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 1rxu_1_M DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.003 0.000 1.055 4 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 4 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 5 D N 1.098 121.501 120.400 0.005 0.000 2.346 5 D HA 0.193 4.833 4.640 0.000 0.000 0.206 5 D C 0.794 177.113 176.300 0.032 0.000 1.001 5 D CA 1.374 55.385 54.000 0.018 0.000 0.871 5 D CB 0.736 41.546 40.800 0.017 0.000 0.943 5 D HN 0.621 nan 8.370 nan 0.000 0.518 6 V N -2.318 117.613 119.914 0.029 0.000 2.914 6 V HA 0.390 4.510 4.120 0.000 0.000 0.314 6 V C 0.800 176.927 176.094 0.055 0.000 1.084 6 V CA -1.050 61.285 62.300 0.058 0.000 0.963 6 V CB 1.734 33.585 31.823 0.047 0.000 1.025 6 V HN -0.075 nan 8.190 nan 0.000 0.432 7 F N 0.975 120.889 119.950 -0.061 0.000 2.186 7 F HA -0.023 4.504 4.527 0.000 0.000 0.299 7 F C 1.919 177.519 175.800 -0.334 0.000 1.090 7 F CA 2.349 60.233 58.000 -0.193 0.000 1.307 7 F CB 0.228 39.092 39.000 -0.227 0.000 1.019 7 F HN 0.841 nan 8.300 nan 0.000 0.489 8 H N -1.198 117.761 119.070 -0.185 0.000 2.481 8 H HA 0.201 4.757 4.556 0.000 0.000 0.291 8 H C 1.993 177.201 175.328 -0.201 0.000 1.009 8 H CA 0.888 56.778 56.048 -0.264 0.000 1.282 8 H CB -0.161 29.456 29.762 -0.242 0.000 1.457 8 H HN 0.104 nan 8.280 nan 0.000 0.525 9 L N -0.063 121.120 121.223 -0.065 0.000 2.313 9 L HA 0.116 4.456 4.340 0.000 0.000 0.214 9 L C 0.925 177.869 176.870 0.124 0.000 1.119 9 L CA 0.692 55.541 54.840 0.016 0.000 0.809 9 L CB -0.449 41.593 42.059 -0.029 0.000 0.933 9 L HN 0.539 nan 8.230 nan 0.000 0.449 10 G N 1.551 110.335 108.800 -0.027 0.000 2.338 10 G HA2 -0.269 3.691 3.960 0.000 0.000 0.296 10 G HA3 -0.269 3.691 3.960 0.000 0.000 0.296 10 G C -0.246 174.694 174.900 0.067 0.000 1.040 10 G CA 0.165 45.243 45.100 -0.036 0.000 1.004 10 G HN 0.266 nan 8.290 nan 0.000 0.509 11 L N -0.462 120.780 121.223 0.032 0.000 2.333 11 L HA 0.890 5.230 4.340 0.000 0.000 0.263 11 L C 0.623 177.503 176.870 0.016 0.000 1.014 11 L CA -0.628 54.230 54.840 0.031 0.000 0.820 11 L CB 2.515 44.596 42.059 0.037 0.000 1.352 11 L HN 0.385 nan 8.230 nan 0.000 0.421 12 T N -3.440 111.121 114.554 0.012 0.000 2.908 12 T HA 0.307 4.657 4.350 0.000 0.000 0.290 12 T C 0.534 175.239 174.700 0.009 0.000 1.034 12 T CA -0.832 61.273 62.100 0.009 0.000 1.010 12 T CB 2.099 70.970 68.868 0.004 0.000 1.068 12 T HN 0.637 nan 8.240 nan 0.000 0.481 13 K N 0.888 121.294 120.400 0.009 0.000 2.160 13 K HA -0.190 4.130 4.320 0.000 0.000 0.206 13 K C 2.040 178.642 176.600 0.003 0.000 1.047 13 K CA 1.556 57.848 56.287 0.008 0.000 0.930 13 K CB -0.201 32.305 32.500 0.009 0.000 0.720 13 K HN 0.701 nan 8.250 nan 0.000 0.450 14 N N 0.370 119.071 118.700 0.001 0.000 2.244 14 N HA -0.146 4.594 4.740 0.000 0.000 0.183 14 N C 0.799 176.306 175.510 -0.005 0.000 1.016 14 N CA 1.033 54.082 53.050 -0.002 0.000 0.866 14 N CB 0.067 38.553 38.487 -0.003 0.000 0.980 14 N HN 0.237 nan 8.380 nan 0.000 0.430 15 D N 0.688 121.085 120.400 -0.005 0.000 2.219 15 D HA -0.104 4.536 4.640 0.000 0.000 0.205 15 D C 1.782 178.078 176.300 -0.007 0.000 0.970 15 D CA 0.540 54.534 54.000 -0.009 0.000 0.851 15 D CB 0.070 40.866 40.800 -0.008 0.000 0.943 15 D HN 0.266 nan 8.370 nan 0.000 0.488 16 L N 0.033 121.254 121.223 -0.003 0.000 2.240 16 L HA 0.013 4.353 4.340 0.000 0.000 0.211 16 L C 0.792 177.659 176.870 -0.005 0.000 1.106 16 L CA 0.679 55.518 54.840 -0.003 0.000 0.793 16 L CB -0.301 41.756 42.059 -0.004 0.000 0.927 16 L HN -0.034 nan 8.230 nan 0.000 0.446 17 Q N -0.480 119.317 119.800 -0.006 0.000 2.468 17 Q HA -0.247 4.093 4.340 0.000 0.000 0.289 17 Q C 0.995 176.991 176.000 -0.007 0.000 1.299 17 Q CA 0.369 56.169 55.803 -0.006 0.000 0.838 17 Q CB -1.660 27.075 28.738 -0.005 0.000 1.195 17 Q HN 0.618 nan 8.270 nan 0.000 0.456 18 G N -2.255 106.540 108.800 -0.008 0.000 2.159 18 G HA2 -0.257 3.703 3.960 0.000 0.000 0.256 18 G HA3 -0.257 3.703 3.960 0.000 0.000 0.256 18 G C 0.264 175.154 174.900 -0.017 0.000 0.977 18 G CA 0.177 45.271 45.100 -0.010 0.000 0.652 18 G HN 1.186 nan 8.290 nan 0.000 0.531 19 A N -0.001 122.807 122.820 -0.020 0.000 2.531 19 A HA 0.596 4.916 4.320 0.000 0.000 0.236 19 A C 1.488 179.040 177.584 -0.052 0.000 1.062 19 A CA 1.778 53.796 52.037 -0.032 0.000 0.760 19 A CB 0.245 19.227 19.000 -0.029 0.000 0.995 19 A HN 1.565 nan 8.150 nan 0.000 0.501 20 T N 0.141 114.653 114.554 -0.070 0.000 2.986 20 T HA 0.340 4.690 4.350 0.000 0.000 0.264 20 T C 0.200 174.799 174.700 -0.169 0.000 0.964 20 T CA 0.038 62.078 62.100 -0.100 0.000 0.895 20 T CB -0.362 68.466 68.868 -0.065 0.000 1.163 20 T HN 0.492 nan 8.240 nan 0.000 0.517 21 L N 1.896 123.030 121.223 -0.149 0.000 2.334 21 L HA 0.853 5.193 4.340 0.000 0.000 0.276 21 L C -1.207 175.551 176.870 -0.187 0.000 1.014 21 L CA -0.947 53.782 54.840 -0.185 0.000 0.815 21 L CB 1.649 43.645 42.059 -0.105 0.000 1.268 21 L HN 0.235 nan 8.230 nan 0.000 0.428 22 A N 5.967 128.635 122.820 -0.253 0.000 2.343 22 A HA 0.635 4.955 4.320 0.000 0.000 0.308 22 A C -0.861 176.700 177.584 -0.039 0.000 1.092 22 A CA -0.545 51.408 52.037 -0.141 0.000 0.751 22 A CB 0.883 19.778 19.000 -0.175 0.000 1.203 22 A HN 0.674 nan 8.150 nan 0.000 0.452 23 I N 2.898 123.473 120.570 0.007 0.000 2.352 23 I HA 0.307 4.477 4.170 0.000 0.000 0.290 23 I C -0.037 176.122 176.117 0.070 0.000 1.036 23 I CA -0.451 60.870 61.300 0.036 0.000 1.336 23 I CB 1.528 39.538 38.000 0.018 0.000 1.407 23 I HN 0.464 nan 8.210 nan 0.000 0.497 24 V N 5.837 125.807 119.914 0.093 0.000 2.276 24 V HA 0.470 4.590 4.120 0.000 0.000 0.268 24 V C -2.454 173.685 176.094 0.075 0.000 1.032 24 V CA -1.921 60.447 62.300 0.112 0.000 0.810 24 V CB 0.269 32.194 31.823 0.172 0.000 1.060 24 V HN 0.464 nan 8.190 nan 0.000 0.446 25 P HA 0.308 nan 4.420 nan 0.000 0.274 25 P C 0.894 178.213 177.300 0.033 0.000 1.256 25 P CA 0.363 63.480 63.100 0.030 0.000 0.795 25 P CB 1.701 33.406 31.700 0.009 0.000 1.038 26 G N -0.525 108.284 108.800 0.015 0.000 2.490 26 G HA2 -0.041 3.919 3.960 0.000 0.000 0.211 26 G HA3 -0.041 3.919 3.960 0.000 0.000 0.211 26 G C 0.202 175.094 174.900 -0.014 0.000 1.159 26 G CA 0.365 45.468 45.100 0.006 0.000 0.819 26 G HN 0.518 nan 8.290 nan 0.000 0.539 27 D N 0.644 121.032 120.400 -0.019 0.000 2.317 27 D HA 0.288 4.928 4.640 0.000 0.000 0.252 27 D C -1.478 174.806 176.300 -0.027 0.000 1.174 27 D CA -2.395 51.585 54.000 -0.032 0.000 0.866 27 D CB 1.961 42.741 40.800 -0.034 0.000 1.127 27 D HN -0.039 nan 8.370 nan 0.000 0.467 28 P HA -0.055 nan 4.420 nan 0.000 0.225 28 P C 0.396 177.685 177.300 -0.017 0.000 1.148 28 P CA 0.727 63.821 63.100 -0.009 0.000 0.779 28 P CB 0.346 32.037 31.700 -0.016 0.000 0.780 29 D N -1.150 119.229 120.400 -0.034 0.000 2.317 29 D HA -0.042 4.598 4.640 0.000 0.000 0.211 29 D C 1.818 178.071 176.300 -0.079 0.000 0.966 29 D CA 0.513 54.484 54.000 -0.048 0.000 0.876 29 D CB -0.150 40.626 40.800 -0.040 0.000 0.927 29 D HN 0.197 nan 8.370 nan 0.000 0.519 30 R N 0.710 121.167 120.500 -0.072 0.000 2.299 30 R HA 0.006 4.346 4.340 0.000 0.000 0.197 30 R C 1.871 178.091 176.300 -0.134 0.000 0.971 30 R CA 0.063 56.111 56.100 -0.088 0.000 1.030 30 R CB 0.233 30.500 30.300 -0.055 0.000 0.932 30 R HN -0.038 nan 8.270 nan 0.000 0.477 31 V N 0.729 120.553 119.914 -0.149 0.000 2.244 31 V HA -0.247 3.873 4.120 0.000 0.000 0.244 31 V C 2.308 178.100 176.094 -0.503 0.000 1.042 31 V CA 2.102 64.276 62.300 -0.208 0.000 1.006 31 V CB -0.509 31.266 31.823 -0.080 0.000 0.641 31 V HN 0.433 nan 8.190 nan 0.000 0.446 32 E N 0.391 120.131 120.200 -0.767 0.000 2.051 32 E HA -0.319 4.031 4.350 0.000 0.000 0.192 32 E C 2.250 178.467 176.600 -0.637 0.000 0.991 32 E CA 1.678 57.348 56.400 -1.216 0.000 0.799 32 E CB -0.070 29.025 29.700 -1.009 0.000 0.748 32 E HN 0.414 nan 8.360 nan 0.000 0.449 33 K N 0.493 120.669 120.400 -0.373 0.000 2.077 33 K HA -0.184 4.137 4.320 0.000 0.000 0.213 33 K C 2.021 178.509 176.600 -0.187 0.000 1.051 33 K CA 1.833 57.987 56.287 -0.222 0.000 0.929 33 K CB -0.294 32.116 32.500 -0.149 0.000 0.715 33 K HN 0.244 nan 8.250 nan 0.000 0.451 34 I N -0.569 119.887 120.570 -0.189 0.000 2.277 34 I HA -0.199 3.971 4.170 0.000 0.000 0.243 34 I C 2.171 178.211 176.117 -0.127 0.000 1.094 34 I CA 1.045 62.270 61.300 -0.125 0.000 1.393 34 I CB -0.301 37.647 38.000 -0.088 0.000 1.078 34 I HN 0.151 nan 8.210 nan 0.000 0.417 35 A N 0.823 123.525 122.820 -0.198 0.000 1.948 35 A HA -0.235 4.085 4.320 0.000 0.000 0.220 35 A C 2.496 180.032 177.584 -0.081 0.000 1.177 35 A CA 1.967 53.937 52.037 -0.112 0.000 0.636 35 A CB -0.918 18.001 19.000 -0.135 0.000 0.815 35 A HN 0.444 nan 8.150 nan 0.000 0.449 36 A N -0.582 122.143 122.820 -0.158 0.000 2.019 36 A HA -0.009 4.311 4.320 0.000 0.000 0.219 36 A C 1.884 179.441 177.584 -0.044 0.000 1.164 36 A CA 1.294 53.276 52.037 -0.091 0.000 0.644 36 A CB -0.424 18.501 19.000 -0.125 0.000 0.805 36 A HN 0.436 nan 8.150 nan 0.000 0.449 37 L N -1.101 120.094 121.223 -0.048 0.000 2.622 37 L HA 0.045 4.385 4.340 0.000 0.000 0.233 37 L C 0.827 177.690 176.870 -0.011 0.000 1.156 37 L CA 0.756 55.579 54.840 -0.028 0.000 0.866 37 L CB -0.809 41.233 42.059 -0.029 0.000 0.980 37 L HN 0.514 nan 8.230 nan 0.000 0.448 38 M N -1.650 117.949 119.600 -0.002 0.000 2.821 38 M HA 0.336 4.816 4.480 0.000 0.000 0.294 38 M C -0.655 175.660 176.300 0.026 0.000 1.195 38 M CA -0.898 54.410 55.300 0.013 0.000 0.784 38 M CB 1.378 33.989 32.600 0.019 0.000 1.755 38 M HN -0.192 nan 8.290 nan 0.000 0.477 39 D N 1.288 121.706 120.400 0.029 0.000 2.253 39 D HA 0.202 4.842 4.640 0.000 0.000 0.249 39 D C -0.383 175.946 176.300 0.050 0.000 1.049 39 D CA -0.108 53.912 54.000 0.033 0.000 0.929 39 D CB 0.776 41.590 40.800 0.023 0.000 1.176 39 D HN 0.405 nan 8.370 nan 0.000 0.437 40 K N -0.688 119.743 120.400 0.052 0.000 3.451 40 K HA -0.150 4.170 4.320 0.000 0.000 0.273 40 K C -2.458 174.199 176.600 0.096 0.000 0.944 40 K CA 0.174 56.497 56.287 0.059 0.000 0.734 40 K CB -1.765 30.758 32.500 0.037 0.000 1.437 40 K HN 0.321 nan 8.250 nan 0.000 0.454 41 P HA 0.244 nan 4.420 nan 0.000 0.276 41 P C -0.382 177.094 177.300 0.293 0.000 1.235 41 P CA -0.368 62.914 63.100 0.304 0.000 0.772 41 P CB 1.156 33.064 31.700 0.347 0.000 0.871 42 V N 3.942 123.953 119.914 0.161 0.000 2.733 42 V HA 0.271 4.391 4.120 0.000 0.000 0.306 42 V C 0.041 175.653 176.094 -0.804 0.000 1.084 42 V CA -0.895 61.249 62.300 -0.260 0.000 0.905 42 V CB 2.284 34.023 31.823 -0.139 0.000 1.010 42 V HN 0.420 nan 8.190 nan 0.000 0.424 43 K N 3.977 123.503 120.400 -1.455 0.000 2.368 43 K HA 0.405 4.725 4.320 0.000 0.000 0.282 43 K C 0.267 176.458 176.600 -0.682 0.000 1.035 43 K CA -0.174 55.131 56.287 -1.636 0.000 0.973 43 K CB 0.799 32.505 32.500 -1.322 0.000 0.957 43 K HN 0.652 nan 8.250 nan 0.000 0.474 44 L N 2.504 123.451 121.223 -0.461 0.000 2.347 44 L HA 0.328 4.668 4.340 0.000 0.000 0.196 44 L C 0.469 177.256 176.870 -0.137 0.000 1.072 44 L CA 0.199 54.914 54.840 -0.209 0.000 0.817 44 L CB 0.332 42.334 42.059 -0.096 0.000 1.029 44 L HN 0.776 nan 8.230 nan 0.000 0.478 45 A N -1.135 121.622 122.820 -0.105 0.000 2.612 45 A HA 0.611 4.931 4.320 0.000 0.000 0.293 45 A C -1.175 176.355 177.584 -0.091 0.000 1.075 45 A CA -0.272 51.717 52.037 -0.081 0.000 0.680 45 A CB 1.805 20.839 19.000 0.057 0.000 1.279 45 A HN -0.112 nan 8.150 nan 0.000 0.411 46 S N 0.763 116.296 115.700 -0.278 0.000 2.737 46 S HA 0.635 5.105 4.470 0.000 0.000 0.269 46 S C -1.681 172.646 174.600 -0.455 0.000 1.150 46 S CA -0.489 57.590 58.200 -0.203 0.000 1.077 46 S CB 0.264 63.404 63.200 -0.101 0.000 1.075 46 S HN 0.720 nan 8.310 nan 0.000 0.476 47 H N 3.253 122.391 119.070 0.114 0.000 2.759 47 H HA 0.536 5.092 4.556 0.000 0.000 0.354 47 H C 0.579 175.993 175.328 0.144 0.000 1.074 47 H CA -0.464 55.649 56.048 0.109 0.000 1.226 47 H CB 1.620 31.444 29.762 0.103 0.000 1.648 47 H HN 0.762 nan 8.280 nan 0.000 0.529 48 R N 0.421 121.023 120.500 0.170 0.000 3.726 48 R HA -0.240 4.100 4.340 0.000 0.000 0.510 48 R C 1.264 177.492 176.300 -0.120 0.000 0.241 48 R CA 1.951 58.071 56.100 0.033 0.000 1.592 48 R CB -0.676 29.674 30.300 0.082 0.000 0.955 48 R HN 0.803 nan 8.270 nan 0.000 0.585 49 E N 1.613 121.569 120.200 -0.406 0.000 2.512 49 E HA -0.043 4.307 4.350 0.000 0.000 0.195 49 E C -0.276 176.040 176.600 -0.473 0.000 1.083 49 E CA 0.782 56.897 56.400 -0.475 0.000 0.873 49 E CB 0.038 29.408 29.700 -0.551 0.000 0.897 49 E HN 0.290 nan 8.360 nan 0.000 0.514 50 F N 1.730 121.722 119.950 0.070 0.000 2.313 50 F HA 0.315 4.842 4.527 0.000 0.000 0.369 50 F C 0.194 176.044 175.800 0.084 0.000 1.109 50 F CA -0.599 57.452 58.000 0.083 0.000 1.132 50 F CB 1.536 40.601 39.000 0.108 0.000 1.291 50 F HN -0.328 nan 8.300 nan 0.000 0.496 51 T N 2.018 116.704 114.554 0.220 0.000 2.794 51 T HA 0.549 4.899 4.350 0.000 0.000 0.280 51 T C -0.114 174.739 174.700 0.255 0.000 0.987 51 T CA -0.562 61.659 62.100 0.202 0.000 0.993 51 T CB 1.273 70.249 68.868 0.180 0.000 0.939 51 T HN 0.409 nan 8.240 nan 0.000 0.449 52 T N 3.137 117.838 114.554 0.244 0.000 2.848 52 T HA 0.516 4.866 4.350 0.000 0.000 0.285 52 T C -1.224 173.628 174.700 0.253 0.000 0.995 52 T CA -0.633 61.609 62.100 0.236 0.000 0.970 52 T CB 0.822 69.777 68.868 0.145 0.000 0.976 52 T HN 0.467 nan 8.240 nan 0.000 0.441 53 W N 1.661 122.976 121.300 0.024 0.000 2.781 53 W HA 0.661 5.322 4.660 0.000 0.000 0.345 53 W C 0.150 176.674 176.519 0.009 0.000 1.085 53 W CA -1.064 56.289 57.345 0.012 0.000 1.198 53 W CB 1.412 30.877 29.460 0.009 0.000 1.423 53 W HN 0.392 nan 8.180 nan 0.000 0.532 54 R N 1.590 122.198 120.500 0.179 0.000 2.604 54 R HA 0.889 5.229 4.340 0.000 0.000 0.287 54 R C -0.589 175.805 176.300 0.156 0.000 0.970 54 R CA -0.353 55.819 56.100 0.119 0.000 0.946 54 R CB 1.475 31.799 30.300 0.039 0.000 1.127 54 R HN 0.643 nan 8.270 nan 0.000 0.473 55 A N 2.279 125.165 122.820 0.111 0.000 2.533 55 A HA 0.487 4.807 4.320 0.000 0.000 0.293 55 A C -1.570 176.045 177.584 0.053 0.000 1.228 55 A CA -0.682 51.413 52.037 0.097 0.000 0.689 55 A CB 1.754 20.818 19.000 0.106 0.000 1.303 55 A HN 0.689 nan 8.150 nan 0.000 0.444 56 E N -0.498 119.727 120.200 0.042 0.000 2.248 56 E HA 0.572 4.922 4.350 0.000 0.000 0.267 56 E C -2.145 174.465 176.600 0.018 0.000 0.877 56 E CA -0.623 55.792 56.400 0.024 0.000 0.759 56 E CB 2.096 31.809 29.700 0.022 0.000 1.182 56 E HN 0.395 nan 8.360 nan 0.000 0.418 57 L N 3.986 125.214 121.223 0.010 0.000 2.404 57 L HA 0.276 4.616 4.340 0.000 0.000 0.272 57 L C -1.021 175.850 176.870 0.002 0.000 0.980 57 L CA -0.077 54.766 54.840 0.005 0.000 0.836 57 L CB 1.352 43.411 42.059 0.001 0.000 1.238 57 L HN 0.551 nan 8.230 nan 0.000 0.408 58 D N 4.301 124.703 120.400 0.002 0.000 2.701 58 D HA -0.210 4.430 4.640 0.000 0.000 0.235 58 D C 1.140 177.441 176.300 0.001 0.000 1.155 58 D CA 1.533 55.534 54.000 0.001 0.000 0.649 58 D CB -0.922 39.877 40.800 -0.001 0.000 1.050 58 D HN 1.148 nan 8.370 nan 0.000 0.425 59 G N -0.889 107.913 108.800 0.003 0.000 2.148 59 G HA2 -0.342 3.618 3.960 0.000 0.000 0.254 59 G HA3 -0.342 3.618 3.960 0.000 0.000 0.254 59 G C 0.205 175.106 174.900 0.002 0.000 0.981 59 G CA 0.694 45.796 45.100 0.003 0.000 0.670 59 G HN 0.438 nan 8.290 nan 0.000 0.528 60 K N 0.351 120.752 120.400 0.001 0.000 2.259 60 K HA 0.488 4.808 4.320 0.000 0.000 0.252 60 K C -2.904 173.696 176.600 -0.001 0.000 0.936 60 K CA -2.032 54.254 56.287 -0.002 0.000 0.810 60 K CB 2.653 35.149 32.500 -0.006 0.000 1.143 60 K HN -0.052 nan 8.250 nan 0.000 0.427 61 P HA 0.169 nan 4.420 nan 0.000 0.276 61 P C -0.839 176.457 177.300 -0.005 0.000 1.230 61 P CA -0.370 62.730 63.100 0.000 0.000 0.776 61 P CB 0.726 32.424 31.700 -0.003 0.000 0.888 62 V N 4.767 124.684 119.914 0.005 0.000 2.841 62 V HA 0.370 4.490 4.120 0.000 0.000 0.310 62 V C -0.215 175.891 176.094 0.019 0.000 1.090 62 V CA -0.687 61.612 62.300 -0.001 0.000 0.930 62 V CB 2.323 34.148 31.823 0.003 0.000 1.014 62 V HN 0.390 nan 8.190 nan 0.000 0.425 63 I N 4.283 124.857 120.570 0.006 0.000 2.392 63 I HA 0.483 4.653 4.170 0.000 0.000 0.295 63 I C -0.258 175.893 176.117 0.056 0.000 0.985 63 I CA -0.476 60.847 61.300 0.039 0.000 1.221 63 I CB 1.906 39.916 38.000 0.017 0.000 1.366 63 I HN 0.253 nan 8.210 nan 0.000 0.467 64 V N 5.498 125.477 119.914 0.108 0.000 2.417 64 V HA 0.435 4.555 4.120 0.000 0.000 0.291 64 V C -0.287 175.894 176.094 0.145 0.000 1.024 64 V CA -0.487 61.874 62.300 0.103 0.000 0.861 64 V CB 1.989 33.856 31.823 0.073 0.000 0.985 64 V HN 0.903 nan 8.190 nan 0.000 0.436 65 C N 4.955 124.335 119.300 0.133 0.000 2.642 65 C HA 0.677 5.137 4.460 0.000 0.000 0.344 65 C C 0.417 175.507 174.990 0.167 0.000 1.110 65 C CA -0.403 58.717 59.018 0.169 0.000 1.298 65 C CB 1.011 28.855 27.740 0.173 0.000 1.827 65 C HN 1.057 nan 8.230 nan 0.000 0.467 66 S N 3.376 119.180 115.700 0.173 0.000 2.580 66 S HA 0.411 4.882 4.470 0.000 0.000 0.274 66 S C 0.909 175.633 174.600 0.206 0.000 1.329 66 S CA 0.393 58.674 58.200 0.135 0.000 1.036 66 S CB 1.364 64.608 63.200 0.072 0.000 0.919 66 S HN 1.055 nan 8.310 nan 0.000 0.515 67 T N -1.158 113.476 114.554 0.133 0.000 3.015 67 T HA 0.524 4.874 4.350 0.000 0.000 0.250 67 T C 1.203 175.915 174.700 0.020 0.000 1.057 67 T CA 0.280 62.481 62.100 0.169 0.000 1.066 67 T CB -0.893 68.042 68.868 0.112 0.000 0.959 67 T HN 1.905 nan 8.240 nan 0.000 0.488 68 G N 1.522 110.280 108.800 -0.069 0.000 2.782 68 G HA2 -0.131 3.829 3.960 0.000 0.000 0.228 68 G HA3 -0.131 3.829 3.960 0.000 0.000 0.228 68 G C -0.593 174.274 174.900 -0.056 0.000 1.372 68 G CA -0.503 44.524 45.100 -0.121 0.000 0.862 68 G HN 0.634 nan 8.290 nan 0.000 0.547 69 I N 2.309 122.844 120.570 -0.059 0.000 2.396 69 I HA 0.518 4.688 4.170 0.000 0.000 0.289 69 I C 1.111 177.218 176.117 -0.016 0.000 1.056 69 I CA 1.287 62.568 61.300 -0.031 0.000 1.365 69 I CB 0.538 38.516 38.000 -0.038 0.000 1.407 69 I HN 1.956 nan 8.210 nan 0.000 0.509 70 G N 3.963 112.762 108.800 -0.002 0.000 2.619 70 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 70 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 70 G C 0.491 175.393 174.900 0.003 0.000 1.256 70 G CA -0.499 44.602 45.100 0.002 0.000 0.826 70 G HN 0.890 nan 8.290 nan 0.000 0.619 71 G N 0.657 109.456 108.800 -0.002 0.000 2.545 71 G HA2 0.015 3.975 3.960 0.000 0.000 0.217 71 G HA3 0.015 3.975 3.960 0.000 0.000 0.217 71 G C 0.196 175.096 174.900 -0.000 0.000 1.218 71 G CA 2.339 47.435 45.100 -0.007 0.000 0.787 71 G HN 0.733 nan 8.290 nan 0.000 0.571 72 P HA -0.210 nan 4.420 nan 0.000 0.212 72 P C 2.558 179.883 177.300 0.041 0.000 1.174 72 P CA 2.915 66.016 63.100 0.002 0.000 0.934 72 P CB -0.441 31.258 31.700 -0.001 0.000 0.791 73 S N -2.015 113.727 115.700 0.069 0.000 2.383 73 S HA -0.176 4.294 4.470 0.000 0.000 0.229 73 S C 1.955 176.689 174.600 0.222 0.000 1.030 73 S CA 2.120 60.429 58.200 0.183 0.000 1.002 73 S CB -2.051 61.214 63.200 0.108 0.000 0.829 73 S HN 0.129 nan 8.310 nan 0.000 0.467 74 T N 2.977 117.595 114.554 0.106 0.000 2.665 74 T HA -0.153 4.197 4.350 0.000 0.000 0.268 74 T C 2.321 177.017 174.700 -0.007 0.000 1.035 74 T CA 2.103 64.237 62.100 0.056 0.000 1.151 74 T CB -0.912 67.954 68.868 -0.002 0.000 0.862 74 T HN 0.815 nan 8.240 nan 0.000 0.438 75 S N 1.179 116.872 115.700 -0.011 0.000 2.419 75 S HA -0.070 4.400 4.470 0.000 0.000 0.235 75 S C 2.053 176.647 174.600 -0.011 0.000 1.019 75 S CA 0.860 59.051 58.200 -0.015 0.000 0.982 75 S CB -0.778 62.498 63.200 0.128 0.000 0.789 75 S HN 0.529 nan 8.310 nan 0.000 0.490 76 I N 2.027 122.580 120.570 -0.029 0.000 2.162 76 I HA -0.073 4.097 4.170 0.000 0.000 0.238 76 I C 3.192 179.187 176.117 -0.203 0.000 1.076 76 I CA 1.036 62.248 61.300 -0.148 0.000 1.353 76 I CB -1.061 36.760 38.000 -0.299 0.000 1.063 76 I HN 0.437 nan 8.210 nan 0.000 0.408 77 A N 0.909 123.605 122.820 -0.206 0.000 1.884 77 A HA -0.208 4.112 4.320 0.000 0.000 0.219 77 A C 2.435 180.004 177.584 -0.026 0.000 1.197 77 A CA 2.355 54.304 52.037 -0.146 0.000 0.637 77 A CB -1.185 17.869 19.000 0.090 0.000 0.827 77 A HN 0.269 nan 8.150 nan 0.000 0.450 78 V N 0.120 119.986 119.914 -0.081 0.000 2.255 78 V HA -0.279 3.841 4.120 0.000 0.000 0.247 78 V C 2.635 178.668 176.094 -0.103 0.000 1.051 78 V CA 2.556 64.714 62.300 -0.236 0.000 1.018 78 V CB -0.902 30.574 31.823 -0.578 0.000 0.641 78 V HN 0.775 nan 8.190 nan 0.000 0.445 79 E N 0.954 121.107 120.200 -0.079 0.000 2.049 79 E HA -0.269 4.081 4.350 0.000 0.000 0.198 79 E C 2.072 178.701 176.600 0.048 0.000 1.007 79 E CA 2.228 58.631 56.400 0.005 0.000 0.809 79 E CB -0.364 29.363 29.700 0.045 0.000 0.749 79 E HN 0.698 nan 8.360 nan 0.000 0.450 80 E N -0.252 119.963 120.200 0.026 0.000 2.152 80 E HA -0.089 4.261 4.350 0.000 0.000 0.192 80 E C 2.318 178.962 176.600 0.073 0.000 0.983 80 E CA 0.873 57.297 56.400 0.040 0.000 0.818 80 E CB -0.125 29.575 29.700 -0.000 0.000 0.758 80 E HN 0.308 nan 8.360 nan 0.000 0.467 81 L N 0.661 121.957 121.223 0.120 0.000 2.093 81 L HA -0.153 4.187 4.340 0.000 0.000 0.208 81 L C 2.559 179.539 176.870 0.184 0.000 1.085 81 L CA 0.911 55.851 54.840 0.166 0.000 0.755 81 L CB -0.376 41.852 42.059 0.282 0.000 0.904 81 L HN 0.136 nan 8.230 nan 0.000 0.435 82 A N -0.577 122.403 122.820 0.267 0.000 1.898 82 A HA -0.230 4.090 4.320 0.000 0.000 0.216 82 A C 2.213 179.866 177.584 0.116 0.000 1.181 82 A CA 1.343 53.518 52.037 0.230 0.000 0.620 82 A CB -0.410 18.724 19.000 0.222 0.000 0.819 82 A HN 0.461 nan 8.150 nan 0.000 0.442 83 Q N -1.091 118.764 119.800 0.092 0.000 2.135 83 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 83 Q C 1.341 177.371 176.000 0.050 0.000 0.981 83 Q CA 1.005 56.846 55.803 0.063 0.000 0.856 83 Q CB -0.220 28.552 28.738 0.057 0.000 0.902 83 Q HN 0.465 nan 8.270 nan 0.000 0.425 84 L N -1.165 120.088 121.223 0.051 0.000 2.599 84 L HA 0.093 4.433 4.340 0.000 0.000 0.230 84 L C 1.330 178.212 176.870 0.021 0.000 1.141 84 L CA 1.543 56.403 54.840 0.033 0.000 0.877 84 L CB -0.071 42.007 42.059 0.031 0.000 1.009 84 L HN 0.402 nan 8.230 nan 0.000 0.447 85 G N -1.559 107.257 108.800 0.026 0.000 2.192 85 G HA2 -0.177 3.783 3.960 0.000 0.000 0.193 85 G HA3 -0.177 3.783 3.960 0.000 0.000 0.193 85 G C 0.409 175.295 174.900 -0.024 0.000 0.999 85 G CA -0.402 44.703 45.100 0.008 0.000 0.659 85 G HN 0.080 nan 8.290 nan 0.000 0.503 86 I N 0.926 121.466 120.570 -0.051 0.000 2.648 86 I HA 0.301 4.471 4.170 0.000 0.000 0.284 86 I C 1.319 177.329 176.117 -0.177 0.000 1.153 86 I CA 0.326 61.499 61.300 -0.211 0.000 1.426 86 I CB 1.020 38.772 38.000 -0.413 0.000 1.381 86 I HN 0.072 nan 8.210 nan 0.000 0.571 87 R N 2.722 123.088 120.500 -0.222 0.000 2.513 87 R HA 0.185 4.525 4.340 0.000 0.000 0.245 87 R C -0.148 176.116 176.300 -0.060 0.000 0.908 87 R CA 0.275 56.343 56.100 -0.053 0.000 1.023 87 R CB 0.438 30.730 30.300 -0.013 0.000 1.338 87 R HN 0.536 nan 8.270 nan 0.000 0.575 88 T N 1.310 115.709 114.554 -0.258 0.000 2.812 88 T HA 0.602 4.952 4.350 0.000 0.000 0.282 88 T C -0.847 173.640 174.700 -0.354 0.000 0.990 88 T CA -0.268 61.746 62.100 -0.144 0.000 0.960 88 T CB 1.257 70.075 68.868 -0.082 0.000 0.948 88 T HN -0.157 nan 8.240 nan 0.000 0.438 89 F N 2.524 122.472 119.950 -0.003 0.000 2.493 89 F HA 0.543 5.070 4.527 0.000 0.000 0.329 89 F C -0.183 175.614 175.800 -0.006 0.000 1.126 89 F CA -1.084 56.913 58.000 -0.004 0.000 0.937 89 F CB 1.369 40.362 39.000 -0.012 0.000 1.146 89 F HN 0.180 nan 8.300 nan 0.000 0.442 90 L N 4.381 125.683 121.223 0.131 0.000 2.298 90 L HA 0.511 4.851 4.340 0.000 0.000 0.284 90 L C -0.039 176.879 176.870 0.080 0.000 1.013 90 L CA -0.644 54.244 54.840 0.079 0.000 0.824 90 L CB 1.703 43.781 42.059 0.032 0.000 1.221 90 L HN 0.617 nan 8.230 nan 0.000 0.418 91 R N 3.983 124.523 120.500 0.067 0.000 2.357 91 R HA 0.474 4.815 4.340 0.000 0.000 0.296 91 R C -0.944 175.373 176.300 0.028 0.000 1.052 91 R CA -0.456 55.674 56.100 0.050 0.000 0.988 91 R CB 1.311 31.633 30.300 0.036 0.000 1.025 91 R HN 0.470 nan 8.270 nan 0.000 0.469 92 I N 4.078 124.663 120.570 0.025 0.000 2.418 92 I HA 0.506 4.676 4.170 0.000 0.000 0.287 92 I C -0.663 175.461 176.117 0.011 0.000 1.008 92 I CA -0.046 61.261 61.300 0.013 0.000 1.104 92 I CB 1.333 39.337 38.000 0.008 0.000 1.264 92 I HN 0.848 nan 8.210 nan 0.000 0.438 93 G N 4.681 113.487 108.800 0.009 0.000 3.015 93 G HA2 0.721 4.681 3.960 0.000 0.000 0.281 93 G HA3 0.721 4.681 3.960 0.000 0.000 0.281 93 G C -0.987 173.921 174.900 0.012 0.000 1.386 93 G CA -0.401 44.706 45.100 0.011 0.000 0.959 93 G HN 0.586 nan 8.290 nan 0.000 0.522 94 T N -2.898 111.667 114.554 0.018 0.000 2.908 94 T HA 0.748 5.098 4.350 0.000 0.000 0.290 94 T C -0.466 174.253 174.700 0.032 0.000 1.034 94 T CA -0.658 61.456 62.100 0.024 0.000 1.010 94 T CB 2.086 70.971 68.868 0.028 0.000 1.068 94 T HN 0.869 nan 8.240 nan 0.000 0.481 95 T N -0.091 114.481 114.554 0.029 0.000 2.821 95 T HA 0.683 5.033 4.350 0.000 0.000 0.306 95 T C -0.574 174.138 174.700 0.020 0.000 1.313 95 T CA -0.399 61.716 62.100 0.025 0.000 1.012 95 T CB 1.406 70.279 68.868 0.007 0.000 1.298 95 T HN 1.176 nan 8.240 nan 0.000 0.502 96 G N 1.411 110.222 108.800 0.018 0.000 2.370 96 G HA2 0.648 4.608 3.960 0.000 0.000 0.317 96 G HA3 0.648 4.608 3.960 0.000 0.000 0.317 96 G C -0.043 174.853 174.900 -0.007 0.000 1.162 96 G CA -0.223 44.883 45.100 0.010 0.000 0.922 96 G HN 0.976 nan 8.290 nan 0.000 0.454 97 A N 2.079 124.875 122.820 -0.039 0.000 2.388 97 A HA 0.535 4.856 4.320 0.000 0.000 0.257 97 A C 1.078 178.613 177.584 -0.081 0.000 1.095 97 A CA -0.375 51.606 52.037 -0.093 0.000 0.791 97 A CB 0.247 19.167 19.000 -0.134 0.000 1.029 97 A HN 1.278 nan 8.150 nan 0.000 0.489 98 I N -1.995 118.503 120.570 -0.119 0.000 4.154 98 I HA 0.237 4.407 4.170 0.000 0.000 0.334 98 I C -0.065 175.999 176.117 -0.087 0.000 1.371 98 I CA -0.310 60.943 61.300 -0.079 0.000 1.110 98 I CB 0.211 38.149 38.000 -0.104 0.000 1.085 98 I HN 0.329 nan 8.210 nan 0.000 0.398 99 Q N 2.920 122.621 119.800 -0.165 0.000 2.241 99 Q HA 0.364 4.704 4.340 0.000 0.000 0.254 99 Q C -1.788 174.083 176.000 -0.215 0.000 0.917 99 Q CA -2.139 53.549 55.803 -0.191 0.000 0.919 99 Q CB 1.688 30.205 28.738 -0.368 0.000 1.237 99 Q HN 0.052 nan 8.270 nan 0.000 0.434 100 P HA -0.150 nan 4.420 nan 0.000 0.223 100 P C 0.747 178.026 177.300 -0.035 0.000 1.151 100 P CA 1.410 64.490 63.100 -0.033 0.000 0.787 100 P CB 0.137 31.856 31.700 0.033 0.000 0.788 101 H N -1.391 117.648 119.070 -0.052 0.000 2.548 101 H HA 0.228 4.784 4.556 0.000 0.000 0.265 101 H C 0.677 175.962 175.328 -0.071 0.000 0.969 101 H CA -0.276 55.750 56.048 -0.038 0.000 1.155 101 H CB -0.476 29.274 29.762 -0.021 0.000 1.394 101 H HN 0.123 nan 8.280 nan 0.000 0.570 102 I N 3.170 123.412 120.570 -0.546 0.000 2.342 102 I HA 0.063 4.233 4.170 0.000 0.000 0.291 102 I C -0.196 175.832 176.117 -0.148 0.000 1.010 102 I CA -0.362 60.670 61.300 -0.446 0.000 1.308 102 I CB 0.817 38.439 38.000 -0.630 0.000 1.400 102 I HN 0.105 nan 8.210 nan 0.000 0.488 103 N N 4.963 123.659 118.700 -0.006 0.000 2.466 103 N HA 0.324 5.064 4.740 0.000 0.000 0.294 103 N C -0.592 174.933 175.510 0.026 0.000 1.129 103 N CA -0.586 52.476 53.050 0.020 0.000 0.931 103 N CB 2.156 40.677 38.487 0.055 0.000 1.193 103 N HN 0.156 nan 8.380 nan 0.000 0.500 104 V N 0.902 120.829 119.914 0.022 0.000 2.557 104 V HA 0.245 4.365 4.120 0.000 0.000 0.301 104 V C 1.562 177.685 176.094 0.048 0.000 1.026 104 V CA 1.228 63.545 62.300 0.029 0.000 1.137 104 V CB -0.019 31.819 31.823 0.026 0.000 0.917 104 V HN 1.068 nan 8.190 nan 0.000 0.484 105 G N 3.641 112.475 108.800 0.057 0.000 2.284 105 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 105 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 105 G C -0.052 174.899 174.900 0.085 0.000 1.009 105 G CA -0.052 45.102 45.100 0.090 0.000 0.625 105 G HN 0.668 nan 8.290 nan 0.000 0.501 106 D N 0.606 121.046 120.400 0.068 0.000 2.400 106 D HA 0.454 5.094 4.640 0.000 0.000 0.238 106 D C 0.485 176.798 176.300 0.022 0.000 1.157 106 D CA 0.195 54.233 54.000 0.063 0.000 0.889 106 D CB 1.679 42.591 40.800 0.186 0.000 1.199 106 D HN 0.252 nan 8.370 nan 0.000 0.436 107 V N 2.553 122.446 119.914 -0.035 0.000 2.398 107 V HA 0.308 4.428 4.120 0.000 0.000 0.286 107 V C 0.083 176.176 176.094 -0.001 0.000 1.026 107 V CA -0.729 61.535 62.300 -0.061 0.000 0.868 107 V CB 1.220 32.944 31.823 -0.165 0.000 0.982 107 V HN 0.276 nan 8.190 nan 0.000 0.443 108 L N 5.540 126.769 121.223 0.010 0.000 2.305 108 L HA 0.590 4.930 4.340 0.000 0.000 0.284 108 L C -0.571 176.299 176.870 -0.000 0.000 1.013 108 L CA -0.752 54.105 54.840 0.028 0.000 0.819 108 L CB 1.816 43.886 42.059 0.019 0.000 1.227 108 L HN 0.325 nan 8.230 nan 0.000 0.417 109 V N 2.112 122.026 119.914 -0.000 0.000 2.394 109 V HA 0.284 4.404 4.120 0.000 0.000 0.282 109 V C 0.371 176.461 176.094 -0.006 0.000 1.031 109 V CA -0.336 61.957 62.300 -0.013 0.000 0.881 109 V CB 1.650 33.456 31.823 -0.027 0.000 0.982 109 V HN 0.733 nan 8.190 nan 0.000 0.451 110 T N 3.532 118.080 114.554 -0.011 0.000 2.744 110 T HA 0.229 4.579 4.350 0.000 0.000 0.291 110 T C 1.290 175.987 174.700 -0.006 0.000 0.957 110 T CA 0.054 62.147 62.100 -0.012 0.000 1.002 110 T CB 1.295 70.152 68.868 -0.018 0.000 0.919 110 T HN 0.944 nan 8.240 nan 0.000 0.468 111 T N 0.778 115.332 114.554 -0.000 0.000 2.894 111 T HA 0.477 4.828 4.350 0.000 0.000 0.258 111 T C 0.776 175.483 174.700 0.012 0.000 1.043 111 T CA 0.282 62.389 62.100 0.012 0.000 1.141 111 T CB 0.147 69.029 68.868 0.022 0.000 0.873 111 T HN 0.770 nan 8.240 nan 0.000 0.449 112 A N -0.064 122.754 122.820 -0.003 0.000 2.586 112 A HA 0.694 5.014 4.320 0.000 0.000 0.290 112 A C -1.100 176.466 177.584 -0.030 0.000 1.086 112 A CA -0.835 51.198 52.037 -0.007 0.000 0.665 112 A CB 1.247 20.244 19.000 -0.005 0.000 1.279 112 A HN 0.192 nan 8.150 nan 0.000 0.423 113 S N -0.502 115.179 115.700 -0.033 0.000 2.536 113 S HA 0.592 5.062 4.470 0.000 0.000 0.298 113 S C -0.538 174.010 174.600 -0.088 0.000 1.083 113 S CA -0.513 57.647 58.200 -0.066 0.000 0.995 113 S CB 1.725 64.894 63.200 -0.051 0.000 1.058 113 S HN 0.895 nan 8.310 nan 0.000 0.488 114 V N 3.321 123.130 119.914 -0.175 0.000 2.439 114 V HA 0.189 4.309 4.120 0.000 0.000 0.271 114 V C 0.557 176.569 176.094 -0.138 0.000 1.040 114 V CA -0.050 62.110 62.300 -0.234 0.000 1.002 114 V CB -0.135 31.349 31.823 -0.566 0.000 1.000 114 V HN 0.681 nan 8.190 nan 0.000 0.477 115 R N 5.508 125.984 120.500 -0.040 0.000 2.609 115 R HA 0.279 4.619 4.340 0.000 0.000 0.271 115 R C 0.054 176.398 176.300 0.073 0.000 1.403 115 R CA -0.055 56.060 56.100 0.026 0.000 1.138 115 R CB -0.009 30.330 30.300 0.064 0.000 1.142 115 R HN 0.671 nan 8.270 nan 0.000 0.559 116 L N 2.692 123.962 121.223 0.078 0.000 2.978 116 L HA 0.157 4.497 4.340 0.000 0.000 0.239 116 L C 0.173 177.132 176.870 0.148 0.000 1.293 116 L CA -0.280 54.674 54.840 0.189 0.000 1.085 116 L CB -0.671 41.543 42.059 0.260 0.000 1.432 116 L HN 0.542 nan 8.230 nan 0.000 0.512 117 D N -1.475 118.987 120.400 0.104 0.000 2.553 117 D HA 0.309 4.949 4.640 0.000 0.000 0.249 117 D C 0.693 177.041 176.300 0.080 0.000 1.062 117 D CA -0.365 53.679 54.000 0.073 0.000 1.085 117 D CB 1.988 42.814 40.800 0.043 0.000 1.350 117 D HN -0.058 nan 8.370 nan 0.000 0.575 118 G N -0.848 107.981 108.800 0.049 0.000 2.651 118 G HA2 0.195 4.155 3.960 0.000 0.000 0.207 118 G HA3 0.195 4.155 3.960 0.000 0.000 0.207 118 G C 1.341 176.242 174.900 0.001 0.000 1.131 118 G CA 0.675 45.806 45.100 0.051 0.000 0.816 118 G HN 0.611 nan 8.290 nan 0.000 0.534 119 A N 1.786 124.558 122.820 -0.080 0.000 1.933 119 A HA -0.040 4.281 4.320 0.000 0.000 0.218 119 A C 2.710 180.386 177.584 0.153 0.000 1.175 119 A CA 2.540 54.494 52.037 -0.138 0.000 0.628 119 A CB -0.840 18.137 19.000 -0.038 0.000 0.814 119 A HN 0.791 nan 8.150 nan 0.000 0.444 120 S N 0.414 116.209 115.700 0.157 0.000 2.387 120 S HA -0.197 4.273 4.470 0.000 0.000 0.230 120 S C 1.820 176.569 174.600 0.248 0.000 1.035 120 S CA 1.694 60.019 58.200 0.208 0.000 1.014 120 S CB -0.895 62.374 63.200 0.115 0.000 0.836 120 S HN 0.481 nan 8.310 nan 0.000 0.466 121 L N 0.760 122.111 121.223 0.214 0.000 2.191 121 L HA -0.074 4.266 4.340 0.000 0.000 0.212 121 L C 2.553 179.527 176.870 0.174 0.000 1.103 121 L CA 1.471 56.425 54.840 0.189 0.000 0.769 121 L CB -0.850 41.319 42.059 0.184 0.000 0.908 121 L HN 0.523 nan 8.230 nan 0.000 0.438 122 H N -1.610 117.427 119.070 -0.054 0.000 2.559 122 H HA -0.032 4.524 4.556 0.000 0.000 0.273 122 H C 1.478 176.498 175.328 -0.514 0.000 1.000 122 H CA 0.661 56.540 56.048 -0.281 0.000 1.195 122 H CB 0.292 29.823 29.762 -0.386 0.000 1.368 122 H HN 0.353 nan 8.280 nan 0.000 0.592 123 F N -0.171 119.802 119.950 0.039 0.000 2.637 123 F HA 0.423 4.950 4.527 0.000 0.000 0.284 123 F C 0.929 176.642 175.800 -0.145 0.000 1.105 123 F CA 0.072 58.034 58.000 -0.064 0.000 1.356 123 F CB 0.978 39.920 39.000 -0.096 0.000 1.096 123 F HN -0.027 nan 8.300 nan 0.000 0.616 124 A N 0.206 123.048 122.820 0.035 0.000 2.594 124 A HA 0.580 4.900 4.320 0.000 0.000 0.296 124 A C -2.793 174.818 177.584 0.044 0.000 1.061 124 A CA -1.363 50.631 52.037 -0.071 0.000 0.689 124 A CB 0.545 19.317 19.000 -0.379 0.000 1.280 124 A HN -0.186 nan 8.150 nan 0.000 0.406 125 P HA 0.107 nan 4.420 nan 0.000 0.271 125 P C 0.865 178.249 177.300 0.140 0.000 1.233 125 P CA -0.263 62.893 63.100 0.093 0.000 0.789 125 P CB 0.673 32.426 31.700 0.087 0.000 0.951 126 L N 1.487 122.780 121.223 0.116 0.000 2.127 126 L HA -0.197 4.143 4.340 0.000 0.000 0.211 126 L C 2.276 179.225 176.870 0.131 0.000 1.089 126 L CA 1.840 56.753 54.840 0.121 0.000 0.757 126 L CB -1.214 40.904 42.059 0.097 0.000 0.899 126 L HN 0.448 nan 8.230 nan 0.000 0.434 127 E N -1.021 119.253 120.200 0.124 0.000 2.409 127 E HA -0.244 4.106 4.350 0.000 0.000 0.198 127 E C 0.758 177.428 176.600 0.117 0.000 1.024 127 E CA 0.094 56.555 56.400 0.101 0.000 0.861 127 E CB -0.741 29.006 29.700 0.079 0.000 0.788 127 E HN 0.431 nan 8.360 nan 0.000 0.521 128 F N 4.190 124.163 119.950 0.037 0.000 2.495 128 F HA 0.191 4.718 4.527 0.000 0.000 0.365 128 F C -1.957 173.861 175.800 0.030 0.000 1.090 128 F CA -2.515 55.506 58.000 0.035 0.000 1.235 128 F CB 0.728 39.754 39.000 0.043 0.000 1.119 128 F HN -0.163 nan 8.300 nan 0.000 0.562 129 P HA 0.117 nan 4.420 nan 0.000 0.282 129 P C -1.103 176.249 177.300 0.086 0.000 1.262 129 P CA -0.307 62.735 63.100 -0.098 0.000 0.773 129 P CB 1.170 32.734 31.700 -0.227 0.000 0.879 130 A N 4.263 127.150 122.820 0.112 0.000 3.048 130 A HA 0.224 4.544 4.320 0.000 0.000 0.264 130 A C 0.358 177.979 177.584 0.063 0.000 1.796 130 A CA -0.273 51.833 52.037 0.115 0.000 1.445 130 A CB -1.008 18.032 19.000 0.066 0.000 1.074 130 A HN 0.484 nan 8.150 nan 0.000 0.621 131 V N 1.870 121.829 119.914 0.074 0.000 2.472 131 V HA 0.701 4.821 4.120 0.000 0.000 0.290 131 V C 0.589 176.719 176.094 0.059 0.000 1.037 131 V CA -0.260 62.066 62.300 0.042 0.000 0.908 131 V CB 1.241 33.070 31.823 0.010 0.000 0.985 131 V HN 0.908 nan 8.190 nan 0.000 0.454 132 A N 4.401 127.249 122.820 0.047 0.000 2.386 132 A HA 0.373 4.693 4.320 0.000 0.000 0.248 132 A C 0.144 177.773 177.584 0.075 0.000 1.082 132 A CA -0.027 52.040 52.037 0.050 0.000 0.789 132 A CB 0.107 19.124 19.000 0.029 0.000 1.025 132 A HN 1.091 nan 8.150 nan 0.000 0.490 133 D N 0.352 120.798 120.400 0.078 0.000 2.424 133 D HA 0.078 4.719 4.640 0.000 0.000 0.244 133 D C 0.666 177.035 176.300 0.115 0.000 1.134 133 D CA -0.007 54.055 54.000 0.105 0.000 0.881 133 D CB 0.150 41.005 40.800 0.091 0.000 1.191 133 D HN 0.411 nan 8.370 nan 0.000 0.445 134 F N 2.754 122.714 119.950 0.017 0.000 2.102 134 F HA -0.106 4.421 4.527 0.000 0.000 0.298 134 F C 1.926 177.732 175.800 0.010 0.000 1.105 134 F CA 1.420 59.427 58.000 0.011 0.000 1.239 134 F CB 0.076 39.080 39.000 0.008 0.000 0.991 134 F HN 0.548 nan 8.300 nan 0.000 0.474 135 E N -0.478 119.737 120.200 0.024 0.000 2.058 135 E HA -0.258 4.092 4.350 0.000 0.000 0.194 135 E C 2.329 178.858 176.600 -0.119 0.000 0.997 135 E CA 1.715 58.072 56.400 -0.072 0.000 0.801 135 E CB -0.458 29.265 29.700 0.039 0.000 0.746 135 E HN 0.460 nan 8.360 nan 0.000 0.450 136 C N 0.221 119.486 119.300 -0.058 0.000 2.432 136 C HA -0.117 4.343 4.460 0.000 0.000 0.277 136 C C 2.850 177.786 174.990 -0.090 0.000 1.249 136 C CA 1.178 60.166 59.018 -0.049 0.000 1.725 136 C CB -1.003 26.736 27.740 -0.001 0.000 2.028 136 C HN 0.520 nan 8.230 nan 0.000 0.477 137 T N 0.456 114.938 114.554 -0.120 0.000 2.746 137 T HA -0.172 4.178 4.350 0.000 0.000 0.267 137 T C 1.811 176.391 174.700 -0.201 0.000 1.039 137 T CA 2.173 64.191 62.100 -0.136 0.000 1.142 137 T CB -0.549 68.245 68.868 -0.122 0.000 0.866 137 T HN 0.583 nan 8.240 nan 0.000 0.444 138 T N 1.900 116.247 114.554 -0.345 0.000 2.720 138 T HA -0.060 4.290 4.350 0.000 0.000 0.268 138 T C 2.376 176.966 174.700 -0.184 0.000 1.037 138 T CA 1.223 63.121 62.100 -0.336 0.000 1.144 138 T CB -0.559 68.004 68.868 -0.508 0.000 0.864 138 T HN 0.445 nan 8.240 nan 0.000 0.444 139 A N 0.987 123.719 122.820 -0.147 0.000 1.902 139 A HA -0.013 4.308 4.320 0.000 0.000 0.217 139 A C 2.296 179.836 177.584 -0.074 0.000 1.181 139 A CA 1.300 53.283 52.037 -0.090 0.000 0.623 139 A CB -0.822 18.139 19.000 -0.066 0.000 0.818 139 A HN 0.473 nan 8.150 nan 0.000 0.443 140 L N -0.826 120.351 121.223 -0.076 0.000 2.027 140 L HA -0.140 4.200 4.340 0.000 0.000 0.206 140 L C 2.559 179.389 176.870 -0.067 0.000 1.074 140 L CA 1.019 55.822 54.840 -0.061 0.000 0.745 140 L CB -0.544 41.483 42.059 -0.053 0.000 0.898 140 L HN 0.235 nan 8.230 nan 0.000 0.433 141 V N -0.144 119.722 119.914 -0.080 0.000 2.287 141 V HA -0.320 3.800 4.120 0.000 0.000 0.248 141 V C 2.410 178.464 176.094 -0.068 0.000 1.053 141 V CA 1.978 64.234 62.300 -0.075 0.000 1.027 141 V CB -0.395 31.378 31.823 -0.083 0.000 0.646 141 V HN 0.442 nan 8.190 nan 0.000 0.447 142 E N -0.317 119.842 120.200 -0.070 0.000 2.072 142 E HA -0.142 4.208 4.350 0.000 0.000 0.191 142 E C 2.337 178.910 176.600 -0.045 0.000 0.985 142 E CA 1.152 57.519 56.400 -0.055 0.000 0.801 142 E CB -0.361 29.306 29.700 -0.054 0.000 0.750 142 E HN 0.582 nan 8.360 nan 0.000 0.452 143 A N 1.367 124.159 122.820 -0.045 0.000 1.892 143 A HA -0.242 4.078 4.320 0.000 0.000 0.218 143 A C 2.371 179.932 177.584 -0.038 0.000 1.188 143 A CA 2.046 54.062 52.037 -0.036 0.000 0.631 143 A CB -0.821 18.159 19.000 -0.035 0.000 0.822 143 A HN 0.332 nan 8.150 nan 0.000 0.447 144 A N -0.894 121.894 122.820 -0.054 0.000 1.969 144 A HA -0.118 4.202 4.320 0.000 0.000 0.218 144 A C 2.105 179.651 177.584 -0.063 0.000 1.169 144 A CA 1.940 53.933 52.037 -0.073 0.000 0.635 144 A CB -0.376 18.568 19.000 -0.093 0.000 0.810 144 A HN 0.553 nan 8.150 nan 0.000 0.445 145 K N 0.235 120.603 120.400 -0.052 0.000 2.057 145 K HA -0.123 4.197 4.320 0.000 0.000 0.206 145 K C 2.315 178.900 176.600 -0.025 0.000 1.050 145 K CA 1.565 57.828 56.287 -0.041 0.000 0.935 145 K CB -0.146 32.331 32.500 -0.038 0.000 0.715 145 K HN 0.611 nan 8.250 nan 0.000 0.439 146 S N 0.602 116.289 115.700 -0.021 0.000 2.453 146 S HA -0.110 4.360 4.470 0.000 0.000 0.231 146 S C 1.771 176.371 174.600 0.001 0.000 1.005 146 S CA 0.900 59.093 58.200 -0.011 0.000 0.949 146 S CB -0.445 62.748 63.200 -0.012 0.000 0.774 146 S HN 0.478 nan 8.310 nan 0.000 0.510 147 I N -1.976 118.597 120.570 0.006 0.000 3.883 147 I HA 0.586 4.757 4.170 0.000 0.000 0.326 147 I C 1.394 177.546 176.117 0.057 0.000 1.283 147 I CA 0.422 61.743 61.300 0.035 0.000 1.161 147 I CB -0.080 37.953 38.000 0.055 0.000 1.012 147 I HN 0.318 nan 8.210 nan 0.000 0.421 148 G N 1.142 109.955 108.800 0.023 0.000 2.176 148 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 148 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 148 G C 0.593 175.507 174.900 0.022 0.000 0.979 148 G CA -0.003 45.111 45.100 0.024 0.000 0.641 148 G HN 1.023 nan 8.290 nan 0.000 0.530 149 A N 0.491 123.304 122.820 -0.011 0.000 2.531 149 A HA 0.550 4.870 4.320 0.000 0.000 0.236 149 A C 1.068 178.582 177.584 -0.118 0.000 1.062 149 A CA 1.507 53.468 52.037 -0.127 0.000 0.760 149 A CB 0.185 18.919 19.000 -0.444 0.000 0.995 149 A HN 1.874 nan 8.150 nan 0.000 0.501 150 T N 1.621 116.115 114.554 -0.101 0.000 2.737 150 T HA 0.490 4.840 4.350 0.000 0.000 0.296 150 T C 0.057 174.619 174.700 -0.230 0.000 0.922 150 T CA 0.073 62.092 62.100 -0.134 0.000 1.079 150 T CB -0.343 68.481 68.868 -0.073 0.000 0.892 150 T HN 0.591 nan 8.240 nan 0.000 0.514 151 T N 5.279 119.649 114.554 -0.307 0.000 2.887 151 T HA 0.464 4.814 4.350 0.000 0.000 0.288 151 T C -0.927 173.505 174.700 -0.445 0.000 1.021 151 T CA -0.749 61.179 62.100 -0.288 0.000 1.000 151 T CB 0.970 69.739 68.868 -0.164 0.000 1.034 151 T HN 0.711 nan 8.240 nan 0.000 0.467 152 H N 0.809 119.868 119.070 -0.018 0.000 2.529 152 H HA 0.558 5.114 4.556 0.000 0.000 0.348 152 H C -1.029 174.293 175.328 -0.010 0.000 1.079 152 H CA -0.531 55.519 56.048 0.004 0.000 1.198 152 H CB 1.831 31.602 29.762 0.015 0.000 1.521 152 H HN 0.247 nan 8.280 nan 0.000 0.514 153 V N 2.320 122.297 119.914 0.104 0.000 2.417 153 V HA 0.707 4.827 4.120 0.000 0.000 0.291 153 V C 0.517 176.643 176.094 0.053 0.000 1.024 153 V CA -0.214 62.117 62.300 0.050 0.000 0.861 153 V CB 1.400 33.235 31.823 0.020 0.000 0.985 153 V HN 1.084 nan 8.190 nan 0.000 0.436 154 G N 3.101 111.919 108.800 0.030 0.000 2.348 154 G HA2 0.428 4.388 3.960 0.000 0.000 0.296 154 G HA3 0.428 4.388 3.960 0.000 0.000 0.296 154 G C -1.446 173.450 174.900 -0.007 0.000 1.258 154 G CA -0.502 44.609 45.100 0.018 0.000 0.868 154 G HN 0.475 nan 8.290 nan 0.000 0.488 155 V N 0.693 120.594 119.914 -0.020 0.000 2.583 155 V HA 0.587 4.707 4.120 0.000 0.000 0.287 155 V C 0.385 176.425 176.094 -0.090 0.000 1.051 155 V CA 0.013 62.283 62.300 -0.050 0.000 1.010 155 V CB 1.303 33.096 31.823 -0.049 0.000 0.988 155 V HN 0.746 nan 8.190 nan 0.000 0.478 156 T N 3.676 118.164 114.554 -0.111 0.000 2.829 156 T HA 0.634 4.984 4.350 0.000 0.000 0.280 156 T C -0.026 174.541 174.700 -0.221 0.000 0.999 156 T CA -0.265 61.746 62.100 -0.149 0.000 0.983 156 T CB 1.591 70.403 68.868 -0.094 0.000 0.968 156 T HN 0.914 nan 8.240 nan 0.000 0.446 157 A N 2.369 124.996 122.820 -0.321 0.000 2.302 157 A HA 0.602 4.922 4.320 0.000 0.000 0.295 157 A C 0.366 177.886 177.584 -0.108 0.000 1.235 157 A CA -0.407 51.399 52.037 -0.385 0.000 0.876 157 A CB 0.321 18.893 19.000 -0.713 0.000 1.133 157 A HN 0.625 nan 8.150 nan 0.000 0.533 158 S N 1.973 117.624 115.700 -0.081 0.000 2.498 158 S HA 0.541 5.011 4.470 0.000 0.000 0.324 158 S C -0.117 174.494 174.600 0.017 0.000 1.071 158 S CA -0.313 57.880 58.200 -0.012 0.000 1.113 158 S CB 0.395 63.579 63.200 -0.026 0.000 0.976 158 S HN 1.055 nan 8.310 nan 0.000 0.462 159 S N 3.311 119.023 115.700 0.021 0.000 2.501 159 S HA 0.392 4.862 4.470 0.000 0.000 0.301 159 S C 0.365 174.948 174.600 -0.029 0.000 1.096 159 S CA -0.603 57.592 58.200 -0.009 0.000 1.063 159 S CB 1.350 64.482 63.200 -0.114 0.000 1.042 159 S HN 0.659 nan 8.310 nan 0.000 0.494 160 D N 1.940 122.331 120.400 -0.015 0.000 2.348 160 D HA 0.103 4.744 4.640 0.000 0.000 0.216 160 D C 0.809 177.093 176.300 -0.027 0.000 0.970 160 D CA 0.941 54.937 54.000 -0.007 0.000 0.889 160 D CB 0.148 40.961 40.800 0.022 0.000 0.912 160 D HN 0.741 nan 8.370 nan 0.000 0.524 161 T N -3.816 110.687 114.554 -0.085 0.000 2.930 161 T HA 0.305 4.655 4.350 0.000 0.000 0.290 161 T C 0.529 175.170 174.700 -0.099 0.000 1.052 161 T CA -0.891 61.172 62.100 -0.062 0.000 1.017 161 T CB 1.297 70.113 68.868 -0.086 0.000 1.137 161 T HN -0.106 nan 8.240 nan 0.000 0.511 162 F N -0.318 119.512 119.950 -0.201 0.000 2.473 162 F HA 0.225 4.752 4.527 0.000 0.000 0.294 162 F C 0.992 176.477 175.800 -0.525 0.000 1.103 162 F CA 0.570 58.340 58.000 -0.383 0.000 1.442 162 F CB 0.005 38.731 39.000 -0.457 0.000 1.097 162 F HN 0.652 nan 8.300 nan 0.000 0.547 163 Y N 0.755 121.021 120.300 -0.058 0.000 2.296 163 Y HA 0.167 4.717 4.550 0.000 0.000 0.271 163 Y C -0.479 175.255 175.900 -0.278 0.000 1.102 163 Y CA 0.463 58.487 58.100 -0.126 0.000 1.147 163 Y CB -1.973 36.497 38.460 0.017 0.000 1.070 163 Y HN -0.204 nan 8.280 nan 0.000 0.495 164 P HA -0.069 nan 4.420 nan 0.000 0.216 164 P C 1.516 178.534 177.300 -0.469 0.000 1.153 164 P CA 2.174 65.131 63.100 -0.239 0.000 0.844 164 P CB -0.180 31.438 31.700 -0.138 0.000 0.787 165 G N -0.089 108.310 108.800 -0.669 0.000 2.509 165 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 165 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 165 G C 1.355 175.813 174.900 -0.738 0.000 1.124 165 G CA 0.254 44.678 45.100 -1.126 0.000 0.776 165 G HN 0.371 nan 8.290 nan 0.000 0.547 166 Q N -0.499 118.853 119.800 -0.746 0.000 2.204 166 Q HA 0.203 4.544 4.340 0.000 0.000 0.209 166 Q C 0.087 175.754 176.000 -0.555 0.000 0.861 166 Q CA -0.301 54.822 55.803 -1.133 0.000 0.971 166 Q CB 0.381 28.355 28.738 -1.272 0.000 1.095 166 Q HN 0.543 nan 8.270 nan 0.000 0.486 167 E N 1.481 121.481 120.200 -0.333 0.000 2.294 167 E HA -0.249 4.101 4.350 0.000 0.000 0.228 167 E C -0.809 175.653 176.600 -0.231 0.000 1.253 167 E CA 0.195 56.455 56.400 -0.233 0.000 0.716 167 E CB -0.361 29.354 29.700 0.025 0.000 1.184 167 E HN 0.344 nan 8.360 nan 0.000 0.374 168 R N -0.068 120.278 120.500 -0.257 0.000 2.298 168 R HA 0.148 4.488 4.340 0.000 0.000 0.310 168 R C 0.356 176.584 176.300 -0.120 0.000 1.068 168 R CA -0.034 56.012 56.100 -0.090 0.000 0.957 168 R CB 0.438 30.718 30.300 -0.033 0.000 1.003 168 R HN 0.204 nan 8.270 nan 0.000 0.454 169 Y N -0.357 119.981 120.300 0.062 0.000 2.458 169 Y HA 0.013 4.563 4.550 0.000 0.000 0.254 169 Y C 0.854 176.788 175.900 0.056 0.000 1.120 169 Y CA -0.037 58.095 58.100 0.054 0.000 1.282 169 Y CB 0.499 38.980 38.460 0.034 0.000 1.109 169 Y HN 0.500 nan 8.280 nan 0.000 0.526 170 D N 1.560 122.087 120.400 0.212 0.000 2.801 170 D HA 0.066 4.706 4.640 0.000 0.000 0.232 170 D C -0.011 176.360 176.300 0.118 0.000 1.128 170 D CA 0.206 54.297 54.000 0.152 0.000 1.003 170 D CB -0.296 40.590 40.800 0.144 0.000 1.110 170 D HN 0.239 nan 8.370 nan 0.000 0.477 171 T N -2.505 112.092 114.554 0.071 0.000 2.888 171 T HA 0.161 4.511 4.350 0.000 0.000 0.288 171 T C 1.055 175.760 174.700 0.009 0.000 1.063 171 T CA -0.853 61.240 62.100 -0.012 0.000 1.010 171 T CB 0.689 69.534 68.868 -0.038 0.000 1.214 171 T HN 0.078 nan 8.240 nan 0.000 0.533 172 Y N 1.725 121.956 120.300 -0.114 0.000 2.102 172 Y HA -0.198 4.352 4.550 0.000 0.000 0.280 172 Y C 2.633 178.513 175.900 -0.034 0.000 1.178 172 Y CA 2.848 60.904 58.100 -0.073 0.000 1.146 172 Y CB -0.523 37.883 38.460 -0.091 0.000 0.968 172 Y HN 0.758 nan 8.280 nan 0.000 0.504 173 S N -1.441 114.174 115.700 -0.141 0.000 2.470 173 S HA 0.224 4.694 4.470 0.000 0.000 0.222 173 S C 1.844 176.395 174.600 -0.082 0.000 1.024 173 S CA 0.516 58.603 58.200 -0.188 0.000 0.931 173 S CB -0.336 62.865 63.200 0.003 0.000 0.791 173 S HN 1.066 nan 8.310 nan 0.000 0.513 174 G N 2.162 110.958 108.800 -0.007 0.000 2.153 174 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 174 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 174 G C -0.003 174.995 174.900 0.162 0.000 0.994 174 G CA 0.430 45.578 45.100 0.079 0.000 0.698 174 G HN 0.981 nan 8.290 nan 0.000 0.521 175 R N -1.454 119.105 120.500 0.098 0.000 2.778 175 R HA 0.822 5.162 4.340 0.000 0.000 0.277 175 R C -0.949 175.367 176.300 0.027 0.000 0.977 175 R CA -1.105 55.072 56.100 0.129 0.000 0.950 175 R CB 2.263 32.619 30.300 0.093 0.000 1.165 175 R HN 0.180 nan 8.270 nan 0.000 0.474 176 V N 2.508 122.439 119.914 0.029 0.000 2.448 176 V HA 0.188 4.308 4.120 0.000 0.000 0.295 176 V C 0.187 176.337 176.094 0.093 0.000 1.025 176 V CA -1.065 61.208 62.300 -0.046 0.000 0.859 176 V CB 1.762 33.424 31.823 -0.268 0.000 0.988 176 V HN 0.676 nan 8.190 nan 0.000 0.431 177 V N 6.476 126.466 119.914 0.128 0.000 2.872 177 V HA -0.084 4.036 4.120 0.000 0.000 0.302 177 V C 1.984 178.186 176.094 0.180 0.000 1.166 177 V CA 1.138 63.539 62.300 0.168 0.000 1.298 177 V CB 0.563 32.516 31.823 0.215 0.000 0.894 177 V HN 1.009 nan 8.190 nan 0.000 0.509 178 R N 3.868 124.445 120.500 0.129 0.000 2.134 178 R HA -0.280 4.060 4.340 0.000 0.000 0.248 178 R C 1.973 178.311 176.300 0.062 0.000 1.143 178 R CA 2.800 58.955 56.100 0.090 0.000 0.957 178 R CB -0.660 29.679 30.300 0.066 0.000 0.867 178 R HN 1.009 nan 8.270 nan 0.000 0.441 179 H N -0.988 118.060 119.070 -0.037 0.000 2.400 179 H HA -0.190 4.366 4.556 0.000 0.000 0.295 179 H C 1.234 176.368 175.328 -0.323 0.000 1.118 179 H CA 2.585 58.508 56.048 -0.208 0.000 1.256 179 H CB -0.215 29.355 29.762 -0.319 0.000 1.365 179 H HN 0.312 nan 8.280 nan 0.000 0.502 180 F N -0.282 119.694 119.950 0.043 0.000 2.721 180 F HA 0.215 4.742 4.527 0.000 0.000 0.301 180 F C 0.912 176.700 175.800 -0.021 0.000 1.096 180 F CA -0.266 57.737 58.000 0.006 0.000 1.308 180 F CB 0.358 39.402 39.000 0.074 0.000 1.086 180 F HN -0.181 nan 8.300 nan 0.000 0.587 181 K N 0.939 121.417 120.400 0.129 0.000 2.436 181 K HA 0.167 4.487 4.320 0.000 0.000 0.282 181 K C 1.119 177.749 176.600 0.051 0.000 1.044 181 K CA 0.889 57.254 56.287 0.129 0.000 1.028 181 K CB 0.101 32.668 32.500 0.112 0.000 0.919 181 K HN 0.401 nan 8.250 nan 0.000 0.474 182 G N 2.161 111.013 108.800 0.087 0.000 2.155 182 G HA2 -0.340 3.620 3.960 0.000 0.000 0.257 182 G HA3 -0.340 3.620 3.960 0.000 0.000 0.257 182 G C 0.883 175.726 174.900 -0.095 0.000 0.983 182 G CA 0.853 45.957 45.100 0.007 0.000 0.676 182 G HN 0.698 nan 8.290 nan 0.000 0.528 183 S N -0.782 114.869 115.700 -0.082 0.000 2.383 183 S HA 0.025 4.495 4.470 0.000 0.000 0.227 183 S C 2.255 176.621 174.600 -0.391 0.000 1.026 183 S CA 1.603 59.618 58.200 -0.309 0.000 0.981 183 S CB -0.257 62.936 63.200 -0.012 0.000 0.818 183 S HN 0.672 nan 8.310 nan 0.000 0.472 184 M N 1.434 121.055 119.600 0.035 0.000 2.159 184 M HA -0.079 4.401 4.480 0.000 0.000 0.263 184 M C 2.354 178.676 176.300 0.036 0.000 1.063 184 M CA 1.962 57.376 55.300 0.191 0.000 1.110 184 M CB -0.261 32.525 32.600 0.311 0.000 1.374 184 M HN 0.528 nan 8.290 nan 0.000 0.411 185 E N 0.043 120.229 120.200 -0.022 0.000 2.085 185 E HA -0.238 4.112 4.350 0.000 0.000 0.194 185 E C 1.819 178.362 176.600 -0.096 0.000 0.994 185 E CA 1.365 57.741 56.400 -0.040 0.000 0.801 185 E CB 0.012 29.688 29.700 -0.039 0.000 0.743 185 E HN 0.538 nan 8.360 nan 0.000 0.453 186 E N -0.287 119.768 120.200 -0.241 0.000 2.072 186 E HA -0.173 4.177 4.350 0.000 0.000 0.191 186 E C 1.859 178.357 176.600 -0.170 0.000 0.985 186 E CA 1.108 57.325 56.400 -0.304 0.000 0.801 186 E CB -0.262 29.109 29.700 -0.549 0.000 0.750 186 E HN 0.501 nan 8.360 nan 0.000 0.452 187 W N 1.485 122.778 121.300 -0.012 0.000 2.358 187 W HA -0.170 4.490 4.660 0.000 0.000 0.303 187 W C 2.562 179.042 176.519 -0.065 0.000 1.208 187 W CA 0.192 57.505 57.345 -0.052 0.000 1.274 187 W CB -0.265 29.125 29.460 -0.116 0.000 1.138 187 W HN 0.150 nan 8.180 nan 0.000 0.515 188 Q N 0.407 120.294 119.800 0.145 0.000 2.030 188 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 188 Q C 2.520 178.556 176.000 0.059 0.000 0.986 188 Q CA 1.917 57.762 55.803 0.069 0.000 0.843 188 Q CB -0.633 28.128 28.738 0.039 0.000 0.904 188 Q HN 0.335 nan 8.270 nan 0.000 0.420 189 A N 0.525 123.369 122.820 0.040 0.000 1.972 189 A HA -0.156 4.164 4.320 0.000 0.000 0.219 189 A C 1.847 179.459 177.584 0.047 0.000 1.169 189 A CA 1.360 53.413 52.037 0.027 0.000 0.635 189 A CB -0.399 18.600 19.000 -0.002 0.000 0.810 189 A HN 0.334 nan 8.150 nan 0.000 0.446 190 M N -1.139 118.510 119.600 0.083 0.000 2.618 190 M HA 0.183 4.663 4.480 0.000 0.000 0.240 190 M C 1.309 177.658 176.300 0.082 0.000 1.123 190 M CA 0.712 56.071 55.300 0.098 0.000 1.060 190 M CB 0.159 32.861 32.600 0.170 0.000 1.535 190 M HN 0.603 nan 8.290 nan 0.000 0.507 191 G N 0.603 109.446 108.800 0.072 0.000 2.162 191 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 191 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 191 G C 0.127 175.047 174.900 0.033 0.000 0.976 191 G CA -0.104 45.030 45.100 0.056 0.000 0.655 191 G HN 0.330 nan 8.290 nan 0.000 0.533 192 V N 1.563 121.495 119.914 0.030 0.000 2.694 192 V HA 0.102 4.222 4.120 0.000 0.000 0.306 192 V C 1.917 177.960 176.094 -0.085 0.000 1.054 192 V CA 1.339 63.612 62.300 -0.046 0.000 1.161 192 V CB 1.065 32.837 31.823 -0.084 0.000 0.916 192 V HN 0.413 nan 8.190 nan 0.000 0.490 193 M N 3.098 122.630 119.600 -0.113 0.000 2.287 193 M HA 0.090 4.570 4.480 0.000 0.000 0.266 193 M C 0.628 176.818 176.300 -0.182 0.000 1.079 193 M CA 1.098 56.312 55.300 -0.142 0.000 1.146 193 M CB -0.008 32.525 32.600 -0.112 0.000 1.374 193 M HN 0.971 nan 8.290 nan 0.000 0.435 194 N N -1.794 116.779 118.700 -0.212 0.000 3.127 194 N HA 0.144 4.884 4.740 0.000 0.000 0.239 194 N C -2.025 173.330 175.510 -0.259 0.000 1.407 194 N CA -0.654 52.275 53.050 -0.202 0.000 0.891 194 N CB 1.098 39.521 38.487 -0.106 0.000 1.447 194 N HN -0.114 nan 8.380 nan 0.000 0.507 195 Y N 0.050 120.292 120.300 -0.097 0.000 2.360 195 Y HA 0.487 5.037 4.550 0.000 0.000 0.337 195 Y C 0.436 176.273 175.900 -0.106 0.000 1.039 195 Y CA -0.029 57.999 58.100 -0.120 0.000 1.109 195 Y CB 1.429 39.800 38.460 -0.148 0.000 1.201 195 Y HN 0.812 nan 8.280 nan 0.000 0.458 196 E N 0.024 120.282 120.200 0.096 0.000 2.394 196 E HA 0.488 4.838 4.350 0.000 0.000 0.266 196 E C -1.092 175.523 176.600 0.025 0.000 1.065 196 E CA -0.696 55.729 56.400 0.041 0.000 0.885 196 E CB 1.070 30.784 29.700 0.022 0.000 1.659 196 E HN 0.447 nan 8.360 nan 0.000 0.462 197 M N -0.546 119.065 119.600 0.018 0.000 2.289 197 M HA 0.320 4.800 4.480 0.000 0.000 0.335 197 M C -0.089 176.213 176.300 0.004 0.000 0.961 197 M CA 0.271 55.577 55.300 0.010 0.000 1.018 197 M CB 0.656 33.269 32.600 0.021 0.000 1.678 197 M HN 0.549 nan 8.290 nan 0.000 0.589 198 E N -0.925 119.276 120.200 0.000 0.000 2.535 198 E HA 0.064 4.415 4.350 0.000 0.000 0.216 198 E C 1.789 178.376 176.600 -0.022 0.000 0.845 198 E CA 0.588 56.982 56.400 -0.009 0.000 1.306 198 E CB 0.343 30.040 29.700 -0.004 0.000 1.291 198 E HN 0.292 nan 8.360 nan 0.000 0.635 199 S N 0.991 116.680 115.700 -0.018 0.000 2.382 199 S HA -0.151 4.319 4.470 0.000 0.000 0.228 199 S C 2.223 176.805 174.600 -0.029 0.000 1.027 199 S CA 1.069 59.255 58.200 -0.024 0.000 0.991 199 S CB -0.351 62.837 63.200 -0.021 0.000 0.823 199 S HN 0.235 nan 8.310 nan 0.000 0.469 200 A N 1.887 124.694 122.820 -0.022 0.000 1.865 200 A HA -0.069 4.251 4.320 0.000 0.000 0.217 200 A C 2.492 180.064 177.584 -0.020 0.000 1.191 200 A CA 2.296 54.328 52.037 -0.010 0.000 0.623 200 A CB -1.798 17.204 19.000 0.004 0.000 0.826 200 A HN 0.574 nan 8.150 nan 0.000 0.444 201 T N 0.010 114.544 114.554 -0.033 0.000 2.674 201 T HA -0.144 4.206 4.350 0.000 0.000 0.265 201 T C 1.881 176.478 174.700 -0.172 0.000 1.039 201 T CA 1.566 63.621 62.100 -0.074 0.000 1.150 201 T CB -0.463 68.374 68.868 -0.052 0.000 0.864 201 T HN 0.354 nan 8.240 nan 0.000 0.427 202 L N 1.085 122.223 121.223 -0.142 0.000 1.970 202 L HA -0.043 4.297 4.340 0.000 0.000 0.212 202 L C 2.214 178.977 176.870 -0.179 0.000 1.071 202 L CA 1.755 56.482 54.840 -0.188 0.000 0.751 202 L CB -0.710 41.278 42.059 -0.117 0.000 0.889 202 L HN 0.252 nan 8.230 nan 0.000 0.432 203 L N -1.368 119.799 121.223 -0.092 0.000 2.056 203 L HA -0.177 4.163 4.340 0.000 0.000 0.207 203 L C 2.390 179.241 176.870 -0.032 0.000 1.078 203 L CA 1.668 56.483 54.840 -0.041 0.000 0.749 203 L CB -1.279 40.782 42.059 0.003 0.000 0.901 203 L HN 0.300 nan 8.230 nan 0.000 0.433 204 T N 0.778 115.308 114.554 -0.041 0.000 2.708 204 T HA -0.206 4.144 4.350 0.000 0.000 0.266 204 T C 1.878 176.465 174.700 -0.188 0.000 1.037 204 T CA 1.957 64.046 62.100 -0.019 0.000 1.146 204 T CB -0.233 68.646 68.868 0.018 0.000 0.865 204 T HN 0.451 nan 8.240 nan 0.000 0.435 205 M N 0.061 119.421 119.600 -0.400 0.000 2.229 205 M HA 0.005 4.485 4.480 0.000 0.000 0.264 205 M C 2.219 178.273 176.300 -0.410 0.000 1.063 205 M CA 1.451 56.316 55.300 -0.725 0.000 1.114 205 M CB -1.010 30.652 32.600 -1.563 0.000 1.387 205 M HN 0.174 nan 8.290 nan 0.000 0.420 206 C N 1.339 120.468 119.300 -0.285 0.000 2.486 206 C HA 0.197 4.657 4.460 0.000 0.000 0.279 206 C C 3.278 178.249 174.990 -0.033 0.000 1.302 206 C CA 0.895 59.823 59.018 -0.150 0.000 1.720 206 C CB -1.090 26.584 27.740 -0.109 0.000 2.030 206 C HN 0.759 nan 8.230 nan 0.000 0.490 207 A N 1.064 123.896 122.820 0.020 0.000 2.019 207 A HA -0.128 4.192 4.320 0.000 0.000 0.219 207 A C 2.156 179.833 177.584 0.154 0.000 1.164 207 A CA 2.140 54.269 52.037 0.153 0.000 0.644 207 A CB -0.576 18.611 19.000 0.311 0.000 0.805 207 A HN 0.702 nan 8.150 nan 0.000 0.449 208 S N -1.924 113.737 115.700 -0.063 0.000 2.556 208 S HA 0.179 4.649 4.470 0.000 0.000 0.216 208 S C 0.861 175.416 174.600 -0.075 0.000 0.970 208 S CA 0.167 58.239 58.200 -0.213 0.000 0.912 208 S CB 0.073 62.925 63.200 -0.581 0.000 0.790 208 S HN 0.617 nan 8.310 nan 0.000 0.504 209 Q N 0.527 120.310 119.800 -0.029 0.000 2.084 209 Q HA 0.343 4.684 4.340 0.000 0.000 0.230 209 Q C 0.530 176.550 176.000 0.034 0.000 0.806 209 Q CA -0.061 55.745 55.803 0.005 0.000 1.083 209 Q CB 0.961 29.696 28.738 -0.005 0.000 1.208 209 Q HN 0.610 nan 8.270 nan 0.000 0.462 210 G N 1.700 110.530 108.800 0.050 0.000 2.305 210 G HA2 -0.277 3.683 3.960 0.000 0.000 0.287 210 G HA3 -0.277 3.683 3.960 0.000 0.000 0.287 210 G C -0.204 174.742 174.900 0.077 0.000 1.036 210 G CA 0.398 45.537 45.100 0.065 0.000 0.887 210 G HN 0.287 nan 8.290 nan 0.000 0.505 211 L N -0.518 120.755 121.223 0.084 0.000 2.346 211 L HA 0.550 4.890 4.340 0.000 0.000 0.276 211 L C 0.944 177.899 176.870 0.141 0.000 1.006 211 L CA -1.117 53.807 54.840 0.140 0.000 0.817 211 L CB 1.528 43.703 42.059 0.193 0.000 1.272 211 L HN 0.085 nan 8.230 nan 0.000 0.421 212 R N 2.376 122.967 120.500 0.152 0.000 2.347 212 R HA 0.621 4.961 4.340 0.000 0.000 0.304 212 R C -0.437 175.966 176.300 0.171 0.000 1.072 212 R CA -0.274 55.903 56.100 0.127 0.000 0.980 212 R CB 0.955 31.308 30.300 0.087 0.000 0.986 212 R HN 0.675 nan 8.270 nan 0.000 0.448 213 A N 1.862 124.756 122.820 0.124 0.000 2.386 213 A HA 0.778 5.098 4.320 0.000 0.000 0.311 213 A C -0.463 177.163 177.584 0.070 0.000 1.068 213 A CA -0.636 51.472 52.037 0.118 0.000 0.743 213 A CB 2.108 21.147 19.000 0.065 0.000 1.258 213 A HN 0.749 nan 8.150 nan 0.000 0.429 214 G N -0.095 108.743 108.800 0.063 0.000 2.574 214 G HA2 0.661 4.621 3.960 0.000 0.000 0.299 214 G HA3 0.661 4.621 3.960 0.000 0.000 0.299 214 G C -1.136 173.779 174.900 0.025 0.000 1.298 214 G CA -0.557 44.560 45.100 0.028 0.000 0.952 214 G HN 1.074 nan 8.290 nan 0.000 0.477 215 M N 2.043 121.647 119.600 0.008 0.000 2.213 215 M HA 0.692 5.172 4.480 0.000 0.000 0.286 215 M C -1.875 174.422 176.300 -0.005 0.000 1.008 215 M CA -0.801 54.502 55.300 0.004 0.000 0.937 215 M CB 1.879 34.479 32.600 -0.000 0.000 1.600 215 M HN 0.666 nan 8.290 nan 0.000 0.450 216 V N 4.178 124.089 119.914 -0.004 0.000 2.925 216 V HA 1.054 5.174 4.120 0.000 0.000 0.311 216 V C -1.516 174.574 176.094 -0.007 0.000 1.104 216 V CA 0.172 62.465 62.300 -0.011 0.000 0.954 216 V CB 1.988 33.800 31.823 -0.020 0.000 1.022 216 V HN 1.209 nan 8.190 nan 0.000 0.427 217 A N 3.563 126.378 122.820 -0.009 0.000 2.594 217 A HA 0.945 5.265 4.320 0.000 0.000 0.291 217 A C -0.280 177.302 177.584 -0.004 0.000 1.105 217 A CA -0.188 51.847 52.037 -0.003 0.000 0.694 217 A CB 1.858 20.859 19.000 0.001 0.000 1.291 217 A HN 1.578 nan 8.150 nan 0.000 0.410 218 G N -0.270 108.534 108.800 0.006 0.000 2.356 218 G HA2 0.538 4.498 3.960 0.000 0.000 0.322 218 G HA3 0.538 4.498 3.960 0.000 0.000 0.322 218 G C -0.643 174.268 174.900 0.018 0.000 1.125 218 G CA -0.385 44.722 45.100 0.013 0.000 0.885 218 G HN 0.897 nan 8.290 nan 0.000 0.467 219 V N 3.019 122.945 119.914 0.020 0.000 2.488 219 V HA 0.170 4.290 4.120 0.000 0.000 0.277 219 V C 1.195 177.303 176.094 0.024 0.000 1.046 219 V CA 0.050 62.359 62.300 0.015 0.000 0.986 219 V CB 0.893 32.720 31.823 0.006 0.000 0.989 219 V HN 0.774 nan 8.190 nan 0.000 0.475 220 I N 3.149 123.734 120.570 0.024 0.000 4.240 220 I HA 0.589 4.759 4.170 0.000 0.000 0.331 220 I C 0.001 176.136 176.117 0.029 0.000 1.381 220 I CA 0.115 61.432 61.300 0.030 0.000 1.136 220 I CB 1.226 39.246 38.000 0.034 0.000 1.137 220 I HN 0.407 nan 8.210 nan 0.000 0.411 221 V N 1.441 121.369 119.914 0.022 0.000 3.000 221 V HA 0.426 4.546 4.120 0.000 0.000 0.300 221 V C -1.780 174.317 176.094 0.004 0.000 1.251 221 V CA -0.517 61.795 62.300 0.020 0.000 0.972 221 V CB 2.266 34.108 31.823 0.031 0.000 1.065 221 V HN 0.354 nan 8.190 nan 0.000 0.431 222 N N 5.299 124.000 118.700 0.001 0.000 2.437 222 N HA 0.363 5.103 4.740 0.000 0.000 0.259 222 N C 0.652 176.164 175.510 0.003 0.000 0.983 222 N CA -0.586 52.457 53.050 -0.012 0.000 0.937 222 N CB 1.597 40.071 38.487 -0.022 0.000 1.122 222 N HN 0.617 nan 8.380 nan 0.000 0.499 223 R N 1.073 121.578 120.500 0.008 0.000 2.285 223 R HA -0.037 4.303 4.340 0.000 0.000 0.213 223 R C 1.325 177.646 176.300 0.034 0.000 1.068 223 R CA 0.826 56.945 56.100 0.031 0.000 1.004 223 R CB -0.621 29.719 30.300 0.067 0.000 0.873 223 R HN 0.665 nan 8.270 nan 0.000 0.467 224 T N -2.708 111.857 114.554 0.018 0.000 3.160 224 T HA 0.028 4.378 4.350 0.000 0.000 0.257 224 T C 1.432 176.144 174.700 0.020 0.000 1.147 224 T CA 0.523 62.635 62.100 0.020 0.000 1.064 224 T CB 0.214 69.087 68.868 0.009 0.000 0.949 224 T HN 0.281 nan 8.240 nan 0.000 0.526 225 Q N -0.160 119.652 119.800 0.020 0.000 2.620 225 Q HA 0.308 4.648 4.340 0.000 0.000 0.232 225 Q C 0.388 176.404 176.000 0.027 0.000 0.836 225 Q CA 0.057 55.872 55.803 0.021 0.000 0.938 225 Q CB 0.663 29.411 28.738 0.016 0.000 1.242 225 Q HN 0.466 nan 8.270 nan 0.000 0.624 226 Q N -0.250 119.568 119.800 0.030 0.000 2.484 226 Q HA 0.290 4.630 4.340 0.000 0.000 0.285 226 Q C -0.011 176.014 176.000 0.041 0.000 1.097 226 Q CA -0.313 55.514 55.803 0.039 0.000 0.802 226 Q CB 2.242 31.004 28.738 0.039 0.000 1.444 226 Q HN 0.057 nan 8.270 nan 0.000 0.429 227 E N 0.042 120.274 120.200 0.054 0.000 2.127 227 E HA 0.087 4.437 4.350 0.000 0.000 0.191 227 E C 0.012 176.645 176.600 0.054 0.000 0.964 227 E CA 0.549 56.977 56.400 0.046 0.000 0.832 227 E CB 0.631 30.379 29.700 0.079 0.000 0.790 227 E HN 0.333 nan 8.360 nan 0.000 0.465 228 I N 2.348 122.973 120.570 0.091 0.000 2.404 228 I HA 0.286 4.456 4.170 0.000 0.000 0.293 228 I C -2.316 173.853 176.117 0.087 0.000 0.992 228 I CA -3.040 58.334 61.300 0.123 0.000 1.149 228 I CB 0.861 38.949 38.000 0.147 0.000 1.315 228 I HN -0.188 nan 8.210 nan 0.000 0.446 229 P HA 0.116 nan 4.420 nan 0.000 0.270 229 P C -0.671 176.658 177.300 0.049 0.000 1.223 229 P CA -0.226 62.910 63.100 0.061 0.000 0.785 229 P CB 0.452 32.190 31.700 0.063 0.000 0.923 230 N N 0.525 119.247 118.700 0.037 0.000 2.498 230 N HA 0.214 4.954 4.740 0.000 0.000 0.287 230 N C 0.983 176.507 175.510 0.023 0.000 1.097 230 N CA -0.367 52.700 53.050 0.028 0.000 0.973 230 N CB 1.135 39.637 38.487 0.024 0.000 1.153 230 N HN 0.349 nan 8.380 nan 0.000 0.472 231 A N 1.443 124.273 122.820 0.017 0.000 2.015 231 A HA -0.186 4.134 4.320 0.000 0.000 0.219 231 A C 1.912 179.501 177.584 0.009 0.000 1.163 231 A CA 1.210 53.253 52.037 0.011 0.000 0.646 231 A CB -0.475 18.529 19.000 0.007 0.000 0.806 231 A HN 0.855 nan 8.150 nan 0.000 0.448 232 E N -0.639 119.567 120.200 0.010 0.000 2.058 232 E HA -0.234 4.116 4.350 0.000 0.000 0.194 232 E C 1.463 178.066 176.600 0.006 0.000 0.997 232 E CA 1.838 58.242 56.400 0.007 0.000 0.801 232 E CB -0.587 29.118 29.700 0.008 0.000 0.746 232 E HN 0.369 nan 8.360 nan 0.000 0.450 233 T N -1.061 113.499 114.554 0.009 0.000 3.174 233 T HA 0.281 4.632 4.350 0.000 0.000 0.269 233 T C 1.381 176.089 174.700 0.013 0.000 1.017 233 T CA -0.318 61.788 62.100 0.010 0.000 0.899 233 T CB -0.179 68.696 68.868 0.013 0.000 1.077 233 T HN 0.125 nan 8.240 nan 0.000 0.552 234 M N 0.248 119.856 119.600 0.012 0.000 2.159 234 M HA -0.005 4.475 4.480 0.000 0.000 0.263 234 M C 2.124 178.430 176.300 0.010 0.000 1.063 234 M CA 1.672 56.981 55.300 0.014 0.000 1.110 234 M CB 0.004 32.610 32.600 0.011 0.000 1.374 234 M HN 0.179 nan 8.290 nan 0.000 0.411 235 K N -0.717 119.685 120.400 0.003 0.000 2.186 235 K HA -0.092 4.229 4.320 0.000 0.000 0.202 235 K C 1.964 178.562 176.600 -0.003 0.000 1.052 235 K CA 0.672 56.957 56.287 -0.004 0.000 0.965 235 K CB -0.023 32.470 32.500 -0.011 0.000 0.746 235 K HN 0.360 nan 8.250 nan 0.000 0.457 236 Q N 0.199 119.997 119.800 -0.003 0.000 2.224 236 Q HA -0.101 4.239 4.340 0.000 0.000 0.203 236 Q C 1.277 177.282 176.000 0.009 0.000 0.970 236 Q CA 1.310 57.105 55.803 -0.013 0.000 0.865 236 Q CB 0.254 28.982 28.738 -0.016 0.000 0.922 236 Q HN 0.258 nan 8.270 nan 0.000 0.445 237 T N 0.048 114.625 114.554 0.038 0.000 2.937 237 T HA -0.091 4.259 4.350 0.000 0.000 0.260 237 T C 1.457 176.207 174.700 0.083 0.000 1.051 237 T CA 0.816 62.966 62.100 0.083 0.000 1.141 237 T CB -0.020 68.887 68.868 0.064 0.000 0.879 237 T HN 0.366 nan 8.240 nan 0.000 0.459 238 E N 1.209 121.435 120.200 0.043 0.000 2.049 238 E HA -0.164 4.186 4.350 0.000 0.000 0.198 238 E C 2.246 178.867 176.600 0.035 0.000 1.007 238 E CA 1.339 57.756 56.400 0.029 0.000 0.809 238 E CB -0.129 29.575 29.700 0.007 0.000 0.749 238 E HN 0.266 nan 8.360 nan 0.000 0.450 239 S N -0.521 115.194 115.700 0.025 0.000 2.419 239 S HA -0.178 4.292 4.470 0.000 0.000 0.235 239 S C 1.592 176.230 174.600 0.064 0.000 1.019 239 S CA 0.885 59.094 58.200 0.015 0.000 0.982 239 S CB -0.352 62.836 63.200 -0.020 0.000 0.789 239 S HN 0.363 nan 8.310 nan 0.000 0.490 240 H N 1.424 120.486 119.070 -0.014 0.000 2.307 240 H HA 0.184 4.740 4.556 0.000 0.000 0.303 240 H C 2.298 177.619 175.328 -0.013 0.000 1.073 240 H CA 1.508 57.549 56.048 -0.012 0.000 1.338 240 H CB -0.756 29.001 29.762 -0.008 0.000 1.389 240 H HN 0.349 nan 8.280 nan 0.000 0.503 241 A N 0.052 122.932 122.820 0.100 0.000 1.969 241 A HA -0.063 4.257 4.320 0.000 0.000 0.218 241 A C 2.833 180.427 177.584 0.017 0.000 1.169 241 A CA 1.351 53.394 52.037 0.011 0.000 0.635 241 A CB -0.797 18.204 19.000 0.001 0.000 0.810 241 A HN 0.270 nan 8.150 nan 0.000 0.445 242 V N -0.011 119.920 119.914 0.028 0.000 2.295 242 V HA -0.292 3.828 4.120 0.000 0.000 0.246 242 V C 2.511 178.612 176.094 0.012 0.000 1.049 242 V CA 2.482 64.788 62.300 0.010 0.000 1.024 242 V CB -0.622 31.200 31.823 -0.002 0.000 0.648 242 V HN 0.610 nan 8.190 nan 0.000 0.447 243 K N -0.326 120.094 120.400 0.033 0.000 2.074 243 K HA -0.200 4.120 4.320 0.000 0.000 0.209 243 K C 1.877 178.490 176.600 0.021 0.000 1.048 243 K CA 1.879 58.186 56.287 0.034 0.000 0.926 243 K CB -0.345 32.196 32.500 0.068 0.000 0.713 243 K HN 0.416 nan 8.250 nan 0.000 0.444 244 I N -0.545 120.035 120.570 0.016 0.000 2.252 244 I HA -0.243 3.927 4.170 0.000 0.000 0.245 244 I C 2.138 178.247 176.117 -0.014 0.000 1.102 244 I CA 0.778 62.072 61.300 -0.010 0.000 1.385 244 I CB -0.192 37.784 38.000 -0.040 0.000 1.064 244 I HN 0.014 nan 8.210 nan 0.000 0.414 245 V N 0.150 120.058 119.914 -0.010 0.000 2.427 245 V HA -0.200 3.920 4.120 0.000 0.000 0.248 245 V C 2.350 178.439 176.094 -0.009 0.000 1.051 245 V CA 1.620 63.915 62.300 -0.009 0.000 1.048 245 V CB 0.129 31.950 31.823 -0.004 0.000 0.666 245 V HN 0.222 nan 8.190 nan 0.000 0.456 246 V N -0.017 119.893 119.914 -0.007 0.000 2.358 246 V HA -0.198 3.922 4.120 0.000 0.000 0.246 246 V C 2.488 178.577 176.094 -0.008 0.000 1.047 246 V CA 2.199 64.495 62.300 -0.007 0.000 1.035 246 V CB -0.622 31.196 31.823 -0.007 0.000 0.658 246 V HN 0.661 nan 8.190 nan 0.000 0.452 247 E N 1.023 121.218 120.200 -0.008 0.000 2.077 247 E HA -0.167 4.183 4.350 0.000 0.000 0.193 247 E C 2.129 178.719 176.600 -0.016 0.000 0.989 247 E CA 1.702 58.096 56.400 -0.010 0.000 0.800 247 E CB -0.516 29.179 29.700 -0.009 0.000 0.746 247 E HN 0.484 nan 8.360 nan 0.000 0.452 248 A N 0.886 123.694 122.820 -0.020 0.000 1.902 248 A HA -0.079 4.241 4.320 0.000 0.000 0.217 248 A C 2.462 180.032 177.584 -0.022 0.000 1.181 248 A CA 2.209 54.230 52.037 -0.026 0.000 0.623 248 A CB -1.105 17.877 19.000 -0.029 0.000 0.818 248 A HN 0.402 nan 8.150 nan 0.000 0.443 249 A N -0.387 122.422 122.820 -0.018 0.000 1.883 249 A HA -0.203 4.117 4.320 0.000 0.000 0.217 249 A C 2.211 179.785 177.584 -0.017 0.000 1.186 249 A CA 1.793 53.819 52.037 -0.018 0.000 0.624 249 A CB -0.541 18.449 19.000 -0.016 0.000 0.822 249 A HN 0.525 nan 8.150 nan 0.000 0.444 250 R N -0.879 119.612 120.500 -0.014 0.000 2.113 250 R HA -0.174 4.166 4.340 0.000 0.000 0.244 250 R C 2.405 178.697 176.300 -0.013 0.000 1.142 250 R CA 2.075 58.168 56.100 -0.012 0.000 0.953 250 R CB -0.247 30.047 30.300 -0.009 0.000 0.860 250 R HN 0.508 nan 8.270 nan 0.000 0.438 251 R N -0.261 120.229 120.500 -0.016 0.000 2.189 251 R HA -0.026 4.314 4.340 0.000 0.000 0.223 251 R C 1.595 177.885 176.300 -0.017 0.000 1.092 251 R CA 0.792 56.881 56.100 -0.018 0.000 0.989 251 R CB 0.091 30.376 30.300 -0.025 0.000 0.876 251 R HN 0.226 nan 8.270 nan 0.000 0.457 252 L N 0.218 121.430 121.223 -0.019 0.000 2.607 252 L HA 0.170 4.511 4.340 0.000 0.000 0.228 252 L C 0.411 177.272 176.870 -0.016 0.000 1.123 252 L CA -0.221 54.609 54.840 -0.017 0.000 0.890 252 L CB 0.165 42.212 42.059 -0.020 0.000 1.103 252 L HN 0.043 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.214 121.223 -0.015 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 253 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502