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 1e80_1_E DATA FIRST_RESID -2 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVDGQTIYT PSKSTAKLLS GATWSISYGD GSSSGDVYTD TVSVGGLTVT DATA SEQUENCE GQAVESAKKV SSSFTEDSTI DGLLGLAFST LNTVSPQQKT FFDNAKASLD DATA SEQUENCE SPVFTADLGY HAXXPGTYNF GFIDTTAYTG SITYTASTKQ GFWEWTSTGY DATA SEQUENCE AVGSGFSTSI XXXDGIADTG TTLLYLPATV VSAYWAQVSG KSSSSVGGYV DATA SEQUENCE FPcSATLPSF TFGVGSARIV IPGDYIDFGP ISTGScFGGI QSXXXXSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TPTLGFASK 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.676 174.600 0.127 0.000 1.055 -2 S CA 0.000 58.241 58.200 0.069 0.000 1.107 -2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 -1 T N -1.830 112.808 114.554 0.141 0.000 2.754 -1 T HA 0.954 5.291 4.350 -0.021 0.000 0.296 -1 T C -0.043 174.816 174.700 0.265 0.000 1.205 -1 T CA -0.469 61.785 62.100 0.257 0.000 1.009 -1 T CB 1.082 70.085 68.868 0.226 0.000 1.368 -1 T HN 2.176 nan 8.240 nan 0.000 0.509 0 G N -0.515 108.536 108.800 0.418 0.000 2.755 0 G HA2 0.556 4.503 3.960 -0.021 0.000 0.297 0 G HA3 0.556 4.503 3.960 -0.021 0.000 0.297 0 G C -1.516 173.684 174.900 0.500 0.000 1.441 0 G CA -0.416 44.906 45.100 0.371 0.000 0.964 0 G HN 0.949 nan 8.290 nan 0.000 0.540 1 S N -0.418 115.508 115.700 0.377 0.000 2.571 1 S HA 0.867 5.324 4.470 -0.021 0.000 0.284 1 S C -0.323 174.428 174.600 0.252 0.000 1.128 1 S CA 0.161 58.575 58.200 0.357 0.000 0.970 1 S CB 1.300 64.712 63.200 0.353 0.000 1.039 1 S HN 1.968 nan 8.310 nan 0.000 0.485 2 A N 3.325 126.292 122.820 0.244 0.000 2.449 2 A HA 0.762 5.069 4.320 -0.021 0.000 0.302 2 A C -0.236 177.410 177.584 0.103 0.000 1.048 2 A CA -0.684 51.445 52.037 0.153 0.000 0.708 2 A CB 1.516 20.599 19.000 0.138 0.000 1.274 2 A HN 0.670 nan 8.150 nan 0.000 0.410 3 T N 1.779 116.364 114.554 0.052 0.000 2.832 3 T HA 0.465 4.802 4.350 -0.021 0.000 0.296 3 T C 0.190 174.888 174.700 -0.003 0.000 0.968 3 T CA 0.432 62.545 62.100 0.023 0.000 1.107 3 T CB 0.786 69.668 68.868 0.022 0.000 0.916 3 T HN 0.673 nan 8.240 nan 0.000 0.517 4 T N 3.048 117.595 114.554 -0.013 0.000 2.797 4 T HA 0.547 4.884 4.350 -0.021 0.000 0.279 4 T C -0.515 174.237 174.700 0.088 0.000 0.991 4 T CA -0.497 61.608 62.100 0.009 0.000 0.979 4 T CB 0.664 69.527 68.868 -0.008 0.000 0.943 4 T HN 0.577 nan 8.240 nan 0.000 0.444 5 T N 7.243 121.868 114.554 0.118 0.000 2.841 5 T HA 0.568 4.905 4.350 -0.021 0.000 0.283 5 T C -2.720 172.032 174.700 0.086 0.000 1.000 5 T CA -1.364 60.801 62.100 0.109 0.000 0.977 5 T CB 1.728 70.611 68.868 0.026 0.000 0.979 5 T HN 0.385 nan 8.240 nan 0.000 0.446 6 P HA 0.190 nan 4.420 nan 0.000 0.268 6 P C 1.057 178.241 177.300 -0.194 0.000 1.205 6 P CA -0.350 62.547 63.100 -0.338 0.000 0.771 6 P CB 0.354 31.874 31.700 -0.300 0.000 0.858 7 I N -0.308 120.140 120.570 -0.203 0.000 2.761 7 I HA 0.052 4.210 4.170 -0.021 0.000 0.261 7 I C -0.019 176.034 176.117 -0.106 0.000 1.198 7 I CA 0.737 61.969 61.300 -0.114 0.000 1.482 7 I CB -0.321 37.631 38.000 -0.080 0.000 1.100 7 I HN 0.198 nan 8.210 nan 0.000 0.445 8 D N -0.374 119.947 120.400 -0.132 0.000 2.665 8 D HA 0.125 4.752 4.640 -0.021 0.000 0.287 8 D C 0.400 176.606 176.300 -0.156 0.000 1.266 8 D CA -0.097 53.833 54.000 -0.116 0.000 0.830 8 D CB 0.869 41.622 40.800 -0.079 0.000 1.356 8 D HN -0.030 nan 8.370 nan 0.000 0.437 9 S N -0.821 114.774 115.700 -0.175 0.000 2.595 9 S HA -0.013 4.444 4.470 -0.021 0.000 0.235 9 S C 1.287 175.678 174.600 -0.349 0.000 0.974 9 S CA 0.307 58.333 58.200 -0.291 0.000 0.942 9 S CB -0.618 62.419 63.200 -0.271 0.000 0.766 9 S HN 0.508 nan 8.310 nan 0.000 0.536 10 L N 0.425 121.542 121.223 -0.177 0.000 2.693 10 L HA 0.263 4.590 4.340 -0.021 0.000 0.235 10 L C -0.385 176.458 176.870 -0.045 0.000 1.127 10 L CA -0.148 54.621 54.840 -0.119 0.000 0.914 10 L CB -0.180 41.878 42.059 -0.003 0.000 1.193 10 L HN 0.068 nan 8.230 nan 0.000 0.502 11 D N 0.316 120.671 120.400 -0.075 0.000 2.723 11 D HA -0.213 4.414 4.640 -0.021 0.000 0.236 11 D C 0.716 177.010 176.300 -0.010 0.000 1.138 11 D CA 0.739 54.650 54.000 -0.148 0.000 0.676 11 D CB -0.867 39.934 40.800 0.003 0.000 1.069 11 D HN 0.290 nan 8.370 nan 0.000 0.430 12 D N -0.668 119.750 120.400 0.030 0.000 2.218 12 D HA 0.085 4.713 4.640 -0.021 0.000 0.204 12 D C 1.048 177.378 176.300 0.051 0.000 0.976 12 D CA 1.742 55.817 54.000 0.124 0.000 0.853 12 D CB 0.327 41.179 40.800 0.087 0.000 0.939 12 D HN 0.574 nan 8.370 nan 0.000 0.481 13 A N -0.953 121.806 122.820 -0.103 0.000 2.586 13 A HA 0.537 4.844 4.320 -0.021 0.000 0.291 13 A C -1.979 175.455 177.584 -0.250 0.000 1.062 13 A CA -0.730 51.281 52.037 -0.045 0.000 0.666 13 A CB 0.669 19.692 19.000 0.039 0.000 1.281 13 A HN -0.009 nan 8.150 nan 0.000 0.421 14 Y N -0.103 120.234 120.300 0.062 0.000 2.425 14 Y HA 0.650 5.187 4.550 -0.022 0.000 0.344 14 Y C 0.234 176.133 175.900 -0.002 0.000 0.969 14 Y CA -0.581 57.538 58.100 0.031 0.000 1.052 14 Y CB 1.863 40.351 38.460 0.046 0.000 1.215 14 Y HN 0.729 nan 8.280 nan 0.000 0.451 15 I N -0.382 120.240 120.570 0.086 0.000 2.562 15 I HA 0.867 5.024 4.170 -0.021 0.000 0.301 15 I C -0.728 175.341 176.117 -0.079 0.000 1.003 15 I CA -0.726 60.569 61.300 -0.009 0.000 1.127 15 I CB 2.254 40.241 38.000 -0.023 0.000 1.304 15 I HN 0.437 nan 8.210 nan 0.000 0.446 16 T N 4.474 118.908 114.554 -0.201 0.000 2.879 16 T HA 0.455 4.792 4.350 -0.021 0.000 0.290 16 T C -2.766 171.832 174.700 -0.169 0.000 0.993 16 T CA -1.220 60.703 62.100 -0.296 0.000 0.975 16 T CB 1.767 70.115 68.868 -0.866 0.000 0.981 16 T HN 0.486 nan 8.240 nan 0.000 0.439 17 P HA 0.354 nan 4.420 nan 0.000 0.271 17 P C -1.005 176.269 177.300 -0.043 0.000 1.220 17 P CA -0.311 62.756 63.100 -0.054 0.000 0.768 17 P CB 0.755 32.436 31.700 -0.033 0.000 0.848 18 V N 4.348 124.234 119.914 -0.046 0.000 2.638 18 V HA 0.233 4.340 4.120 -0.021 0.000 0.306 18 V C -0.090 175.962 176.094 -0.069 0.000 1.052 18 V CA -0.665 61.593 62.300 -0.069 0.000 0.885 18 V CB 1.931 33.691 31.823 -0.104 0.000 0.999 18 V HN 0.367 nan 8.190 nan 0.000 0.424 19 Q N 3.976 123.739 119.800 -0.062 0.000 2.296 19 Q HA 0.645 4.972 4.340 -0.021 0.000 0.257 19 Q C -0.832 175.133 176.000 -0.058 0.000 0.942 19 Q CA 0.296 56.075 55.803 -0.040 0.000 0.939 19 Q CB 1.413 30.142 28.738 -0.016 0.000 1.198 19 Q HN 0.644 nan 8.270 nan 0.000 0.429 20 I N 2.139 122.677 120.570 -0.054 0.000 2.436 20 I HA 0.739 4.896 4.170 -0.021 0.000 0.289 20 I C 0.470 176.598 176.117 0.018 0.000 1.010 20 I CA -0.580 60.667 61.300 -0.089 0.000 1.098 20 I CB 1.665 39.509 38.000 -0.259 0.000 1.266 20 I HN 0.707 nan 8.210 nan 0.000 0.434 21 G N 4.315 113.136 108.800 0.035 0.000 2.685 21 G HA2 -0.108 3.839 3.960 -0.021 0.000 0.387 21 G HA3 -0.108 3.839 3.960 -0.021 0.000 0.387 21 G C -0.648 174.288 174.900 0.061 0.000 1.324 21 G CA -0.758 44.401 45.100 0.097 0.000 0.878 21 G HN 0.621 nan 8.290 nan 0.000 0.527 22 T N 2.051 116.640 114.554 0.059 0.000 2.949 22 T HA 0.648 4.985 4.350 -0.021 0.000 0.300 22 T C -2.633 172.086 174.700 0.031 0.000 0.988 22 T CA -0.772 61.351 62.100 0.038 0.000 0.993 22 T CB 2.327 71.215 68.868 0.032 0.000 0.984 22 T HN 0.586 nan 8.240 nan 0.000 0.442 23 P HA 0.373 nan 4.420 nan 0.000 0.272 23 P C -0.179 177.140 177.300 0.033 0.000 1.240 23 P CA -0.578 62.537 63.100 0.024 0.000 0.791 23 P CB 0.306 32.017 31.700 0.017 0.000 0.978 24 A N 1.738 124.575 122.820 0.028 0.000 2.565 24 A HA 0.021 4.328 4.320 -0.021 0.000 0.237 24 A C 0.020 177.627 177.584 0.037 0.000 1.053 24 A CA 0.392 52.447 52.037 0.029 0.000 0.755 24 A CB -0.636 18.375 19.000 0.017 0.000 0.980 24 A HN 0.531 nan 8.150 nan 0.000 0.506 25 Q N 1.369 121.201 119.800 0.053 0.000 2.381 25 Q HA 0.312 4.639 4.340 -0.021 0.000 0.263 25 Q C -0.918 175.103 176.000 0.036 0.000 1.030 25 Q CA -0.264 55.578 55.803 0.064 0.000 0.772 25 Q CB 1.710 30.533 28.738 0.141 0.000 1.232 25 Q HN 0.741 nan 8.270 nan 0.000 0.476 26 T N 3.549 118.113 114.554 0.018 0.000 2.761 26 T HA 0.387 4.724 4.350 -0.021 0.000 0.296 26 T C -0.448 174.248 174.700 -0.006 0.000 0.934 26 T CA -0.212 61.887 62.100 -0.002 0.000 1.091 26 T CB 0.198 69.063 68.868 -0.005 0.000 0.896 26 T HN 0.220 nan 8.240 nan 0.000 0.515 27 L N 3.975 125.184 121.223 -0.023 0.000 2.354 27 L HA 0.416 4.743 4.340 -0.021 0.000 0.269 27 L C 0.151 176.993 176.870 -0.046 0.000 1.005 27 L CA -0.508 54.314 54.840 -0.029 0.000 0.819 27 L CB 1.790 43.829 42.059 -0.032 0.000 1.311 27 L HN 0.578 nan 8.230 nan 0.000 0.423 28 N N 3.361 122.033 118.700 -0.047 0.000 2.439 28 N HA 0.549 5.277 4.740 -0.021 0.000 0.249 28 N C -1.210 174.266 175.510 -0.057 0.000 1.003 28 N CA -0.432 52.587 53.050 -0.053 0.000 0.942 28 N CB 0.807 39.265 38.487 -0.049 0.000 1.115 28 N HN 0.322 nan 8.380 nan 0.000 0.505 29 L N 0.730 121.925 121.223 -0.046 0.000 2.334 29 L HA 0.419 4.747 4.340 -0.021 0.000 0.270 29 L C -0.086 176.800 176.870 0.027 0.000 1.018 29 L CA -0.998 53.822 54.840 -0.033 0.000 0.811 29 L CB 1.374 43.421 42.059 -0.020 0.000 1.271 29 L HN 0.421 nan 8.230 nan 0.000 0.443 30 D N 1.446 121.865 120.400 0.033 0.000 2.347 30 D HA 0.204 4.831 4.640 -0.021 0.000 0.235 30 D C -0.759 175.665 176.300 0.208 0.000 1.149 30 D CA -0.317 53.742 54.000 0.098 0.000 0.850 30 D CB 0.499 41.339 40.800 0.065 0.000 1.061 30 D HN -0.003 nan 8.370 nan 0.000 0.487 31 F N 2.580 122.455 119.950 -0.125 0.000 2.502 31 F HA 0.179 4.693 4.527 -0.021 0.000 0.371 31 F C 0.876 176.611 175.800 -0.108 0.000 1.083 31 F CA -0.683 57.167 58.000 -0.249 0.000 1.174 31 F CB 0.457 39.087 39.000 -0.616 0.000 1.096 31 F HN 0.244 nan 8.300 nan 0.000 0.545 32 D N 1.992 122.414 120.400 0.037 0.000 2.462 32 D HA 0.160 4.787 4.640 -0.021 0.000 0.245 32 D C 0.715 177.072 176.300 0.096 0.000 1.122 32 D CA -0.358 53.706 54.000 0.106 0.000 0.864 32 D CB 0.996 41.880 40.800 0.139 0.000 1.098 32 D HN 0.512 nan 8.370 nan 0.000 0.541 33 T N 0.067 114.701 114.554 0.133 0.000 3.194 33 T HA 0.206 4.543 4.350 -0.021 0.000 0.251 33 T C 1.345 176.298 174.700 0.422 0.000 1.132 33 T CA 0.085 62.301 62.100 0.193 0.000 1.028 33 T CB 0.221 69.120 68.868 0.051 0.000 0.976 33 T HN 0.310 nan 8.240 nan 0.000 0.535 34 G N 0.745 109.789 108.800 0.407 0.000 3.324 34 G HA2 0.447 4.395 3.960 -0.021 0.000 0.251 34 G HA3 0.447 4.395 3.960 -0.021 0.000 0.251 34 G C 0.195 175.421 174.900 0.544 0.000 1.072 34 G CA 0.086 45.541 45.100 0.592 0.000 0.787 34 G HN 0.742 nan 8.290 nan 0.000 0.537 35 S N -1.620 114.291 115.700 0.351 0.000 2.638 35 S HA 0.652 5.109 4.470 -0.021 0.000 0.274 35 S C -0.253 174.439 174.600 0.153 0.000 1.157 35 S CA -0.385 57.978 58.200 0.272 0.000 0.826 35 S CB 1.897 65.345 63.200 0.414 0.000 1.139 35 S HN -0.069 nan 8.310 nan 0.000 0.474 36 S N 0.419 116.182 115.700 0.105 0.000 2.843 36 S HA 0.405 4.862 4.470 -0.021 0.000 0.249 36 S C -1.357 173.261 174.600 0.031 0.000 1.047 36 S CA -0.431 57.800 58.200 0.051 0.000 1.042 36 S CB -0.151 63.068 63.200 0.031 0.000 0.936 36 S HN 0.702 nan 8.310 nan 0.000 0.531 37 D N 1.430 121.863 120.400 0.056 0.000 2.362 37 D HA 0.392 5.019 4.640 -0.021 0.000 0.247 37 D C -0.972 175.304 176.300 -0.040 0.000 1.050 37 D CA -0.336 53.666 54.000 0.003 0.000 0.839 37 D CB 1.533 42.358 40.800 0.042 0.000 1.283 37 D HN 0.093 nan 8.370 nan 0.000 0.477 38 L N 4.717 125.859 121.223 -0.136 0.000 2.321 38 L HA 0.441 4.768 4.340 -0.021 0.000 0.272 38 L C -1.106 175.631 176.870 -0.223 0.000 1.050 38 L CA -0.598 54.125 54.840 -0.195 0.000 0.893 38 L CB 0.043 41.985 42.059 -0.195 0.000 1.272 38 L HN 0.457 nan 8.230 nan 0.000 0.435 39 W N 6.003 127.076 121.300 -0.377 0.000 2.706 39 W HA 0.756 5.404 4.660 -0.021 0.000 0.346 39 W C -1.655 174.742 176.519 -0.202 0.000 1.071 39 W CA -0.931 56.143 57.345 -0.451 0.000 1.206 39 W CB 1.179 30.149 29.460 -0.816 0.000 1.413 39 W HN 0.225 nan 8.180 nan 0.000 0.542 40 V N -0.548 119.476 119.914 0.182 0.000 3.087 40 V HA 0.546 4.653 4.120 -0.021 0.000 0.306 40 V C -1.017 175.291 176.094 0.357 0.000 1.187 40 V CA -1.356 60.991 62.300 0.078 0.000 0.999 40 V CB 1.733 33.553 31.823 -0.006 0.000 1.049 40 V HN 0.533 nan 8.190 nan 0.000 0.431 41 F N 2.683 122.755 119.950 0.203 0.000 2.553 41 F HA 0.640 5.154 4.527 -0.022 0.000 0.356 41 F C 1.191 177.121 175.800 0.217 0.000 1.142 41 F CA 1.663 59.813 58.000 0.251 0.000 1.322 41 F CB 1.338 40.439 39.000 0.168 0.000 1.126 41 F HN 1.066 nan 8.300 nan 0.000 0.599 42 S N -0.630 115.280 115.700 0.350 0.000 2.752 42 S HA 0.319 4.776 4.470 -0.021 0.000 0.284 42 S C 0.369 175.057 174.600 0.147 0.000 1.189 42 S CA -0.167 58.172 58.200 0.231 0.000 0.835 42 S CB 0.939 64.274 63.200 0.225 0.000 1.192 42 S HN 0.563 nan 8.310 nan 0.000 0.506 43 S N -0.312 115.418 115.700 0.050 0.000 2.555 43 S HA 0.041 4.499 4.470 -0.021 0.000 0.230 43 S C 0.859 175.489 174.600 0.050 0.000 0.978 43 S CA 0.794 59.013 58.200 0.030 0.000 0.934 43 S CB -0.709 62.472 63.200 -0.031 0.000 0.766 43 S HN 0.721 nan 8.310 nan 0.000 0.533 44 E N 1.149 121.393 120.200 0.075 0.000 2.340 44 E HA 0.053 4.391 4.350 -0.021 0.000 0.194 44 E C -0.094 176.549 176.600 0.072 0.000 0.996 44 E CA 0.217 56.665 56.400 0.080 0.000 0.869 44 E CB 0.005 29.775 29.700 0.117 0.000 0.835 44 E HN 0.449 nan 8.360 nan 0.000 0.493 45 T N 2.229 116.839 114.554 0.093 0.000 2.928 45 T HA 0.008 4.345 4.350 -0.021 0.000 0.305 45 T C 0.306 175.049 174.700 0.072 0.000 1.035 45 T CA 0.123 62.267 62.100 0.073 0.000 1.145 45 T CB 0.883 69.824 68.868 0.122 0.000 0.963 45 T HN -0.071 nan 8.240 nan 0.000 0.545 46 T N 3.429 118.007 114.554 0.041 0.000 2.849 46 T HA 0.126 4.463 4.350 -0.021 0.000 0.289 46 T C 1.710 176.454 174.700 0.073 0.000 1.010 46 T CA 0.140 62.265 62.100 0.043 0.000 1.161 46 T CB 0.261 69.143 68.868 0.023 0.000 0.989 46 T HN 0.737 nan 8.240 nan 0.000 0.523 47 A N 3.995 126.853 122.820 0.063 0.000 1.927 47 A HA -0.167 4.140 4.320 -0.021 0.000 0.220 47 A C 2.439 180.069 177.584 0.076 0.000 1.185 47 A CA 2.200 54.278 52.037 0.069 0.000 0.639 47 A CB -0.885 18.144 19.000 0.048 0.000 0.820 47 A HN 0.906 nan 8.150 nan 0.000 0.451 48 S N -0.653 115.086 115.700 0.064 0.000 2.515 48 S HA -0.038 4.419 4.470 -0.021 0.000 0.231 48 S C 1.033 175.688 174.600 0.091 0.000 0.987 48 S CA 1.123 59.361 58.200 0.064 0.000 0.936 48 S CB -0.206 63.022 63.200 0.047 0.000 0.766 48 S HN 0.689 nan 8.310 nan 0.000 0.528 49 E N 0.851 121.122 120.200 0.119 0.000 2.465 49 E HA 0.245 4.582 4.350 -0.021 0.000 0.195 49 E C -0.274 176.499 176.600 0.289 0.000 1.028 49 E CA -0.189 56.315 56.400 0.173 0.000 0.899 49 E CB 1.292 31.075 29.700 0.138 0.000 1.032 49 E HN 0.466 nan 8.360 nan 0.000 0.468 50 V N -0.546 119.507 119.914 0.232 0.000 2.444 50 V HA 0.416 4.523 4.120 -0.021 0.000 0.294 50 V C -1.157 174.994 176.094 0.094 0.000 1.022 50 V CA -0.594 61.842 62.300 0.226 0.000 0.850 50 V CB 1.851 33.815 31.823 0.235 0.000 0.992 50 V HN -0.076 nan 8.190 nan 0.000 0.426 51 D N 3.997 124.417 120.400 0.034 0.000 2.513 51 D HA 0.486 5.113 4.640 -0.021 0.000 0.295 51 D C 0.920 177.195 176.300 -0.042 0.000 1.202 51 D CA 0.723 54.728 54.000 0.009 0.000 0.849 51 D CB 0.905 41.725 40.800 0.033 0.000 1.116 51 D HN 1.323 nan 8.370 nan 0.000 0.502 52 G N 2.018 110.782 108.800 -0.059 0.000 2.195 52 G HA2 -0.266 3.681 3.960 -0.021 0.000 0.224 52 G HA3 -0.266 3.681 3.960 -0.021 0.000 0.224 52 G C 0.459 175.284 174.900 -0.125 0.000 0.990 52 G CA -0.317 44.739 45.100 -0.073 0.000 0.639 52 G HN 0.408 nan 8.290 nan 0.000 0.514 53 Q N 1.265 120.928 119.800 -0.230 0.000 2.373 53 Q HA 0.570 4.898 4.340 -0.021 0.000 0.255 53 Q C 0.517 176.402 176.000 -0.193 0.000 0.980 53 Q CA 0.524 56.125 55.803 -0.336 0.000 0.882 53 Q CB 0.734 28.949 28.738 -0.871 0.000 1.249 53 Q HN 0.198 nan 8.270 nan 0.000 0.438 54 T N 2.827 117.304 114.554 -0.128 0.000 2.851 54 T HA 0.430 4.767 4.350 -0.021 0.000 0.298 54 T C 0.184 174.899 174.700 0.026 0.000 0.977 54 T CA -0.409 61.668 62.100 -0.039 0.000 1.126 54 T CB -0.036 68.819 68.868 -0.022 0.000 0.916 54 T HN 0.479 nan 8.240 nan 0.000 0.529 55 I N 0.808 121.422 120.570 0.073 0.000 2.607 55 I HA 0.626 4.783 4.170 -0.021 0.000 0.305 55 I C -0.752 175.464 176.117 0.165 0.000 0.995 55 I CA -1.396 59.999 61.300 0.158 0.000 1.148 55 I CB 1.275 39.364 38.000 0.149 0.000 1.323 55 I HN 0.460 nan 8.210 nan 0.000 0.461 56 Y N 3.621 123.958 120.300 0.061 0.000 2.313 56 Y HA 0.447 4.984 4.550 -0.021 0.000 0.332 56 Y C -0.502 175.387 175.900 -0.019 0.000 1.071 56 Y CA -0.396 57.709 58.100 0.007 0.000 1.169 56 Y CB 1.305 39.762 38.460 -0.004 0.000 1.192 56 Y HN 0.633 nan 8.280 nan 0.000 0.487 57 T N 10.076 124.313 114.554 -0.529 0.000 3.042 57 T HA 0.194 4.531 4.350 -0.021 0.000 0.356 57 T C -1.893 172.339 174.700 -0.781 0.000 1.233 57 T CA -1.255 60.532 62.100 -0.521 0.000 1.038 57 T CB 0.990 69.721 68.868 -0.228 0.000 1.089 57 T HN 0.541 nan 8.240 nan 0.000 0.531 58 P HA -0.169 nan 4.420 nan 0.000 0.216 58 P C 1.682 178.753 177.300 -0.381 0.000 1.150 58 P CA 1.138 63.716 63.100 -0.871 0.000 0.843 58 P CB 0.048 31.123 31.700 -1.043 0.000 0.787 59 S N -0.913 114.632 115.700 -0.257 0.000 2.515 59 S HA -0.019 4.438 4.470 -0.021 0.000 0.231 59 S C 1.744 176.285 174.600 -0.098 0.000 0.987 59 S CA 0.643 58.773 58.200 -0.116 0.000 0.936 59 S CB -0.756 62.403 63.200 -0.068 0.000 0.766 59 S HN 0.195 nan 8.310 nan 0.000 0.528 60 K N 1.096 121.412 120.400 -0.139 0.000 2.400 60 K HA 0.218 4.525 4.320 -0.021 0.000 0.194 60 K C 0.645 177.213 176.600 -0.053 0.000 1.033 60 K CA 0.135 56.371 56.287 -0.084 0.000 1.021 60 K CB 0.262 32.709 32.500 -0.088 0.000 0.808 60 K HN 0.325 nan 8.250 nan 0.000 0.505 61 S N 0.965 116.628 115.700 -0.062 0.000 2.508 61 S HA 0.073 4.530 4.470 -0.021 0.000 0.284 61 S C 0.579 175.189 174.600 0.017 0.000 1.192 61 S CA -0.791 57.412 58.200 0.005 0.000 1.070 61 S CB 1.121 64.360 63.200 0.065 0.000 1.004 61 S HN 0.276 nan 8.310 nan 0.000 0.493 62 T N 2.412 116.982 114.554 0.028 0.000 3.406 62 T HA 0.568 4.905 4.350 -0.021 0.000 0.244 62 T C 0.602 175.327 174.700 0.042 0.000 0.949 62 T CA 0.124 62.242 62.100 0.030 0.000 0.926 62 T CB -1.399 67.482 68.868 0.023 0.000 1.089 62 T HN 1.686 nan 8.240 nan 0.000 0.604 63 A N 0.326 123.209 122.820 0.106 0.000 2.437 63 A HA -0.013 4.294 4.320 -0.021 0.000 0.686 63 A C -0.072 177.629 177.584 0.194 0.000 0.152 63 A CA 0.306 52.441 52.037 0.164 0.000 0.079 63 A CB -1.034 18.038 19.000 0.119 0.000 3.971 63 A HN 0.873 nan 8.150 nan 0.000 0.548 64 K N 1.180 121.745 120.400 0.276 0.000 2.588 64 K HA 0.548 4.855 4.320 -0.021 0.000 0.250 64 K C -0.881 175.826 176.600 0.178 0.000 0.972 64 K CA -0.868 55.543 56.287 0.205 0.000 0.821 64 K CB 1.136 33.700 32.500 0.107 0.000 1.249 64 K HN 1.241 nan 8.250 nan 0.000 0.442 65 L N 4.762 126.002 121.223 0.028 0.000 2.462 65 L HA 0.175 4.502 4.340 -0.021 0.000 0.272 65 L C -0.595 176.163 176.870 -0.187 0.000 1.166 65 L CA -0.027 54.602 54.840 -0.350 0.000 0.880 65 L CB 0.443 42.293 42.059 -0.347 0.000 1.142 65 L HN 0.623 nan 8.230 nan 0.000 0.473 66 L N 5.687 126.786 121.223 -0.206 0.000 2.375 66 L HA 0.255 4.583 4.340 -0.021 0.000 0.276 66 L C 0.406 177.220 176.870 -0.093 0.000 1.162 66 L CA 0.300 55.083 54.840 -0.096 0.000 0.991 66 L CB -0.165 41.864 42.059 -0.051 0.000 1.315 66 L HN 0.817 nan 8.230 nan 0.000 0.431 67 S N 3.633 119.287 115.700 -0.077 0.000 2.673 67 S HA 0.306 4.763 4.470 -0.021 0.000 0.308 67 S C 1.451 176.026 174.600 -0.042 0.000 1.246 67 S CA 0.589 58.752 58.200 -0.061 0.000 1.077 67 S CB -0.178 62.997 63.200 -0.042 0.000 0.814 67 S HN 1.466 nan 8.310 nan 0.000 0.503 68 G N 2.882 111.658 108.800 -0.040 0.000 2.253 68 G HA2 -0.119 3.828 3.960 -0.021 0.000 0.251 68 G HA3 -0.119 3.828 3.960 -0.021 0.000 0.251 68 G C 0.329 175.220 174.900 -0.015 0.000 0.998 68 G CA 0.046 45.131 45.100 -0.025 0.000 0.621 68 G HN 1.797 nan 8.290 nan 0.000 0.524 69 A N 0.535 123.347 122.820 -0.013 0.000 2.388 69 A HA 0.780 5.088 4.320 -0.021 0.000 0.257 69 A C 0.671 178.282 177.584 0.045 0.000 1.095 69 A CA 1.312 53.358 52.037 0.016 0.000 0.791 69 A CB 0.486 19.497 19.000 0.018 0.000 1.029 69 A HN 1.807 nan 8.150 nan 0.000 0.489 70 T N -0.337 114.260 114.554 0.071 0.000 2.883 70 T HA 0.805 5.142 4.350 -0.021 0.000 0.296 70 T C -0.721 174.092 174.700 0.188 0.000 1.117 70 T CA -0.689 61.464 62.100 0.088 0.000 1.006 70 T CB 1.603 70.467 68.868 -0.008 0.000 1.191 70 T HN 1.407 nan 8.240 nan 0.000 0.508 71 W N -0.335 120.934 121.300 -0.052 0.000 3.107 71 W HA 0.790 5.437 4.660 -0.021 0.000 0.331 71 W C -1.868 174.589 176.519 -0.103 0.000 1.204 71 W CA -1.253 56.052 57.345 -0.065 0.000 1.184 71 W CB 1.145 30.575 29.460 -0.051 0.000 1.421 71 W HN 0.878 nan 8.180 nan 0.000 0.544 72 S N 2.611 118.322 115.700 0.019 0.000 2.616 72 S HA 0.554 5.011 4.470 -0.021 0.000 0.276 72 S C -1.722 172.857 174.600 -0.036 0.000 1.159 72 S CA -0.448 57.639 58.200 -0.187 0.000 1.000 72 S CB 0.863 63.950 63.200 -0.188 0.000 1.117 72 S HN 0.528 nan 8.310 nan 0.000 0.464 73 I N 3.910 124.440 120.570 -0.067 0.000 2.828 73 I HA 0.802 4.959 4.170 -0.021 0.000 0.302 73 I C -0.837 175.154 176.117 -0.210 0.000 1.101 73 I CA -0.222 61.008 61.300 -0.116 0.000 1.031 73 I CB 2.183 40.123 38.000 -0.099 0.000 1.231 73 I HN 0.661 nan 8.210 nan 0.000 0.427 74 S N 4.557 120.094 115.700 -0.272 0.000 2.571 74 S HA 0.624 5.082 4.470 -0.021 0.000 0.284 74 S C -1.309 173.159 174.600 -0.219 0.000 1.128 74 S CA -0.629 57.472 58.200 -0.164 0.000 0.970 74 S CB 1.101 64.276 63.200 -0.042 0.000 1.039 74 S HN 0.496 nan 8.310 nan 0.000 0.485 75 Y N 1.112 121.514 120.300 0.170 0.000 2.545 75 Y HA 0.627 5.164 4.550 -0.021 0.000 0.324 75 Y C 1.879 177.845 175.900 0.109 0.000 1.220 75 Y CA -0.275 57.929 58.100 0.173 0.000 1.290 75 Y CB 0.684 39.280 38.460 0.227 0.000 1.355 75 Y HN 0.811 nan 8.280 nan 0.000 0.516 76 G N -0.053 108.911 108.800 0.273 0.000 2.450 76 G HA2 -0.272 3.675 3.960 -0.021 0.000 0.220 76 G HA3 -0.272 3.675 3.960 -0.021 0.000 0.220 76 G C 0.801 175.750 174.900 0.082 0.000 1.130 76 G CA 1.277 46.454 45.100 0.129 0.000 0.760 76 G HN 0.778 nan 8.290 nan 0.000 0.557 77 D N -1.243 119.220 120.400 0.105 0.000 2.340 77 D HA 0.269 4.896 4.640 -0.021 0.000 0.220 77 D C 1.681 178.014 176.300 0.055 0.000 1.039 77 D CA 0.742 54.773 54.000 0.052 0.000 0.866 77 D CB -0.299 40.517 40.800 0.026 0.000 0.913 77 D HN 0.490 nan 8.370 nan 0.000 0.523 78 G N -0.019 108.840 108.800 0.099 0.000 2.213 78 G HA2 -0.289 3.658 3.960 -0.021 0.000 0.226 78 G HA3 -0.289 3.658 3.960 -0.021 0.000 0.226 78 G C 0.607 175.579 174.900 0.120 0.000 0.992 78 G CA 0.268 45.419 45.100 0.085 0.000 0.632 78 G HN 0.739 nan 8.290 nan 0.000 0.511 79 S N 0.048 115.841 115.700 0.155 0.000 2.641 79 S HA 0.691 5.148 4.470 -0.021 0.000 0.251 79 S C 0.394 175.254 174.600 0.433 0.000 1.332 79 S CA 1.111 59.439 58.200 0.213 0.000 0.968 79 S CB 1.484 64.664 63.200 -0.034 0.000 0.987 79 S HN 2.370 nan 8.310 nan 0.000 0.587 80 S N -1.675 113.900 115.700 -0.208 0.000 2.712 80 S HA 0.583 5.040 4.470 -0.021 0.000 0.279 80 S C -0.964 173.046 174.600 -0.985 0.000 1.025 80 S CA -0.413 57.403 58.200 -0.641 0.000 0.861 80 S CB 0.381 62.852 63.200 -1.215 0.000 1.091 80 S HN 2.225 nan 8.310 nan 0.000 0.457 81 S N 0.139 115.030 115.700 -1.347 0.000 2.587 81 S HA 1.006 5.463 4.470 -0.021 0.000 0.269 81 S C -0.002 173.688 174.600 -1.517 0.000 1.154 81 S CA -0.117 57.000 58.200 -1.806 0.000 0.824 81 S CB 0.810 63.469 63.200 -0.902 0.000 1.118 81 S HN 2.632 nan 8.310 nan 0.000 0.462 82 G N 0.911 108.771 108.800 -1.566 0.000 2.441 82 G HA2 0.480 4.427 3.960 -0.021 0.000 0.225 82 G HA3 0.480 4.427 3.960 -0.021 0.000 0.225 82 G C -2.056 172.732 174.900 -0.188 0.000 1.200 82 G CA 0.103 44.860 45.100 -0.573 0.000 0.947 82 G HN 1.080 nan 8.290 nan 0.000 0.484 83 D N -1.170 119.359 120.400 0.215 0.000 2.569 83 D HA 0.685 5.313 4.640 -0.021 0.000 0.266 83 D C -0.153 176.388 176.300 0.402 0.000 1.164 83 D CA -0.835 53.313 54.000 0.248 0.000 1.071 83 D CB 1.379 42.240 40.800 0.102 0.000 1.183 83 D HN 0.584 nan 8.370 nan 0.000 0.613 84 V N -0.673 119.342 119.914 0.168 0.000 2.823 84 V HA 0.509 4.616 4.120 -0.021 0.000 0.312 84 V C -1.225 174.857 176.094 -0.021 0.000 1.072 84 V CA -0.742 61.639 62.300 0.135 0.000 0.937 84 V CB 1.238 33.111 31.823 0.084 0.000 1.013 84 V HN 0.554 nan 8.190 nan 0.000 0.430 85 Y N 0.564 120.917 120.300 0.088 0.000 2.581 85 Y HA 0.684 5.221 4.550 -0.021 0.000 0.345 85 Y C 0.403 176.332 175.900 0.050 0.000 1.036 85 Y CA -0.749 57.405 58.100 0.090 0.000 1.042 85 Y CB 2.520 41.078 38.460 0.162 0.000 1.289 85 Y HN 0.716 nan 8.280 nan 0.000 0.471 86 T N -1.027 113.659 114.554 0.220 0.000 2.856 86 T HA 0.741 5.078 4.350 -0.021 0.000 0.283 86 T C -1.181 173.597 174.700 0.129 0.000 1.008 86 T CA -0.436 61.737 62.100 0.123 0.000 0.997 86 T CB 2.064 70.974 68.868 0.070 0.000 0.992 86 T HN 0.579 nan 8.240 nan 0.000 0.454 87 D N 0.315 120.759 120.400 0.072 0.000 2.713 87 D HA 0.352 4.979 4.640 -0.021 0.000 0.306 87 D C -1.016 175.299 176.300 0.024 0.000 1.299 87 D CA -0.346 53.692 54.000 0.062 0.000 0.823 87 D CB 2.127 42.973 40.800 0.076 0.000 1.353 87 D HN 0.615 nan 8.370 nan 0.000 0.447 88 T N 0.495 115.063 114.554 0.024 0.000 2.817 88 T HA 0.532 4.869 4.350 -0.021 0.000 0.293 88 T C -0.206 174.494 174.700 -0.000 0.000 0.964 88 T CA -0.337 61.772 62.100 0.015 0.000 1.085 88 T CB 0.895 69.775 68.868 0.020 0.000 0.921 88 T HN 0.122 nan 8.240 nan 0.000 0.502 89 V N 3.159 123.085 119.914 0.020 0.000 2.483 89 V HA 0.487 4.595 4.120 -0.021 0.000 0.297 89 V C -0.265 175.873 176.094 0.072 0.000 1.027 89 V CA -0.805 61.500 62.300 0.009 0.000 0.855 89 V CB 2.083 33.908 31.823 0.002 0.000 0.995 89 V HN 0.936 nan 8.190 nan 0.000 0.424 90 S N 3.433 119.138 115.700 0.009 0.000 2.473 90 S HA 0.668 5.125 4.470 -0.021 0.000 0.307 90 S C -0.467 174.109 174.600 -0.040 0.000 1.094 90 S CA -0.588 57.631 58.200 0.032 0.000 1.070 90 S CB 1.883 65.099 63.200 0.026 0.000 1.019 90 S HN 0.457 nan 8.310 nan 0.000 0.480 91 V N 2.514 122.404 119.914 -0.038 0.000 2.304 91 V HA 0.564 4.671 4.120 -0.021 0.000 0.278 91 V C 0.925 177.048 176.094 0.048 0.000 1.018 91 V CA -0.376 61.875 62.300 -0.082 0.000 0.814 91 V CB 0.396 32.021 31.823 -0.330 0.000 1.021 91 V HN 1.223 nan 8.190 nan 0.000 0.440 92 G N 3.674 112.514 108.800 0.066 0.000 2.356 92 G HA2 0.057 4.005 3.960 -0.021 0.000 0.296 92 G HA3 0.057 4.005 3.960 -0.021 0.000 0.296 92 G C 1.146 176.114 174.900 0.112 0.000 1.022 92 G CA 0.942 46.105 45.100 0.105 0.000 0.961 92 G HN 2.053 nan 8.290 nan 0.000 0.510 93 G N -1.696 107.153 108.800 0.080 0.000 2.397 93 G HA2 -0.028 3.919 3.960 -0.021 0.000 0.211 93 G HA3 -0.028 3.919 3.960 -0.021 0.000 0.211 93 G C 0.508 175.453 174.900 0.075 0.000 1.077 93 G CA 0.207 45.352 45.100 0.076 0.000 0.649 93 G HN 1.755 nan 8.290 nan 0.000 0.511 94 L N 3.555 124.836 121.223 0.098 0.000 2.433 94 L HA 0.632 4.959 4.340 -0.021 0.000 0.275 94 L C 0.133 177.051 176.870 0.080 0.000 1.128 94 L CA 0.567 55.457 54.840 0.084 0.000 0.875 94 L CB 0.643 42.757 42.059 0.092 0.000 1.171 94 L HN 0.221 nan 8.230 nan 0.000 0.463 95 T N 4.772 119.346 114.554 0.034 0.000 2.794 95 T HA 0.580 4.917 4.350 -0.021 0.000 0.280 95 T C -0.620 174.067 174.700 -0.021 0.000 0.987 95 T CA -0.424 61.694 62.100 0.031 0.000 0.993 95 T CB 1.452 70.332 68.868 0.020 0.000 0.939 95 T HN 0.330 nan 8.240 nan 0.000 0.449 96 V N 4.069 123.981 119.914 -0.003 0.000 2.443 96 V HA 0.505 4.612 4.120 -0.021 0.000 0.293 96 V C 0.498 176.577 176.094 -0.024 0.000 1.021 96 V CA -0.889 61.365 62.300 -0.076 0.000 0.848 96 V CB 1.870 33.568 31.823 -0.208 0.000 0.998 96 V HN 1.101 nan 8.190 nan 0.000 0.424 97 T N 1.075 115.609 114.554 -0.033 0.000 2.882 97 T HA 0.605 4.942 4.350 -0.021 0.000 0.287 97 T C 0.961 175.652 174.700 -0.016 0.000 0.992 97 T CA 0.350 62.442 62.100 -0.013 0.000 1.076 97 T CB 1.475 70.338 68.868 -0.008 0.000 0.961 97 T HN 1.896 nan 8.240 nan 0.000 0.490 98 G N 1.372 110.173 108.800 0.001 0.000 2.147 98 G HA2 -0.239 3.708 3.960 -0.021 0.000 0.244 98 G HA3 -0.239 3.708 3.960 -0.021 0.000 0.244 98 G C -0.109 174.790 174.900 -0.001 0.000 1.005 98 G CA 0.275 45.378 45.100 0.004 0.000 0.713 98 G HN 1.114 nan 8.290 nan 0.000 0.515 99 Q N 0.537 120.337 119.800 -0.000 0.000 2.314 99 Q HA 0.668 4.995 4.340 -0.021 0.000 0.258 99 Q C 0.549 176.548 176.000 -0.001 0.000 0.954 99 Q CA 0.476 56.278 55.803 -0.002 0.000 0.890 99 Q CB 0.937 29.690 28.738 0.025 0.000 1.210 99 Q HN 1.269 nan 8.270 nan 0.000 0.410 100 A N 4.202 127.016 122.820 -0.011 0.000 2.444 100 A HA 0.418 4.725 4.320 -0.021 0.000 0.273 100 A C -0.761 176.796 177.584 -0.045 0.000 1.136 100 A CA -0.480 51.550 52.037 -0.012 0.000 0.799 100 A CB 0.153 19.140 19.000 -0.022 0.000 1.081 100 A HN 0.562 nan 8.150 nan 0.000 0.509 101 V N 4.756 124.660 119.914 -0.017 0.000 2.293 101 V HA 0.146 4.253 4.120 -0.021 0.000 0.275 101 V C 0.051 176.141 176.094 -0.007 0.000 1.021 101 V CA -0.384 61.871 62.300 -0.074 0.000 0.815 101 V CB 0.702 32.434 31.823 -0.151 0.000 1.025 101 V HN 0.967 nan 8.190 nan 0.000 0.448 102 E N 2.714 122.818 120.200 -0.159 0.000 2.166 102 E HA 0.201 4.538 4.350 -0.021 0.000 0.279 102 E C 0.281 176.907 176.600 0.042 0.000 1.095 102 E CA 0.011 56.235 56.400 -0.293 0.000 0.888 102 E CB 0.891 29.883 29.700 -1.180 0.000 1.041 102 E HN 0.625 nan 8.360 nan 0.000 0.414 103 S N 2.980 118.929 115.700 0.416 0.000 2.430 103 S HA 0.429 4.887 4.470 -0.021 0.000 0.289 103 S C -0.010 174.952 174.600 0.604 0.000 1.143 103 S CA -0.842 57.655 58.200 0.494 0.000 1.067 103 S CB 0.640 64.137 63.200 0.495 0.000 0.964 103 S HN 0.529 nan 8.310 nan 0.000 0.485 104 A N 4.712 127.843 122.820 0.518 0.000 2.450 104 A HA 0.380 4.687 4.320 -0.021 0.000 0.255 104 A C 0.913 178.530 177.584 0.055 0.000 1.096 104 A CA -0.324 51.888 52.037 0.292 0.000 0.778 104 A CB 0.248 19.292 19.000 0.073 0.000 1.031 104 A HN 1.020 nan 8.150 nan 0.000 0.494 105 K N 0.589 120.922 120.400 -0.112 0.000 2.350 105 K HA 0.129 4.437 4.320 -0.021 0.000 0.196 105 K C -0.004 176.508 176.600 -0.147 0.000 1.084 105 K CA 0.798 57.025 56.287 -0.099 0.000 0.967 105 K CB 0.265 32.695 32.500 -0.115 0.000 0.950 105 K HN 0.646 nan 8.250 nan 0.000 0.512 106 K N 1.179 121.423 120.400 -0.260 0.000 2.468 106 K HA 0.313 4.620 4.320 -0.021 0.000 0.252 106 K C -1.339 175.077 176.600 -0.307 0.000 0.932 106 K CA -0.724 55.425 56.287 -0.229 0.000 0.794 106 K CB 2.688 35.056 32.500 -0.220 0.000 1.241 106 K HN -0.121 nan 8.250 nan 0.000 0.428 107 V N -0.984 118.819 119.914 -0.185 0.000 2.789 107 V HA 0.533 4.641 4.120 -0.021 0.000 0.311 107 V C 0.125 176.273 176.094 0.090 0.000 1.073 107 V CA -0.913 61.300 62.300 -0.144 0.000 0.921 107 V CB 1.624 33.332 31.823 -0.191 0.000 1.009 107 V HN 0.859 nan 8.190 nan 0.000 0.426 108 S N 2.380 118.230 115.700 0.249 0.000 2.584 108 S HA 0.158 4.615 4.470 -0.021 0.000 0.270 108 S C 1.594 176.344 174.600 0.250 0.000 1.346 108 S CA 0.282 58.623 58.200 0.234 0.000 1.018 108 S CB 1.090 64.440 63.200 0.250 0.000 0.899 108 S HN 2.120 nan 8.310 nan 0.000 0.542 109 S N 1.267 117.055 115.700 0.146 0.000 2.400 109 S HA -0.193 4.264 4.470 -0.021 0.000 0.232 109 S C 1.983 176.655 174.600 0.120 0.000 1.025 109 S CA 1.427 59.702 58.200 0.125 0.000 0.993 109 S CB -1.455 61.788 63.200 0.072 0.000 0.808 109 S HN 1.169 nan 8.310 nan 0.000 0.478 110 S N 0.697 116.434 115.700 0.061 0.000 2.399 110 S HA -0.020 4.437 4.470 -0.021 0.000 0.231 110 S C 1.534 176.126 174.600 -0.014 0.000 1.022 110 S CA 0.852 59.031 58.200 -0.036 0.000 0.983 110 S CB -0.974 62.127 63.200 -0.164 0.000 0.803 110 S HN 0.476 nan 8.310 nan 0.000 0.480 111 F N 2.664 122.739 119.950 0.208 0.000 2.146 111 F HA 0.037 4.551 4.527 -0.021 0.000 0.298 111 F C 2.955 178.971 175.800 0.360 0.000 1.096 111 F CA 1.369 59.568 58.000 0.332 0.000 1.275 111 F CB -1.323 37.941 39.000 0.441 0.000 1.008 111 F HN 0.184 nan 8.300 nan 0.000 0.480 112 T N -0.843 114.007 114.554 0.494 0.000 2.788 112 T HA -0.207 4.131 4.350 -0.021 0.000 0.268 112 T C 1.695 176.509 174.700 0.189 0.000 1.044 112 T CA 1.522 63.835 62.100 0.355 0.000 1.139 112 T CB -0.326 68.703 68.868 0.267 0.000 0.867 112 T HN 0.232 nan 8.240 nan 0.000 0.454 113 E N 0.664 120.951 120.200 0.146 0.000 2.409 113 E HA -0.034 4.303 4.350 -0.021 0.000 0.198 113 E C 0.413 177.047 176.600 0.057 0.000 1.024 113 E CA 0.365 56.811 56.400 0.076 0.000 0.861 113 E CB 0.181 29.910 29.700 0.049 0.000 0.788 113 E HN 0.275 nan 8.360 nan 0.000 0.521 114 D N -0.296 120.159 120.400 0.092 0.000 2.456 114 D HA 0.032 4.660 4.640 -0.021 0.000 0.219 114 D C 0.447 176.759 176.300 0.019 0.000 1.126 114 D CA 0.005 54.042 54.000 0.062 0.000 0.890 114 D CB 1.118 41.980 40.800 0.102 0.000 1.025 114 D HN 0.057 nan 8.370 nan 0.000 0.511 115 S N 0.601 116.288 115.700 -0.023 0.000 2.527 115 S HA -0.115 4.342 4.470 -0.021 0.000 0.222 115 S C 1.661 176.212 174.600 -0.081 0.000 0.985 115 S CA 0.513 58.668 58.200 -0.074 0.000 0.921 115 S CB -0.042 63.124 63.200 -0.056 0.000 0.772 115 S HN 0.434 nan 8.310 nan 0.000 0.529 116 T N -0.284 114.242 114.554 -0.047 0.000 3.081 116 T HA 0.389 4.726 4.350 -0.021 0.000 0.255 116 T C 0.490 175.166 174.700 -0.040 0.000 1.113 116 T CA -0.105 61.968 62.100 -0.046 0.000 1.082 116 T CB -0.498 68.348 68.868 -0.036 0.000 0.939 116 T HN 0.405 nan 8.240 nan 0.000 0.506 117 I N 2.274 122.832 120.570 -0.020 0.000 2.355 117 I HA 0.325 4.482 4.170 -0.021 0.000 0.288 117 I C -0.007 176.097 176.117 -0.022 0.000 0.999 117 I CA -0.723 60.581 61.300 0.006 0.000 1.163 117 I CB 1.800 39.853 38.000 0.090 0.000 1.316 117 I HN -0.071 nan 8.210 nan 0.000 0.454 118 D N 4.687 125.054 120.400 -0.055 0.000 2.354 118 D HA 0.244 4.871 4.640 -0.021 0.000 0.209 118 D C 0.809 177.136 176.300 0.046 0.000 1.015 118 D CA 0.518 54.499 54.000 -0.031 0.000 0.867 118 D CB 1.044 41.818 40.800 -0.044 0.000 0.933 118 D HN 0.770 nan 8.370 nan 0.000 0.520 119 G N -0.433 108.241 108.800 -0.209 0.000 2.327 119 G HA2 0.368 4.315 3.960 -0.021 0.000 0.291 119 G HA3 0.368 4.315 3.960 -0.021 0.000 0.291 119 G C -2.146 172.367 174.900 -0.644 0.000 1.290 119 G CA -0.852 43.815 45.100 -0.723 0.000 0.857 119 G HN 0.002 nan 8.290 nan 0.000 0.520 120 L N -0.523 120.177 121.223 -0.871 0.000 2.354 120 L HA 0.824 5.151 4.340 -0.021 0.000 0.264 120 L C -0.599 176.063 176.870 -0.346 0.000 1.008 120 L CA -0.688 53.874 54.840 -0.464 0.000 0.819 120 L CB 2.106 43.943 42.059 -0.370 0.000 1.339 120 L HN 0.616 nan 8.230 nan 0.000 0.420 121 L N 1.642 122.715 121.223 -0.251 0.000 2.401 121 L HA 0.691 5.018 4.340 -0.021 0.000 0.263 121 L C 0.146 176.818 176.870 -0.330 0.000 1.004 121 L CA -0.241 54.370 54.840 -0.382 0.000 0.881 121 L CB 1.081 42.710 42.059 -0.716 0.000 1.219 121 L HN 0.679 nan 8.230 nan 0.000 0.441 122 G N 4.248 112.943 108.800 -0.175 0.000 2.406 122 G HA2 0.398 4.345 3.960 -0.021 0.000 0.251 122 G HA3 0.398 4.345 3.960 -0.021 0.000 0.251 122 G C 0.074 174.899 174.900 -0.125 0.000 1.271 122 G CA -0.335 44.722 45.100 -0.072 0.000 0.859 122 G HN 0.676 nan 8.290 nan 0.000 0.540 123 L N 1.903 123.068 121.223 -0.096 0.000 3.168 123 L HA 0.330 4.657 4.340 -0.021 0.000 0.277 123 L C 1.430 178.391 176.870 0.152 0.000 1.245 123 L CA -0.351 54.427 54.840 -0.102 0.000 1.035 123 L CB 0.136 41.935 42.059 -0.433 0.000 1.399 123 L HN 0.629 nan 8.230 nan 0.000 0.580 124 A N -0.292 122.612 122.820 0.140 0.000 2.336 124 A HA 0.577 4.884 4.320 -0.021 0.000 0.278 124 A C -0.415 177.100 177.584 -0.115 0.000 1.371 124 A CA -0.179 51.922 52.037 0.107 0.000 0.842 124 A CB 0.111 19.180 19.000 0.114 0.000 1.363 124 A HN 0.083 nan 8.150 nan 0.000 0.517 125 F N -0.062 119.871 119.950 -0.029 0.000 2.412 125 F HA 0.245 4.759 4.527 -0.022 0.000 0.348 125 F C 1.781 177.558 175.800 -0.039 0.000 1.102 125 F CA 0.448 58.415 58.000 -0.055 0.000 1.196 125 F CB 1.048 39.950 39.000 -0.163 0.000 1.144 125 F HN 0.456 nan 8.300 nan 0.000 0.541 126 S N 0.452 116.247 115.700 0.160 0.000 2.461 126 S HA -0.213 4.244 4.470 -0.021 0.000 0.246 126 S C 2.102 176.733 174.600 0.051 0.000 1.007 126 S CA 1.722 59.971 58.200 0.080 0.000 0.976 126 S CB -0.607 62.633 63.200 0.065 0.000 0.763 126 S HN 0.881 nan 8.310 nan 0.000 0.508 127 T N 0.191 114.778 114.554 0.054 0.000 2.977 127 T HA 0.066 4.404 4.350 -0.021 0.000 0.271 127 T C 1.338 176.031 174.700 -0.011 0.000 1.105 127 T CA 0.719 62.825 62.100 0.010 0.000 1.116 127 T CB -0.327 68.533 68.868 -0.014 0.000 0.878 127 T HN 0.359 nan 8.240 nan 0.000 0.509 128 L N 0.641 121.853 121.223 -0.020 0.000 2.567 128 L HA 0.237 4.564 4.340 -0.021 0.000 0.225 128 L C 1.318 178.186 176.870 -0.005 0.000 1.119 128 L CA -0.324 54.492 54.840 -0.041 0.000 0.871 128 L CB -0.366 41.627 42.059 -0.110 0.000 1.036 128 L HN 0.328 nan 8.230 nan 0.000 0.459 129 N N 1.216 119.921 118.700 0.009 0.000 2.412 129 N HA -0.093 4.634 4.740 -0.021 0.000 0.258 129 N C 1.015 176.541 175.510 0.027 0.000 1.236 129 N CA 0.803 53.863 53.050 0.018 0.000 0.882 129 N CB 1.238 39.732 38.487 0.012 0.000 1.066 129 N HN 0.076 nan 8.380 nan 0.000 0.465 130 T N -0.082 114.502 114.554 0.050 0.000 3.107 130 T HA 0.088 4.425 4.350 -0.021 0.000 0.249 130 T C 0.760 175.518 174.700 0.098 0.000 1.096 130 T CA -0.302 61.842 62.100 0.073 0.000 1.012 130 T CB -0.133 68.796 68.868 0.102 0.000 0.977 130 T HN 0.154 nan 8.240 nan 0.000 0.527 131 V N 2.911 122.874 119.914 0.082 0.000 2.540 131 V HA 0.374 4.481 4.120 -0.021 0.000 0.297 131 V C 0.572 176.703 176.094 0.062 0.000 1.024 131 V CA 0.034 62.389 62.300 0.092 0.000 1.105 131 V CB 0.632 32.486 31.823 0.052 0.000 0.938 131 V HN 0.640 nan 8.190 nan 0.000 0.482 132 S N 6.924 122.663 115.700 0.065 0.000 2.542 132 S HA 0.683 5.140 4.470 -0.021 0.000 0.293 132 S C -2.810 171.805 174.600 0.026 0.000 1.089 132 S CA -1.650 56.570 58.200 0.034 0.000 0.961 132 S CB 2.458 65.672 63.200 0.024 0.000 1.062 132 S HN 0.539 nan 8.310 nan 0.000 0.483 133 P HA 0.365 nan 4.420 nan 0.000 0.209 133 P C -1.145 176.159 177.300 0.007 0.000 1.843 133 P CA -0.029 63.075 63.100 0.008 0.000 0.985 133 P CB -0.153 31.548 31.700 0.001 0.000 1.904 134 Q N 0.691 120.497 119.800 0.009 0.000 2.359 134 Q HA 0.368 4.696 4.340 -0.021 0.000 0.274 134 Q C -0.913 175.090 176.000 0.005 0.000 1.074 134 Q CA -0.720 55.089 55.803 0.010 0.000 0.810 134 Q CB 1.971 30.714 28.738 0.008 0.000 1.342 134 Q HN 0.122 nan 8.270 nan 0.000 0.427 135 Q N 1.534 121.337 119.800 0.004 0.000 2.297 135 Q HA 0.474 4.802 4.340 -0.021 0.000 0.268 135 Q C -1.053 174.944 176.000 -0.005 0.000 1.045 135 Q CA -0.530 55.270 55.803 -0.004 0.000 0.861 135 Q CB 1.905 30.637 28.738 -0.010 0.000 1.344 135 Q HN 0.462 nan 8.270 nan 0.000 0.452 136 K N 0.579 120.973 120.400 -0.010 0.000 2.098 136 K HA 0.332 4.640 4.320 -0.021 0.000 0.257 136 K C 0.424 177.020 176.600 -0.007 0.000 0.999 136 K CA -0.320 55.962 56.287 -0.008 0.000 0.924 136 K CB 0.699 33.184 32.500 -0.024 0.000 1.028 136 K HN 0.708 nan 8.250 nan 0.000 0.466 137 T N -1.665 112.895 114.554 0.010 0.000 2.816 137 T HA 0.075 4.413 4.350 -0.021 0.000 0.282 137 T C 1.027 175.750 174.700 0.039 0.000 0.993 137 T CA -0.522 61.596 62.100 0.029 0.000 0.994 137 T CB 0.356 69.260 68.868 0.060 0.000 1.025 137 T HN 0.533 nan 8.240 nan 0.000 0.529 138 F N 0.879 120.762 119.950 -0.112 0.000 2.134 138 F HA -0.009 4.505 4.527 -0.022 0.000 0.299 138 F C 1.783 177.544 175.800 -0.065 0.000 1.097 138 F CA 1.317 59.231 58.000 -0.144 0.000 1.264 138 F CB -0.500 38.344 39.000 -0.260 0.000 1.001 138 F HN 0.633 nan 8.300 nan 0.000 0.479 139 F N 1.518 121.444 119.950 -0.040 0.000 2.134 139 F HA -0.141 4.373 4.527 -0.020 0.000 0.299 139 F C 2.090 177.851 175.800 -0.066 0.000 1.097 139 F CA 1.915 59.886 58.000 -0.049 0.000 1.264 139 F CB -0.979 38.076 39.000 0.091 0.000 1.001 139 F HN -0.053 nan 8.300 nan 0.000 0.479 140 D N 0.103 120.409 120.400 -0.156 0.000 2.144 140 D HA -0.167 4.460 4.640 -0.021 0.000 0.199 140 D C 1.920 178.072 176.300 -0.247 0.000 0.984 140 D CA 1.007 54.869 54.000 -0.230 0.000 0.834 140 D CB -0.390 40.372 40.800 -0.063 0.000 0.955 140 D HN 0.272 nan 8.370 nan 0.000 0.465 141 N N -0.110 118.445 118.700 -0.241 0.000 2.331 141 N HA -0.024 4.703 4.740 -0.021 0.000 0.180 141 N C 1.355 176.684 175.510 -0.301 0.000 1.019 141 N CA 0.824 53.730 53.050 -0.241 0.000 0.881 141 N CB 0.099 38.452 38.487 -0.224 0.000 0.972 141 N HN 0.106 nan 8.380 nan 0.000 0.435 142 A N 0.087 122.657 122.820 -0.417 0.000 2.220 142 A HA 0.103 4.410 4.320 -0.021 0.000 0.211 142 A C 2.016 179.456 177.584 -0.240 0.000 1.176 142 A CA 0.149 51.971 52.037 -0.358 0.000 0.834 142 A CB 0.023 18.718 19.000 -0.508 0.000 0.868 142 A HN 0.078 nan 8.150 nan 0.000 0.488 143 K N 0.321 120.523 120.400 -0.330 0.000 2.077 143 K HA -0.232 4.075 4.320 -0.021 0.000 0.213 143 K C 1.976 178.498 176.600 -0.130 0.000 1.051 143 K CA 1.682 57.783 56.287 -0.309 0.000 0.929 143 K CB -0.262 31.991 32.500 -0.412 0.000 0.715 143 K HN 0.441 nan 8.250 nan 0.000 0.451 144 A N -0.277 122.472 122.820 -0.117 0.000 2.067 144 A HA -0.078 4.229 4.320 -0.021 0.000 0.219 144 A C 1.785 179.346 177.584 -0.037 0.000 1.158 144 A CA 1.783 53.782 52.037 -0.064 0.000 0.661 144 A CB -0.090 18.872 19.000 -0.064 0.000 0.801 144 A HN 0.338 nan 8.150 nan 0.000 0.452 145 S N -0.743 114.930 115.700 -0.044 0.000 2.511 145 S HA 0.323 4.780 4.470 -0.021 0.000 0.214 145 S C 0.495 175.109 174.600 0.024 0.000 0.997 145 S CA -0.440 57.750 58.200 -0.017 0.000 0.908 145 S CB -0.152 63.026 63.200 -0.037 0.000 0.803 145 S HN 0.416 nan 8.310 nan 0.000 0.504 146 L N 2.575 123.826 121.223 0.046 0.000 2.439 146 L HA 0.167 4.495 4.340 -0.021 0.000 0.269 146 L C 0.967 177.911 176.870 0.123 0.000 1.179 146 L CA -0.458 54.457 54.840 0.126 0.000 0.828 146 L CB 0.304 42.486 42.059 0.205 0.000 1.106 146 L HN 0.006 nan 8.230 nan 0.000 0.467 147 D N 0.081 120.571 120.400 0.150 0.000 2.178 147 D HA -0.069 4.558 4.640 -0.021 0.000 0.201 147 D C 0.213 176.599 176.300 0.143 0.000 0.980 147 D CA 1.223 55.300 54.000 0.130 0.000 0.842 147 D CB 0.215 41.096 40.800 0.136 0.000 0.948 147 D HN 0.346 nan 8.370 nan 0.000 0.472 148 S N -0.402 115.413 115.700 0.192 0.000 2.619 148 S HA 0.278 4.735 4.470 -0.021 0.000 0.280 148 S C -2.647 172.101 174.600 0.247 0.000 1.150 148 S CA -1.067 57.247 58.200 0.191 0.000 0.978 148 S CB 2.626 65.943 63.200 0.196 0.000 1.041 148 S HN -0.095 nan 8.310 nan 0.000 0.485 149 P HA 0.102 nan 4.420 nan 0.000 0.237 149 P C -0.288 177.337 177.300 0.542 0.000 1.701 149 P CA 0.197 63.476 63.100 0.299 0.000 0.955 149 P CB -0.682 31.128 31.700 0.184 0.000 1.937 150 V N -0.678 119.556 119.914 0.533 0.000 3.159 150 V HA 0.885 4.992 4.120 -0.021 0.000 0.308 150 V C -1.182 175.049 176.094 0.228 0.000 1.190 150 V CA -1.536 60.962 62.300 0.330 0.000 1.037 150 V CB 2.412 34.319 31.823 0.140 0.000 1.060 150 V HN 0.119 nan 8.190 nan 0.000 0.437 151 F N 0.170 119.946 119.950 -0.289 0.000 2.601 151 F HA 0.952 5.467 4.527 -0.021 0.000 0.309 151 F C -0.444 175.092 175.800 -0.439 0.000 1.089 151 F CA -0.152 57.530 58.000 -0.530 0.000 0.940 151 F CB 1.682 40.059 39.000 -1.039 0.000 1.273 151 F HN 0.909 nan 8.300 nan 0.000 0.450 152 T N 0.417 114.780 114.554 -0.319 0.000 2.887 152 T HA 0.876 5.213 4.350 -0.021 0.000 0.288 152 T C -0.887 173.612 174.700 -0.335 0.000 1.021 152 T CA -0.571 61.252 62.100 -0.462 0.000 1.000 152 T CB 1.559 70.061 68.868 -0.609 0.000 1.034 152 T HN 1.331 nan 8.240 nan 0.000 0.467 153 A N 1.871 124.433 122.820 -0.430 0.000 2.318 153 A HA 0.662 4.969 4.320 -0.021 0.000 0.317 153 A C -0.641 176.627 177.584 -0.527 0.000 1.159 153 A CA -0.644 51.127 52.037 -0.443 0.000 0.799 153 A CB 0.962 19.872 19.000 -0.151 0.000 1.194 153 A HN 0.831 nan 8.150 nan 0.000 0.479 154 D N 3.239 123.337 120.400 -0.503 0.000 2.443 154 D HA 0.372 4.999 4.640 -0.021 0.000 0.281 154 D C -0.755 175.364 176.300 -0.303 0.000 1.210 154 D CA -0.052 53.785 54.000 -0.272 0.000 0.875 154 D CB 0.139 40.898 40.800 -0.068 0.000 1.125 154 D HN 0.450 nan 8.370 nan 0.000 0.503 155 L N 1.253 122.276 121.223 -0.334 0.000 2.371 155 L HA 0.612 4.939 4.340 -0.021 0.000 0.272 155 L C 1.353 178.129 176.870 -0.156 0.000 1.124 155 L CA -0.661 53.927 54.840 -0.421 0.000 0.816 155 L CB 1.447 43.145 42.059 -0.602 0.000 1.129 155 L HN 0.234 nan 8.230 nan 0.000 0.448 156 G N 0.831 109.591 108.800 -0.067 0.000 2.410 156 G HA2 0.332 4.279 3.960 -0.021 0.000 0.330 156 G HA3 0.332 4.279 3.960 -0.021 0.000 0.330 156 G C -1.601 173.386 174.900 0.144 0.000 1.142 156 G CA -0.345 44.799 45.100 0.072 0.000 0.902 156 G HN 0.473 nan 8.290 nan 0.000 0.491 157 Y N 1.082 121.332 120.300 -0.084 0.000 2.452 157 Y HA 0.267 4.806 4.550 -0.019 0.000 0.348 157 Y C 1.099 176.921 175.900 -0.130 0.000 0.985 157 Y CA -0.101 57.818 58.100 -0.301 0.000 1.214 157 Y CB -0.675 37.390 38.460 -0.659 0.000 1.136 157 Y HN 0.932 nan 8.280 nan 0.000 0.523 158 H N 2.797 121.577 119.070 -0.483 0.000 2.741 158 H HA -0.143 4.401 4.556 -0.020 0.000 0.305 158 H C -0.171 175.033 175.328 -0.206 0.000 1.169 158 H CA 0.229 56.011 56.048 -0.444 0.000 1.144 158 H CB -1.076 28.260 29.762 -0.709 0.000 1.397 158 H HN 0.761 nan 8.280 nan 0.000 0.409 163 G N -0.807 107.986 108.800 -0.012 0.000 3.135 163 G HA2 0.774 4.721 3.960 -0.021 0.000 0.278 163 G HA3 0.774 4.721 3.960 -0.021 0.000 0.278 163 G C -1.581 173.249 174.900 -0.116 0.000 1.302 163 G CA -0.591 44.453 45.100 -0.093 0.000 0.880 163 G HN 0.565 nan 8.290 nan 0.000 0.574 164 T N -0.415 114.024 114.554 -0.192 0.000 2.912 164 T HA 0.512 4.849 4.350 -0.021 0.000 0.299 164 T C -1.903 172.628 174.700 -0.281 0.000 1.052 164 T CA -0.160 61.860 62.100 -0.133 0.000 0.996 164 T CB 1.664 70.521 68.868 -0.017 0.000 1.070 164 T HN 0.304 nan 8.240 nan 0.000 0.465 165 Y N 2.449 122.714 120.300 -0.058 0.000 2.345 165 Y HA 0.482 5.021 4.550 -0.019 0.000 0.331 165 Y C 0.255 176.148 175.900 -0.012 0.000 0.959 165 Y CA -1.005 57.051 58.100 -0.074 0.000 1.204 165 Y CB 1.106 39.559 38.460 -0.011 0.000 1.135 165 Y HN 0.470 nan 8.280 nan 0.000 0.477 166 N N 3.351 122.045 118.700 -0.010 0.000 2.361 166 N HA 0.439 5.166 4.740 -0.021 0.000 0.302 166 N C -1.562 173.861 175.510 -0.144 0.000 1.074 166 N CA -0.531 52.501 53.050 -0.030 0.000 0.850 166 N CB 1.266 39.515 38.487 -0.396 0.000 1.228 166 N HN 0.318 nan 8.380 nan 0.000 0.491 167 F N -0.090 119.998 119.950 0.231 0.000 2.477 167 F HA 0.472 4.987 4.527 -0.020 0.000 0.335 167 F C 1.189 177.216 175.800 0.379 0.000 1.130 167 F CA -0.436 57.745 58.000 0.302 0.000 0.948 167 F CB 1.827 41.021 39.000 0.324 0.000 1.154 167 F HN 0.665 nan 8.300 nan 0.000 0.439 168 G N 2.667 111.756 108.800 0.482 0.000 2.176 168 G HA2 -0.219 3.729 3.960 -0.021 0.000 0.232 168 G HA3 -0.219 3.729 3.960 -0.021 0.000 0.232 168 G C -0.424 174.776 174.900 0.502 0.000 0.986 168 G CA 0.109 45.487 45.100 0.462 0.000 0.643 168 G HN 1.028 nan 8.290 nan 0.000 0.522 169 F N -1.953 118.113 119.950 0.193 0.000 2.741 169 F HA 0.780 5.294 4.527 -0.021 0.000 0.311 169 F C -1.476 174.432 175.800 0.179 0.000 1.149 169 F CA -2.458 55.641 58.000 0.165 0.000 0.930 169 F CB 0.498 39.585 39.000 0.146 0.000 1.312 169 F HN -0.025 nan 8.300 nan 0.000 0.450 170 I N 2.361 123.045 120.570 0.189 0.000 2.339 170 I HA 0.275 4.432 4.170 -0.021 0.000 0.290 170 I C -0.519 175.738 176.117 0.233 0.000 0.994 170 I CA -0.561 60.836 61.300 0.161 0.000 1.191 170 I CB 0.948 39.092 38.000 0.239 0.000 1.343 170 I HN 0.553 nan 8.210 nan 0.000 0.458 171 D N 4.535 125.023 120.400 0.147 0.000 2.402 171 D HA 0.048 4.675 4.640 -0.021 0.000 0.235 171 D C 1.235 177.483 176.300 -0.086 0.000 1.226 171 D CA 0.023 54.103 54.000 0.133 0.000 0.918 171 D CB 0.791 41.668 40.800 0.128 0.000 1.043 171 D HN 0.659 nan 8.370 nan 0.000 0.506 172 T N -0.507 113.993 114.554 -0.092 0.000 3.163 172 T HA -0.109 4.228 4.350 -0.021 0.000 0.260 172 T C 1.399 175.739 174.700 -0.599 0.000 1.156 172 T CA 0.954 62.821 62.100 -0.388 0.000 1.072 172 T CB -0.311 68.468 68.868 -0.150 0.000 0.937 172 T HN 0.341 nan 8.240 nan 0.000 0.528 173 T N -2.600 111.733 114.554 -0.368 0.000 3.069 173 T HA 0.605 4.943 4.350 -0.021 0.000 0.252 173 T C 1.714 176.227 174.700 -0.312 0.000 1.053 173 T CA 0.120 62.039 62.100 -0.302 0.000 0.964 173 T CB 0.059 68.844 68.868 -0.139 0.000 1.005 173 T HN 0.391 nan 8.240 nan 0.000 0.532 174 A N 0.509 123.077 122.820 -0.419 0.000 2.267 174 A HA 0.552 4.859 4.320 -0.021 0.000 0.213 174 A C 0.376 177.782 177.584 -0.296 0.000 1.192 174 A CA -0.301 51.565 52.037 -0.284 0.000 0.851 174 A CB -0.207 18.685 19.000 -0.180 0.000 0.881 174 A HN 0.788 nan 8.150 nan 0.000 0.494 175 Y N -2.404 117.651 120.300 -0.408 0.000 2.669 175 Y HA 0.721 5.256 4.550 -0.024 0.000 0.335 175 Y C -0.205 175.579 175.900 -0.193 0.000 1.116 175 Y CA -0.888 57.026 58.100 -0.311 0.000 1.081 175 Y CB 0.490 38.672 38.460 -0.463 0.000 1.297 175 Y HN -0.013 nan 8.280 nan 0.000 0.484 176 T N -1.175 113.437 114.554 0.097 0.000 2.940 176 T HA 0.725 5.062 4.350 -0.021 0.000 0.288 176 T C 0.523 175.302 174.700 0.131 0.000 1.033 176 T CA -0.157 61.964 62.100 0.034 0.000 1.033 176 T CB 1.033 69.899 68.868 -0.002 0.000 1.079 176 T HN 2.122 nan 8.240 nan 0.000 0.496 177 G N 1.829 110.668 108.800 0.064 0.000 2.552 177 G HA2 -0.136 3.812 3.960 -0.021 0.000 0.265 177 G HA3 -0.136 3.812 3.960 -0.021 0.000 0.265 177 G C -0.043 174.932 174.900 0.124 0.000 1.234 177 G CA -0.033 45.103 45.100 0.060 0.000 0.944 177 G HN 1.179 nan 8.290 nan 0.000 0.568 178 S N -0.509 115.221 115.700 0.050 0.000 2.681 178 S HA 0.703 5.161 4.470 -0.021 0.000 0.299 178 S C 0.444 174.980 174.600 -0.107 0.000 1.113 178 S CA -0.487 57.728 58.200 0.025 0.000 1.013 178 S CB 1.246 64.454 63.200 0.012 0.000 1.076 178 S HN 0.621 nan 8.310 nan 0.000 0.534 179 I N 2.056 122.511 120.570 -0.190 0.000 2.342 179 I HA 0.235 4.393 4.170 -0.021 0.000 0.291 179 I C -0.087 175.865 176.117 -0.274 0.000 1.010 179 I CA -0.172 60.908 61.300 -0.366 0.000 1.308 179 I CB 1.206 38.887 38.000 -0.533 0.000 1.400 179 I HN 0.400 nan 8.210 nan 0.000 0.488 180 T N 5.868 120.249 114.554 -0.287 0.000 2.743 180 T HA 0.415 4.752 4.350 -0.021 0.000 0.292 180 T C -0.554 174.007 174.700 -0.232 0.000 0.972 180 T CA -0.294 61.714 62.100 -0.154 0.000 0.967 180 T CB 0.238 69.058 68.868 -0.080 0.000 0.926 180 T HN 0.159 nan 8.240 nan 0.000 0.459 181 Y N 1.484 121.764 120.300 -0.033 0.000 2.352 181 Y HA 0.586 5.125 4.550 -0.020 0.000 0.326 181 Y C 1.037 176.948 175.900 0.017 0.000 1.166 181 Y CA -0.447 57.633 58.100 -0.033 0.000 1.182 181 Y CB 1.739 40.180 38.460 -0.032 0.000 1.216 181 Y HN 0.484 nan 8.280 nan 0.000 0.474 182 T N 1.281 115.944 114.554 0.182 0.000 2.916 182 T HA 0.728 5.065 4.350 -0.021 0.000 0.305 182 T C -0.187 174.638 174.700 0.209 0.000 1.119 182 T CA -0.486 61.728 62.100 0.191 0.000 1.008 182 T CB 0.676 69.681 68.868 0.229 0.000 1.129 182 T HN 0.880 nan 8.240 nan 0.000 0.480 183 A N 2.300 125.243 122.820 0.205 0.000 2.206 183 A HA 0.632 4.940 4.320 -0.021 0.000 0.286 183 A C 0.473 178.204 177.584 0.246 0.000 1.334 183 A CA 0.101 52.252 52.037 0.190 0.000 0.843 183 A CB -0.387 18.702 19.000 0.148 0.000 1.169 183 A HN 1.119 nan 8.150 nan 0.000 0.511 184 S N -2.536 113.255 115.700 0.152 0.000 2.649 184 S HA 0.422 4.879 4.470 -0.021 0.000 0.274 184 S C 0.130 174.715 174.600 -0.025 0.000 1.176 184 S CA 0.206 58.440 58.200 0.056 0.000 0.988 184 S CB 0.992 64.244 63.200 0.087 0.000 1.071 184 S HN 1.457 nan 8.310 nan 0.000 0.478 185 T N 1.867 116.300 114.554 -0.202 0.000 3.122 185 T HA 0.222 4.559 4.350 -0.021 0.000 0.250 185 T C 1.412 175.954 174.700 -0.263 0.000 1.067 185 T CA 0.108 61.931 62.100 -0.462 0.000 0.966 185 T CB -0.087 68.235 68.868 -0.909 0.000 1.002 185 T HN 0.594 nan 8.240 nan 0.000 0.542 186 K N 1.324 121.658 120.400 -0.110 0.000 2.074 186 K HA -0.120 4.188 4.320 -0.021 0.000 0.209 186 K C 2.235 178.825 176.600 -0.017 0.000 1.048 186 K CA 1.568 57.823 56.287 -0.054 0.000 0.926 186 K CB -0.039 32.457 32.500 -0.007 0.000 0.713 186 K HN 0.343 nan 8.250 nan 0.000 0.444 187 Q N -1.495 118.337 119.800 0.053 0.000 2.392 187 Q HA 0.115 4.442 4.340 -0.021 0.000 0.203 187 Q C 0.787 176.788 176.000 0.002 0.000 0.917 187 Q CA 0.835 56.707 55.803 0.115 0.000 0.939 187 Q CB 1.397 30.314 28.738 0.300 0.000 1.063 187 Q HN 0.626 nan 8.270 nan 0.000 0.516 188 G N 0.716 109.478 108.800 -0.063 0.000 2.159 188 G HA2 -0.229 3.718 3.960 -0.021 0.000 0.227 188 G HA3 -0.229 3.718 3.960 -0.021 0.000 0.227 188 G C -0.199 174.652 174.900 -0.081 0.000 0.986 188 G CA -0.237 44.783 45.100 -0.132 0.000 0.651 188 G HN 0.216 nan 8.290 nan 0.000 0.523 189 F N -1.476 118.631 119.950 0.263 0.000 2.557 189 F HA 0.728 5.242 4.527 -0.021 0.000 0.336 189 F C 0.268 176.302 175.800 0.390 0.000 1.058 189 F CA -1.453 56.753 58.000 0.343 0.000 0.988 189 F CB 0.773 39.955 39.000 0.304 0.000 1.275 189 F HN -0.001 nan 8.300 nan 0.000 0.488 190 W N 1.890 123.618 121.300 0.713 0.000 1.606 190 W HA 0.266 4.914 4.660 -0.020 0.000 0.455 190 W C 0.063 176.899 176.519 0.529 0.000 0.711 190 W CA -0.202 57.502 57.345 0.598 0.000 1.876 190 W CB -0.287 29.471 29.460 0.496 0.000 1.776 190 W HN 0.297 nan 8.180 nan 0.000 0.229 191 E N 3.489 124.047 120.200 0.596 0.000 2.229 191 E HA 0.185 4.522 4.350 -0.021 0.000 0.283 191 E C -0.087 176.814 176.600 0.501 0.000 1.030 191 E CA -0.561 56.129 56.400 0.484 0.000 0.836 191 E CB 0.958 30.855 29.700 0.328 0.000 1.068 191 E HN 0.343 nan 8.360 nan 0.000 0.401 192 W N 2.402 123.816 121.300 0.190 0.000 0.000 192 W HA 0.558 5.204 4.660 -0.023 0.000 0.000 192 W C -1.622 174.953 176.519 0.093 0.000 0.000 192 W CA -1.109 56.316 57.345 0.133 0.000 0.000 192 W CB 0.437 29.972 29.460 0.126 0.000 0.000 192 W HN 0.250 nan 8.180 nan 0.000 0.000 193 T N 1.869 116.419 114.554 -0.008 0.000 2.847 193 T HA 0.279 4.617 4.350 -0.021 0.000 0.291 193 T C -0.300 174.181 174.700 -0.365 0.000 0.998 193 T CA -0.250 61.695 62.100 -0.259 0.000 0.967 193 T CB 1.487 70.338 68.868 -0.029 0.000 0.954 193 T HN 0.517 nan 8.240 nan 0.000 0.441 194 S N 1.656 116.914 115.700 -0.736 0.000 2.585 194 S HA 0.230 4.687 4.470 -0.021 0.000 0.273 194 S C 1.535 176.126 174.600 -0.014 0.000 1.339 194 S CA -0.184 57.776 58.200 -0.400 0.000 1.028 194 S CB 0.437 63.452 63.200 -0.309 0.000 0.906 194 S HN 0.833 nan 8.310 nan 0.000 0.528 195 T N 0.825 115.470 114.554 0.151 0.000 3.060 195 T HA 0.549 4.886 4.350 -0.021 0.000 0.249 195 T C 0.864 175.712 174.700 0.248 0.000 1.079 195 T CA 0.243 62.458 62.100 0.191 0.000 1.013 195 T CB -0.117 68.874 68.868 0.204 0.000 0.975 195 T HN 1.105 nan 8.240 nan 0.000 0.518 196 G N 0.634 109.569 108.800 0.226 0.000 2.345 196 G HA2 0.438 4.385 3.960 -0.021 0.000 0.285 196 G HA3 0.438 4.385 3.960 -0.021 0.000 0.285 196 G C -2.024 172.767 174.900 -0.183 0.000 1.297 196 G CA -0.488 44.553 45.100 -0.099 0.000 0.875 196 G HN 0.743 nan 8.290 nan 0.000 0.506 197 Y N -2.545 117.184 120.300 -0.951 0.000 2.689 197 Y HA 0.902 5.439 4.550 -0.022 0.000 0.333 197 Y C -0.496 174.955 175.900 -0.748 0.000 1.208 197 Y CA -1.088 56.611 58.100 -0.669 0.000 1.055 197 Y CB 1.096 39.317 38.460 -0.398 0.000 1.304 197 Y HN 1.942 nan 8.280 nan 0.000 0.455 198 A N 0.999 123.538 122.820 -0.468 0.000 2.515 198 A HA 0.763 5.070 4.320 -0.021 0.000 0.298 198 A C -2.091 175.380 177.584 -0.188 0.000 1.059 198 A CA -0.838 51.009 52.037 -0.318 0.000 0.698 198 A CB 1.685 20.613 19.000 -0.120 0.000 1.289 198 A HN 0.910 nan 8.150 nan 0.000 0.404 199 V N 2.559 122.447 119.914 -0.043 0.000 2.347 199 V HA 0.630 4.738 4.120 -0.021 0.000 0.280 199 V C 1.216 177.299 176.094 -0.019 0.000 1.021 199 V CA 0.845 63.179 62.300 0.055 0.000 0.847 199 V CB 0.166 32.047 31.823 0.097 0.000 0.990 199 V HN 2.267 nan 8.190 nan 0.000 0.444 200 G N 5.538 114.333 108.800 -0.008 0.000 2.611 200 G HA2 -0.295 3.652 3.960 -0.021 0.000 0.301 200 G HA3 -0.295 3.652 3.960 -0.021 0.000 0.301 200 G C 0.822 175.694 174.900 -0.046 0.000 1.233 200 G CA 0.431 45.508 45.100 -0.040 0.000 0.993 200 G HN 0.808 nan 8.290 nan 0.000 0.553 201 S N 1.886 117.557 115.700 -0.049 0.000 2.660 201 S HA 0.422 4.879 4.470 -0.021 0.000 0.227 201 S C 1.723 176.296 174.600 -0.045 0.000 0.948 201 S CA 1.014 59.187 58.200 -0.046 0.000 0.948 201 S CB 0.216 63.391 63.200 -0.042 0.000 0.779 201 S HN 1.122 nan 8.310 nan 0.000 0.487 202 G N 1.543 110.311 108.800 -0.052 0.000 2.679 202 G HA2 0.266 4.213 3.960 -0.021 0.000 0.185 202 G HA3 0.266 4.213 3.960 -0.021 0.000 0.185 202 G C 0.113 174.978 174.900 -0.058 0.000 1.656 202 G CA 0.372 45.438 45.100 -0.058 0.000 0.892 202 G HN 0.427 nan 8.290 nan 0.000 0.389 203 F N -1.069 118.773 119.950 -0.180 0.000 2.840 203 F HA 0.713 5.227 4.527 -0.022 0.000 0.382 203 F C -0.522 175.119 175.800 -0.265 0.000 1.304 203 F CA -0.948 56.911 58.000 -0.234 0.000 1.120 203 F CB 1.779 40.674 39.000 -0.175 0.000 1.607 203 F HN 0.202 nan 8.300 nan 0.000 0.482 204 S N 1.001 116.573 115.700 -0.213 0.000 2.750 204 S HA 0.511 4.968 4.470 -0.021 0.000 0.276 204 S C -1.303 173.278 174.600 -0.032 0.000 1.165 204 S CA -0.454 57.736 58.200 -0.015 0.000 1.047 204 S CB 1.216 64.469 63.200 0.088 0.000 1.056 204 S HN 0.718 nan 8.310 nan 0.000 0.481 205 T N 2.054 116.604 114.554 -0.006 0.000 3.291 205 T HA 0.385 4.722 4.350 -0.021 0.000 0.344 205 T C -1.083 173.648 174.700 0.051 0.000 1.293 205 T CA -0.363 61.755 62.100 0.032 0.000 1.108 205 T CB 1.108 70.012 68.868 0.061 0.000 1.231 205 T HN 0.324 nan 8.240 nan 0.000 0.474 206 S N 4.335 120.057 115.700 0.038 0.000 2.481 206 S HA 0.542 4.999 4.470 -0.021 0.000 0.276 206 S C 0.094 174.695 174.600 0.001 0.000 1.247 206 S CA -0.351 57.861 58.200 0.021 0.000 1.053 206 S CB -0.194 63.016 63.200 0.018 0.000 0.925 206 S HN 0.518 nan 8.310 nan 0.000 0.491 212 G N 1.243 110.000 108.800 -0.071 0.000 2.663 212 G HA2 0.664 4.611 3.960 -0.021 0.000 0.299 212 G HA3 0.664 4.611 3.960 -0.021 0.000 0.299 212 G C -1.100 173.923 174.900 0.205 0.000 1.372 212 G CA -0.686 44.470 45.100 0.094 0.000 0.781 212 G HN 0.761 nan 8.290 nan 0.000 0.491 213 I N -2.350 118.421 120.570 0.333 0.000 2.569 213 I HA 0.830 4.987 4.170 -0.021 0.000 0.296 213 I C 0.201 176.672 176.117 0.590 0.000 1.028 213 I CA -1.340 60.225 61.300 0.441 0.000 1.082 213 I CB 2.446 40.566 38.000 0.200 0.000 1.264 213 I HN 0.641 nan 8.210 nan 0.000 0.429 214 A N 3.563 126.776 122.820 0.656 0.000 2.437 214 A HA 0.364 4.671 4.320 -0.021 0.000 0.303 214 A C -0.666 177.218 177.584 0.500 0.000 1.324 214 A CA -0.021 52.342 52.037 0.544 0.000 0.983 214 A CB -0.310 18.887 19.000 0.328 0.000 1.142 214 A HN 0.723 nan 8.150 nan 0.000 0.541 215 D N 2.671 123.321 120.400 0.416 0.000 2.440 215 D HA 0.245 4.872 4.640 -0.021 0.000 0.252 215 D C 1.392 177.872 176.300 0.300 0.000 1.180 215 D CA 0.257 54.468 54.000 0.352 0.000 0.894 215 D CB 1.156 42.133 40.800 0.295 0.000 1.111 215 D HN 0.452 nan 8.370 nan 0.000 0.544 216 T N -0.145 114.573 114.554 0.274 0.000 3.051 216 T HA 0.014 4.352 4.350 -0.021 0.000 0.269 216 T C 1.649 176.500 174.700 0.252 0.000 1.127 216 T CA 0.687 62.937 62.100 0.250 0.000 1.107 216 T CB 0.039 69.053 68.868 0.243 0.000 0.898 216 T HN 0.312 nan 8.240 nan 0.000 0.517 217 G N 0.441 109.384 108.800 0.238 0.000 2.985 217 G HA2 0.271 4.218 3.960 -0.021 0.000 0.209 217 G HA3 0.271 4.218 3.960 -0.021 0.000 0.209 217 G C 0.211 175.229 174.900 0.196 0.000 1.165 217 G CA -0.167 45.059 45.100 0.210 0.000 0.776 217 G HN 0.503 nan 8.290 nan 0.000 0.541 218 T N 0.168 114.852 114.554 0.216 0.000 2.807 218 T HA 0.366 4.704 4.350 -0.021 0.000 0.279 218 T C 1.311 176.138 174.700 0.212 0.000 0.993 218 T CA -0.387 61.837 62.100 0.205 0.000 0.970 218 T CB 1.983 70.980 68.868 0.214 0.000 0.950 218 T HN -0.020 nan 8.240 nan 0.000 0.441 219 T N 3.197 117.859 114.554 0.180 0.000 2.668 219 T HA 0.077 4.414 4.350 -0.021 0.000 0.262 219 T C 1.051 175.791 174.700 0.066 0.000 1.045 219 T CA 1.067 63.253 62.100 0.142 0.000 1.152 219 T CB -0.157 68.751 68.868 0.067 0.000 0.864 219 T HN 0.338 nan 8.240 nan 0.000 0.419 220 L N 0.129 121.335 121.223 -0.028 0.000 2.544 220 L HA 0.595 4.922 4.340 -0.021 0.000 0.256 220 L C -0.467 176.268 176.870 -0.224 0.000 1.097 220 L CA -1.227 53.458 54.840 -0.258 0.000 0.812 220 L CB 0.345 42.084 42.059 -0.534 0.000 1.440 220 L HN 0.101 nan 8.230 nan 0.000 0.496 221 L N 0.461 121.426 121.223 -0.430 0.000 2.280 221 L HA 0.390 4.717 4.340 -0.021 0.000 0.287 221 L C -1.419 175.074 176.870 -0.629 0.000 1.023 221 L CA 0.061 54.642 54.840 -0.432 0.000 0.819 221 L CB 0.453 42.253 42.059 -0.432 0.000 1.212 221 L HN 0.187 nan 8.230 nan 0.000 0.420 222 Y N 6.033 126.143 120.300 -0.318 0.000 2.356 222 Y HA 0.631 5.169 4.550 -0.020 0.000 0.334 222 Y C -0.286 175.405 175.900 -0.348 0.000 0.958 222 Y CA -0.450 57.491 58.100 -0.266 0.000 1.196 222 Y CB 1.211 39.572 38.460 -0.164 0.000 1.137 222 Y HN 0.461 nan 8.280 nan 0.000 0.485 223 L N 4.739 125.825 121.223 -0.228 0.000 2.283 223 L HA 0.655 4.982 4.340 -0.021 0.000 0.259 223 L C -2.518 174.257 176.870 -0.159 0.000 1.027 223 L CA -2.771 51.905 54.840 -0.272 0.000 0.828 223 L CB 2.315 44.134 42.059 -0.401 0.000 1.380 223 L HN 0.307 nan 8.230 nan 0.000 0.425 224 P HA 0.011 nan 4.420 nan 0.000 0.268 224 P C 0.013 177.272 177.300 -0.070 0.000 1.208 224 P CA 0.056 63.104 63.100 -0.086 0.000 0.777 224 P CB 0.710 32.360 31.700 -0.084 0.000 0.875 225 A N 2.689 125.500 122.820 -0.014 0.000 1.917 225 A HA -0.233 4.074 4.320 -0.021 0.000 0.219 225 A C 1.994 179.588 177.584 0.016 0.000 1.182 225 A CA 2.776 54.830 52.037 0.028 0.000 0.633 225 A CB -2.122 16.907 19.000 0.048 0.000 0.819 225 A HN 0.652 nan 8.150 nan 0.000 0.448 226 T N -2.309 112.242 114.554 -0.005 0.000 2.746 226 T HA -0.110 4.227 4.350 -0.021 0.000 0.267 226 T C 1.707 176.384 174.700 -0.037 0.000 1.039 226 T CA 1.550 63.652 62.100 0.003 0.000 1.142 226 T CB -0.861 68.017 68.868 0.016 0.000 0.866 226 T HN 0.112 nan 8.240 nan 0.000 0.444 227 V N 1.597 121.422 119.914 -0.149 0.000 2.307 227 V HA -0.122 3.985 4.120 -0.021 0.000 0.245 227 V C 2.974 178.936 176.094 -0.219 0.000 1.045 227 V CA 1.398 63.489 62.300 -0.347 0.000 1.024 227 V CB -0.797 30.667 31.823 -0.598 0.000 0.651 227 V HN 0.388 nan 8.190 nan 0.000 0.449 228 V N -0.073 119.725 119.914 -0.194 0.000 2.332 228 V HA -0.265 3.843 4.120 -0.021 0.000 0.248 228 V C 2.661 178.687 176.094 -0.113 0.000 1.055 228 V CA 2.363 64.550 62.300 -0.188 0.000 1.038 228 V CB -0.874 30.873 31.823 -0.127 0.000 0.651 228 V HN 0.616 nan 8.190 nan 0.000 0.450 229 S N 0.047 115.741 115.700 -0.010 0.000 2.383 229 S HA -0.127 4.331 4.470 -0.021 0.000 0.227 229 S C 2.093 176.726 174.600 0.055 0.000 1.026 229 S CA 1.424 59.667 58.200 0.073 0.000 0.981 229 S CB -0.282 62.997 63.200 0.131 0.000 0.818 229 S HN 0.613 nan 8.310 nan 0.000 0.472 230 A N -0.128 122.716 122.820 0.041 0.000 1.969 230 A HA 0.001 4.308 4.320 -0.021 0.000 0.218 230 A C 1.966 179.563 177.584 0.022 0.000 1.169 230 A CA 1.445 53.518 52.037 0.060 0.000 0.635 230 A CB -0.993 18.086 19.000 0.131 0.000 0.810 230 A HN 0.762 nan 8.150 nan 0.000 0.445 231 Y N -1.201 119.007 120.300 -0.153 0.000 2.133 231 Y HA -0.189 4.346 4.550 -0.024 0.000 0.287 231 Y C 2.017 177.682 175.900 -0.391 0.000 1.134 231 Y CA 1.792 59.709 58.100 -0.306 0.000 1.133 231 Y CB -0.480 37.659 38.460 -0.536 0.000 0.987 231 Y HN 0.410 nan 8.280 nan 0.000 0.502 232 W N 0.004 121.201 121.300 -0.172 0.000 2.525 232 W HA 0.003 4.653 4.660 -0.017 0.000 0.259 232 W C 2.411 178.842 176.519 -0.146 0.000 1.253 232 W CA 0.808 58.018 57.345 -0.224 0.000 1.262 232 W CB -0.285 28.986 29.460 -0.315 0.000 1.122 232 W HN 0.172 nan 8.180 nan 0.000 0.607 233 A N -0.385 122.467 122.820 0.053 0.000 2.121 233 A HA -0.155 4.152 4.320 -0.021 0.000 0.218 233 A C 1.837 179.405 177.584 -0.027 0.000 1.154 233 A CA 0.983 53.046 52.037 0.045 0.000 0.679 233 A CB -0.229 18.793 19.000 0.038 0.000 0.795 233 A HN 0.156 nan 8.150 nan 0.000 0.458 234 Q N -0.466 119.247 119.800 -0.145 0.000 2.360 234 Q HA 0.162 4.490 4.340 -0.021 0.000 0.202 234 Q C -0.415 175.485 176.000 -0.166 0.000 0.915 234 Q CA 0.327 56.025 55.803 -0.176 0.000 0.943 234 Q CB 0.270 28.840 28.738 -0.280 0.000 1.064 234 Q HN 0.366 nan 8.270 nan 0.000 0.511 235 V N 2.166 122.021 119.914 -0.099 0.000 2.334 235 V HA 0.204 4.311 4.120 -0.021 0.000 0.281 235 V C 0.103 176.253 176.094 0.093 0.000 1.016 235 V CA -0.893 61.404 62.300 -0.005 0.000 0.832 235 V CB 1.359 33.225 31.823 0.072 0.000 0.999 235 V HN 0.136 nan 8.190 nan 0.000 0.439 236 S N 2.894 118.637 115.700 0.072 0.000 2.525 236 S HA 0.473 4.930 4.470 -0.021 0.000 0.285 236 S C 0.880 175.555 174.600 0.125 0.000 1.283 236 S CA 0.262 58.513 58.200 0.084 0.000 1.072 236 S CB 0.603 63.840 63.200 0.061 0.000 0.867 236 S HN 2.143 nan 8.310 nan 0.000 0.492 237 G N 2.062 110.931 108.800 0.116 0.000 2.970 237 G HA2 0.154 4.101 3.960 -0.021 0.000 0.249 237 G HA3 0.154 4.101 3.960 -0.021 0.000 0.249 237 G C -0.502 174.484 174.900 0.143 0.000 1.113 237 G CA -0.395 44.776 45.100 0.118 0.000 1.119 237 G HN 1.487 nan 8.290 nan 0.000 0.552 238 K N -2.455 117.987 120.400 0.070 0.000 3.324 238 K HA 0.473 4.780 4.320 -0.021 0.000 0.384 238 K C -0.733 175.736 176.600 -0.217 0.000 1.159 238 K CA -0.338 55.955 56.287 0.008 0.000 0.926 238 K CB -0.209 32.284 32.500 -0.012 0.000 1.352 238 K HN 0.903 nan 8.250 nan 0.000 0.433 239 S N 0.871 116.316 115.700 -0.425 0.000 2.439 239 S HA 0.388 4.845 4.470 -0.021 0.000 0.282 239 S C -0.612 173.793 174.600 -0.324 0.000 1.170 239 S CA -0.251 57.531 58.200 -0.697 0.000 1.054 239 S CB 0.396 63.094 63.200 -0.836 0.000 0.956 239 S HN 0.593 nan 8.310 nan 0.000 0.490 240 S N 3.630 119.184 115.700 -0.244 0.000 2.457 240 S HA 0.312 4.769 4.470 -0.021 0.000 0.289 240 S C 1.370 175.915 174.600 -0.093 0.000 1.163 240 S CA -0.279 57.847 58.200 -0.123 0.000 1.078 240 S CB 1.034 64.194 63.200 -0.067 0.000 0.987 240 S HN 0.851 nan 8.310 nan 0.000 0.482 241 S N 4.013 119.670 115.700 -0.072 0.000 2.387 241 S HA -0.109 4.348 4.470 -0.021 0.000 0.226 241 S C 1.847 176.428 174.600 -0.031 0.000 1.026 241 S CA 1.214 59.384 58.200 -0.051 0.000 0.972 241 S CB -0.884 62.290 63.200 -0.042 0.000 0.814 241 S HN 0.840 nan 8.310 nan 0.000 0.477 242 S N 1.848 117.531 115.700 -0.028 0.000 2.387 242 S HA 0.025 4.483 4.470 -0.021 0.000 0.226 242 S C 1.875 176.465 174.600 -0.016 0.000 1.026 242 S CA 0.974 59.161 58.200 -0.021 0.000 0.972 242 S CB -0.858 62.329 63.200 -0.022 0.000 0.814 242 S HN 0.420 nan 8.310 nan 0.000 0.477 243 V N 1.260 121.171 119.914 -0.005 0.000 2.649 243 V HA 0.300 4.407 4.120 -0.021 0.000 0.248 243 V C 1.760 177.883 176.094 0.049 0.000 1.054 243 V CA 0.792 63.103 62.300 0.018 0.000 1.073 243 V CB -1.557 30.311 31.823 0.075 0.000 0.699 243 V HN 0.759 nan 8.190 nan 0.000 0.463 244 G N -0.316 108.512 108.800 0.047 0.000 2.255 244 G HA2 0.275 4.222 3.960 -0.021 0.000 0.239 244 G HA3 0.275 4.222 3.960 -0.021 0.000 0.239 244 G C 0.254 175.236 174.900 0.137 0.000 1.083 244 G CA -0.061 45.077 45.100 0.063 0.000 0.826 244 G HN 1.438 nan 8.290 nan 0.000 0.493 245 G N -1.823 107.017 108.800 0.067 0.000 2.324 245 G HA2 0.521 4.468 3.960 -0.021 0.000 0.293 245 G HA3 0.521 4.468 3.960 -0.021 0.000 0.293 245 G C -0.870 173.898 174.900 -0.219 0.000 1.297 245 G CA -0.634 44.463 45.100 -0.004 0.000 0.853 245 G HN 0.734 nan 8.290 nan 0.000 0.535 246 Y N 0.182 120.240 120.300 -0.404 0.000 2.377 246 Y HA 0.439 4.977 4.550 -0.020 0.000 0.330 246 Y C 1.174 176.675 175.900 -0.665 0.000 1.108 246 Y CA 0.307 58.020 58.100 -0.644 0.000 1.308 246 Y CB 1.366 39.107 38.460 -1.199 0.000 1.216 246 Y HN 0.590 nan 8.280 nan 0.000 0.518 247 V N 2.363 122.099 119.914 -0.296 0.000 2.960 247 V HA 0.859 4.966 4.120 -0.021 0.000 0.315 247 V C -0.982 175.086 176.094 -0.043 0.000 1.087 247 V CA -1.286 60.925 62.300 -0.148 0.000 0.982 247 V CB 2.003 33.794 31.823 -0.054 0.000 1.039 247 V HN 0.608 nan 8.190 nan 0.000 0.437 248 F N 0.149 120.035 119.950 -0.108 0.000 2.668 248 F HA 0.966 5.481 4.527 -0.020 0.000 0.309 248 F C -3.260 172.572 175.800 0.055 0.000 1.117 248 F CA -2.926 55.072 58.000 -0.004 0.000 0.951 248 F CB 1.170 40.226 39.000 0.093 0.000 1.323 248 F HN 0.358 nan 8.300 nan 0.000 0.451 249 P HA 0.115 nan 4.420 nan 0.000 0.266 249 P C 0.427 177.729 177.300 0.004 0.000 1.215 249 P CA -0.058 63.056 63.100 0.024 0.000 0.763 249 P CB 0.571 32.340 31.700 0.116 0.000 0.806 250 c N 2.013 120.532 118.600 -0.134 0.000 2.400 250 c HA -0.121 4.437 4.570 -0.021 0.000 0.291 250 c C 2.281 176.434 174.090 0.105 0.000 1.372 250 c CA 1.907 58.186 56.329 -0.083 0.000 1.800 250 c CB -1.838 40.627 42.510 -0.075 0.000 1.869 250 c HN 0.648 nan 8.230 nan 0.000 0.533 251 S N -0.218 115.553 115.700 0.119 0.000 2.556 251 S HA 0.437 4.894 4.470 -0.021 0.000 0.216 251 S C 0.562 175.265 174.600 0.171 0.000 0.970 251 S CA 0.374 58.651 58.200 0.128 0.000 0.912 251 S CB -0.064 63.186 63.200 0.084 0.000 0.790 251 S HN 0.514 nan 8.310 nan 0.000 0.504 252 A N 2.440 125.417 122.820 0.262 0.000 2.340 252 A HA 0.589 4.896 4.320 -0.021 0.000 0.268 252 A C 0.592 178.299 177.584 0.205 0.000 1.100 252 A CA -0.278 51.900 52.037 0.233 0.000 0.803 252 A CB 0.168 19.340 19.000 0.286 0.000 1.043 252 A HN 0.548 nan 8.150 nan 0.000 0.488 253 T N 0.793 115.410 114.554 0.105 0.000 2.817 253 T HA 0.560 4.897 4.350 -0.021 0.000 0.293 253 T C -0.196 174.493 174.700 -0.018 0.000 0.964 253 T CA -0.436 61.699 62.100 0.059 0.000 1.085 253 T CB 0.106 68.995 68.868 0.036 0.000 0.921 253 T HN 0.395 nan 8.240 nan 0.000 0.502 254 L N 5.212 126.409 121.223 -0.044 0.000 2.292 254 L HA 0.441 4.769 4.340 -0.021 0.000 0.284 254 L C -1.713 175.101 176.870 -0.094 0.000 1.065 254 L CA -2.232 52.528 54.840 -0.133 0.000 0.806 254 L CB 0.852 42.835 42.059 -0.126 0.000 1.175 254 L HN 0.543 nan 8.230 nan 0.000 0.431 255 P HA 0.155 nan 4.420 nan 0.000 0.276 255 P C -0.504 176.819 177.300 0.038 0.000 1.244 255 P CA -0.557 62.482 63.100 -0.101 0.000 0.801 255 P CB 1.058 32.635 31.700 -0.206 0.000 1.006 256 S N 1.103 116.823 115.700 0.033 0.000 2.617 256 S HA 0.429 4.887 4.470 -0.021 0.000 0.259 256 S C -0.461 174.266 174.600 0.211 0.000 1.301 256 S CA -0.347 57.894 58.200 0.068 0.000 0.984 256 S CB 0.076 63.263 63.200 -0.023 0.000 0.954 256 S HN 0.447 nan 8.310 nan 0.000 0.572 257 F N 0.174 120.130 119.950 0.010 0.000 2.539 257 F HA 0.502 5.017 4.527 -0.020 0.000 0.318 257 F C -0.504 175.339 175.800 0.072 0.000 1.135 257 F CA -0.298 57.723 58.000 0.034 0.000 0.915 257 F CB 1.969 40.894 39.000 -0.127 0.000 1.176 257 F HN 0.653 nan 8.300 nan 0.000 0.440 258 T N 7.227 121.473 114.554 -0.513 0.000 2.794 258 T HA 0.541 4.878 4.350 -0.021 0.000 0.280 258 T C -1.049 173.511 174.700 -0.234 0.000 0.987 258 T CA -0.232 61.709 62.100 -0.264 0.000 0.993 258 T CB 0.612 69.406 68.868 -0.123 0.000 0.939 258 T HN 0.411 nan 8.240 nan 0.000 0.449 259 F N 0.166 120.106 119.950 -0.017 0.000 2.546 259 F HA 0.855 5.373 4.527 -0.016 0.000 0.320 259 F C 0.184 176.095 175.800 0.186 0.000 1.076 259 F CA -1.443 56.645 58.000 0.147 0.000 0.928 259 F CB 0.990 40.206 39.000 0.360 0.000 1.189 259 F HN 0.603 nan 8.300 nan 0.000 0.465 260 G N 1.547 110.625 108.800 0.464 0.000 2.356 260 G HA2 0.534 4.481 3.960 -0.021 0.000 0.298 260 G HA3 0.534 4.481 3.960 -0.021 0.000 0.298 260 G C -1.593 173.465 174.900 0.262 0.000 1.145 260 G CA -0.799 44.483 45.100 0.305 0.000 0.850 260 G HN 0.710 nan 8.290 nan 0.000 0.487 261 V N 3.206 123.161 119.914 0.069 0.000 2.305 261 V HA 0.632 4.739 4.120 -0.021 0.000 0.275 261 V C 1.111 177.233 176.094 0.046 0.000 1.020 261 V CA 0.497 62.845 62.300 0.080 0.000 0.811 261 V CB 0.039 31.762 31.823 -0.168 0.000 1.031 261 V HN 1.565 nan 8.190 nan 0.000 0.439 262 G N 5.153 114.018 108.800 0.108 0.000 2.596 262 G HA2 -0.338 3.610 3.960 -0.021 0.000 0.304 262 G HA3 -0.338 3.610 3.960 -0.021 0.000 0.304 262 G C 1.067 175.968 174.900 0.002 0.000 1.189 262 G CA 0.864 46.001 45.100 0.062 0.000 0.986 262 G HN 1.382 nan 8.290 nan 0.000 0.548 263 S N 0.641 116.318 115.700 -0.038 0.000 2.556 263 S HA 0.691 5.148 4.470 -0.021 0.000 0.216 263 S C 0.983 175.493 174.600 -0.150 0.000 0.970 263 S CA 1.191 59.332 58.200 -0.097 0.000 0.912 263 S CB 0.399 63.555 63.200 -0.073 0.000 0.790 263 S HN 1.982 nan 8.310 nan 0.000 0.504 264 A N 2.204 124.948 122.820 -0.127 0.000 2.264 264 A HA 0.786 5.093 4.320 -0.021 0.000 0.304 264 A C 0.085 177.540 177.584 -0.215 0.000 1.100 264 A CA -0.830 51.112 52.037 -0.159 0.000 0.839 264 A CB 0.672 19.595 19.000 -0.129 0.000 1.121 264 A HN 0.368 nan 8.150 nan 0.000 0.496 265 R N 0.980 121.334 120.500 -0.242 0.000 2.575 265 R HA 0.437 4.764 4.340 -0.021 0.000 0.293 265 R C -1.521 174.581 176.300 -0.330 0.000 0.983 265 R CA -0.579 55.352 56.100 -0.282 0.000 0.887 265 R CB 1.407 31.544 30.300 -0.272 0.000 1.184 265 R HN 0.565 nan 8.270 nan 0.000 0.445 266 I N 3.353 123.597 120.570 -0.543 0.000 2.336 266 I HA 0.291 4.449 4.170 -0.021 0.000 0.292 266 I C 0.251 176.100 176.117 -0.446 0.000 0.991 266 I CA -0.898 60.044 61.300 -0.596 0.000 1.227 266 I CB 1.699 39.050 38.000 -1.081 0.000 1.366 266 I HN 0.204 nan 8.210 nan 0.000 0.466 267 V N 7.371 127.141 119.914 -0.239 0.000 2.370 267 V HA 0.411 4.518 4.120 -0.021 0.000 0.279 267 V C 0.361 176.384 176.094 -0.119 0.000 1.029 267 V CA -0.579 61.632 62.300 -0.149 0.000 0.870 267 V CB 1.758 33.498 31.823 -0.137 0.000 0.984 267 V HN 0.419 nan 8.190 nan 0.000 0.451 268 I N 7.176 127.727 120.570 -0.032 0.000 2.304 268 I HA 0.326 4.483 4.170 -0.021 0.000 0.291 268 I C -2.313 173.655 176.117 -0.248 0.000 1.018 268 I CA -1.911 59.327 61.300 -0.104 0.000 1.260 268 I CB 1.559 39.643 38.000 0.139 0.000 1.390 268 I HN 0.374 nan 8.210 nan 0.000 0.475 269 P HA 0.041 nan 4.420 nan 0.000 0.269 269 P C 1.044 178.194 177.300 -0.251 0.000 1.209 269 P CA 0.002 62.834 63.100 -0.445 0.000 0.776 269 P CB 0.862 32.160 31.700 -0.669 0.000 0.876 270 G N 1.829 110.568 108.800 -0.101 0.000 2.450 270 G HA2 -0.254 3.693 3.960 -0.021 0.000 0.220 270 G HA3 -0.254 3.693 3.960 -0.021 0.000 0.220 270 G C 1.043 175.966 174.900 0.040 0.000 1.130 270 G CA 0.551 45.645 45.100 -0.011 0.000 0.760 270 G HN 0.392 nan 8.290 nan 0.000 0.557 271 D N -0.171 120.249 120.400 0.033 0.000 2.149 271 D HA -0.113 4.514 4.640 -0.021 0.000 0.198 271 D C 1.974 178.376 176.300 0.170 0.000 0.990 271 D CA 0.703 54.773 54.000 0.118 0.000 0.839 271 D CB -0.241 40.613 40.800 0.091 0.000 0.948 271 D HN 0.367 nan 8.370 nan 0.000 0.460 272 Y N 0.190 120.363 120.300 -0.213 0.000 2.421 272 Y HA 0.010 4.550 4.550 -0.016 0.000 0.292 272 Y C 2.158 178.116 175.900 0.096 0.000 1.136 272 Y CA 0.106 58.118 58.100 -0.147 0.000 1.255 272 Y CB -0.514 37.850 38.460 -0.160 0.000 0.991 272 Y HN 0.055 nan 8.280 nan 0.000 0.552 273 I N -0.627 120.098 120.570 0.258 0.000 3.578 273 I HA -0.045 4.113 4.170 -0.021 0.000 0.295 273 I C 0.228 176.601 176.117 0.426 0.000 1.280 273 I CA 0.262 61.724 61.300 0.270 0.000 1.347 273 I CB -0.013 38.008 38.000 0.034 0.000 1.051 273 I HN -0.076 nan 8.210 nan 0.000 0.460 274 D N 0.349 120.973 120.400 0.374 0.000 2.316 274 D HA 0.095 4.722 4.640 -0.021 0.000 0.245 274 D C -0.150 176.345 176.300 0.325 0.000 1.171 274 D CA -0.077 54.215 54.000 0.486 0.000 0.856 274 D CB 0.571 41.635 40.800 0.439 0.000 1.090 274 D HN -0.011 nan 8.370 nan 0.000 0.476 275 F N 2.632 122.814 119.950 0.386 0.000 2.772 275 F HA 0.401 4.915 4.527 -0.022 0.000 0.302 275 F C 1.280 177.229 175.800 0.250 0.000 1.136 275 F CA 0.424 58.612 58.000 0.315 0.000 1.322 275 F CB 0.427 39.640 39.000 0.355 0.000 0.967 275 F HN 0.652 nan 8.300 nan 0.000 0.513 276 G N 1.023 109.982 108.800 0.266 0.000 2.828 276 G HA2 -0.195 3.752 3.960 -0.021 0.000 0.463 276 G HA3 -0.195 3.752 3.960 -0.021 0.000 0.463 276 G C -2.939 172.021 174.900 0.100 0.000 1.394 276 G CA -1.471 43.715 45.100 0.143 0.000 0.862 276 G HN -0.031 nan 8.290 nan 0.000 0.540 277 P HA 0.186 nan 4.420 nan 0.000 0.267 277 P C 1.744 179.052 177.300 0.014 0.000 1.205 277 P CA 0.086 63.184 63.100 -0.003 0.000 0.765 277 P CB 0.374 32.067 31.700 -0.013 0.000 0.828 278 I N -0.106 120.469 120.570 0.008 0.000 2.423 278 I HA -0.133 4.024 4.170 -0.021 0.000 0.254 278 I C 0.420 176.510 176.117 -0.044 0.000 1.151 278 I CA 1.814 63.105 61.300 -0.015 0.000 1.421 278 I CB -0.164 37.834 38.000 -0.003 0.000 1.079 278 I HN 0.162 nan 8.210 nan 0.000 0.431 279 S N -0.076 115.605 115.700 -0.031 0.000 2.541 279 S HA 0.376 4.833 4.470 -0.021 0.000 0.271 279 S C -0.330 174.256 174.600 -0.024 0.000 1.133 279 S CA -0.490 57.691 58.200 -0.032 0.000 0.876 279 S CB 1.801 64.981 63.200 -0.033 0.000 1.105 279 S HN 0.326 nan 8.310 nan 0.000 0.470 280 T N 2.713 117.253 114.554 -0.022 0.000 2.778 280 T HA 0.388 4.725 4.350 -0.021 0.000 0.282 280 T C 1.159 175.849 174.700 -0.017 0.000 0.983 280 T CA 1.417 63.506 62.100 -0.019 0.000 1.193 280 T CB -0.274 68.582 68.868 -0.019 0.000 0.938 280 T HN 1.443 nan 8.240 nan 0.000 0.523 281 G N 2.960 111.750 108.800 -0.016 0.000 2.141 281 G HA2 -0.164 3.783 3.960 -0.021 0.000 0.195 281 G HA3 -0.164 3.783 3.960 -0.021 0.000 0.195 281 G C 0.170 175.060 174.900 -0.016 0.000 1.012 281 G CA -0.310 44.781 45.100 -0.014 0.000 0.696 281 G HN 1.099 nan 8.290 nan 0.000 0.508 282 S N -1.928 113.721 115.700 -0.085 0.000 3.670 282 S HA -0.189 4.268 4.470 -0.021 0.000 0.856 282 S C 0.685 175.175 174.600 -0.183 0.000 1.206 282 S CA 0.709 58.829 58.200 -0.134 0.000 0.926 282 S CB -0.612 62.542 63.200 -0.077 0.000 1.039 282 S HN 1.456 nan 8.310 nan 0.000 0.286 283 c N 4.193 122.554 118.600 -0.398 0.000 2.454 283 c HA 0.753 5.310 4.570 -0.021 0.000 0.336 283 c C 0.202 174.168 174.090 -0.207 0.000 1.189 283 c CA -0.666 55.417 56.329 -0.409 0.000 1.877 283 c CB 0.888 42.906 42.510 -0.820 0.000 2.348 283 c HN 0.771 nan 8.230 nan 0.000 0.508 284 F N 1.567 121.493 119.950 -0.040 0.000 2.394 284 F HA 0.560 5.074 4.527 -0.021 0.000 0.340 284 F C 0.760 176.787 175.800 0.379 0.000 1.105 284 F CA -0.053 58.016 58.000 0.114 0.000 1.124 284 F CB 0.747 39.816 39.000 0.114 0.000 1.145 284 F HN 0.678 nan 8.300 nan 0.000 0.505 285 G N 2.493 111.121 108.800 -0.288 0.000 2.444 285 G HA2 0.406 4.353 3.960 -0.021 0.000 0.268 285 G HA3 0.406 4.353 3.960 -0.021 0.000 0.268 285 G C 0.704 175.587 174.900 -0.029 0.000 1.203 285 G CA -0.262 44.912 45.100 0.123 0.000 0.835 285 G HN 1.003 nan 8.290 nan 0.000 0.543 286 G N 0.206 109.148 108.800 0.237 0.000 2.880 286 G HA2 0.194 4.141 3.960 -0.021 0.000 0.209 286 G HA3 0.194 4.141 3.960 -0.021 0.000 0.209 286 G C 0.495 175.255 174.900 -0.234 0.000 1.157 286 G CA -0.080 45.014 45.100 -0.011 0.000 0.779 286 G HN 0.515 nan 8.290 nan 0.000 0.539 287 I N 1.298 121.758 120.570 -0.182 0.000 2.382 287 I HA 0.342 4.499 4.170 -0.021 0.000 0.285 287 I C -0.789 175.229 176.117 -0.165 0.000 1.007 287 I CA -0.616 60.449 61.300 -0.391 0.000 1.142 287 I CB 1.692 39.221 38.000 -0.785 0.000 1.289 287 I HN -0.050 nan 8.210 nan 0.000 0.453 288 Q N 3.380 122.975 119.800 -0.343 0.000 2.445 288 Q HA 0.481 4.808 4.340 -0.021 0.000 0.281 288 Q C -0.325 175.652 176.000 -0.038 0.000 1.101 288 Q CA -0.641 55.081 55.803 -0.136 0.000 0.833 288 Q CB 2.319 30.945 28.738 -0.187 0.000 1.416 288 Q HN 0.615 nan 8.270 nan 0.000 0.451 295 A N 1.701 124.536 122.820 0.025 0.000 2.054 295 A HA 0.146 4.454 4.320 -0.021 0.000 0.223 295 A C 2.037 179.624 177.584 0.005 0.000 1.169 295 A CA 2.187 54.233 52.037 0.014 0.000 0.655 295 A CB -1.342 17.674 19.000 0.026 0.000 0.812 295 A HN 1.194 nan 8.150 nan 0.000 0.462 296 G N -1.182 107.620 108.800 0.002 0.000 2.762 296 G HA2 0.199 4.147 3.960 -0.021 0.000 0.209 296 G HA3 0.199 4.147 3.960 -0.021 0.000 0.209 296 G C 1.354 176.235 174.900 -0.032 0.000 1.134 296 G CA 0.591 45.685 45.100 -0.010 0.000 0.781 296 G HN 0.474 nan 8.290 nan 0.000 0.528 297 I N 0.473 121.007 120.570 -0.059 0.000 2.353 297 I HA 0.117 4.275 4.170 -0.021 0.000 0.248 297 I C 2.250 178.332 176.117 -0.058 0.000 1.119 297 I CA 1.110 62.356 61.300 -0.090 0.000 1.417 297 I CB -0.024 37.875 38.000 -0.169 0.000 1.078 297 I HN 0.307 nan 8.210 nan 0.000 0.421 298 G N 1.422 110.197 108.800 -0.042 0.000 2.176 298 G HA2 -0.214 3.733 3.960 -0.021 0.000 0.232 298 G HA3 -0.214 3.733 3.960 -0.021 0.000 0.232 298 G C 0.131 175.012 174.900 -0.031 0.000 0.986 298 G CA 0.063 45.148 45.100 -0.025 0.000 0.643 298 G HN 0.328 nan 8.290 nan 0.000 0.522 299 I N -0.052 120.486 120.570 -0.053 0.000 2.800 299 I HA 0.228 4.385 4.170 -0.021 0.000 0.294 299 I C -1.454 174.620 176.117 -0.072 0.000 1.538 299 I CA -0.953 60.313 61.300 -0.058 0.000 1.010 299 I CB 1.696 39.651 38.000 -0.075 0.000 1.381 299 I HN 0.011 nan 8.210 nan 0.000 0.462 300 N N 6.706 125.367 118.700 -0.064 0.000 2.529 300 N HA 0.526 5.254 4.740 -0.021 0.000 0.278 300 N C -1.005 174.463 175.510 -0.069 0.000 1.146 300 N CA -0.030 52.961 53.050 -0.098 0.000 0.980 300 N CB 1.717 40.112 38.487 -0.153 0.000 1.124 300 N HN 0.366 nan 8.380 nan 0.000 0.458 301 I N 1.902 122.420 120.570 -0.086 0.000 2.439 301 I HA 0.259 4.416 4.170 -0.021 0.000 0.285 301 I C -0.662 175.420 176.117 -0.059 0.000 1.021 301 I CA -0.626 60.692 61.300 0.030 0.000 1.091 301 I CB 0.922 38.974 38.000 0.087 0.000 1.242 301 I HN 0.263 nan 8.210 nan 0.000 0.439 302 F N 5.072 125.086 119.950 0.108 0.000 2.515 302 F HA 0.391 4.904 4.527 -0.023 0.000 0.353 302 F C 1.251 177.144 175.800 0.155 0.000 1.213 302 F CA -0.208 57.846 58.000 0.089 0.000 1.194 302 F CB 0.372 39.468 39.000 0.161 0.000 1.488 302 F HN 0.481 nan 8.300 nan 0.000 0.619 303 G N 1.329 110.257 108.800 0.213 0.000 2.509 303 G HA2 0.030 3.977 3.960 -0.021 0.000 0.269 303 G HA3 0.030 3.977 3.960 -0.021 0.000 0.269 303 G C 0.718 175.761 174.900 0.239 0.000 1.416 303 G CA -0.421 44.817 45.100 0.230 0.000 1.052 303 G HN 0.379 nan 8.290 nan 0.000 0.542 304 D N -0.987 119.564 120.400 0.251 0.000 2.158 304 D HA -0.151 4.477 4.640 -0.021 0.000 0.197 304 D C 2.679 179.153 176.300 0.290 0.000 0.995 304 D CA 0.863 55.033 54.000 0.284 0.000 0.846 304 D CB -0.389 40.647 40.800 0.394 0.000 0.941 304 D HN 0.051 nan 8.370 nan 0.000 0.456 305 V N 1.123 121.200 119.914 0.272 0.000 2.380 305 V HA -0.267 3.840 4.120 -0.021 0.000 0.251 305 V C 2.407 178.685 176.094 0.307 0.000 1.063 305 V CA 2.003 64.480 62.300 0.295 0.000 1.055 305 V CB -0.591 31.347 31.823 0.192 0.000 0.657 305 V HN 0.241 nan 8.190 nan 0.000 0.455 306 A N -0.916 122.065 122.820 0.268 0.000 1.911 306 A HA 0.081 4.389 4.320 -0.021 0.000 0.212 306 A C 2.124 179.972 177.584 0.439 0.000 1.189 306 A CA 0.802 53.058 52.037 0.364 0.000 0.639 306 A CB -0.305 18.840 19.000 0.242 0.000 0.839 306 A HN 0.449 nan 8.150 nan 0.000 0.449 307 L N 0.335 121.767 121.223 0.348 0.000 2.046 307 L HA -0.200 4.127 4.340 -0.021 0.000 0.208 307 L C 2.495 179.489 176.870 0.207 0.000 1.077 307 L CA 1.907 56.917 54.840 0.283 0.000 0.747 307 L CB -0.493 41.687 42.059 0.202 0.000 0.896 307 L HN 0.585 nan 8.230 nan 0.000 0.432 308 K N 0.585 121.108 120.400 0.206 0.000 2.515 308 K HA -0.014 4.293 4.320 -0.021 0.000 0.196 308 K C 1.576 178.341 176.600 0.275 0.000 1.038 308 K CA 1.034 57.416 56.287 0.157 0.000 0.967 308 K CB -0.086 32.491 32.500 0.129 0.000 0.780 308 K HN 0.189 nan 8.250 nan 0.000 0.483 309 A N 0.749 123.782 122.820 0.355 0.000 2.251 309 A HA 0.449 4.756 4.320 -0.021 0.000 0.209 309 A C 0.687 178.392 177.584 0.203 0.000 1.187 309 A CA 0.217 52.444 52.037 0.316 0.000 0.823 309 A CB 0.002 19.152 19.000 0.250 0.000 0.846 309 A HN 0.466 nan 8.150 nan 0.000 0.486 310 A N -1.286 121.657 122.820 0.205 0.000 2.527 310 A HA 0.653 4.960 4.320 -0.021 0.000 0.293 310 A C -1.091 176.557 177.584 0.107 0.000 1.117 310 A CA -0.590 51.547 52.037 0.167 0.000 0.723 310 A CB 0.592 19.757 19.000 0.275 0.000 1.313 310 A HN 0.581 nan 8.150 nan 0.000 0.411 311 F N 2.053 121.956 119.950 -0.078 0.000 2.390 311 F HA 0.564 5.078 4.527 -0.021 0.000 0.361 311 F C -0.597 174.991 175.800 -0.354 0.000 1.124 311 F CA -0.280 57.620 58.000 -0.166 0.000 1.149 311 F CB 0.841 39.780 39.000 -0.100 0.000 1.160 311 F HN 0.278 nan 8.300 nan 0.000 0.501 312 V N 7.068 126.448 119.914 -0.891 0.000 2.435 312 V HA 0.411 4.518 4.120 -0.021 0.000 0.290 312 V C -0.475 174.934 176.094 -1.142 0.000 1.030 312 V CA -0.880 60.789 62.300 -1.052 0.000 0.881 312 V CB 1.424 32.685 31.823 -0.937 0.000 0.983 312 V HN 0.526 nan 8.190 nan 0.000 0.445 313 V N 5.256 124.500 119.914 -1.116 0.000 2.370 313 V HA 0.450 4.557 4.120 -0.021 0.000 0.283 313 V C -0.661 174.827 176.094 -1.009 0.000 1.023 313 V CA -0.371 61.420 62.300 -0.850 0.000 0.857 313 V CB 1.207 32.721 31.823 -0.514 0.000 0.985 313 V HN 0.685 nan 8.190 nan 0.000 0.443 314 F N 3.695 122.985 119.950 -1.099 0.000 2.303 314 F HA 0.376 4.890 4.527 -0.021 0.000 0.368 314 F C 0.795 176.156 175.800 -0.733 0.000 1.105 314 F CA -0.572 56.604 58.000 -1.374 0.000 1.153 314 F CB 0.533 38.003 39.000 -2.550 0.000 1.362 314 F HN 0.415 nan 8.300 nan 0.000 0.511 315 N N 2.406 121.055 118.700 -0.086 0.000 2.439 315 N HA 0.113 4.840 4.740 -0.021 0.000 0.243 315 N C 0.809 176.604 175.510 0.474 0.000 1.088 315 N CA 0.028 53.191 53.050 0.189 0.000 0.940 315 N CB 1.330 39.921 38.487 0.173 0.000 1.180 315 N HN 0.746 nan 8.380 nan 0.000 0.505 316 G N 2.017 111.179 108.800 0.602 0.000 3.424 316 G HA2 0.301 4.249 3.960 -0.021 0.000 0.263 316 G HA3 0.301 4.249 3.960 -0.021 0.000 0.263 316 G C 0.687 175.839 174.900 0.421 0.000 1.310 316 G CA -0.131 45.413 45.100 0.740 0.000 1.089 316 G HN 0.707 nan 8.290 nan 0.000 0.534 317 A N -0.329 122.673 122.820 0.303 0.000 2.325 317 A HA 0.417 4.724 4.320 -0.021 0.000 0.260 317 A C 1.628 179.302 177.584 0.150 0.000 1.133 317 A CA 0.274 52.420 52.037 0.181 0.000 0.801 317 A CB -0.031 19.044 19.000 0.125 0.000 1.092 317 A HN 0.171 nan 8.150 nan 0.000 0.504 318 T N 1.612 116.221 114.554 0.091 0.000 3.576 318 T HA 0.188 4.526 4.350 -0.021 0.000 0.264 318 T C -2.125 172.607 174.700 0.054 0.000 1.208 318 T CA 1.023 63.160 62.100 0.061 0.000 1.000 318 T CB -1.287 67.603 68.868 0.036 0.000 0.949 318 T HN 0.525 nan 8.240 nan 0.000 0.574 319 P HA 0.424 nan 4.420 nan 0.000 0.380 319 P C -1.270 176.186 177.300 0.259 0.000 1.428 319 P CA -0.612 62.646 63.100 0.263 0.000 1.441 319 P CB 2.364 34.225 31.700 0.269 0.000 2.785 320 T N -0.883 113.862 114.554 0.319 0.000 2.841 320 T HA 0.771 5.109 4.350 -0.021 0.000 0.296 320 T C -1.344 173.485 174.700 0.216 0.000 1.166 320 T CA -0.797 61.461 62.100 0.264 0.000 1.007 320 T CB 1.045 70.040 68.868 0.210 0.000 1.253 320 T HN 0.159 nan 8.240 nan 0.000 0.511 321 L N 1.120 122.382 121.223 0.066 0.000 2.341 321 L HA 0.809 5.136 4.340 -0.021 0.000 0.278 321 L C 0.354 176.973 176.870 -0.418 0.000 1.005 321 L CA -0.286 54.356 54.840 -0.329 0.000 0.818 321 L CB 1.368 43.166 42.059 -0.436 0.000 1.259 321 L HN 1.159 nan 8.230 nan 0.000 0.418 322 G N 3.090 111.422 108.800 -0.779 0.000 2.470 322 G HA2 0.615 4.563 3.960 -0.021 0.000 0.320 322 G HA3 0.615 4.563 3.960 -0.021 0.000 0.320 322 G C -1.518 172.803 174.900 -0.966 0.000 1.245 322 G CA -0.189 44.329 45.100 -0.971 0.000 0.935 322 G HN 0.281 nan 8.290 nan 0.000 0.476 323 F N 1.039 120.628 119.950 -0.600 0.000 2.520 323 F HA 0.735 5.248 4.527 -0.023 0.000 0.322 323 F C 0.421 176.011 175.800 -0.351 0.000 1.103 323 F CA -0.501 57.239 58.000 -0.434 0.000 0.926 323 F CB 2.807 41.580 39.000 -0.379 0.000 1.154 323 F HN 0.695 nan 8.300 nan 0.000 0.453 324 A N 1.618 124.388 122.820 -0.083 0.000 2.539 324 A HA 0.759 5.066 4.320 -0.021 0.000 0.296 324 A C -0.801 176.788 177.584 0.008 0.000 1.073 324 A CA -0.715 51.258 52.037 -0.107 0.000 0.700 324 A CB 1.248 20.045 19.000 -0.338 0.000 1.296 324 A HN 0.587 nan 8.150 nan 0.000 0.405 325 S N 0.398 116.098 115.700 0.000 0.000 2.600 325 S HA 0.528 4.986 4.470 -0.021 0.000 0.265 325 S C 0.187 174.831 174.600 0.074 0.000 1.325 325 S CA -0.099 58.113 58.200 0.020 0.000 1.002 325 S CB 0.509 63.699 63.200 -0.018 0.000 0.921 325 S HN 0.767 nan 8.310 nan 0.000 0.554 326 K N 0.000 120.440 120.400 0.066 0.000 2.780 326 K HA 0.000 4.307 4.320 -0.021 0.000 0.191 326 K CA 0.000 56.329 56.287 0.071 0.000 0.838 326 K CB 0.000 32.570 32.500 0.116 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543