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 1sv6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKHTLEQLA ADLRRAAEQG EAIAPLRDLI GIDNAEAAYA IQHINVQHDV DATA SEQUENCE AQGRRVVGRK VGLTHPKVQQ QLGVDQPDFG TLFADMCYGD NEIIPFSRVL DATA SEQUENCE QPRIEAEIAL VLNRDLPATD ITFDELYNAI EWVLPALEVV GSRIRDWSIQ DATA SEQUENCE FVDTVADNAS CGVYVIGGPA QRPAGLDLKN CAMKMTRNNE EVSSGRGSEC DATA SEQUENCE LGHPLNAAVW LARKMASLGE PLRTGDIILT GALGPMVAVN AGDRFEAHIE DATA SEQUENCE GIGSVAATFS S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 T N -1.073 113.469 114.554 -0.021 0.000 3.976 2 T HA 0.342 4.692 4.350 -0.000 0.000 0.393 2 T C 1.305 175.960 174.700 -0.075 0.000 1.208 2 T CA 0.915 62.989 62.100 -0.043 0.000 0.970 2 T CB 1.487 70.333 68.868 -0.036 0.000 1.759 2 T HN 0.311 nan 8.240 nan 0.000 0.527 3 K N -0.486 119.821 120.400 -0.154 0.000 2.183 3 K HA 0.213 4.533 4.320 -0.000 0.000 0.218 3 K C 2.406 178.897 176.600 -0.182 0.000 1.025 3 K CA 0.863 57.008 56.287 -0.237 0.000 0.944 3 K CB -1.021 31.208 32.500 -0.452 0.000 0.936 3 K HN 0.654 nan 8.250 nan 0.000 0.460 4 H N 0.975 120.049 119.070 0.008 0.000 2.539 4 H HA -0.076 4.480 4.556 -0.000 0.000 0.292 4 H C 1.473 176.803 175.328 0.003 0.000 1.069 4 H CA 1.378 57.430 56.048 0.007 0.000 1.244 4 H CB -0.708 29.057 29.762 0.005 0.000 1.365 4 H HN 0.277 nan 8.280 nan 0.000 0.575 5 T N 1.795 116.390 114.554 0.069 0.000 2.624 5 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 5 T C 2.184 176.905 174.700 0.035 0.000 1.050 5 T CA 1.446 63.571 62.100 0.041 0.000 1.163 5 T CB -0.159 68.716 68.868 0.012 0.000 0.861 5 T HN 0.140 nan 8.240 nan 0.000 0.443 6 L N 1.528 122.771 121.223 0.034 0.000 1.961 6 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 6 L C 2.888 179.778 176.870 0.033 0.000 1.075 6 L CA 1.865 56.723 54.840 0.029 0.000 0.749 6 L CB -1.767 40.313 42.059 0.036 0.000 0.890 6 L HN 0.472 nan 8.230 nan 0.000 0.433 7 E N 0.341 120.575 120.200 0.057 0.000 2.187 7 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 7 E C 1.862 178.476 176.600 0.022 0.000 1.004 7 E CA 1.518 57.948 56.400 0.050 0.000 0.813 7 E CB -0.585 29.165 29.700 0.084 0.000 0.736 7 E HN 0.624 nan 8.360 nan 0.000 0.468 8 Q N 0.172 119.993 119.800 0.035 0.000 2.137 8 Q HA 0.083 4.423 4.340 -0.000 0.000 0.198 8 Q C 2.577 178.570 176.000 -0.012 0.000 0.960 8 Q CA 0.875 56.685 55.803 0.012 0.000 0.847 8 Q CB 0.023 28.782 28.738 0.034 0.000 0.915 8 Q HN 0.307 nan 8.270 nan 0.000 0.448 9 L N -0.110 121.107 121.223 -0.010 0.000 2.109 9 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 9 L C 2.462 179.304 176.870 -0.046 0.000 1.086 9 L CA 0.722 55.545 54.840 -0.028 0.000 0.760 9 L CB -0.488 41.556 42.059 -0.025 0.000 0.910 9 L HN 0.186 nan 8.230 nan 0.000 0.437 10 A N 0.256 123.052 122.820 -0.040 0.000 1.940 10 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 10 A C 2.519 180.046 177.584 -0.096 0.000 1.176 10 A CA 1.782 53.784 52.037 -0.059 0.000 0.631 10 A CB -0.640 18.338 19.000 -0.036 0.000 0.814 10 A HN 0.399 nan 8.150 nan 0.000 0.446 11 A N -0.077 122.687 122.820 -0.093 0.000 1.933 11 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 11 A C 1.781 179.306 177.584 -0.099 0.000 1.175 11 A CA 1.793 53.758 52.037 -0.119 0.000 0.628 11 A CB -0.537 18.411 19.000 -0.087 0.000 0.814 11 A HN 0.471 nan 8.150 nan 0.000 0.444 12 D N 0.113 120.468 120.400 -0.074 0.000 2.092 12 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 12 D C 1.905 178.158 176.300 -0.079 0.000 0.994 12 D CA 0.957 54.917 54.000 -0.067 0.000 0.828 12 D CB -0.311 40.456 40.800 -0.056 0.000 0.963 12 D HN 0.215 nan 8.370 nan 0.000 0.450 13 L N 1.054 122.225 121.223 -0.087 0.000 2.042 13 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 13 L C 2.453 179.266 176.870 -0.096 0.000 1.076 13 L CA 1.374 56.157 54.840 -0.095 0.000 0.749 13 L CB -0.969 41.032 42.059 -0.098 0.000 0.893 13 L HN 0.080 nan 8.230 nan 0.000 0.432 14 R N -0.612 119.820 120.500 -0.113 0.000 2.082 14 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 14 R C 2.311 178.554 176.300 -0.095 0.000 1.136 14 R CA 1.701 57.726 56.100 -0.126 0.000 0.935 14 R CB -0.404 29.770 30.300 -0.211 0.000 0.842 14 R HN 0.295 nan 8.270 nan 0.000 0.430 15 R N 0.614 121.061 120.500 -0.088 0.000 2.091 15 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 15 R C 2.182 178.447 176.300 -0.058 0.000 1.136 15 R CA 1.583 57.644 56.100 -0.064 0.000 0.959 15 R CB -0.281 29.985 30.300 -0.057 0.000 0.856 15 R HN 0.249 nan 8.270 nan 0.000 0.437 16 A N 0.737 123.517 122.820 -0.066 0.000 1.883 16 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 16 A C 2.369 179.914 177.584 -0.065 0.000 1.186 16 A CA 1.947 53.944 52.037 -0.067 0.000 0.624 16 A CB -0.847 18.105 19.000 -0.081 0.000 0.822 16 A HN 0.575 nan 8.150 nan 0.000 0.444 17 A N -0.317 122.463 122.820 -0.068 0.000 1.873 17 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 17 A C 1.912 179.469 177.584 -0.045 0.000 1.186 17 A CA 1.518 53.520 52.037 -0.059 0.000 0.616 17 A CB -0.562 18.405 19.000 -0.056 0.000 0.823 17 A HN 0.634 nan 8.150 nan 0.000 0.442 18 E N -0.291 119.883 120.200 -0.043 0.000 2.058 18 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 18 E C 2.005 178.590 176.600 -0.026 0.000 0.997 18 E CA 1.491 57.871 56.400 -0.032 0.000 0.801 18 E CB -0.205 29.476 29.700 -0.031 0.000 0.746 18 E HN 0.711 nan 8.360 nan 0.000 0.450 19 Q N -0.523 119.259 119.800 -0.030 0.000 2.403 19 Q HA 0.074 4.414 4.340 -0.000 0.000 0.203 19 Q C 0.611 176.596 176.000 -0.024 0.000 0.932 19 Q CA 0.297 56.086 55.803 -0.024 0.000 0.945 19 Q CB 0.742 29.465 28.738 -0.024 0.000 1.045 19 Q HN 0.390 nan 8.270 nan 0.000 0.511 20 G N 2.058 110.838 108.800 -0.033 0.000 2.323 20 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.292 20 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.292 20 G C -0.548 174.331 174.900 -0.035 0.000 1.040 20 G CA 0.351 45.428 45.100 -0.038 0.000 0.942 20 G HN 0.368 nan 8.290 nan 0.000 0.506 21 E N -0.024 120.152 120.200 -0.041 0.000 2.235 21 E HA 0.560 4.910 4.350 -0.000 0.000 0.252 21 E C 0.563 177.132 176.600 -0.051 0.000 0.886 21 E CA -0.287 56.091 56.400 -0.037 0.000 0.767 21 E CB 1.424 31.107 29.700 -0.028 0.000 1.205 21 E HN 0.635 nan 8.360 nan 0.000 0.421 22 A N 3.957 126.743 122.820 -0.057 0.000 2.507 22 A HA 0.358 4.678 4.320 -0.000 0.000 0.235 22 A C 0.390 177.938 177.584 -0.061 0.000 1.070 22 A CA 0.059 52.051 52.037 -0.075 0.000 0.768 22 A CB 0.009 18.962 19.000 -0.079 0.000 1.011 22 A HN 0.698 nan 8.150 nan 0.000 0.502 23 I N -1.924 118.604 120.570 -0.071 0.000 3.206 23 I HA 0.824 4.994 4.170 -0.000 0.000 0.313 23 I C 0.312 176.395 176.117 -0.056 0.000 1.103 23 I CA -1.255 60.011 61.300 -0.056 0.000 0.985 23 I CB 1.829 39.795 38.000 -0.058 0.000 1.240 23 I HN 0.707 nan 8.210 nan 0.000 0.464 24 A N 2.595 125.390 122.820 -0.042 0.000 2.425 24 A HA 0.524 4.844 4.320 -0.000 0.000 0.242 24 A C -2.249 175.307 177.584 -0.046 0.000 1.077 24 A CA -1.104 50.911 52.037 -0.037 0.000 0.781 24 A CB -0.877 18.108 19.000 -0.025 0.000 1.020 24 A HN 0.665 nan 8.150 nan 0.000 0.494 25 P HA 0.003 nan 4.420 nan 0.000 0.267 25 P C 0.384 177.660 177.300 -0.041 0.000 1.200 25 P CA -0.163 62.910 63.100 -0.046 0.000 0.772 25 P CB 0.435 32.117 31.700 -0.030 0.000 0.855 26 L N 2.888 124.080 121.223 -0.051 0.000 2.270 26 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 26 L C 2.774 179.627 176.870 -0.028 0.000 1.104 26 L CA 1.336 56.150 54.840 -0.043 0.000 0.804 26 L CB -1.546 40.478 42.059 -0.059 0.000 0.937 26 L HN 0.534 nan 8.230 nan 0.000 0.450 27 R N 0.473 120.959 120.500 -0.024 0.000 2.196 27 R HA -0.261 4.079 4.340 -0.000 0.000 0.259 27 R C 1.369 177.670 176.300 0.002 0.000 1.154 27 R CA 2.245 58.342 56.100 -0.005 0.000 0.976 27 R CB -0.882 29.421 30.300 0.005 0.000 0.888 27 R HN 0.322 nan 8.270 nan 0.000 0.453 28 D N 0.518 120.916 120.400 -0.002 0.000 2.183 28 D HA -0.042 4.598 4.640 -0.000 0.000 0.203 28 D C 1.718 178.018 176.300 0.000 0.000 0.969 28 D CA 1.016 55.017 54.000 0.001 0.000 0.842 28 D CB 0.052 40.852 40.800 -0.000 0.000 0.957 28 D HN 0.262 nan 8.370 nan 0.000 0.484 29 L N 0.390 121.611 121.223 -0.004 0.000 2.558 29 L HA 0.102 4.442 4.340 -0.000 0.000 0.225 29 L C 2.063 178.933 176.870 -0.001 0.000 1.128 29 L CA 0.601 55.440 54.840 -0.003 0.000 0.868 29 L CB -0.214 41.841 42.059 -0.007 0.000 1.006 29 L HN 0.133 nan 8.230 nan 0.000 0.454 30 I N -5.141 115.430 120.570 0.001 0.000 4.864 30 I HA 0.637 4.807 4.170 -0.000 0.000 0.337 30 I C 0.554 176.680 176.117 0.015 0.000 1.283 30 I CA -0.021 61.282 61.300 0.006 0.000 1.350 30 I CB 0.839 38.840 38.000 0.002 0.000 1.412 30 I HN 0.029 nan 8.210 nan 0.000 0.487 31 G N 2.986 111.796 108.800 0.016 0.000 3.445 31 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.686 31 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.686 31 G C -0.110 174.812 174.900 0.037 0.000 1.113 31 G CA -0.118 44.996 45.100 0.025 0.000 0.974 31 G HN 0.279 nan 8.290 nan 0.000 0.492 32 I N 1.056 121.649 120.570 0.038 0.000 2.597 32 I HA -0.131 4.038 4.170 -0.000 0.000 0.262 32 I C 2.082 178.246 176.117 0.078 0.000 1.194 32 I CA 2.604 63.937 61.300 0.055 0.000 1.437 32 I CB 0.002 38.029 38.000 0.045 0.000 1.096 32 I HN 0.686 nan 8.210 nan 0.000 0.451 33 D N -1.184 119.253 120.400 0.063 0.000 2.366 33 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 33 D C 0.870 177.224 176.300 0.090 0.000 1.022 33 D CA -0.005 54.035 54.000 0.066 0.000 0.868 33 D CB -0.847 39.978 40.800 0.042 0.000 0.953 33 D HN 0.281 nan 8.370 nan 0.000 0.514 34 N N 1.119 119.869 118.700 0.083 0.000 3.127 34 N HA 0.122 4.862 4.740 -0.000 0.000 0.317 34 N C 1.065 176.646 175.510 0.119 0.000 1.242 34 N CA 0.147 53.248 53.050 0.085 0.000 1.203 34 N CB 0.283 38.802 38.487 0.054 0.000 1.462 34 N HN 0.212 nan 8.380 nan 0.000 0.546 35 A N 1.192 124.127 122.820 0.193 0.000 1.908 35 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 35 A C 2.014 179.748 177.584 0.250 0.000 1.181 35 A CA 1.684 53.897 52.037 0.294 0.000 0.627 35 A CB -0.519 18.762 19.000 0.468 0.000 0.818 35 A HN 0.690 nan 8.150 nan 0.000 0.445 36 E N -0.064 120.263 120.200 0.211 0.000 2.147 36 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 36 E C 1.964 178.646 176.600 0.136 0.000 1.005 36 E CA 1.542 58.049 56.400 0.179 0.000 0.810 36 E CB -0.302 29.466 29.700 0.113 0.000 0.736 36 E HN 0.555 nan 8.360 nan 0.000 0.460 37 A N 0.884 123.757 122.820 0.088 0.000 1.897 37 A HA 0.083 4.403 4.320 -0.000 0.000 0.215 37 A C 2.424 180.020 177.584 0.020 0.000 1.181 37 A CA 1.423 53.491 52.037 0.051 0.000 0.620 37 A CB -0.778 18.241 19.000 0.031 0.000 0.821 37 A HN 0.431 nan 8.150 nan 0.000 0.443 38 A N -0.998 121.808 122.820 -0.024 0.000 1.873 38 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 38 A C 2.108 179.574 177.584 -0.197 0.000 1.193 38 A CA 1.745 53.685 52.037 -0.160 0.000 0.629 38 A CB -1.008 17.819 19.000 -0.289 0.000 0.826 38 A HN 0.612 nan 8.150 nan 0.000 0.447 39 Y N -0.295 119.971 120.300 -0.056 0.000 2.274 39 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 39 Y C 2.870 178.781 175.900 0.018 0.000 1.145 39 Y CA 0.833 58.901 58.100 -0.054 0.000 1.203 39 Y CB -0.196 38.260 38.460 -0.006 0.000 0.984 39 Y HN 0.375 nan 8.280 nan 0.000 0.533 40 A N 0.233 123.151 122.820 0.164 0.000 1.902 40 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 40 A C 2.166 179.828 177.584 0.131 0.000 1.181 40 A CA 1.645 53.763 52.037 0.135 0.000 0.623 40 A CB -0.922 18.130 19.000 0.087 0.000 0.818 40 A HN 0.489 nan 8.150 nan 0.000 0.443 41 I N -0.617 119.988 120.570 0.058 0.000 2.226 41 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 41 I C 2.829 178.962 176.117 0.027 0.000 1.100 41 I CA 1.829 63.143 61.300 0.023 0.000 1.374 41 I CB -0.399 37.581 38.000 -0.034 0.000 1.057 41 I HN 0.558 nan 8.210 nan 0.000 0.413 42 Q N 0.421 120.224 119.800 0.006 0.000 2.124 42 Q HA -0.309 4.031 4.340 -0.000 0.000 0.202 42 Q C 2.214 178.277 176.000 0.106 0.000 0.977 42 Q CA 1.967 57.776 55.803 0.009 0.000 0.850 42 Q CB -0.160 28.537 28.738 -0.068 0.000 0.901 42 Q HN 0.553 nan 8.270 nan 0.000 0.429 43 H N 0.087 119.209 119.070 0.086 0.000 2.353 43 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 43 H C 1.832 177.224 175.328 0.108 0.000 1.090 43 H CA 1.932 58.052 56.048 0.120 0.000 1.327 43 H CB 0.005 29.842 29.762 0.126 0.000 1.383 43 H HN 0.269 nan 8.280 nan 0.000 0.508 44 I N 0.879 121.539 120.570 0.149 0.000 2.194 44 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 44 I C 1.678 177.829 176.117 0.056 0.000 1.093 44 I CA 1.257 62.615 61.300 0.096 0.000 1.355 44 I CB -1.043 37.007 38.000 0.084 0.000 1.046 44 I HN 0.431 nan 8.210 nan 0.000 0.413 45 N N 0.520 119.247 118.700 0.044 0.000 2.250 45 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 45 N C 2.072 177.656 175.510 0.123 0.000 1.017 45 N CA 0.770 53.851 53.050 0.053 0.000 0.866 45 N CB -0.259 38.238 38.487 0.016 0.000 0.985 45 N HN 0.171 nan 8.380 nan 0.000 0.429 46 V N 1.398 121.382 119.914 0.116 0.000 2.261 46 V HA -0.219 3.900 4.120 -0.000 0.000 0.246 46 V C 2.443 178.607 176.094 0.118 0.000 1.047 46 V CA 1.521 63.956 62.300 0.225 0.000 1.015 46 V CB -0.527 31.361 31.823 0.108 0.000 0.642 46 V HN 0.173 nan 8.190 nan 0.000 0.446 47 Q N -0.492 119.278 119.800 -0.051 0.000 2.077 47 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 47 Q C 2.274 178.293 176.000 0.032 0.000 0.989 47 Q CA 2.193 57.970 55.803 -0.044 0.000 0.853 47 Q CB -0.661 28.027 28.738 -0.083 0.000 0.907 47 Q HN 0.786 nan 8.270 nan 0.000 0.418 48 H N -0.155 118.900 119.070 -0.025 0.000 2.290 48 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 48 H C 1.105 176.403 175.328 -0.051 0.000 1.087 48 H CA 1.942 57.973 56.048 -0.028 0.000 1.291 48 H CB 0.149 29.895 29.762 -0.026 0.000 1.369 48 H HN 0.248 nan 8.280 nan 0.000 0.492 49 D N 0.133 120.585 120.400 0.085 0.000 2.117 49 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 49 D C 2.586 178.802 176.300 -0.139 0.000 0.987 49 D CA 1.068 55.010 54.000 -0.097 0.000 0.829 49 D CB -0.318 40.297 40.800 -0.310 0.000 0.961 49 D HN 0.196 nan 8.370 nan 0.000 0.460 50 V N 1.172 121.078 119.914 -0.014 0.000 2.287 50 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 50 V C 2.421 178.490 176.094 -0.041 0.000 1.053 50 V CA 1.804 64.118 62.300 0.023 0.000 1.027 50 V CB -0.825 31.047 31.823 0.082 0.000 0.646 50 V HN 0.220 nan 8.190 nan 0.000 0.447 51 A N -1.124 121.650 122.820 -0.077 0.000 2.131 51 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 51 A C 1.967 179.471 177.584 -0.134 0.000 1.158 51 A CA 1.497 53.472 52.037 -0.104 0.000 0.665 51 A CB -0.377 18.542 19.000 -0.135 0.000 0.795 51 A HN 0.682 nan 8.150 nan 0.000 0.460 52 Q N -1.903 117.798 119.800 -0.165 0.000 2.204 52 Q HA 0.321 4.661 4.340 -0.000 0.000 0.209 52 Q C 1.037 176.972 176.000 -0.109 0.000 0.861 52 Q CA 0.297 56.009 55.803 -0.152 0.000 0.971 52 Q CB 0.430 29.055 28.738 -0.188 0.000 1.095 52 Q HN 0.814 nan 8.270 nan 0.000 0.486 53 G N 1.473 110.223 108.800 -0.084 0.000 2.234 53 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.235 53 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.235 53 G C 0.242 175.109 174.900 -0.055 0.000 0.997 53 G CA -0.504 44.561 45.100 -0.059 0.000 0.623 53 G HN 0.246 nan 8.290 nan 0.000 0.514 54 R N 0.637 121.070 120.500 -0.112 0.000 2.623 54 R HA 0.369 4.709 4.340 -0.000 0.000 0.271 54 R C 0.573 176.927 176.300 0.091 0.000 1.043 54 R CA 0.049 56.068 56.100 -0.134 0.000 1.083 54 R CB 0.466 30.412 30.300 -0.591 0.000 0.974 54 R HN 0.368 nan 8.270 nan 0.000 0.436 55 R N 2.558 123.182 120.500 0.207 0.000 2.343 55 R HA 0.202 4.542 4.340 -0.000 0.000 0.320 55 R C -0.897 175.604 176.300 0.335 0.000 0.956 55 R CA -0.536 55.702 56.100 0.230 0.000 0.836 55 R CB 1.135 31.507 30.300 0.121 0.000 1.151 55 R HN 0.334 nan 8.270 nan 0.000 0.450 56 V N 6.302 126.355 119.914 0.231 0.000 2.521 56 V HA 0.007 4.127 4.120 -0.000 0.000 0.286 56 V C 1.152 177.255 176.094 0.015 0.000 1.034 56 V CA 0.134 62.436 62.300 0.003 0.000 1.045 56 V CB 1.281 33.067 31.823 -0.062 0.000 0.974 56 V HN 0.807 nan 8.190 nan 0.000 0.480 57 V N 1.753 121.665 119.914 -0.004 0.000 3.645 57 V HA 0.807 4.927 4.120 -0.000 0.000 0.275 57 V C 0.686 176.775 176.094 -0.008 0.000 1.356 57 V CA 0.819 63.136 62.300 0.028 0.000 1.051 57 V CB -0.039 31.839 31.823 0.091 0.000 0.828 57 V HN 1.078 nan 8.190 nan 0.000 0.441 58 G N 0.174 108.940 108.800 -0.056 0.000 2.323 58 G HA2 0.504 4.464 3.960 -0.000 0.000 0.291 58 G HA3 0.504 4.464 3.960 -0.000 0.000 0.291 58 G C -1.676 173.173 174.900 -0.085 0.000 1.278 58 G CA -0.863 44.196 45.100 -0.068 0.000 0.860 58 G HN 0.227 nan 8.290 nan 0.000 0.504 59 R N -0.335 120.128 120.500 -0.063 0.000 2.930 59 R HA 0.758 5.098 4.340 -0.000 0.000 0.257 59 R C -0.843 175.461 176.300 0.007 0.000 1.107 59 R CA -0.897 55.202 56.100 -0.002 0.000 0.999 59 R CB 1.862 32.163 30.300 0.003 0.000 1.209 59 R HN 0.727 nan 8.270 nan 0.000 0.486 60 K N 0.789 121.248 120.400 0.098 0.000 2.464 60 K HA 0.365 4.685 4.320 -0.000 0.000 0.253 60 K C -1.501 175.210 176.600 0.186 0.000 0.933 60 K CA -0.526 55.809 56.287 0.080 0.000 0.801 60 K CB 2.174 34.694 32.500 0.034 0.000 1.271 60 K HN 0.320 nan 8.250 nan 0.000 0.430 61 V N 2.592 122.596 119.914 0.151 0.000 2.398 61 V HA 0.590 4.710 4.120 -0.000 0.000 0.286 61 V C 0.675 176.827 176.094 0.097 0.000 1.026 61 V CA -0.515 61.895 62.300 0.182 0.000 0.868 61 V CB 1.223 33.149 31.823 0.171 0.000 0.982 61 V HN 0.892 nan 8.190 nan 0.000 0.443 62 G N 2.672 111.524 108.800 0.086 0.000 2.667 62 G HA2 0.623 4.583 3.960 -0.000 0.000 0.310 62 G HA3 0.623 4.583 3.960 -0.000 0.000 0.310 62 G C -0.117 174.793 174.900 0.017 0.000 1.259 62 G CA -1.187 43.946 45.100 0.054 0.000 1.019 62 G HN 0.852 nan 8.290 nan 0.000 0.496 63 L N -0.621 120.626 121.223 0.041 0.000 3.739 63 L HA -0.210 4.130 4.340 -0.000 0.000 0.442 63 L C 1.374 178.237 176.870 -0.012 0.000 1.241 63 L CA 0.531 55.395 54.840 0.040 0.000 0.819 63 L CB -2.133 39.975 42.059 0.083 0.000 1.679 63 L HN 0.724 nan 8.230 nan 0.000 0.889 64 T N -3.919 110.639 114.554 0.006 0.000 3.330 64 T HA 0.167 4.517 4.350 -0.000 0.000 0.249 64 T C 0.251 174.979 174.700 0.047 0.000 0.980 64 T CA -0.186 61.904 62.100 -0.016 0.000 0.920 64 T CB -0.020 68.847 68.868 -0.002 0.000 1.065 64 T HN 0.446 nan 8.240 nan 0.000 0.588 65 H N 0.168 119.214 119.070 -0.040 0.000 3.042 65 H HA 0.282 4.838 4.556 -0.000 0.000 0.345 65 H C -2.741 172.571 175.328 -0.028 0.000 1.052 65 H CA -1.844 54.188 56.048 -0.027 0.000 1.311 65 H CB 2.720 32.473 29.762 -0.015 0.000 1.810 65 H HN -0.180 nan 8.280 nan 0.000 0.505 66 P HA -0.193 nan 4.420 nan 0.000 0.217 66 P C 1.257 178.663 177.300 0.176 0.000 1.158 66 P CA 1.804 64.970 63.100 0.110 0.000 0.887 66 P CB 0.497 32.212 31.700 0.025 0.000 0.792 67 K N -0.649 119.952 120.400 0.336 0.000 2.009 67 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 67 K C 1.968 178.587 176.600 0.032 0.000 1.049 67 K CA 1.540 57.885 56.287 0.098 0.000 0.929 67 K CB -1.031 31.429 32.500 -0.067 0.000 0.714 67 K HN -0.008 nan 8.250 nan 0.000 0.440 68 V N 1.853 121.779 119.914 0.020 0.000 2.490 68 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 68 V C 2.205 178.326 176.094 0.045 0.000 1.061 68 V CA 1.663 63.972 62.300 0.015 0.000 1.064 68 V CB -0.519 31.314 31.823 0.017 0.000 0.670 68 V HN 0.361 nan 8.190 nan 0.000 0.461 69 Q N -0.727 119.105 119.800 0.053 0.000 2.020 69 Q HA -0.191 4.149 4.340 -0.000 0.000 0.198 69 Q C 2.405 178.408 176.000 0.005 0.000 0.974 69 Q CA 1.283 57.100 55.803 0.023 0.000 0.829 69 Q CB -0.245 28.490 28.738 -0.005 0.000 0.894 69 Q HN 0.525 nan 8.270 nan 0.000 0.433 70 Q N 0.608 120.414 119.800 0.010 0.000 2.291 70 Q HA -0.198 4.141 4.340 -0.000 0.000 0.206 70 Q C 1.736 177.741 176.000 0.008 0.000 0.976 70 Q CA 1.229 57.033 55.803 0.001 0.000 0.875 70 Q CB -0.216 28.526 28.738 0.008 0.000 0.927 70 Q HN 0.482 nan 8.270 nan 0.000 0.450 71 Q N -0.116 119.694 119.800 0.017 0.000 2.369 71 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 71 Q C 0.430 176.451 176.000 0.034 0.000 0.963 71 Q CA 0.659 56.474 55.803 0.019 0.000 0.894 71 Q CB 0.303 29.049 28.738 0.014 0.000 0.965 71 Q HN 0.187 nan 8.270 nan 0.000 0.475 72 L N -0.645 120.605 121.223 0.046 0.000 2.959 72 L HA 0.394 4.734 4.340 -0.000 0.000 0.259 72 L C 0.757 177.652 176.870 0.042 0.000 1.185 72 L CA 0.688 55.574 54.840 0.077 0.000 0.998 72 L CB 0.905 43.054 42.059 0.150 0.000 1.337 72 L HN 0.235 nan 8.230 nan 0.000 0.555 73 G N 0.332 109.133 108.800 0.002 0.000 2.198 73 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.257 73 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.257 73 G C 0.144 174.984 174.900 -0.101 0.000 1.042 73 G CA 0.487 45.569 45.100 -0.031 0.000 0.791 73 G HN 0.447 nan 8.290 nan 0.000 0.502 74 V N -4.074 115.761 119.914 -0.132 0.000 3.167 74 V HA 0.948 5.068 4.120 -0.000 0.000 0.310 74 V C -0.005 176.008 176.094 -0.135 0.000 1.207 74 V CA -0.091 62.072 62.300 -0.229 0.000 1.059 74 V CB 2.393 33.912 31.823 -0.507 0.000 1.079 74 V HN 0.440 nan 8.190 nan 0.000 0.446 75 D N -0.661 119.658 120.400 -0.134 0.000 2.692 75 D HA 0.273 4.913 4.640 -0.000 0.000 0.290 75 D C -0.130 176.124 176.300 -0.076 0.000 1.455 75 D CA -0.118 53.836 54.000 -0.077 0.000 0.796 75 D CB 0.600 41.372 40.800 -0.048 0.000 1.131 75 D HN 0.535 nan 8.370 nan 0.000 0.467 76 Q N 0.282 120.014 119.800 -0.112 0.000 2.451 76 Q HA 0.492 4.832 4.340 -0.000 0.000 0.281 76 Q C -2.789 173.084 176.000 -0.212 0.000 1.099 76 Q CA -1.565 54.172 55.803 -0.110 0.000 0.806 76 Q CB 2.943 31.708 28.738 0.045 0.000 1.419 76 Q HN -0.004 nan 8.270 nan 0.000 0.427 77 P HA 0.215 nan 4.420 nan 0.000 0.289 77 P C -0.915 176.187 177.300 -0.330 0.000 1.299 77 P CA -0.183 62.506 63.100 -0.685 0.000 0.766 77 P CB 0.661 31.511 31.700 -1.418 0.000 1.226 78 D N -1.468 118.854 120.400 -0.129 0.000 2.490 78 D HA 0.573 5.213 4.640 -0.000 0.000 0.232 78 D C -1.600 174.940 176.300 0.399 0.000 1.053 78 D CA -0.450 53.682 54.000 0.220 0.000 0.914 78 D CB 1.020 41.890 40.800 0.116 0.000 1.431 78 D HN 0.233 nan 8.370 nan 0.000 0.483 79 F N -0.099 120.096 119.950 0.408 0.000 2.581 79 F HA 0.799 5.326 4.527 -0.000 0.000 0.311 79 F C -0.608 175.337 175.800 0.242 0.000 1.113 79 F CA -0.638 57.575 58.000 0.354 0.000 0.935 79 F CB 1.705 40.975 39.000 0.450 0.000 1.232 79 F HN 0.314 nan 8.300 nan 0.000 0.445 80 G N 1.508 110.501 108.800 0.321 0.000 2.569 80 G HA2 0.583 4.543 3.960 -0.000 0.000 0.300 80 G HA3 0.583 4.543 3.960 -0.000 0.000 0.300 80 G C -1.635 173.404 174.900 0.231 0.000 1.269 80 G CA -1.130 44.052 45.100 0.137 0.000 0.959 80 G HN 0.707 nan 8.290 nan 0.000 0.478 81 T N 1.201 115.812 114.554 0.094 0.000 2.795 81 T HA 0.493 4.843 4.350 -0.000 0.000 0.282 81 T C 0.093 174.655 174.700 -0.230 0.000 0.980 81 T CA -0.134 61.930 62.100 -0.060 0.000 1.012 81 T CB 0.975 69.754 68.868 -0.148 0.000 0.936 81 T HN 0.247 nan 8.240 nan 0.000 0.457 82 L N 3.487 124.562 121.223 -0.247 0.000 2.309 82 L HA 0.601 4.941 4.340 -0.000 0.000 0.282 82 L C -0.747 175.957 176.870 -0.277 0.000 1.036 82 L CA -0.793 53.962 54.840 -0.141 0.000 0.806 82 L CB 0.771 42.792 42.059 -0.063 0.000 1.220 82 L HN 0.528 nan 8.230 nan 0.000 0.429 83 F N 0.119 120.176 119.950 0.179 0.000 2.507 83 F HA 0.481 5.008 4.527 -0.000 0.000 0.327 83 F C 1.111 176.973 175.800 0.104 0.000 1.068 83 F CA -0.459 57.608 58.000 0.112 0.000 0.965 83 F CB 1.747 40.788 39.000 0.067 0.000 1.192 83 F HN 0.535 nan 8.300 nan 0.000 0.476 84 A N 1.116 124.092 122.820 0.261 0.000 1.892 84 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 84 A C 1.855 179.444 177.584 0.008 0.000 1.188 84 A CA 2.151 54.258 52.037 0.116 0.000 0.631 84 A CB -0.991 18.056 19.000 0.077 0.000 0.822 84 A HN 0.840 nan 8.150 nan 0.000 0.447 85 D N -0.771 119.636 120.400 0.011 0.000 2.403 85 D HA -0.126 4.514 4.640 -0.000 0.000 0.227 85 D C 1.535 177.739 176.300 -0.161 0.000 0.995 85 D CA 0.994 54.935 54.000 -0.099 0.000 0.928 85 D CB -0.318 40.439 40.800 -0.071 0.000 0.887 85 D HN 0.563 nan 8.370 nan 0.000 0.529 86 M N -0.037 119.512 119.600 -0.085 0.000 2.509 86 M HA 0.065 4.545 4.480 -0.000 0.000 0.250 86 M C 0.779 176.736 176.300 -0.572 0.000 1.132 86 M CA -0.069 55.160 55.300 -0.117 0.000 1.080 86 M CB 0.714 33.419 32.600 0.174 0.000 1.408 86 M HN 0.032 nan 8.290 nan 0.000 0.484 87 C N 1.843 120.719 119.300 -0.707 0.000 2.464 87 C HA 0.287 4.747 4.460 -0.000 0.000 0.370 87 C C -0.476 174.162 174.990 -0.585 0.000 1.267 87 C CA -0.605 57.870 59.018 -0.905 0.000 1.781 87 C CB -1.070 26.399 27.740 -0.452 0.000 2.431 87 C HN 0.296 nan 8.230 nan 0.000 0.556 88 Y N 3.340 123.422 120.300 -0.364 0.000 2.420 88 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 88 Y C 1.023 176.846 175.900 -0.129 0.000 1.094 88 Y CA 0.335 58.318 58.100 -0.195 0.000 1.126 88 Y CB 1.501 39.854 38.460 -0.178 0.000 1.217 88 Y HN 0.842 nan 8.280 nan 0.000 0.462 89 G N 0.700 109.537 108.800 0.062 0.000 2.537 89 G HA2 0.128 4.088 3.960 -0.000 0.000 0.273 89 G HA3 0.128 4.088 3.960 -0.000 0.000 0.273 89 G C -0.879 174.039 174.900 0.030 0.000 1.189 89 G CA -0.537 44.578 45.100 0.025 0.000 0.881 89 G HN 0.584 nan 8.290 nan 0.000 0.535 90 D N -0.627 119.779 120.400 0.010 0.000 2.493 90 D HA -0.091 4.549 4.640 -0.000 0.000 0.240 90 D C 1.082 177.377 176.300 -0.007 0.000 1.142 90 D CA 0.727 54.726 54.000 -0.001 0.000 0.872 90 D CB -0.071 40.723 40.800 -0.011 0.000 1.173 90 D HN 0.650 nan 8.370 nan 0.000 0.467 91 N N 1.280 119.971 118.700 -0.015 0.000 2.725 91 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 91 N C -0.438 175.057 175.510 -0.025 0.000 1.103 91 N CA 0.506 53.545 53.050 -0.019 0.000 0.707 91 N CB -0.373 38.107 38.487 -0.011 0.000 1.043 91 N HN 0.635 nan 8.380 nan 0.000 0.553 92 E N -0.071 120.109 120.200 -0.033 0.000 2.302 92 E HA 0.559 4.909 4.350 -0.000 0.000 0.255 92 E C -0.184 176.360 176.600 -0.092 0.000 1.099 92 E CA -0.608 55.779 56.400 -0.022 0.000 0.929 92 E CB 0.865 30.595 29.700 0.051 0.000 1.203 92 E HN 0.255 nan 8.360 nan 0.000 0.459 93 I N 2.342 122.863 120.570 -0.081 0.000 2.362 93 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 93 I C -0.529 175.445 176.117 -0.240 0.000 0.994 93 I CA -0.480 60.735 61.300 -0.143 0.000 1.158 93 I CB 1.185 39.151 38.000 -0.057 0.000 1.315 93 I HN 0.361 nan 8.210 nan 0.000 0.451 94 I N 7.980 128.275 120.570 -0.459 0.000 2.359 94 I HA 0.328 4.498 4.170 -0.000 0.000 0.294 94 I C -2.318 173.680 176.117 -0.199 0.000 0.987 94 I CA -2.125 58.811 61.300 -0.606 0.000 1.225 94 I CB 1.436 38.806 38.000 -1.048 0.000 1.366 94 I HN 0.190 nan 8.210 nan 0.000 0.466 95 P HA -0.023 nan 4.420 nan 0.000 0.266 95 P C 0.349 177.766 177.300 0.196 0.000 1.215 95 P CA 0.023 63.180 63.100 0.095 0.000 0.763 95 P CB 0.300 32.053 31.700 0.087 0.000 0.806 96 F N 3.919 123.960 119.950 0.151 0.000 2.250 96 F HA -0.208 4.318 4.527 -0.000 0.000 0.301 96 F C 1.960 177.833 175.800 0.121 0.000 1.077 96 F CA 2.151 60.268 58.000 0.195 0.000 1.348 96 F CB -0.322 38.761 39.000 0.138 0.000 1.040 96 F HN 0.259 nan 8.300 nan 0.000 0.509 97 S N -0.729 115.006 115.700 0.059 0.000 2.527 97 S HA -0.072 4.398 4.470 -0.000 0.000 0.222 97 S C 2.009 176.579 174.600 -0.051 0.000 0.985 97 S CA 0.391 58.570 58.200 -0.035 0.000 0.921 97 S CB -0.377 62.853 63.200 0.050 0.000 0.772 97 S HN 0.344 nan 8.310 nan 0.000 0.529 98 R N 1.961 122.457 120.500 -0.007 0.000 2.091 98 R HA 0.068 4.407 4.340 -0.000 0.000 0.238 98 R C 0.115 176.411 176.300 -0.007 0.000 1.136 98 R CA 1.247 57.360 56.100 0.022 0.000 0.959 98 R CB -0.893 29.453 30.300 0.077 0.000 0.856 98 R HN 0.383 nan 8.270 nan 0.000 0.437 99 V N 1.510 121.392 119.914 -0.053 0.000 2.435 99 V HA 0.130 4.249 4.120 -0.000 0.000 0.290 99 V C 1.000 177.012 176.094 -0.136 0.000 1.030 99 V CA -0.599 61.667 62.300 -0.057 0.000 0.881 99 V CB 1.583 33.405 31.823 -0.002 0.000 0.983 99 V HN 0.172 nan 8.190 nan 0.000 0.445 100 L N 3.973 125.138 121.223 -0.097 0.000 1.955 100 L HA -0.083 4.257 4.340 -0.000 0.000 0.213 100 L C 1.383 178.204 176.870 -0.081 0.000 1.072 100 L CA 2.057 56.834 54.840 -0.104 0.000 0.755 100 L CB -0.299 41.697 42.059 -0.104 0.000 0.888 100 L HN 0.779 nan 8.230 nan 0.000 0.432 101 Q N -0.043 119.762 119.800 0.007 0.000 2.851 101 Q HA 0.278 4.618 4.340 -0.000 0.000 0.331 101 Q C -2.293 173.859 176.000 0.254 0.000 0.979 101 Q CA -2.062 53.850 55.803 0.181 0.000 0.955 101 Q CB 0.783 29.760 28.738 0.399 0.000 1.298 101 Q HN 0.177 nan 8.270 nan 0.000 0.432 102 P HA -0.135 nan 4.420 nan 0.000 0.257 102 P C -0.804 176.450 177.300 -0.078 0.000 1.144 102 P CA 0.891 63.941 63.100 -0.083 0.000 0.761 102 P CB 0.369 31.887 31.700 -0.303 0.000 0.734 103 R N 2.784 123.237 120.500 -0.079 0.000 2.515 103 R HA 0.438 4.778 4.340 -0.000 0.000 0.278 103 R C -0.508 175.696 176.300 -0.160 0.000 1.107 103 R CA -0.731 55.266 56.100 -0.172 0.000 0.945 103 R CB 1.021 31.169 30.300 -0.253 0.000 1.219 103 R HN 0.358 nan 8.270 nan 0.000 0.434 104 I N -1.014 119.383 120.570 -0.288 0.000 2.822 104 I HA 0.684 4.854 4.170 -0.000 0.000 0.312 104 I C -0.465 175.554 176.117 -0.163 0.000 1.011 104 I CA -0.706 60.450 61.300 -0.240 0.000 1.105 104 I CB 1.591 39.323 38.000 -0.447 0.000 1.291 104 I HN 0.626 nan 8.210 nan 0.000 0.474 105 E N 1.932 122.086 120.200 -0.076 0.000 2.363 105 E HA 0.731 5.081 4.350 -0.000 0.000 0.281 105 E C -1.714 174.890 176.600 0.006 0.000 0.953 105 E CA -1.258 55.124 56.400 -0.030 0.000 0.778 105 E CB 1.498 31.188 29.700 -0.017 0.000 1.220 105 E HN 0.914 nan 8.360 nan 0.000 0.431 106 A N 2.743 125.577 122.820 0.023 0.000 2.366 106 A HA 0.475 4.795 4.320 -0.000 0.000 0.272 106 A C -0.343 177.261 177.584 0.034 0.000 1.135 106 A CA -0.102 51.957 52.037 0.036 0.000 0.804 106 A CB 0.404 19.433 19.000 0.049 0.000 1.064 106 A HN 0.656 nan 8.150 nan 0.000 0.499 107 E N 1.059 121.279 120.200 0.034 0.000 2.445 107 E HA 0.556 4.905 4.350 -0.000 0.000 0.273 107 E C -1.349 175.267 176.600 0.027 0.000 0.961 107 E CA -0.739 55.679 56.400 0.029 0.000 0.807 107 E CB 1.994 31.709 29.700 0.026 0.000 1.362 107 E HN 0.593 nan 8.360 nan 0.000 0.453 108 I N 1.450 122.032 120.570 0.021 0.000 2.378 108 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 108 I C -0.488 175.638 176.117 0.016 0.000 0.992 108 I CA -0.541 60.772 61.300 0.021 0.000 1.154 108 I CB 1.522 39.531 38.000 0.016 0.000 1.315 108 I HN 0.470 nan 8.210 nan 0.000 0.448 109 A N 7.804 130.637 122.820 0.021 0.000 2.312 109 A HA 0.885 5.205 4.320 -0.000 0.000 0.328 109 A C -0.818 176.785 177.584 0.033 0.000 1.158 109 A CA -0.486 51.557 52.037 0.010 0.000 0.821 109 A CB 0.955 19.960 19.000 0.008 0.000 1.170 109 A HN 0.692 nan 8.150 nan 0.000 0.490 110 L N 2.002 123.238 121.223 0.022 0.000 2.386 110 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 110 L C -0.931 175.971 176.870 0.054 0.000 0.993 110 L CA -0.952 53.913 54.840 0.042 0.000 0.819 110 L CB 2.084 44.147 42.059 0.006 0.000 1.294 110 L HN 0.419 nan 8.230 nan 0.000 0.414 111 V N 3.911 123.889 119.914 0.106 0.000 2.435 111 V HA 0.411 4.531 4.120 -0.000 0.000 0.290 111 V C 0.194 176.333 176.094 0.074 0.000 1.030 111 V CA -0.526 61.844 62.300 0.117 0.000 0.881 111 V CB 1.973 33.934 31.823 0.230 0.000 0.983 111 V HN 0.507 nan 8.190 nan 0.000 0.445 112 L N 3.706 124.954 121.223 0.041 0.000 2.350 112 L HA 0.384 4.724 4.340 -0.000 0.000 0.275 112 L C 1.365 178.236 176.870 0.002 0.000 1.099 112 L CA -0.018 54.827 54.840 0.009 0.000 0.808 112 L CB 0.659 42.714 42.059 -0.007 0.000 1.149 112 L HN 0.679 nan 8.230 nan 0.000 0.442 113 N N 0.966 119.653 118.700 -0.021 0.000 2.109 113 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 113 N C 0.277 175.773 175.510 -0.023 0.000 1.034 113 N CA 0.776 53.806 53.050 -0.033 0.000 0.846 113 N CB 0.313 38.773 38.487 -0.045 0.000 1.010 113 N HN 0.527 nan 8.380 nan 0.000 0.425 114 R N 0.212 120.698 120.500 -0.023 0.000 2.844 114 R HA 0.284 4.624 4.340 -0.000 0.000 0.264 114 R C -1.819 174.466 176.300 -0.024 0.000 1.077 114 R CA -0.645 55.442 56.100 -0.021 0.000 0.953 114 R CB -0.048 30.238 30.300 -0.023 0.000 1.272 114 R HN -0.221 nan 8.270 nan 0.000 0.447 115 D N 0.983 121.368 120.400 -0.025 0.000 2.362 115 D HA 0.325 4.965 4.640 -0.000 0.000 0.242 115 D C -0.111 176.166 176.300 -0.038 0.000 1.132 115 D CA 0.034 54.016 54.000 -0.031 0.000 0.907 115 D CB 0.849 41.632 40.800 -0.028 0.000 1.195 115 D HN 0.292 nan 8.370 nan 0.000 0.429 116 L N 2.446 123.640 121.223 -0.048 0.000 2.433 116 L HA 0.241 4.581 4.340 -0.000 0.000 0.256 116 L C -1.929 174.903 176.870 -0.064 0.000 1.063 116 L CA -1.424 53.383 54.840 -0.055 0.000 0.922 116 L CB 1.883 43.905 42.059 -0.062 0.000 1.238 116 L HN 0.126 nan 8.230 nan 0.000 0.466 117 P HA 0.065 nan 4.420 nan 0.000 0.245 117 P C 0.668 177.930 177.300 -0.062 0.000 1.203 117 P CA 0.094 63.158 63.100 -0.059 0.000 0.792 117 P CB 0.464 32.137 31.700 -0.046 0.000 0.997 118 A N 0.724 123.510 122.820 -0.057 0.000 2.520 118 A HA 0.218 4.538 4.320 -0.000 0.000 0.245 118 A C 1.419 178.960 177.584 -0.071 0.000 1.072 118 A CA 0.526 52.530 52.037 -0.054 0.000 0.761 118 A CB -0.322 18.652 19.000 -0.042 0.000 1.004 118 A HN 0.265 nan 8.150 nan 0.000 0.499 119 T N -0.994 113.518 114.554 -0.071 0.000 3.113 119 T HA 0.036 4.386 4.350 -0.000 0.000 0.256 119 T C 0.234 174.887 174.700 -0.079 0.000 1.131 119 T CA 0.917 62.963 62.100 -0.089 0.000 1.074 119 T CB -0.196 68.624 68.868 -0.081 0.000 0.944 119 T HN 0.722 nan 8.240 nan 0.000 0.516 120 D N 0.664 121.031 120.400 -0.055 0.000 2.720 120 D HA 0.193 4.833 4.640 -0.000 0.000 0.285 120 D C 0.219 176.506 176.300 -0.022 0.000 1.359 120 D CA -0.812 53.167 54.000 -0.036 0.000 0.818 120 D CB -0.942 39.844 40.800 -0.023 0.000 1.108 120 D HN 0.427 nan 8.370 nan 0.000 0.474 121 I N 1.647 122.197 120.570 -0.032 0.000 3.017 121 I HA -0.069 4.101 4.170 -0.000 0.000 0.310 121 I C 1.261 177.384 176.117 0.010 0.000 1.220 121 I CA 0.600 61.888 61.300 -0.019 0.000 1.450 121 I CB 0.183 38.160 38.000 -0.037 0.000 1.317 121 I HN 0.119 nan 8.210 nan 0.000 0.570 122 T N 1.990 116.561 114.554 0.028 0.000 2.923 122 T HA 0.272 4.622 4.350 -0.000 0.000 0.281 122 T C 0.663 175.430 174.700 0.111 0.000 0.995 122 T CA -0.560 61.585 62.100 0.076 0.000 0.985 122 T CB 1.326 70.240 68.868 0.077 0.000 1.114 122 T HN 0.490 nan 8.240 nan 0.000 0.548 123 F N 1.656 121.605 119.950 -0.000 0.000 2.134 123 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 123 F C 2.355 178.187 175.800 0.054 0.000 1.097 123 F CA 2.355 60.350 58.000 -0.007 0.000 1.264 123 F CB -0.256 38.729 39.000 -0.025 0.000 1.001 123 F HN 0.811 nan 8.300 nan 0.000 0.479 124 D N -0.288 120.268 120.400 0.261 0.000 2.097 124 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 124 D C 1.725 178.073 176.300 0.080 0.000 0.984 124 D CA 1.603 55.711 54.000 0.180 0.000 0.826 124 D CB -0.947 39.934 40.800 0.136 0.000 0.973 124 D HN 0.451 nan 8.370 nan 0.000 0.460 125 E N 0.502 120.730 120.200 0.046 0.000 2.085 125 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 125 E C 2.374 178.967 176.600 -0.013 0.000 0.994 125 E CA 0.631 57.038 56.400 0.012 0.000 0.801 125 E CB -0.171 29.532 29.700 0.005 0.000 0.743 125 E HN 0.232 nan 8.360 nan 0.000 0.453 126 L N -0.098 121.094 121.223 -0.052 0.000 2.141 126 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 126 L C 2.229 179.039 176.870 -0.100 0.000 1.094 126 L CA 1.015 55.797 54.840 -0.098 0.000 0.763 126 L CB -0.130 41.836 42.059 -0.156 0.000 0.908 126 L HN 0.104 nan 8.230 nan 0.000 0.437 127 Y N 0.497 120.654 120.300 -0.239 0.000 2.224 127 Y HA -0.280 4.270 4.550 -0.000 0.000 0.289 127 Y C 2.382 178.205 175.900 -0.129 0.000 1.146 127 Y CA 1.848 59.812 58.100 -0.226 0.000 1.182 127 Y CB -0.540 37.778 38.460 -0.237 0.000 0.983 127 Y HN 0.390 nan 8.280 nan 0.000 0.524 128 N N -0.669 118.090 118.700 0.097 0.000 2.550 128 N HA -0.034 4.706 4.740 -0.000 0.000 0.186 128 N C 1.103 176.611 175.510 -0.003 0.000 1.110 128 N CA 0.469 53.533 53.050 0.023 0.000 0.912 128 N CB -0.040 38.445 38.487 -0.003 0.000 0.968 128 N HN 0.280 nan 8.380 nan 0.000 0.448 129 A N 0.183 122.998 122.820 -0.008 0.000 2.430 129 A HA 0.284 4.604 4.320 -0.000 0.000 0.243 129 A C 0.386 177.951 177.584 -0.032 0.000 1.254 129 A CA -0.384 51.636 52.037 -0.028 0.000 0.914 129 A CB 0.179 19.157 19.000 -0.035 0.000 0.998 129 A HN 0.162 nan 8.150 nan 0.000 0.515 130 I N 0.572 121.130 120.570 -0.020 0.000 2.337 130 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 130 I C 1.298 177.375 176.117 -0.067 0.000 1.046 130 I CA -0.148 61.138 61.300 -0.022 0.000 1.324 130 I CB 1.533 39.536 38.000 0.004 0.000 1.409 130 I HN 0.332 nan 8.210 nan 0.000 0.494 131 E N 6.030 126.178 120.200 -0.087 0.000 2.057 131 E HA 0.044 4.394 4.350 -0.000 0.000 0.190 131 E C -0.735 175.611 176.600 -0.423 0.000 0.969 131 E CA 1.181 57.430 56.400 -0.253 0.000 0.812 131 E CB 0.315 29.923 29.700 -0.153 0.000 0.777 131 E HN 0.503 nan 8.360 nan 0.000 0.455 132 W N -1.026 120.284 121.300 0.016 0.000 3.031 132 W HA 0.550 5.210 4.660 -0.000 0.000 0.337 132 W C -1.413 175.115 176.519 0.016 0.000 1.187 132 W CA -1.184 56.173 57.345 0.020 0.000 1.166 132 W CB 1.857 31.329 29.460 0.019 0.000 1.437 132 W HN -0.194 nan 8.180 nan 0.000 0.551 133 V N 5.404 125.523 119.914 0.343 0.000 2.577 133 V HA 0.810 4.930 4.120 -0.000 0.000 0.303 133 V C -1.189 175.003 176.094 0.163 0.000 1.042 133 V CA -0.725 61.687 62.300 0.187 0.000 0.872 133 V CB 1.004 32.906 31.823 0.132 0.000 0.998 133 V HN 0.555 nan 8.190 nan 0.000 0.423 134 L N 4.125 125.409 121.223 0.101 0.000 2.409 134 L HA 0.844 5.184 4.340 -0.000 0.000 0.255 134 L C -2.904 173.992 176.870 0.044 0.000 1.027 134 L CA -2.088 52.788 54.840 0.061 0.000 0.834 134 L CB 2.334 44.407 42.059 0.024 0.000 1.426 134 L HN 0.382 nan 8.230 nan 0.000 0.411 135 P HA 0.456 nan 4.420 nan 0.000 0.278 135 P C -1.110 176.211 177.300 0.035 0.000 1.238 135 P CA -0.016 63.100 63.100 0.027 0.000 0.794 135 P CB 1.894 33.600 31.700 0.010 0.000 0.955 136 A N 2.874 125.719 122.820 0.043 0.000 2.609 136 A HA 0.731 5.051 4.320 -0.000 0.000 0.291 136 A C -1.558 176.067 177.584 0.068 0.000 1.096 136 A CA -0.729 51.349 52.037 0.069 0.000 0.684 136 A CB 1.151 20.200 19.000 0.082 0.000 1.282 136 A HN 0.445 nan 8.150 nan 0.000 0.412 137 L N 1.002 122.281 121.223 0.094 0.000 2.356 137 L HA 0.521 4.861 4.340 -0.000 0.000 0.277 137 L C -0.098 176.844 176.870 0.120 0.000 0.996 137 L CA -0.229 54.659 54.840 0.079 0.000 0.822 137 L CB 1.990 44.088 42.059 0.064 0.000 1.256 137 L HN 0.838 nan 8.230 nan 0.000 0.413 138 E N 2.660 122.918 120.200 0.097 0.000 2.134 138 E HA 0.347 4.697 4.350 -0.000 0.000 0.278 138 E C -1.203 175.462 176.600 0.108 0.000 0.959 138 E CA -0.640 55.842 56.400 0.136 0.000 0.783 138 E CB 1.824 31.585 29.700 0.102 0.000 1.095 138 E HN 0.310 nan 8.360 nan 0.000 0.399 139 V N 6.357 126.361 119.914 0.150 0.000 2.258 139 V HA 0.089 4.209 4.120 -0.000 0.000 0.258 139 V C 0.419 176.601 176.094 0.146 0.000 1.121 139 V CA -0.623 61.758 62.300 0.135 0.000 0.942 139 V CB 0.135 32.085 31.823 0.210 0.000 1.170 139 V HN 0.477 nan 8.190 nan 0.000 0.487 140 V N 2.412 122.414 119.914 0.147 0.000 2.881 140 V HA 0.963 5.083 4.120 -0.000 0.000 0.303 140 V C 0.643 176.905 176.094 0.280 0.000 1.070 140 V CA 0.268 62.698 62.300 0.216 0.000 1.074 140 V CB 1.125 33.127 31.823 0.298 0.000 1.012 140 V HN 0.703 nan 8.190 nan 0.000 0.482 141 G N 1.443 110.346 108.800 0.173 0.000 2.798 141 G HA2 0.652 4.612 3.960 -0.000 0.000 0.286 141 G HA3 0.652 4.612 3.960 -0.000 0.000 0.286 141 G C -1.077 173.603 174.900 -0.367 0.000 1.389 141 G CA -0.335 44.801 45.100 0.060 0.000 0.894 141 G HN 1.248 nan 8.290 nan 0.000 0.488 142 S N -1.386 113.984 115.700 -0.550 0.000 2.668 142 S HA 0.460 4.930 4.470 -0.000 0.000 0.277 142 S C 0.309 174.626 174.600 -0.472 0.000 1.170 142 S CA -0.627 57.066 58.200 -0.846 0.000 0.994 142 S CB 1.576 63.657 63.200 -1.864 0.000 1.051 142 S HN 0.429 nan 8.310 nan 0.000 0.484 143 R N 2.346 122.641 120.500 -0.342 0.000 2.310 143 R HA 0.332 4.672 4.340 -0.000 0.000 0.202 143 R C 0.625 176.801 176.300 -0.206 0.000 0.933 143 R CA 0.261 56.229 56.100 -0.221 0.000 1.054 143 R CB -0.417 29.783 30.300 -0.167 0.000 0.985 143 R HN 0.758 nan 8.270 nan 0.000 0.489 144 I N -2.315 118.094 120.570 -0.268 0.000 2.392 144 I HA 0.317 4.487 4.170 -0.000 0.000 0.295 144 I C 0.682 176.697 176.117 -0.170 0.000 0.985 144 I CA -0.974 60.210 61.300 -0.192 0.000 1.221 144 I CB 1.708 39.601 38.000 -0.179 0.000 1.366 144 I HN -0.065 nan 8.210 nan 0.000 0.467 145 R N 3.268 123.713 120.500 -0.091 0.000 2.467 145 R HA -0.252 4.087 4.340 -0.000 0.000 0.188 145 R C 0.052 176.353 176.300 0.001 0.000 0.993 145 R CA 2.625 58.701 56.100 -0.039 0.000 0.511 145 R CB -0.704 29.587 30.300 -0.016 0.000 0.776 145 R HN 0.782 nan 8.270 nan 0.000 0.297 146 D N -1.843 118.588 120.400 0.051 0.000 2.892 146 D HA 0.090 4.730 4.640 -0.000 0.000 0.291 146 D C -0.823 175.650 176.300 0.288 0.000 1.341 146 D CA -0.159 53.933 54.000 0.154 0.000 0.844 146 D CB 0.051 40.917 40.800 0.111 0.000 1.093 146 D HN 0.376 nan 8.370 nan 0.000 0.480 147 W N 1.960 123.246 121.300 -0.024 0.000 5.432 147 W HA -0.230 4.430 4.660 -0.000 0.000 0.413 147 W C 0.542 177.048 176.519 -0.022 0.000 1.618 147 W CA -0.019 57.310 57.345 -0.027 0.000 0.942 147 W CB -2.604 26.840 29.460 -0.026 0.000 2.830 147 W HN 0.068 nan 8.180 nan 0.000 1.362 148 S N 0.881 116.632 115.700 0.084 0.000 2.560 148 S HA 0.238 4.708 4.470 -0.000 0.000 0.323 148 S C 0.720 175.362 174.600 0.070 0.000 1.191 148 S CA -0.707 57.530 58.200 0.062 0.000 1.231 148 S CB 0.097 63.306 63.200 0.014 0.000 1.224 148 S HN 0.231 nan 8.310 nan 0.000 0.545 149 I N 3.433 124.068 120.570 0.109 0.000 3.376 149 I HA 0.020 4.190 4.170 -0.000 0.000 0.308 149 I C 0.384 176.549 176.117 0.080 0.000 1.159 149 I CA 1.155 62.521 61.300 0.110 0.000 1.914 149 I CB -1.947 36.109 38.000 0.093 0.000 1.634 149 I HN 0.673 nan 8.210 nan 0.000 0.913 150 Q N 3.024 122.863 119.800 0.066 0.000 2.281 150 Q HA 0.201 4.541 4.340 -0.000 0.000 0.263 150 Q C 0.283 176.328 176.000 0.075 0.000 0.989 150 Q CA -0.698 55.150 55.803 0.076 0.000 0.852 150 Q CB 1.759 30.528 28.738 0.052 0.000 1.337 150 Q HN 0.388 nan 8.270 nan 0.000 0.418 151 F N 2.872 122.811 119.950 -0.017 0.000 2.039 151 F HA -0.357 4.170 4.527 -0.000 0.000 0.296 151 F C 1.733 177.485 175.800 -0.079 0.000 1.119 151 F CA 2.603 60.581 58.000 -0.037 0.000 1.211 151 F CB -0.245 38.745 39.000 -0.015 0.000 0.956 151 F HN 0.461 nan 8.300 nan 0.000 0.496 152 V N 0.845 120.772 119.914 0.022 0.000 2.317 152 V HA -0.389 3.731 4.120 -0.000 0.000 0.251 152 V C 2.199 178.160 176.094 -0.222 0.000 1.065 152 V CA 2.329 64.559 62.300 -0.116 0.000 1.049 152 V CB -0.800 31.032 31.823 0.014 0.000 0.651 152 V HN 0.433 nan 8.190 nan 0.000 0.450 153 D N -0.125 120.183 120.400 -0.152 0.000 2.084 153 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 153 D C 2.201 178.359 176.300 -0.237 0.000 0.990 153 D CA 2.148 56.050 54.000 -0.164 0.000 0.826 153 D CB -0.605 40.128 40.800 -0.112 0.000 0.971 153 D HN 0.489 nan 8.370 nan 0.000 0.453 154 T N 1.554 115.953 114.554 -0.258 0.000 2.652 154 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 154 T C 2.407 176.874 174.700 -0.389 0.000 1.039 154 T CA 1.131 63.060 62.100 -0.285 0.000 1.153 154 T CB -0.733 67.996 68.868 -0.230 0.000 0.863 154 T HN -0.040 nan 8.240 nan 0.000 0.428 155 V N 2.182 121.732 119.914 -0.607 0.000 2.250 155 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 155 V C 3.023 178.794 176.094 -0.539 0.000 1.060 155 V CA 1.948 63.780 62.300 -0.780 0.000 1.030 155 V CB -1.459 29.616 31.823 -1.246 0.000 0.643 155 V HN 0.609 nan 8.190 nan 0.000 0.445 156 A N -0.293 122.280 122.820 -0.412 0.000 1.917 156 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 156 A C 1.849 179.309 177.584 -0.206 0.000 1.182 156 A CA 2.185 54.068 52.037 -0.257 0.000 0.633 156 A CB -0.681 18.204 19.000 -0.191 0.000 0.819 156 A HN 0.556 nan 8.150 nan 0.000 0.448 157 D N -0.533 119.734 120.400 -0.222 0.000 2.504 157 D HA 0.029 4.669 4.640 -0.000 0.000 0.243 157 D C 0.288 176.490 176.300 -0.162 0.000 1.203 157 D CA 0.093 53.982 54.000 -0.185 0.000 0.847 157 D CB -1.176 39.493 40.800 -0.218 0.000 0.973 157 D HN 0.350 nan 8.370 nan 0.000 0.490 158 N N 0.686 119.288 118.700 -0.164 0.000 2.714 158 N HA -0.316 4.424 4.740 -0.000 0.000 0.253 158 N C 0.309 175.747 175.510 -0.119 0.000 1.024 158 N CA 1.001 53.980 53.050 -0.119 0.000 0.726 158 N CB -1.403 37.075 38.487 -0.015 0.000 0.908 158 N HN 0.283 nan 8.380 nan 0.000 0.542 159 A N 0.004 122.706 122.820 -0.197 0.000 2.790 159 A HA -0.205 4.114 4.320 -0.000 0.000 0.277 159 A C 1.273 178.812 177.584 -0.075 0.000 1.435 159 A CA 2.159 54.113 52.037 -0.138 0.000 0.877 159 A CB -2.467 16.500 19.000 -0.055 0.000 1.007 159 A HN 2.390 nan 8.150 nan 0.000 0.613 160 S N -3.959 111.667 115.700 -0.124 0.000 3.477 160 S HA -0.129 4.341 4.470 -0.000 0.000 0.371 160 S C 0.788 175.369 174.600 -0.032 0.000 0.965 160 S CA 1.328 59.441 58.200 -0.145 0.000 1.239 160 S CB -3.092 59.941 63.200 -0.279 0.000 0.918 160 S HN 2.269 nan 8.310 nan 0.000 0.498 161 C N -0.748 118.561 119.300 0.014 0.000 2.349 161 C HA 1.011 5.471 4.460 -0.000 0.000 0.361 161 C C 1.738 176.782 174.990 0.091 0.000 1.189 161 C CA -0.140 58.929 59.018 0.084 0.000 2.155 161 C CB 1.171 28.976 27.740 0.109 0.000 2.336 161 C HN 0.793 nan 8.230 nan 0.000 0.540 162 G N 0.206 109.086 108.800 0.133 0.000 2.535 162 G HA2 0.557 4.517 3.960 -0.000 0.000 0.200 162 G HA3 0.557 4.517 3.960 -0.000 0.000 0.200 162 G C 0.148 175.158 174.900 0.184 0.000 1.388 162 G CA 0.758 45.934 45.100 0.128 0.000 0.720 162 G HN 1.659 nan 8.290 nan 0.000 0.598 163 V N -2.373 117.668 119.914 0.212 0.000 3.182 163 V HA 0.895 5.015 4.120 -0.000 0.000 0.308 163 V C -1.195 175.081 176.094 0.303 0.000 1.240 163 V CA -1.396 61.048 62.300 0.242 0.000 1.063 163 V CB 1.310 33.292 31.823 0.265 0.000 1.076 163 V HN 1.059 nan 8.190 nan 0.000 0.446 164 Y N -0.443 119.970 120.300 0.189 0.000 2.597 164 Y HA 0.898 5.448 4.550 -0.000 0.000 0.340 164 Y C -1.174 174.817 175.900 0.151 0.000 1.097 164 Y CA -1.221 56.958 58.100 0.131 0.000 1.037 164 Y CB 1.685 40.202 38.460 0.095 0.000 1.305 164 Y HN 0.924 nan 8.280 nan 0.000 0.463 165 V N 4.079 124.142 119.914 0.248 0.000 2.656 165 V HA 0.688 4.808 4.120 -0.000 0.000 0.307 165 V C -1.377 174.823 176.094 0.177 0.000 1.051 165 V CA -0.996 61.394 62.300 0.149 0.000 0.893 165 V CB 1.607 33.464 31.823 0.058 0.000 0.999 165 V HN 0.834 nan 8.190 nan 0.000 0.426 166 I N 6.458 127.110 120.570 0.137 0.000 2.378 166 I HA 0.777 4.947 4.170 -0.000 0.000 0.291 166 I C 0.710 176.851 176.117 0.040 0.000 0.992 166 I CA 0.121 61.483 61.300 0.105 0.000 1.154 166 I CB 1.686 39.758 38.000 0.120 0.000 1.315 166 I HN 0.865 nan 8.210 nan 0.000 0.448 167 G N 3.116 111.927 108.800 0.019 0.000 3.265 167 G HA2 0.637 4.597 3.960 -0.000 0.000 0.171 167 G HA3 0.637 4.597 3.960 -0.000 0.000 0.171 167 G C 0.108 174.994 174.900 -0.024 0.000 1.110 167 G CA -0.201 44.894 45.100 -0.010 0.000 0.855 167 G HN 0.907 nan 8.290 nan 0.000 0.658 168 G N -0.029 108.753 108.800 -0.030 0.000 2.894 168 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.562 168 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.562 168 G C -2.622 172.260 174.900 -0.030 0.000 1.424 168 G CA 0.140 45.224 45.100 -0.026 0.000 0.958 168 G HN 0.600 nan 8.290 nan 0.000 0.555 169 P HA 0.508 nan 4.420 nan 0.000 0.279 169 P C -0.005 177.271 177.300 -0.039 0.000 1.239 169 P CA 0.453 63.534 63.100 -0.031 0.000 0.789 169 P CB 1.200 32.902 31.700 0.002 0.000 0.933 170 A N 3.480 126.218 122.820 -0.137 0.000 2.491 170 A HA 0.194 4.514 4.320 -0.000 0.000 0.261 170 A C 0.119 177.760 177.584 0.096 0.000 1.101 170 A CA 0.146 52.068 52.037 -0.191 0.000 0.772 170 A CB -0.370 18.154 19.000 -0.792 0.000 1.043 170 A HN 0.395 nan 8.150 nan 0.000 0.501 171 Q N 1.557 121.524 119.800 0.278 0.000 2.257 171 Q HA 0.425 4.765 4.340 -0.000 0.000 0.262 171 Q C -0.390 175.870 176.000 0.434 0.000 0.997 171 Q CA -0.713 55.286 55.803 0.327 0.000 0.873 171 Q CB 1.465 30.315 28.738 0.187 0.000 1.312 171 Q HN 0.686 nan 8.270 nan 0.000 0.450 172 R N 1.976 122.631 120.500 0.258 0.000 2.404 172 R HA 0.255 4.595 4.340 -0.000 0.000 0.291 172 R C -1.457 174.888 176.300 0.076 0.000 1.025 172 R CA -1.848 54.286 56.100 0.056 0.000 0.991 172 R CB 0.309 30.585 30.300 -0.041 0.000 1.053 172 R HN 0.404 nan 8.270 nan 0.000 0.479 173 P HA -0.122 nan 4.420 nan 0.000 0.218 173 P C 0.076 177.453 177.300 0.128 0.000 1.148 173 P CA 0.825 64.006 63.100 0.134 0.000 0.822 173 P CB 0.128 31.930 31.700 0.169 0.000 0.784 174 A N 0.434 123.281 122.820 0.044 0.000 2.540 174 A HA 0.338 4.658 4.320 -0.000 0.000 0.264 174 A C 1.606 179.212 177.584 0.035 0.000 1.080 174 A CA 0.746 52.789 52.037 0.010 0.000 0.776 174 A CB -1.569 17.418 19.000 -0.021 0.000 1.011 174 A HN 0.429 nan 8.150 nan 0.000 0.514 175 G N 1.530 110.351 108.800 0.036 0.000 2.184 175 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 175 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 175 G C 0.271 175.220 174.900 0.082 0.000 0.975 175 G CA 0.417 45.548 45.100 0.050 0.000 0.642 175 G HN 0.922 nan 8.290 nan 0.000 0.536 176 L N 1.307 122.596 121.223 0.111 0.000 2.319 176 L HA 0.415 4.755 4.340 -0.000 0.000 0.280 176 L C -0.109 176.845 176.870 0.140 0.000 1.099 176 L CA -0.575 54.335 54.840 0.117 0.000 0.828 176 L CB 0.902 43.035 42.059 0.124 0.000 1.150 176 L HN 0.183 nan 8.230 nan 0.000 0.442 177 D N 4.331 124.795 120.400 0.107 0.000 2.316 177 D HA 0.193 4.833 4.640 -0.000 0.000 0.245 177 D C 0.530 176.865 176.300 0.060 0.000 1.171 177 D CA -0.017 54.044 54.000 0.102 0.000 0.856 177 D CB 1.080 41.924 40.800 0.073 0.000 1.090 177 D HN 0.413 nan 8.370 nan 0.000 0.476 178 L N 3.436 124.679 121.223 0.034 0.000 2.664 178 L HA 0.221 4.561 4.340 -0.000 0.000 0.233 178 L C 2.044 178.751 176.870 -0.272 0.000 1.113 178 L CA -0.084 54.701 54.840 -0.092 0.000 0.896 178 L CB 0.182 42.194 42.059 -0.077 0.000 1.163 178 L HN 0.364 nan 8.230 nan 0.000 0.497 179 K N 0.820 121.082 120.400 -0.231 0.000 2.121 179 K HA 0.042 4.362 4.320 -0.000 0.000 0.203 179 K C 1.170 177.723 176.600 -0.078 0.000 1.041 179 K CA 0.872 57.026 56.287 -0.222 0.000 0.969 179 K CB 0.310 32.753 32.500 -0.095 0.000 0.799 179 K HN 0.164 nan 8.250 nan 0.000 0.456 180 N N 0.484 119.170 118.700 -0.024 0.000 2.336 180 N HA 0.056 4.796 4.740 -0.000 0.000 0.189 180 N C -0.372 175.141 175.510 0.006 0.000 1.113 180 N CA -0.061 52.989 53.050 -0.001 0.000 0.858 180 N CB 0.103 38.600 38.487 0.016 0.000 0.970 180 N HN 0.296 nan 8.380 nan 0.000 0.471 181 C N 0.643 119.944 119.300 0.001 0.000 2.634 181 C HA 0.622 5.082 4.460 -0.000 0.000 0.418 181 C C 1.127 176.129 174.990 0.019 0.000 1.373 181 C CA -2.005 57.022 59.018 0.016 0.000 1.756 181 C CB -1.010 26.741 27.740 0.018 0.000 2.589 181 C HN 0.314 nan 8.230 nan 0.000 0.602 182 A N 6.110 128.948 122.820 0.029 0.000 2.316 182 A HA 0.686 5.006 4.320 -0.000 0.000 0.284 182 A C -0.028 177.585 177.584 0.048 0.000 1.115 182 A CA -0.384 51.673 52.037 0.033 0.000 0.812 182 A CB 0.561 19.579 19.000 0.030 0.000 1.064 182 A HN 1.042 nan 8.150 nan 0.000 0.489 183 M N 2.393 122.023 119.600 0.050 0.000 2.311 183 M HA 0.444 4.924 4.480 -0.000 0.000 0.325 183 M C -1.549 174.795 176.300 0.073 0.000 1.061 183 M CA -0.392 54.948 55.300 0.067 0.000 0.957 183 M CB 1.426 34.059 32.600 0.055 0.000 1.646 183 M HN 0.553 nan 8.290 nan 0.000 0.434 184 K N 6.108 126.572 120.400 0.107 0.000 2.578 184 K HA 0.463 4.783 4.320 -0.000 0.000 0.250 184 K C -1.310 175.384 176.600 0.156 0.000 0.955 184 K CA -0.324 56.026 56.287 0.105 0.000 0.825 184 K CB 2.554 35.100 32.500 0.077 0.000 1.151 184 K HN 0.919 nan 8.250 nan 0.000 0.432 185 M N 2.127 121.808 119.600 0.135 0.000 2.383 185 M HA 0.354 4.833 4.480 -0.000 0.000 0.325 185 M C -0.585 175.814 176.300 0.166 0.000 1.092 185 M CA -0.238 55.165 55.300 0.171 0.000 0.961 185 M CB 1.768 34.467 32.600 0.165 0.000 1.672 185 M HN 0.703 nan 8.290 nan 0.000 0.438 186 T N 1.467 116.125 114.554 0.173 0.000 2.924 186 T HA 0.617 4.967 4.350 -0.000 0.000 0.291 186 T C -0.946 173.755 174.700 0.003 0.000 1.045 186 T CA -1.015 61.139 62.100 0.089 0.000 1.015 186 T CB 1.841 70.746 68.868 0.061 0.000 1.103 186 T HN 0.852 nan 8.240 nan 0.000 0.496 187 R N 1.624 122.029 120.500 -0.159 0.000 2.435 187 R HA 0.348 4.688 4.340 -0.000 0.000 0.308 187 R C -0.527 175.600 176.300 -0.288 0.000 0.975 187 R CA -0.417 55.385 56.100 -0.497 0.000 0.867 187 R CB 0.182 30.079 30.300 -0.671 0.000 1.171 187 R HN 0.847 nan 8.270 nan 0.000 0.470 188 N N 4.381 122.936 118.700 -0.242 0.000 2.740 188 N HA -0.230 4.510 4.740 -0.000 0.000 0.248 188 N C -0.809 174.651 175.510 -0.084 0.000 1.062 188 N CA 1.234 54.201 53.050 -0.137 0.000 0.704 188 N CB -0.956 37.448 38.487 -0.139 0.000 0.968 188 N HN 0.953 nan 8.380 nan 0.000 0.547 189 N N -2.143 116.522 118.700 -0.058 0.000 2.863 189 N HA -0.230 4.510 4.740 -0.000 0.000 0.245 189 N C -0.191 175.304 175.510 -0.026 0.000 1.001 189 N CA 1.861 54.896 53.050 -0.025 0.000 0.901 189 N CB -1.018 37.458 38.487 -0.019 0.000 1.124 189 N HN 0.910 nan 8.380 nan 0.000 0.582 190 E N 0.705 120.879 120.200 -0.042 0.000 2.158 190 E HA 0.449 4.799 4.350 -0.000 0.000 0.271 190 E C -0.177 176.414 176.600 -0.015 0.000 0.911 190 E CA -0.865 55.517 56.400 -0.030 0.000 0.767 190 E CB 1.577 31.253 29.700 -0.040 0.000 1.120 190 E HN 0.207 nan 8.360 nan 0.000 0.405 191 E N 2.690 122.891 120.200 0.001 0.000 2.452 191 E HA -0.034 4.316 4.350 -0.000 0.000 0.261 191 E C 0.314 176.928 176.600 0.025 0.000 0.987 191 E CA 0.173 56.587 56.400 0.022 0.000 0.926 191 E CB 0.788 30.499 29.700 0.018 0.000 0.934 191 E HN 0.606 nan 8.360 nan 0.000 0.452 192 V N 0.454 120.399 119.914 0.053 0.000 3.382 192 V HA 0.374 4.494 4.120 -0.000 0.000 0.296 192 V C 0.070 176.202 176.094 0.063 0.000 1.529 192 V CA 0.108 62.443 62.300 0.059 0.000 1.048 192 V CB 0.389 32.268 31.823 0.094 0.000 0.878 192 V HN 0.445 nan 8.190 nan 0.000 0.442 193 S N -0.037 115.702 115.700 0.064 0.000 2.611 193 S HA 0.742 5.212 4.470 -0.000 0.000 0.270 193 S C -0.831 173.800 174.600 0.051 0.000 1.131 193 S CA 0.462 58.691 58.200 0.050 0.000 0.826 193 S CB 1.715 64.948 63.200 0.055 0.000 1.095 193 S HN 1.889 nan 8.310 nan 0.000 0.461 194 S N 1.108 116.830 115.700 0.038 0.000 2.683 194 S HA 0.986 5.456 4.470 -0.000 0.000 0.269 194 S C 0.035 174.655 174.600 0.033 0.000 1.165 194 S CA 0.112 58.335 58.200 0.039 0.000 0.840 194 S CB 0.549 63.769 63.200 0.033 0.000 1.169 194 S HN 2.406 nan 8.310 nan 0.000 0.490 195 G N 0.247 109.068 108.800 0.035 0.000 2.339 195 G HA2 0.512 4.472 3.960 -0.000 0.000 0.275 195 G HA3 0.512 4.472 3.960 -0.000 0.000 0.275 195 G C -1.643 173.276 174.900 0.032 0.000 1.323 195 G CA -0.147 44.974 45.100 0.034 0.000 0.927 195 G HN 1.440 nan 8.290 nan 0.000 0.486 196 R N -1.953 118.565 120.500 0.030 0.000 2.781 196 R HA 0.710 5.050 4.340 -0.000 0.000 0.268 196 R C 1.294 177.596 176.300 0.004 0.000 1.047 196 R CA -0.093 56.017 56.100 0.017 0.000 0.925 196 R CB 0.787 31.094 30.300 0.012 0.000 1.246 196 R HN 1.458 nan 8.270 nan 0.000 0.456 197 G N 0.291 109.079 108.800 -0.021 0.000 2.503 197 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.221 197 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.221 197 G C 1.301 176.164 174.900 -0.062 0.000 1.131 197 G CA 1.292 46.356 45.100 -0.060 0.000 0.756 197 G HN 0.723 nan 8.290 nan 0.000 0.572 198 S N 0.450 116.122 115.700 -0.047 0.000 2.442 198 S HA -0.060 4.410 4.470 -0.000 0.000 0.236 198 S C 1.858 176.450 174.600 -0.013 0.000 1.007 198 S CA 1.439 59.623 58.200 -0.026 0.000 0.965 198 S CB -0.146 63.046 63.200 -0.013 0.000 0.773 198 S HN 0.345 nan 8.310 nan 0.000 0.504 199 E N 0.383 120.591 120.200 0.013 0.000 2.338 199 E HA -0.002 4.348 4.350 -0.000 0.000 0.197 199 E C 0.413 177.040 176.600 0.044 0.000 1.007 199 E CA 0.222 56.656 56.400 0.056 0.000 0.849 199 E CB -0.462 29.298 29.700 0.101 0.000 0.774 199 E HN 0.574 nan 8.360 nan 0.000 0.506 200 C N 1.595 120.907 119.300 0.020 0.000 2.168 200 C HA 0.244 4.704 4.460 -0.000 0.000 0.333 200 C C 1.364 176.362 174.990 0.013 0.000 1.106 200 C CA -0.468 58.564 59.018 0.023 0.000 1.574 200 C CB -2.059 25.699 27.740 0.030 0.000 2.055 200 C HN 0.476 nan 8.230 nan 0.000 0.473 201 L N 5.210 126.415 121.223 -0.029 0.000 3.991 201 L HA -0.322 4.018 4.340 -0.000 0.000 0.437 201 L C 1.572 178.442 176.870 -0.001 0.000 1.138 201 L CA 1.027 55.846 54.840 -0.036 0.000 0.964 201 L CB -1.842 40.214 42.059 -0.005 0.000 1.867 201 L HN 1.178 nan 8.230 nan 0.000 1.028 202 G N -1.164 107.628 108.800 -0.015 0.000 2.336 202 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.233 202 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.233 202 G C 0.057 175.017 174.900 0.101 0.000 1.053 202 G CA 0.599 45.710 45.100 0.018 0.000 0.625 202 G HN 0.792 nan 8.290 nan 0.000 0.511 203 H N -0.486 118.606 119.070 0.037 0.000 3.151 203 H HA 0.446 5.002 4.556 -0.000 0.000 0.333 203 H C -2.277 173.102 175.328 0.085 0.000 1.093 203 H CA -0.714 55.385 56.048 0.085 0.000 1.342 203 H CB 1.854 31.712 29.762 0.161 0.000 1.983 203 H HN -0.051 nan 8.280 nan 0.000 0.503 204 P HA -0.209 nan 4.420 nan 0.000 0.216 204 P C 1.438 178.860 177.300 0.204 0.000 1.154 204 P CA 1.413 64.599 63.100 0.142 0.000 0.865 204 P CB 0.238 31.956 31.700 0.031 0.000 0.789 205 L N -1.321 120.108 121.223 0.345 0.000 2.265 205 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 205 L C 1.959 178.872 176.870 0.071 0.000 1.117 205 L CA 1.146 55.971 54.840 -0.025 0.000 0.782 205 L CB -0.863 40.824 42.059 -0.620 0.000 0.914 205 L HN 0.096 nan 8.230 nan 0.000 0.441 206 N N 0.532 119.379 118.700 0.245 0.000 2.188 206 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 206 N C 1.963 177.592 175.510 0.198 0.000 1.018 206 N CA 1.427 54.617 53.050 0.234 0.000 0.858 206 N CB -0.076 38.534 38.487 0.204 0.000 0.989 206 N HN 0.302 nan 8.380 nan 0.000 0.426 207 A N 1.217 124.132 122.820 0.159 0.000 1.902 207 A HA 0.010 4.329 4.320 -0.000 0.000 0.217 207 A C 2.404 180.119 177.584 0.218 0.000 1.181 207 A CA 1.888 54.024 52.037 0.164 0.000 0.623 207 A CB -0.791 18.269 19.000 0.100 0.000 0.818 207 A HN 0.309 nan 8.150 nan 0.000 0.443 208 A N -0.481 122.411 122.820 0.121 0.000 1.858 208 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 208 A C 2.234 179.857 177.584 0.066 0.000 1.190 208 A CA 1.908 53.983 52.037 0.064 0.000 0.617 208 A CB -1.128 17.855 19.000 -0.027 0.000 0.827 208 A HN 0.436 nan 8.150 nan 0.000 0.443 209 V N -2.043 117.913 119.914 0.070 0.000 2.332 209 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 209 V C 2.186 178.336 176.094 0.094 0.000 1.055 209 V CA 2.125 64.464 62.300 0.065 0.000 1.038 209 V CB -0.988 30.902 31.823 0.112 0.000 0.651 209 V HN 0.845 nan 8.190 nan 0.000 0.450 210 W N 0.253 121.559 121.300 0.010 0.000 2.355 210 W HA -0.214 4.446 4.660 -0.000 0.000 0.309 210 W C 2.231 178.741 176.519 -0.014 0.000 1.206 210 W CA 1.920 59.273 57.345 0.014 0.000 1.284 210 W CB -0.388 29.098 29.460 0.043 0.000 1.145 210 W HN 0.212 nan 8.180 nan 0.000 0.502 211 L N 1.669 123.027 121.223 0.224 0.000 2.012 211 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 211 L C 2.502 179.224 176.870 -0.247 0.000 1.073 211 L CA 2.919 57.746 54.840 -0.022 0.000 0.748 211 L CB -1.563 40.572 42.059 0.127 0.000 0.891 211 L HN 0.085 nan 8.230 nan 0.000 0.431 212 A N -0.404 122.330 122.820 -0.142 0.000 1.917 212 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 212 A C 2.425 179.880 177.584 -0.214 0.000 1.182 212 A CA 2.120 54.062 52.037 -0.158 0.000 0.633 212 A CB -0.587 18.354 19.000 -0.097 0.000 0.819 212 A HN 0.550 nan 8.150 nan 0.000 0.448 213 R N -0.941 119.411 120.500 -0.247 0.000 2.073 213 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 213 R C 2.241 178.323 176.300 -0.363 0.000 1.120 213 R CA 1.126 57.069 56.100 -0.263 0.000 0.967 213 R CB -0.257 29.898 30.300 -0.242 0.000 0.862 213 R HN 0.282 nan 8.270 nan 0.000 0.436 214 K N 0.581 120.638 120.400 -0.573 0.000 1.991 214 K HA -0.101 4.219 4.320 -0.000 0.000 0.212 214 K C 2.035 178.346 176.600 -0.482 0.000 1.049 214 K CA 1.468 57.373 56.287 -0.637 0.000 0.932 214 K CB -0.156 31.732 32.500 -1.020 0.000 0.717 214 K HN 0.111 nan 8.250 nan 0.000 0.441 215 M N 0.191 119.495 119.600 -0.494 0.000 2.202 215 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 215 M C 2.283 178.431 176.300 -0.254 0.000 1.063 215 M CA 1.383 56.443 55.300 -0.400 0.000 1.097 215 M CB -1.311 31.071 32.600 -0.363 0.000 1.382 215 M HN 0.096 nan 8.290 nan 0.000 0.413 216 A N 0.751 123.436 122.820 -0.225 0.000 1.858 216 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 216 A C 2.343 179.842 177.584 -0.143 0.000 1.190 216 A CA 2.439 54.381 52.037 -0.158 0.000 0.617 216 A CB -1.070 17.845 19.000 -0.142 0.000 0.827 216 A HN 0.607 nan 8.150 nan 0.000 0.443 217 S N -1.080 114.521 115.700 -0.164 0.000 2.547 217 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 217 S C 1.059 175.583 174.600 -0.127 0.000 0.980 217 S CA 1.150 59.269 58.200 -0.135 0.000 0.941 217 S CB -0.232 62.880 63.200 -0.146 0.000 0.763 217 S HN 0.198 nan 8.310 nan 0.000 0.532 218 L N 0.990 122.125 121.223 -0.147 0.000 2.640 218 L HA 0.461 4.801 4.340 -0.000 0.000 0.230 218 L C 1.730 178.547 176.870 -0.088 0.000 1.123 218 L CA 0.659 55.426 54.840 -0.121 0.000 0.900 218 L CB -0.456 41.518 42.059 -0.143 0.000 1.146 218 L HN 0.492 nan 8.230 nan 0.000 0.484 219 G N 0.014 108.764 108.800 -0.084 0.000 2.153 219 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 219 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 219 G C 0.409 175.281 174.900 -0.046 0.000 0.994 219 G CA 0.266 45.331 45.100 -0.057 0.000 0.698 219 G HN 0.464 nan 8.290 nan 0.000 0.521 220 E N 0.327 120.486 120.200 -0.068 0.000 3.898 220 E HA 0.239 4.589 4.350 -0.000 0.000 0.219 220 E C -2.750 173.792 176.600 -0.098 0.000 1.207 220 E CA -1.787 54.579 56.400 -0.057 0.000 1.240 220 E CB 1.460 31.142 29.700 -0.029 0.000 1.239 220 E HN 0.289 nan 8.360 nan 0.000 0.422 221 P HA -0.017 nan 4.420 nan 0.000 0.269 221 P C -0.092 177.156 177.300 -0.087 0.000 1.209 221 P CA -0.023 63.019 63.100 -0.098 0.000 0.776 221 P CB 0.708 32.363 31.700 -0.075 0.000 0.876 222 L N 3.038 124.203 121.223 -0.096 0.000 2.453 222 L HA 0.130 4.470 4.340 -0.000 0.000 0.272 222 L C 1.341 178.179 176.870 -0.053 0.000 1.182 222 L CA 0.038 54.832 54.840 -0.077 0.000 0.858 222 L CB 0.034 42.046 42.059 -0.079 0.000 1.120 222 L HN 0.306 nan 8.230 nan 0.000 0.474 223 R N 0.973 121.451 120.500 -0.038 0.000 2.596 223 R HA 0.295 4.634 4.340 -0.000 0.000 0.267 223 R C 0.027 176.317 176.300 -0.016 0.000 1.026 223 R CA -0.636 55.450 56.100 -0.024 0.000 1.087 223 R CB 1.266 31.557 30.300 -0.014 0.000 1.132 223 R HN 0.621 nan 8.270 nan 0.000 0.531 224 T N -1.294 113.254 114.554 -0.010 0.000 2.930 224 T HA 0.276 4.626 4.350 -0.000 0.000 0.306 224 T C 1.199 175.906 174.700 0.011 0.000 1.045 224 T CA 1.181 63.280 62.100 -0.003 0.000 1.134 224 T CB 0.373 69.239 68.868 -0.003 0.000 0.961 224 T HN 0.743 nan 8.240 nan 0.000 0.545 225 G N 3.609 112.423 108.800 0.023 0.000 2.241 225 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 225 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 225 G C -0.043 174.881 174.900 0.040 0.000 0.998 225 G CA 0.115 45.240 45.100 0.043 0.000 0.621 225 G HN 0.834 nan 8.290 nan 0.000 0.519 226 D N 0.810 121.222 120.400 0.019 0.000 2.378 226 D HA 0.449 5.089 4.640 -0.000 0.000 0.238 226 D C 1.199 177.506 176.300 0.011 0.000 1.180 226 D CA 0.331 54.335 54.000 0.008 0.000 0.895 226 D CB 0.541 41.331 40.800 -0.016 0.000 1.192 226 D HN 0.500 nan 8.370 nan 0.000 0.438 227 I N 0.883 121.451 120.570 -0.004 0.000 2.377 227 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 227 I C 0.008 176.089 176.117 -0.060 0.000 0.987 227 I CA -0.678 60.610 61.300 -0.021 0.000 1.185 227 I CB 1.196 39.175 38.000 -0.036 0.000 1.341 227 I HN 0.021 nan 8.210 nan 0.000 0.455 228 I N 6.735 127.276 120.570 -0.049 0.000 2.411 228 I HA 0.313 4.482 4.170 -0.000 0.000 0.284 228 I C -0.489 175.595 176.117 -0.054 0.000 1.012 228 I CA -0.442 60.829 61.300 -0.047 0.000 1.119 228 I CB 1.595 39.582 38.000 -0.022 0.000 1.261 228 I HN 0.385 nan 8.210 nan 0.000 0.448 229 L N 6.805 127.979 121.223 -0.082 0.000 2.268 229 L HA 0.271 4.611 4.340 -0.000 0.000 0.289 229 L C 0.959 177.824 176.870 -0.007 0.000 1.064 229 L CA -0.353 54.443 54.840 -0.073 0.000 0.824 229 L CB 0.873 42.850 42.059 -0.136 0.000 1.202 229 L HN 0.648 nan 8.230 nan 0.000 0.433 230 T N 0.355 114.915 114.554 0.010 0.000 2.698 230 T HA 0.338 4.688 4.350 -0.000 0.000 0.295 230 T C 0.954 175.676 174.700 0.036 0.000 1.007 230 T CA -0.259 61.862 62.100 0.035 0.000 0.980 230 T CB 1.052 69.941 68.868 0.035 0.000 1.036 230 T HN 0.550 nan 8.240 nan 0.000 0.526 231 G N -0.332 108.492 108.800 0.041 0.000 2.785 231 G HA2 0.419 4.379 3.960 -0.000 0.000 0.256 231 G HA3 0.419 4.379 3.960 -0.000 0.000 0.256 231 G C 0.205 175.126 174.900 0.036 0.000 1.248 231 G CA -0.424 44.699 45.100 0.038 0.000 0.914 231 G HN 1.189 nan 8.290 nan 0.000 0.580 232 A N -0.577 122.267 122.820 0.039 0.000 2.409 232 A HA 0.462 4.782 4.320 -0.000 0.000 0.262 232 A C 1.311 178.919 177.584 0.040 0.000 1.113 232 A CA -0.505 51.553 52.037 0.034 0.000 0.790 232 A CB 0.437 19.453 19.000 0.025 0.000 1.046 232 A HN 0.616 nan 8.150 nan 0.000 0.496 233 L N 2.292 123.535 121.223 0.035 0.000 2.395 233 L HA 0.181 4.521 4.340 -0.000 0.000 0.218 233 L C 1.343 178.237 176.870 0.040 0.000 1.130 233 L CA 0.961 55.823 54.840 0.037 0.000 0.826 233 L CB -0.310 41.768 42.059 0.032 0.000 0.941 233 L HN 0.843 nan 8.230 nan 0.000 0.451 234 G N -1.679 107.139 108.800 0.031 0.000 2.606 234 G HA2 0.449 4.409 3.960 -0.000 0.000 0.300 234 G HA3 0.449 4.409 3.960 -0.000 0.000 0.300 234 G C -2.979 171.919 174.900 -0.004 0.000 1.360 234 G CA -0.800 44.311 45.100 0.020 0.000 0.783 234 G HN -0.328 nan 8.290 nan 0.000 0.484 235 P HA 0.259 nan 4.420 nan 0.000 0.268 235 P C 0.397 177.668 177.300 -0.048 0.000 1.204 235 P CA -0.018 63.054 63.100 -0.046 0.000 0.768 235 P CB 0.556 32.227 31.700 -0.048 0.000 0.842 236 M N 2.641 122.192 119.600 -0.081 0.000 2.241 236 M HA 0.513 4.993 4.480 -0.000 0.000 0.335 236 M C -0.182 176.047 176.300 -0.119 0.000 1.122 236 M CA -0.631 54.605 55.300 -0.106 0.000 1.164 236 M CB 0.809 33.320 32.600 -0.148 0.000 1.459 236 M HN 0.123 nan 8.290 nan 0.000 0.461 237 V N 0.225 120.072 119.914 -0.113 0.000 2.914 237 V HA 0.936 5.056 4.120 -0.000 0.000 0.314 237 V C -0.186 175.843 176.094 -0.109 0.000 1.084 237 V CA -0.760 61.499 62.300 -0.068 0.000 0.963 237 V CB 1.444 33.310 31.823 0.072 0.000 1.025 237 V HN 1.193 nan 8.190 nan 0.000 0.432 238 A N 3.509 126.283 122.820 -0.076 0.000 2.462 238 A HA 0.625 4.944 4.320 -0.000 0.000 0.243 238 A C -0.030 177.567 177.584 0.023 0.000 1.076 238 A CA -0.114 51.881 52.037 -0.071 0.000 0.773 238 A CB 0.299 19.268 19.000 -0.052 0.000 1.010 238 A HN 1.442 nan 8.150 nan 0.000 0.493 239 V N 3.309 123.199 119.914 -0.040 0.000 2.483 239 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 239 V C -0.144 176.030 176.094 0.133 0.000 1.035 239 V CA -0.551 61.733 62.300 -0.026 0.000 0.896 239 V CB 1.464 32.980 31.823 -0.512 0.000 0.986 239 V HN 1.014 nan 8.190 nan 0.000 0.447 240 N N 1.859 120.605 118.700 0.076 0.000 2.265 240 N HA 0.723 5.462 4.740 -0.000 0.000 0.300 240 N C -0.311 174.948 175.510 -0.418 0.000 1.148 240 N CA -0.563 52.412 53.050 -0.125 0.000 0.772 240 N CB 1.607 40.029 38.487 -0.109 0.000 1.434 240 N HN 0.898 nan 8.380 nan 0.000 0.481 241 A N 0.386 122.524 122.820 -1.136 0.000 2.587 241 A HA 0.390 4.710 4.320 -0.000 0.000 0.233 241 A C 1.538 178.969 177.584 -0.254 0.000 1.049 241 A CA 1.050 52.599 52.037 -0.815 0.000 0.754 241 A CB -0.995 17.506 19.000 -0.831 0.000 0.977 241 A HN 1.091 nan 8.150 nan 0.000 0.509 242 G N 1.705 110.475 108.800 -0.051 0.000 2.320 242 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.242 242 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.242 242 G C 0.134 175.058 174.900 0.040 0.000 1.033 242 G CA 0.460 45.557 45.100 -0.004 0.000 0.620 242 G HN 0.918 nan 8.290 nan 0.000 0.517 243 D N 0.650 121.083 120.400 0.055 0.000 2.506 243 D HA 0.339 4.978 4.640 -0.000 0.000 0.234 243 D C 0.827 177.213 176.300 0.143 0.000 1.143 243 D CA 0.499 54.512 54.000 0.021 0.000 0.871 243 D CB 0.458 41.286 40.800 0.047 0.000 1.190 243 D HN 0.510 nan 8.370 nan 0.000 0.459 244 R N 3.230 123.688 120.500 -0.070 0.000 2.422 244 R HA 0.247 4.587 4.340 -0.000 0.000 0.307 244 R C -1.214 175.032 176.300 -0.091 0.000 1.004 244 R CA -0.535 55.583 56.100 0.028 0.000 0.882 244 R CB 0.131 30.431 30.300 -0.000 0.000 1.164 244 R HN 0.160 nan 8.270 nan 0.000 0.489 245 F N 1.654 121.687 119.950 0.138 0.000 2.403 245 F HA 0.450 4.977 4.527 -0.000 0.000 0.326 245 F C 0.371 176.211 175.800 0.066 0.000 1.081 245 F CA -0.424 57.642 58.000 0.110 0.000 1.041 245 F CB 1.467 40.558 39.000 0.153 0.000 1.234 245 F HN 0.457 nan 8.300 nan 0.000 0.503 246 E N 0.755 121.105 120.200 0.250 0.000 2.397 246 E HA 0.640 4.990 4.350 -0.000 0.000 0.293 246 E C -1.906 174.759 176.600 0.109 0.000 0.930 246 E CA -0.588 55.883 56.400 0.119 0.000 0.793 246 E CB 1.516 31.265 29.700 0.083 0.000 1.259 246 E HN 0.754 nan 8.360 nan 0.000 0.406 247 A N 4.120 126.940 122.820 0.001 0.000 2.356 247 A HA 0.691 5.011 4.320 -0.000 0.000 0.323 247 A C -1.254 176.223 177.584 -0.179 0.000 1.119 247 A CA -0.568 51.484 52.037 0.025 0.000 0.790 247 A CB 1.075 20.107 19.000 0.054 0.000 1.273 247 A HN 0.670 nan 8.150 nan 0.000 0.452 248 H N 1.182 120.282 119.070 0.051 0.000 2.658 248 H HA 0.430 4.986 4.556 -0.000 0.000 0.337 248 H C -1.539 173.811 175.328 0.037 0.000 1.009 248 H CA -0.310 55.763 56.048 0.041 0.000 1.231 248 H CB 1.608 31.391 29.762 0.035 0.000 1.508 248 H HN 0.423 nan 8.280 nan 0.000 0.517 249 I N 2.515 123.152 120.570 0.111 0.000 2.359 249 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 249 I C 0.763 176.928 176.117 0.080 0.000 1.018 249 I CA -0.249 61.099 61.300 0.080 0.000 1.173 249 I CB 1.183 39.214 38.000 0.051 0.000 1.326 249 I HN 0.492 nan 8.210 nan 0.000 0.462 250 E N 4.885 125.131 120.200 0.076 0.000 2.829 250 E HA -0.047 4.303 4.350 -0.000 0.000 0.264 250 E C 1.381 178.016 176.600 0.058 0.000 0.922 250 E CA 1.288 57.727 56.400 0.064 0.000 0.960 250 E CB 0.265 29.994 29.700 0.048 0.000 0.918 250 E HN 0.961 nan 8.360 nan 0.000 0.497 251 G N 3.573 112.409 108.800 0.060 0.000 2.196 251 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.268 251 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.268 251 G C 0.709 175.648 174.900 0.064 0.000 0.975 251 G CA 0.775 45.911 45.100 0.059 0.000 0.648 251 G HN 0.592 nan 8.290 nan 0.000 0.538 252 I N -0.786 119.822 120.570 0.064 0.000 3.345 252 I HA 0.566 4.736 4.170 -0.000 0.000 0.258 252 I C 1.465 177.615 176.117 0.054 0.000 1.134 252 I CA 0.801 62.139 61.300 0.064 0.000 1.457 252 I CB 0.647 38.683 38.000 0.059 0.000 1.425 252 I HN 0.614 nan 8.210 nan 0.000 0.461 253 G N 0.345 109.173 108.800 0.047 0.000 2.323 253 G HA2 0.353 4.313 3.960 -0.000 0.000 0.291 253 G HA3 0.353 4.313 3.960 -0.000 0.000 0.291 253 G C -1.520 173.373 174.900 -0.011 0.000 1.278 253 G CA 0.084 45.200 45.100 0.027 0.000 0.860 253 G HN 0.282 nan 8.290 nan 0.000 0.504 254 S N -1.646 114.012 115.700 -0.071 0.000 2.599 254 S HA 0.865 5.335 4.470 -0.000 0.000 0.294 254 S C -0.882 173.633 174.600 -0.142 0.000 1.094 254 S CA -0.542 57.527 58.200 -0.218 0.000 0.931 254 S CB 1.970 64.910 63.200 -0.434 0.000 1.093 254 S HN 1.657 nan 8.310 nan 0.000 0.488 255 V N 0.183 120.009 119.914 -0.146 0.000 2.709 255 V HA 0.931 5.051 4.120 -0.000 0.000 0.308 255 V C -0.097 175.973 176.094 -0.040 0.000 1.062 255 V CA -0.650 61.615 62.300 -0.058 0.000 0.901 255 V CB 1.027 32.846 31.823 -0.008 0.000 1.003 255 V HN 1.376 nan 8.190 nan 0.000 0.425 256 A N 2.834 125.645 122.820 -0.014 0.000 2.435 256 A HA 1.061 5.381 4.320 -0.000 0.000 0.304 256 A C -0.453 177.137 177.584 0.010 0.000 1.064 256 A CA -0.257 51.791 52.037 0.018 0.000 0.727 256 A CB 2.036 21.040 19.000 0.006 0.000 1.284 256 A HN 2.032 nan 8.150 nan 0.000 0.415 257 A N 0.966 123.807 122.820 0.035 0.000 2.459 257 A HA 0.783 5.103 4.320 -0.000 0.000 0.296 257 A C -0.546 177.009 177.584 -0.049 0.000 1.039 257 A CA -0.380 51.607 52.037 -0.084 0.000 0.698 257 A CB 1.255 20.152 19.000 -0.172 0.000 1.261 257 A HN 0.968 nan 8.150 nan 0.000 0.405 258 T N 1.801 116.256 114.554 -0.164 0.000 2.807 258 T HA 0.622 4.972 4.350 -0.000 0.000 0.279 258 T C -0.795 173.789 174.700 -0.194 0.000 0.993 258 T CA -0.032 62.038 62.100 -0.051 0.000 0.970 258 T CB 0.480 69.338 68.868 -0.018 0.000 0.950 258 T HN 0.335 nan 8.240 nan 0.000 0.441 259 F N 2.458 122.465 119.950 0.094 0.000 2.408 259 F HA 0.433 4.960 4.527 -0.000 0.000 0.344 259 F C 1.535 177.382 175.800 0.077 0.000 1.112 259 F CA -0.678 57.391 58.000 0.116 0.000 1.096 259 F CB 1.175 40.326 39.000 0.252 0.000 1.129 259 F HN 0.669 nan 8.300 nan 0.000 0.486 260 S N 1.640 117.470 115.700 0.217 0.000 2.618 260 S HA 0.354 4.824 4.470 -0.000 0.000 0.254 260 S C 0.220 174.900 174.600 0.132 0.000 1.284 260 S CA -0.582 57.701 58.200 0.138 0.000 0.975 260 S CB 0.996 64.266 63.200 0.116 0.000 1.022 260 S HN 0.581 nan 8.310 nan 0.000 0.571 261 S N 0.000 115.746 115.700 0.077 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.208 58.200 0.014 0.000 1.107 261 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517