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 2jc7_1_A DATA FIRST_RESID 32 DATA SEQUENCE HISSQQHEKA IKSYFDEAQT QGVIIIKEGK NLSTYGNALA RANKEYVPAS DATA SEQUENCE TFKMLNALIG LENHKATTNE IFKWDGKKRT YPMWEKDMTL GEAMALSAVP DATA SEQUENCE VYQELARRTG LELMQKEVKR VNFGNTNIGT QVDNFWLVGP LKITPVQEVN DATA SEQUENCE FADDLAHNRL PFKLETQEEV KKMLLIKEVN GSKIYAKSGW GMGVTPQVGW DATA SEQUENCE LTGWVEQANG KKIPFSLNLE MKEGMSGSIR NEITYKSLEN LGII 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 32 H HA 0.000 nan 4.556 nan 0.000 0.296 32 H C 0.000 175.325 175.328 -0.005 0.000 0.993 32 H CA 0.000 56.060 56.048 0.020 0.000 1.023 32 H CB 0.000 29.781 29.762 0.032 0.000 1.292 33 I N 3.218 123.648 120.570 -0.233 0.000 2.519 33 I HA 0.274 4.444 4.170 0.000 0.000 0.287 33 I C 0.666 176.641 176.117 -0.237 0.000 1.047 33 I CA -0.038 61.027 61.300 -0.393 0.000 1.381 33 I CB 1.403 39.022 38.000 -0.636 0.000 1.417 33 I HN 0.498 nan 8.210 nan 0.000 0.540 34 S N 3.140 118.703 115.700 -0.228 0.000 2.617 34 S HA 0.098 4.568 4.470 0.000 0.000 0.269 34 S C 1.039 175.579 174.600 -0.100 0.000 1.292 34 S CA -0.500 57.634 58.200 -0.110 0.000 1.010 34 S CB 1.683 64.841 63.200 -0.069 0.000 0.944 34 S HN 0.679 nan 8.310 nan 0.000 0.536 35 S N 0.368 116.097 115.700 0.048 0.000 2.382 35 S HA -0.196 4.274 4.470 0.000 0.000 0.228 35 S C 1.913 176.570 174.600 0.096 0.000 1.027 35 S CA 1.624 59.913 58.200 0.149 0.000 0.991 35 S CB -0.731 62.552 63.200 0.138 0.000 0.823 35 S HN 0.840 nan 8.310 nan 0.000 0.469 36 Q N 0.356 120.173 119.800 0.029 0.000 2.061 36 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 36 Q C 2.308 178.296 176.000 -0.020 0.000 0.984 36 Q CA 1.950 57.760 55.803 0.011 0.000 0.846 36 Q CB -0.312 28.421 28.738 -0.008 0.000 0.902 36 Q HN 0.713 nan 8.270 nan 0.000 0.421 37 Q N -0.949 118.799 119.800 -0.087 0.000 2.084 37 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 37 Q C 1.674 177.593 176.000 -0.135 0.000 0.978 37 Q CA 1.738 57.455 55.803 -0.143 0.000 0.844 37 Q CB -0.030 28.571 28.738 -0.227 0.000 0.898 37 Q HN 0.628 nan 8.270 nan 0.000 0.426 38 H N -0.272 118.761 119.070 -0.063 0.000 2.353 38 H HA -0.087 4.469 4.556 0.000 0.000 0.300 38 H C 1.847 177.106 175.328 -0.115 0.000 1.090 38 H CA 1.515 57.495 56.048 -0.113 0.000 1.327 38 H CB 0.266 29.961 29.762 -0.112 0.000 1.383 38 H HN 0.375 nan 8.280 nan 0.000 0.508 39 E N 0.575 120.856 120.200 0.136 0.000 2.106 39 E HA -0.162 4.188 4.350 0.000 0.000 0.192 39 E C 2.043 178.657 176.600 0.024 0.000 0.984 39 E CA 0.701 57.192 56.400 0.152 0.000 0.806 39 E CB 0.102 29.904 29.700 0.170 0.000 0.750 39 E HN 0.366 nan 8.360 nan 0.000 0.458 40 K N 0.946 121.331 120.400 -0.025 0.000 2.062 40 K HA -0.086 4.234 4.320 0.000 0.000 0.205 40 K C 2.170 178.680 176.600 -0.150 0.000 1.051 40 K CA 1.046 57.294 56.287 -0.066 0.000 0.941 40 K CB -0.062 32.403 32.500 -0.059 0.000 0.719 40 K HN 0.074 nan 8.250 nan 0.000 0.440 41 A N 1.641 124.335 122.820 -0.211 0.000 1.877 41 A HA -0.134 4.186 4.320 0.000 0.000 0.216 41 A C 2.021 179.060 177.584 -0.907 0.000 1.186 41 A CA 1.333 53.107 52.037 -0.438 0.000 0.620 41 A CB -0.509 18.312 19.000 -0.299 0.000 0.822 41 A HN 0.284 nan 8.150 nan 0.000 0.443 42 I N 0.253 120.483 120.570 -0.566 0.000 2.226 42 I HA -0.232 3.938 4.170 0.000 0.000 0.245 42 I C 2.377 178.452 176.117 -0.071 0.000 1.100 42 I CA 2.014 63.085 61.300 -0.381 0.000 1.374 42 I CB -1.275 36.707 38.000 -0.030 0.000 1.057 42 I HN 0.479 nan 8.210 nan 0.000 0.413 43 K N 1.364 121.739 120.400 -0.041 0.000 2.063 43 K HA -0.204 4.116 4.320 0.000 0.000 0.208 43 K C 2.310 178.947 176.600 0.062 0.000 1.048 43 K CA 2.091 58.403 56.287 0.042 0.000 0.928 43 K CB -0.019 32.473 32.500 -0.014 0.000 0.713 43 K HN 0.394 nan 8.250 nan 0.000 0.442 44 S N -0.477 115.174 115.700 -0.082 0.000 2.423 44 S HA -0.150 4.320 4.470 0.000 0.000 0.231 44 S C 1.888 176.544 174.600 0.093 0.000 1.014 44 S CA 0.638 58.822 58.200 -0.027 0.000 0.965 44 S CB -0.695 62.458 63.200 -0.078 0.000 0.785 44 S HN 0.499 nan 8.310 nan 0.000 0.495 45 Y N 0.100 120.434 120.300 0.058 0.000 2.224 45 Y HA -0.049 4.501 4.550 0.000 0.000 0.289 45 Y C 2.008 177.832 175.900 -0.127 0.000 1.146 45 Y CA 0.881 58.937 58.100 -0.072 0.000 1.182 45 Y CB -0.352 38.010 38.460 -0.162 0.000 0.983 45 Y HN 0.277 nan 8.280 nan 0.000 0.524 46 F N -0.043 119.963 119.950 0.093 0.000 2.270 46 F HA -0.133 4.394 4.527 0.000 0.000 0.295 46 F C 1.940 177.741 175.800 0.001 0.000 1.087 46 F CA 0.805 58.818 58.000 0.022 0.000 1.365 46 F CB -0.413 38.586 39.000 -0.002 0.000 1.056 46 F HN -0.010 nan 8.300 nan 0.000 0.506 47 D N 0.513 121.029 120.400 0.194 0.000 2.097 47 D HA -0.159 4.481 4.640 0.000 0.000 0.195 47 D C 1.966 178.304 176.300 0.062 0.000 0.989 47 D CA 1.360 55.418 54.000 0.097 0.000 0.827 47 D CB -0.408 40.430 40.800 0.063 0.000 0.966 47 D HN 0.368 nan 8.370 nan 0.000 0.456 48 E N 0.390 120.627 120.200 0.062 0.000 2.204 48 E HA -0.056 4.294 4.350 0.000 0.000 0.194 48 E C 1.766 178.369 176.600 0.005 0.000 0.989 48 E CA 0.773 57.193 56.400 0.033 0.000 0.824 48 E CB 0.021 29.748 29.700 0.045 0.000 0.756 48 E HN 0.168 nan 8.360 nan 0.000 0.477 49 A N 0.553 123.369 122.820 -0.006 0.000 2.208 49 A HA -0.075 4.245 4.320 0.000 0.000 0.209 49 A C 0.379 177.949 177.584 -0.023 0.000 1.161 49 A CA 0.063 52.073 52.037 -0.045 0.000 0.782 49 A CB -0.069 18.870 19.000 -0.102 0.000 0.816 49 A HN 0.185 nan 8.150 nan 0.000 0.477 50 Q N -0.252 119.552 119.800 0.007 0.000 2.453 50 Q HA -0.163 4.177 4.340 0.000 0.000 0.330 50 Q C -0.007 175.996 176.000 0.005 0.000 1.417 50 Q CA 0.949 56.757 55.803 0.009 0.000 0.902 50 Q CB -2.211 26.527 28.738 -0.000 0.000 1.154 50 Q HN 0.631 nan 8.270 nan 0.000 0.395 51 T N -1.135 113.436 114.554 0.027 0.000 2.731 51 T HA 0.524 4.874 4.350 0.000 0.000 0.300 51 T C -1.691 173.043 174.700 0.057 0.000 1.283 51 T CA -0.669 61.443 62.100 0.020 0.000 1.005 51 T CB 1.807 70.669 68.868 -0.009 0.000 1.420 51 T HN 0.187 nan 8.240 nan 0.000 0.503 52 Q N 0.131 119.945 119.800 0.023 0.000 2.331 52 Q HA 0.755 5.095 4.340 0.000 0.000 0.267 52 Q C -0.113 175.865 176.000 -0.037 0.000 1.006 52 Q CA -0.494 55.303 55.803 -0.009 0.000 0.818 52 Q CB 2.055 30.771 28.738 -0.037 0.000 1.276 52 Q HN 1.034 nan 8.270 nan 0.000 0.450 53 G N -0.168 108.545 108.800 -0.146 0.000 2.559 53 G HA2 0.635 4.595 3.960 0.000 0.000 0.291 53 G HA3 0.635 4.595 3.960 0.000 0.000 0.291 53 G C -1.902 172.576 174.900 -0.703 0.000 1.424 53 G CA -0.522 44.437 45.100 -0.235 0.000 0.786 53 G HN 0.504 nan 8.290 nan 0.000 0.485 54 V N -0.510 119.156 119.914 -0.413 0.000 3.078 54 V HA 0.857 4.977 4.120 0.000 0.000 0.311 54 V C -1.565 174.537 176.094 0.013 0.000 1.138 54 V CA -0.946 61.151 62.300 -0.339 0.000 1.007 54 V CB 2.061 33.786 31.823 -0.162 0.000 1.045 54 V HN 1.099 nan 8.190 nan 0.000 0.432 55 I N 4.996 125.647 120.570 0.134 0.000 2.497 55 I HA 0.610 4.780 4.170 0.000 0.000 0.284 55 I C -1.296 174.988 176.117 0.279 0.000 1.060 55 I CA -0.041 61.443 61.300 0.307 0.000 1.071 55 I CB 1.320 39.575 38.000 0.425 0.000 1.216 55 I HN 0.521 nan 8.210 nan 0.000 0.442 56 I N 8.682 129.409 120.570 0.262 0.000 2.342 56 I HA 0.377 4.547 4.170 0.000 0.000 0.291 56 I C -0.297 175.995 176.117 0.293 0.000 1.010 56 I CA -0.216 61.215 61.300 0.218 0.000 1.308 56 I CB 0.883 38.987 38.000 0.174 0.000 1.400 56 I HN 0.308 nan 8.210 nan 0.000 0.488 57 I N 6.131 126.865 120.570 0.273 0.000 2.412 57 I HA 0.389 4.559 4.170 0.000 0.000 0.296 57 I C -0.002 176.242 176.117 0.212 0.000 0.987 57 I CA -0.796 60.684 61.300 0.300 0.000 1.180 57 I CB 1.516 39.717 38.000 0.335 0.000 1.340 57 I HN 0.527 nan 8.210 nan 0.000 0.455 58 K N 5.386 125.912 120.400 0.209 0.000 2.450 58 K HA 0.412 4.733 4.320 0.000 0.000 0.257 58 K C -0.848 175.836 176.600 0.140 0.000 0.953 58 K CA -0.374 56.001 56.287 0.146 0.000 0.844 58 K CB 1.173 33.749 32.500 0.125 0.000 1.103 58 K HN 0.556 nan 8.250 nan 0.000 0.429 59 E N 3.055 123.320 120.200 0.109 0.000 2.101 59 E HA 0.280 4.630 4.350 0.000 0.000 0.260 59 E C 0.301 176.939 176.600 0.062 0.000 0.897 59 E CA -0.287 56.172 56.400 0.097 0.000 0.744 59 E CB 1.459 31.216 29.700 0.095 0.000 1.140 59 E HN 0.956 nan 8.360 nan 0.000 0.419 60 G N 3.932 112.762 108.800 0.050 0.000 2.559 60 G HA2 -0.385 3.575 3.960 0.000 0.000 0.282 60 G HA3 -0.385 3.575 3.960 0.000 0.000 0.282 60 G C 0.574 175.467 174.900 -0.011 0.000 1.177 60 G CA 0.239 45.344 45.100 0.008 0.000 0.960 60 G HN 0.515 nan 8.290 nan 0.000 0.540 61 K N 1.125 121.520 120.400 -0.009 0.000 2.358 61 K HA 0.177 4.497 4.320 0.000 0.000 0.200 61 K C 0.615 177.218 176.600 0.006 0.000 1.030 61 K CA -0.052 56.227 56.287 -0.013 0.000 1.097 61 K CB 0.395 32.881 32.500 -0.022 0.000 0.862 61 K HN 0.391 nan 8.250 nan 0.000 0.534 62 N N 1.647 120.358 118.700 0.019 0.000 2.422 62 N HA 0.202 4.942 4.740 0.000 0.000 0.266 62 N C -0.939 174.593 175.510 0.036 0.000 1.007 62 N CA -0.221 52.843 53.050 0.024 0.000 0.941 62 N CB 0.726 39.229 38.487 0.027 0.000 1.115 62 N HN -0.022 nan 8.380 nan 0.000 0.492 63 L N 2.086 123.323 121.223 0.025 0.000 2.334 63 L HA 0.341 4.681 4.340 0.000 0.000 0.277 63 L C -0.017 176.847 176.870 -0.010 0.000 1.075 63 L CA -0.370 54.488 54.840 0.029 0.000 0.804 63 L CB 1.633 43.708 42.059 0.025 0.000 1.174 63 L HN 0.458 nan 8.230 nan 0.000 0.438 64 S N 0.631 116.317 115.700 -0.023 0.000 2.594 64 S HA 0.463 4.933 4.470 0.000 0.000 0.296 64 S C -0.517 173.914 174.600 -0.283 0.000 1.124 64 S CA -0.609 57.483 58.200 -0.181 0.000 1.011 64 S CB 1.954 65.077 63.200 -0.129 0.000 1.016 64 S HN 0.525 nan 8.310 nan 0.000 0.485 65 T N 3.764 118.070 114.554 -0.414 0.000 2.758 65 T HA 0.596 4.946 4.350 0.000 0.000 0.285 65 T C -1.194 173.208 174.700 -0.495 0.000 0.981 65 T CA -0.179 61.737 62.100 -0.307 0.000 0.965 65 T CB 0.195 68.966 68.868 -0.162 0.000 0.927 65 T HN 0.438 nan 8.240 nan 0.000 0.448 66 Y N 0.848 121.147 120.300 -0.002 0.000 2.602 66 Y HA 0.810 5.360 4.550 0.000 0.000 0.342 66 Y C 0.832 176.646 175.900 -0.143 0.000 1.029 66 Y CA -0.421 57.665 58.100 -0.024 0.000 1.080 66 Y CB 2.261 40.749 38.460 0.047 0.000 1.284 66 Y HN 1.014 nan 8.280 nan 0.000 0.485 67 G N 1.154 109.939 108.800 -0.024 0.000 2.316 67 G HA2 -0.053 3.908 3.960 0.000 0.000 0.349 67 G HA3 -0.053 3.908 3.960 0.000 0.000 0.349 67 G C -0.863 173.829 174.900 -0.347 0.000 1.274 67 G CA -0.334 44.456 45.100 -0.517 0.000 1.018 67 G HN 0.938 nan 8.290 nan 0.000 0.486 68 N N -0.329 118.086 118.700 -0.474 0.000 2.204 68 N HA 0.548 5.288 4.740 0.000 0.000 0.219 68 N C 0.440 175.843 175.510 -0.179 0.000 1.151 68 N CA 1.015 53.943 53.050 -0.204 0.000 0.867 68 N CB 1.258 39.697 38.487 -0.080 0.000 1.043 68 N HN 1.766 nan 8.380 nan 0.000 0.516 69 A N 0.580 123.258 122.820 -0.236 0.000 3.448 69 A HA 0.352 4.672 4.320 0.000 0.000 0.232 69 A C 0.866 178.367 177.584 -0.137 0.000 1.018 69 A CA -0.497 51.449 52.037 -0.151 0.000 0.996 69 A CB -0.622 18.297 19.000 -0.135 0.000 1.283 69 A HN 0.125 nan 8.150 nan 0.000 0.586 70 L N -0.236 120.913 121.223 -0.123 0.000 2.137 70 L HA -0.276 4.064 4.340 0.000 0.000 0.213 70 L C 2.770 179.606 176.870 -0.057 0.000 1.085 70 L CA 1.768 56.550 54.840 -0.096 0.000 0.760 70 L CB -0.533 41.475 42.059 -0.085 0.000 0.893 70 L HN 0.659 nan 8.230 nan 0.000 0.434 71 A N 0.114 122.909 122.820 -0.042 0.000 2.178 71 A HA -0.152 4.168 4.320 0.000 0.000 0.218 71 A C 2.306 179.895 177.584 0.009 0.000 1.157 71 A CA 1.013 53.039 52.037 -0.018 0.000 0.689 71 A CB -0.463 18.527 19.000 -0.016 0.000 0.787 71 A HN 0.398 nan 8.150 nan 0.000 0.465 72 R N -0.556 119.953 120.500 0.016 0.000 2.189 72 R HA 0.046 4.386 4.340 0.000 0.000 0.218 72 R C 2.338 178.708 176.300 0.117 0.000 1.074 72 R CA 0.735 56.893 56.100 0.096 0.000 0.991 72 R CB -0.394 29.933 30.300 0.044 0.000 0.883 72 R HN 0.494 nan 8.270 nan 0.000 0.457 73 A N 1.859 124.711 122.820 0.052 0.000 1.927 73 A HA -0.195 4.125 4.320 0.000 0.000 0.220 73 A C 1.493 179.133 177.584 0.094 0.000 1.185 73 A CA 1.623 53.701 52.037 0.068 0.000 0.639 73 A CB -0.236 18.780 19.000 0.027 0.000 0.820 73 A HN 0.274 nan 8.150 nan 0.000 0.451 74 N N -0.475 118.262 118.700 0.062 0.000 2.275 74 N HA 0.136 4.876 4.740 0.000 0.000 0.236 74 N C -0.627 174.892 175.510 0.016 0.000 1.154 74 N CA 0.083 53.161 53.050 0.045 0.000 0.866 74 N CB 0.556 39.055 38.487 0.020 0.000 1.093 74 N HN 0.501 nan 8.380 nan 0.000 0.515 75 K N 0.913 121.323 120.400 0.016 0.000 2.098 75 K HA 0.298 4.618 4.320 0.000 0.000 0.258 75 K C 0.004 176.449 176.600 -0.257 0.000 0.973 75 K CA -0.413 55.784 56.287 -0.149 0.000 0.898 75 K CB 1.765 34.127 32.500 -0.232 0.000 1.057 75 K HN 0.036 nan 8.250 nan 0.000 0.447 76 E N 1.332 121.323 120.200 -0.348 0.000 2.301 76 E HA 0.246 4.596 4.350 0.000 0.000 0.275 76 E C -1.150 175.163 176.600 -0.478 0.000 1.030 76 E CA -0.226 56.036 56.400 -0.231 0.000 0.852 76 E CB 0.777 30.415 29.700 -0.102 0.000 1.060 76 E HN 0.327 nan 8.360 nan 0.000 0.401 77 Y N -0.732 119.690 120.300 0.203 0.000 2.597 77 Y HA 0.216 4.766 4.550 0.000 0.000 0.340 77 Y C -0.279 175.824 175.900 0.338 0.000 1.097 77 Y CA -1.406 56.838 58.100 0.240 0.000 1.037 77 Y CB 1.070 39.661 38.460 0.218 0.000 1.305 77 Y HN 0.298 nan 8.280 nan 0.000 0.463 78 V N 0.652 120.852 119.914 0.476 0.000 2.740 78 V HA 0.177 4.297 4.120 0.000 0.000 0.303 78 V C -1.997 174.416 176.094 0.531 0.000 1.054 78 V CA -1.079 61.455 62.300 0.391 0.000 1.106 78 V CB 0.949 32.944 31.823 0.287 0.000 0.957 78 V HN 0.755 nan 8.190 nan 0.000 0.486 79 P HA 0.071 nan 4.420 nan 0.000 0.229 79 P C 0.906 178.310 177.300 0.173 0.000 1.160 79 P CA 1.514 64.693 63.100 0.131 0.000 0.777 79 P CB 0.134 31.977 31.700 0.239 0.000 0.814 80 A N 0.448 123.483 122.820 0.358 0.000 5.813 80 A HA -0.269 4.051 4.320 0.000 0.000 0.291 80 A C 1.808 179.624 177.584 0.387 0.000 1.970 80 A CA 1.647 53.923 52.037 0.399 0.000 0.717 80 A CB -2.403 16.857 19.000 0.433 0.000 1.222 80 A HN 0.196 nan 8.150 nan 0.000 0.377 81 S N 0.232 116.105 115.700 0.288 0.000 2.537 81 S HA -0.062 4.408 4.470 0.000 0.000 0.240 81 S C 1.873 176.444 174.600 -0.048 0.000 0.981 81 S CA 2.074 60.344 58.200 0.116 0.000 0.948 81 S CB -0.839 62.424 63.200 0.105 0.000 0.759 81 S HN 1.629 nan 8.310 nan 0.000 0.531 82 T N -0.995 113.535 114.554 -0.041 0.000 3.007 82 T HA -0.024 4.326 4.350 0.000 0.000 0.270 82 T C 1.381 175.955 174.700 -0.210 0.000 1.107 82 T CA 0.456 62.467 62.100 -0.148 0.000 1.118 82 T CB -0.550 68.143 68.868 -0.291 0.000 0.889 82 T HN 0.365 nan 8.240 nan 0.000 0.506 83 F N 2.149 121.893 119.950 -0.343 0.000 2.365 83 F HA 0.234 4.761 4.527 -0.000 0.000 0.300 83 F C 2.033 177.429 175.800 -0.673 0.000 1.090 83 F CA 0.356 58.026 58.000 -0.551 0.000 1.408 83 F CB -0.271 38.406 39.000 -0.538 0.000 1.060 83 F HN 0.057 nan 8.300 nan 0.000 0.534 84 K N -0.272 119.696 120.400 -0.719 0.000 2.211 84 K HA -0.213 4.107 4.320 0.000 0.000 0.204 84 K C 2.042 178.211 176.600 -0.719 0.000 1.047 84 K CA 1.801 57.526 56.287 -0.935 0.000 0.935 84 K CB -0.208 31.625 32.500 -1.112 0.000 0.728 84 K HN 0.370 nan 8.250 nan 0.000 0.452 85 M N -0.019 119.269 119.600 -0.521 0.000 2.086 85 M HA -0.177 4.303 4.480 0.000 0.000 0.261 85 M C 2.159 178.243 176.300 -0.359 0.000 1.067 85 M CA 1.291 56.418 55.300 -0.288 0.000 1.116 85 M CB -0.288 32.295 32.600 -0.028 0.000 1.348 85 M HN 0.131 nan 8.290 nan 0.000 0.407 86 L N 0.717 121.548 121.223 -0.655 0.000 2.156 86 L HA -0.081 4.259 4.340 0.000 0.000 0.208 86 L C 2.040 178.439 176.870 -0.785 0.000 1.095 86 L CA 1.611 56.037 54.840 -0.690 0.000 0.770 86 L CB -0.922 40.501 42.059 -1.061 0.000 0.914 86 L HN 0.256 nan 8.230 nan 0.000 0.439 87 N N 0.293 118.343 118.700 -1.083 0.000 2.084 87 N HA -0.164 4.576 4.740 0.000 0.000 0.190 87 N C 1.804 177.124 175.510 -0.316 0.000 1.030 87 N CA 1.631 54.272 53.050 -0.681 0.000 0.849 87 N CB -0.107 37.993 38.487 -0.646 0.000 1.012 87 N HN 0.468 nan 8.380 nan 0.000 0.423 88 A N 0.799 123.476 122.820 -0.238 0.000 1.902 88 A HA -0.072 4.248 4.320 0.000 0.000 0.217 88 A C 2.142 179.572 177.584 -0.257 0.000 1.181 88 A CA 0.892 52.853 52.037 -0.126 0.000 0.623 88 A CB -0.604 18.371 19.000 -0.041 0.000 0.818 88 A HN 0.271 nan 8.150 nan 0.000 0.443 89 L N -0.040 120.942 121.223 -0.402 0.000 2.017 89 L HA -0.144 4.196 4.340 0.000 0.000 0.208 89 L C 2.476 178.934 176.870 -0.686 0.000 1.073 89 L CA 1.560 55.986 54.840 -0.691 0.000 0.745 89 L CB -1.195 40.207 42.059 -1.096 0.000 0.894 89 L HN 0.418 nan 8.230 nan 0.000 0.432 90 I N -0.911 119.394 120.570 -0.442 0.000 2.179 90 I HA -0.214 3.956 4.170 0.000 0.000 0.242 90 I C 2.519 178.580 176.117 -0.093 0.000 1.088 90 I CA 1.382 62.599 61.300 -0.139 0.000 1.357 90 I CB -0.927 37.063 38.000 -0.017 0.000 1.051 90 I HN 0.308 nan 8.210 nan 0.000 0.409 91 G N 1.084 109.816 108.800 -0.114 0.000 2.418 91 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 91 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 91 G C 1.738 176.582 174.900 -0.093 0.000 1.158 91 G CA 0.454 45.514 45.100 -0.067 0.000 0.771 91 G HN 0.248 nan 8.290 nan 0.000 0.545 92 L N -0.121 121.013 121.223 -0.150 0.000 2.072 92 L HA 0.011 4.351 4.340 0.000 0.000 0.205 92 L C 2.930 179.646 176.870 -0.257 0.000 1.079 92 L CA 0.812 55.549 54.840 -0.173 0.000 0.752 92 L CB -0.286 41.673 42.059 -0.167 0.000 0.906 92 L HN 0.149 nan 8.230 nan 0.000 0.436 93 E N 0.364 120.436 120.200 -0.212 0.000 2.072 93 E HA -0.141 4.209 4.350 0.000 0.000 0.191 93 E C 1.269 177.741 176.600 -0.213 0.000 0.985 93 E CA 0.901 57.208 56.400 -0.155 0.000 0.801 93 E CB -0.121 29.633 29.700 0.090 0.000 0.750 93 E HN 0.507 nan 8.360 nan 0.000 0.452 94 N N 0.653 119.296 118.700 -0.095 0.000 2.313 94 N HA -0.026 4.714 4.740 0.000 0.000 0.207 94 N C -0.676 174.889 175.510 0.091 0.000 1.141 94 N CA 0.116 53.186 53.050 0.034 0.000 0.830 94 N CB 0.041 38.575 38.487 0.077 0.000 1.008 94 N HN 0.238 nan 8.380 nan 0.000 0.481 95 H N -0.599 118.485 119.070 0.023 0.000 2.713 95 H HA -0.110 4.446 4.556 0.000 0.000 0.311 95 H C 0.552 175.888 175.328 0.013 0.000 1.175 95 H CA 0.514 56.571 56.048 0.014 0.000 1.143 95 H CB -1.003 28.767 29.762 0.012 0.000 1.434 95 H HN 0.085 nan 8.280 nan 0.000 0.418 96 K N -0.708 119.731 120.400 0.065 0.000 2.404 96 K HA 0.631 4.951 4.320 0.000 0.000 0.194 96 K C 0.815 177.449 176.600 0.057 0.000 1.023 96 K CA 0.855 57.179 56.287 0.063 0.000 1.094 96 K CB 0.883 33.417 32.500 0.058 0.000 0.841 96 K HN 0.491 nan 8.250 nan 0.000 0.523 97 A N 0.189 123.037 122.820 0.047 0.000 2.522 97 A HA 0.477 4.797 4.320 0.000 0.000 0.291 97 A C -0.784 176.820 177.584 0.032 0.000 1.039 97 A CA -0.618 51.449 52.037 0.051 0.000 0.643 97 A CB 0.665 19.775 19.000 0.183 0.000 1.310 97 A HN 0.100 nan 8.150 nan 0.000 0.436 98 T N -2.448 112.125 114.554 0.032 0.000 2.926 98 T HA 0.601 4.951 4.350 0.000 0.000 0.289 98 T C 1.003 175.727 174.700 0.040 0.000 1.054 98 T CA 0.335 62.450 62.100 0.024 0.000 1.015 98 T CB 1.182 70.061 68.868 0.017 0.000 1.167 98 T HN 1.748 nan 8.240 nan 0.000 0.526 99 T N -1.288 113.281 114.554 0.025 0.000 3.113 99 T HA -0.038 4.312 4.350 0.000 0.000 0.263 99 T C 1.066 175.790 174.700 0.041 0.000 1.143 99 T CA 1.053 63.171 62.100 0.030 0.000 1.090 99 T CB -0.774 68.103 68.868 0.015 0.000 0.922 99 T HN 0.785 nan 8.240 nan 0.000 0.521 100 N N 0.014 118.735 118.700 0.035 0.000 2.227 100 N HA 0.109 4.849 4.740 0.000 0.000 0.196 100 N C 0.271 175.798 175.510 0.029 0.000 1.142 100 N CA -0.435 52.634 53.050 0.031 0.000 0.887 100 N CB -0.094 38.404 38.487 0.018 0.000 1.022 100 N HN 0.566 nan 8.380 nan 0.000 0.500 101 E N 0.728 120.940 120.200 0.021 0.000 2.465 101 E HA 0.017 4.367 4.350 0.000 0.000 0.260 101 E C -0.789 175.812 176.600 0.000 0.000 0.980 101 E CA -0.233 56.139 56.400 -0.047 0.000 0.927 101 E CB 0.387 29.999 29.700 -0.147 0.000 0.934 101 E HN 0.156 nan 8.360 nan 0.000 0.459 102 I N 5.493 126.035 120.570 -0.046 0.000 2.304 102 I HA 0.123 4.293 4.170 0.000 0.000 0.291 102 I C -0.597 175.503 176.117 -0.028 0.000 1.018 102 I CA -0.032 61.291 61.300 0.039 0.000 1.260 102 I CB 0.496 38.516 38.000 0.033 0.000 1.390 102 I HN 0.402 nan 8.210 nan 0.000 0.475 103 F N 6.070 126.013 119.950 -0.013 0.000 2.413 103 F HA 0.351 4.878 4.527 0.000 0.000 0.359 103 F C 0.796 176.620 175.800 0.040 0.000 1.122 103 F CA -0.725 57.270 58.000 -0.008 0.000 1.160 103 F CB 0.286 39.258 39.000 -0.047 0.000 1.146 103 F HN 0.229 nan 8.300 nan 0.000 0.514 104 K N 2.933 123.419 120.400 0.143 0.000 2.350 104 K HA 0.029 4.349 4.320 0.000 0.000 0.279 104 K C -0.755 175.986 176.600 0.236 0.000 1.027 104 K CA -0.271 56.111 56.287 0.159 0.000 0.969 104 K CB 0.232 32.775 32.500 0.072 0.000 0.954 104 K HN 0.552 nan 8.250 nan 0.000 0.474 105 W N 4.709 126.053 121.300 0.073 0.000 2.253 105 W HA 0.048 4.708 4.660 0.000 0.000 0.322 105 W C 0.361 176.915 176.519 0.059 0.000 1.342 105 W CA -0.784 56.606 57.345 0.075 0.000 1.218 105 W CB 0.386 29.894 29.460 0.080 0.000 1.205 105 W HN 0.787 nan 8.180 nan 0.000 0.551 106 D N 2.872 123.150 120.400 -0.204 0.000 2.363 106 D HA 0.061 4.701 4.640 0.000 0.000 0.226 106 D C 1.690 177.557 176.300 -0.721 0.000 1.020 106 D CA 0.763 54.559 54.000 -0.340 0.000 0.892 106 D CB -0.382 40.341 40.800 -0.128 0.000 0.900 106 D HN 0.816 nan 8.370 nan 0.000 0.531 107 G N -0.169 107.567 108.800 -1.774 0.000 2.176 107 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 107 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 107 G C 0.141 174.613 174.900 -0.713 0.000 0.979 107 G CA 0.131 44.128 45.100 -1.838 0.000 0.641 107 G HN 0.474 nan 8.290 nan 0.000 0.530 108 K N 1.142 121.385 120.400 -0.263 0.000 2.144 108 K HA 0.618 4.938 4.320 0.000 0.000 0.270 108 K C 0.731 177.571 176.600 0.401 0.000 1.005 108 K CA 0.054 56.398 56.287 0.095 0.000 0.932 108 K CB 0.796 33.336 32.500 0.067 0.000 1.021 108 K HN 0.443 nan 8.250 nan 0.000 0.462 109 K N 2.966 123.533 120.400 0.277 0.000 2.489 109 K HA -0.006 4.314 4.320 0.000 0.000 0.278 109 K C -0.001 176.735 176.600 0.226 0.000 1.000 109 K CA 0.660 57.098 56.287 0.252 0.000 1.012 109 K CB -0.020 32.556 32.500 0.127 0.000 0.903 109 K HN 0.608 nan 8.250 nan 0.000 0.485 110 R N 0.901 121.515 120.500 0.190 0.000 2.892 110 R HA 0.363 4.703 4.340 0.000 0.000 0.265 110 R C 1.388 177.683 176.300 -0.008 0.000 1.025 110 R CA -0.547 55.667 56.100 0.190 0.000 0.982 110 R CB 1.592 32.094 30.300 0.336 0.000 1.185 110 R HN 0.756 nan 8.270 nan 0.000 0.484 111 T N 0.431 114.931 114.554 -0.090 0.000 2.760 111 T HA -0.156 4.194 4.350 0.000 0.000 0.269 111 T C -0.097 174.000 174.700 -1.005 0.000 1.047 111 T CA 1.677 63.429 62.100 -0.580 0.000 1.139 111 T CB -0.181 68.241 68.868 -0.744 0.000 0.855 111 T HN 0.354 nan 8.240 nan 0.000 0.471 112 Y N -1.252 118.722 120.300 -0.544 0.000 2.477 112 Y HA 0.382 4.932 4.550 0.000 0.000 0.347 112 Y C -2.196 173.482 175.900 -0.371 0.000 0.981 112 Y CA -2.844 54.909 58.100 -0.577 0.000 1.033 112 Y CB 1.520 39.384 38.460 -0.994 0.000 1.245 112 Y HN -0.196 nan 8.280 nan 0.000 0.455 113 P HA -0.201 nan 4.420 nan 0.000 0.218 113 P C 1.513 178.740 177.300 -0.122 0.000 1.148 113 P CA 1.999 65.023 63.100 -0.126 0.000 0.822 113 P CB 0.069 31.713 31.700 -0.093 0.000 0.784 114 M N -4.465 115.081 119.600 -0.091 0.000 2.446 114 M HA -0.066 4.414 4.480 0.000 0.000 0.263 114 M C 1.007 177.395 176.300 0.146 0.000 1.066 114 M CA 1.618 56.908 55.300 -0.016 0.000 1.087 114 M CB -0.819 31.763 32.600 -0.030 0.000 1.406 114 M HN -0.090 nan 8.290 nan 0.000 0.459 115 W N 2.174 123.425 121.300 -0.082 0.000 3.077 115 W HA 0.195 4.855 4.660 -0.000 0.000 0.266 115 W C 0.412 176.742 176.519 -0.315 0.000 1.300 115 W CA -0.109 57.176 57.345 -0.100 0.000 1.586 115 W CB -0.471 28.994 29.460 0.009 0.000 1.103 115 W HN 0.343 nan 8.180 nan 0.000 0.652 116 E N 1.846 121.829 120.200 -0.362 0.000 2.346 116 E HA 0.114 4.464 4.350 0.000 0.000 0.317 116 E C 0.271 176.237 176.600 -1.058 0.000 1.404 116 E CA 0.188 55.802 56.400 -1.310 0.000 1.534 116 E CB -0.591 28.271 29.700 -1.398 0.000 1.309 116 E HN 0.203 nan 8.360 nan 0.000 0.499 117 K N -0.677 119.472 120.400 -0.419 0.000 2.578 117 K HA 0.337 4.657 4.320 0.000 0.000 0.287 117 K C -1.497 175.188 176.600 0.142 0.000 1.010 117 K CA -1.057 55.203 56.287 -0.044 0.000 0.889 117 K CB 1.175 33.653 32.500 -0.037 0.000 1.514 117 K HN -0.232 nan 8.250 nan 0.000 0.424 118 D N 2.218 122.723 120.400 0.175 0.000 2.308 118 D HA 0.336 4.976 4.640 0.000 0.000 0.251 118 D C 0.013 176.391 176.300 0.129 0.000 1.127 118 D CA 0.094 54.200 54.000 0.178 0.000 0.876 118 D CB 0.974 41.866 40.800 0.153 0.000 1.176 118 D HN 0.597 nan 8.370 nan 0.000 0.446 119 M N -1.159 118.528 119.600 0.145 0.000 2.644 119 M HA 0.463 4.943 4.480 0.000 0.000 0.273 119 M C -0.471 175.921 176.300 0.154 0.000 1.253 119 M CA -0.954 54.411 55.300 0.109 0.000 0.852 119 M CB 2.055 34.690 32.600 0.058 0.000 1.708 119 M HN 0.176 nan 8.290 nan 0.000 0.471 120 T N -0.940 113.678 114.554 0.107 0.000 2.847 120 T HA 0.396 4.746 4.350 0.000 0.000 0.279 120 T C 0.865 175.566 174.700 0.003 0.000 0.984 120 T CA -0.785 61.390 62.100 0.126 0.000 0.988 120 T CB 1.030 69.947 68.868 0.082 0.000 1.040 120 T HN 0.600 nan 8.240 nan 0.000 0.528 121 L N 1.708 122.908 121.223 -0.039 0.000 2.043 121 L HA 0.102 4.442 4.340 0.000 0.000 0.212 121 L C 2.793 179.655 176.870 -0.013 0.000 1.075 121 L CA 2.402 57.126 54.840 -0.193 0.000 0.752 121 L CB -1.572 40.400 42.059 -0.145 0.000 0.891 121 L HN 1.044 nan 8.230 nan 0.000 0.432 122 G N -1.473 107.337 108.800 0.017 0.000 2.422 122 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 122 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 122 G C 1.477 176.395 174.900 0.029 0.000 1.146 122 G CA 0.714 45.833 45.100 0.032 0.000 0.769 122 G HN 0.494 nan 8.290 nan 0.000 0.547 123 E N 0.537 120.752 120.200 0.025 0.000 2.107 123 E HA 0.097 4.447 4.350 0.000 0.000 0.191 123 E C 2.833 179.449 176.600 0.027 0.000 0.982 123 E CA 0.604 57.021 56.400 0.027 0.000 0.809 123 E CB -0.129 29.591 29.700 0.032 0.000 0.756 123 E HN 0.400 nan 8.360 nan 0.000 0.459 124 A N 0.986 123.813 122.820 0.013 0.000 2.015 124 A HA -0.152 4.168 4.320 0.000 0.000 0.219 124 A C 2.095 179.729 177.584 0.083 0.000 1.163 124 A CA 1.163 53.209 52.037 0.015 0.000 0.646 124 A CB -0.315 18.646 19.000 -0.066 0.000 0.806 124 A HN 0.185 nan 8.150 nan 0.000 0.448 125 M N 0.030 119.688 119.600 0.096 0.000 2.123 125 M HA 0.074 4.554 4.480 0.000 0.000 0.263 125 M C 2.140 178.424 176.300 -0.027 0.000 1.069 125 M CA 1.754 57.040 55.300 -0.022 0.000 1.133 125 M CB -0.462 32.131 32.600 -0.012 0.000 1.356 125 M HN 0.326 nan 8.290 nan 0.000 0.415 126 A N -0.184 122.640 122.820 0.006 0.000 1.933 126 A HA -0.058 4.262 4.320 0.000 0.000 0.218 126 A C 2.057 179.665 177.584 0.041 0.000 1.175 126 A CA 1.549 53.594 52.037 0.013 0.000 0.628 126 A CB -1.001 18.006 19.000 0.013 0.000 0.814 126 A HN 0.569 nan 8.150 nan 0.000 0.444 127 L N -1.158 120.106 121.223 0.068 0.000 2.558 127 L HA 0.088 4.428 4.340 0.000 0.000 0.225 127 L C 1.196 178.197 176.870 0.219 0.000 1.128 127 L CA 0.557 55.493 54.840 0.160 0.000 0.868 127 L CB 0.035 42.224 42.059 0.217 0.000 1.006 127 L HN 0.392 nan 8.230 nan 0.000 0.454 128 S N 0.666 116.405 115.700 0.064 0.000 3.706 128 S HA -0.201 4.270 4.470 0.000 0.000 0.363 128 S C 0.555 175.065 174.600 -0.150 0.000 0.999 128 S CA 0.222 58.428 58.200 0.010 0.000 1.143 128 S CB -0.796 62.481 63.200 0.127 0.000 0.902 128 S HN 0.463 nan 8.310 nan 0.000 0.476 129 A N 1.441 124.017 122.820 -0.407 0.000 2.666 129 A HA 0.521 4.841 4.320 0.000 0.000 0.301 129 A C 1.427 178.616 177.584 -0.659 0.000 1.470 129 A CA 0.136 51.498 52.037 -1.124 0.000 1.159 129 A CB 0.139 18.660 19.000 -0.798 0.000 1.116 129 A HN 0.869 nan 8.150 nan 0.000 0.548 130 V N 3.908 123.389 119.914 -0.722 0.000 2.324 130 V HA -0.207 3.913 4.120 0.000 0.000 0.250 130 V C -0.254 175.785 176.094 -0.092 0.000 1.060 130 V CA 2.572 64.754 62.300 -0.196 0.000 1.042 130 V CB -1.524 30.254 31.823 -0.075 0.000 0.650 130 V HN 0.630 nan 8.190 nan 0.000 0.450 131 P HA -0.119 nan 4.420 nan 0.000 0.216 131 P C 1.964 179.229 177.300 -0.059 0.000 1.153 131 P CA 1.345 64.413 63.100 -0.053 0.000 0.858 131 P CB -0.102 31.591 31.700 -0.010 0.000 0.789 132 V N -1.863 117.944 119.914 -0.178 0.000 2.343 132 V HA -0.246 3.874 4.120 0.000 0.000 0.247 132 V C 2.069 177.865 176.094 -0.495 0.000 1.051 132 V CA 1.807 63.880 62.300 -0.379 0.000 1.036 132 V CB -1.419 30.066 31.823 -0.564 0.000 0.654 132 V HN 0.075 nan 8.190 nan 0.000 0.451 133 Y N 0.033 120.175 120.300 -0.264 0.000 2.516 133 Y HA -0.083 4.467 4.550 0.000 0.000 0.291 133 Y C 2.591 178.478 175.900 -0.021 0.000 1.131 133 Y CA 0.914 58.885 58.100 -0.215 0.000 1.281 133 Y CB -0.174 38.124 38.460 -0.269 0.000 1.013 133 Y HN 0.313 nan 8.280 nan 0.000 0.554 134 Q N -0.345 119.572 119.800 0.196 0.000 2.137 134 Q HA -0.191 4.149 4.340 0.000 0.000 0.198 134 Q C 2.022 178.121 176.000 0.166 0.000 0.960 134 Q CA 1.375 57.346 55.803 0.280 0.000 0.847 134 Q CB 0.001 28.856 28.738 0.196 0.000 0.915 134 Q HN 0.363 nan 8.270 nan 0.000 0.448 135 E N 1.297 121.551 120.200 0.089 0.000 2.051 135 E HA -0.209 4.141 4.350 0.000 0.000 0.192 135 E C 1.769 178.438 176.600 0.116 0.000 0.991 135 E CA 0.889 57.357 56.400 0.113 0.000 0.799 135 E CB -0.322 29.475 29.700 0.162 0.000 0.748 135 E HN 0.227 nan 8.360 nan 0.000 0.449 136 L N 0.289 121.526 121.223 0.025 0.000 2.083 136 L HA -0.025 4.315 4.340 0.000 0.000 0.209 136 L C 2.255 179.166 176.870 0.068 0.000 1.083 136 L CA 2.240 57.089 54.840 0.015 0.000 0.752 136 L CB -0.970 40.960 42.059 -0.215 0.000 0.899 136 L HN 0.238 nan 8.230 nan 0.000 0.433 137 A N -0.515 122.372 122.820 0.111 0.000 1.898 137 A HA -0.194 4.126 4.320 0.000 0.000 0.216 137 A C 2.394 180.102 177.584 0.206 0.000 1.181 137 A CA 1.635 53.794 52.037 0.205 0.000 0.620 137 A CB -0.507 18.703 19.000 0.351 0.000 0.819 137 A HN 0.499 nan 8.150 nan 0.000 0.442 138 R N -0.685 119.922 120.500 0.179 0.000 2.120 138 R HA -0.066 4.274 4.340 0.000 0.000 0.234 138 R C 2.419 178.789 176.300 0.117 0.000 1.123 138 R CA 1.367 57.555 56.100 0.146 0.000 0.975 138 R CB -0.263 30.111 30.300 0.124 0.000 0.866 138 R HN 0.495 nan 8.270 nan 0.000 0.446 139 R N -0.313 120.253 120.500 0.109 0.000 2.066 139 R HA -0.061 4.279 4.340 0.000 0.000 0.232 139 R C 2.242 178.595 176.300 0.089 0.000 1.131 139 R CA 1.777 57.931 56.100 0.089 0.000 0.955 139 R CB -0.428 29.925 30.300 0.088 0.000 0.851 139 R HN 0.162 nan 8.270 nan 0.000 0.432 140 T N -0.217 114.397 114.554 0.101 0.000 2.720 140 T HA -0.015 4.335 4.350 0.000 0.000 0.268 140 T C 0.913 175.676 174.700 0.106 0.000 1.037 140 T CA 1.271 63.432 62.100 0.102 0.000 1.144 140 T CB -0.396 68.542 68.868 0.117 0.000 0.864 140 T HN 0.652 nan 8.240 nan 0.000 0.444 141 G N 0.280 109.154 108.800 0.123 0.000 2.721 141 G HA2 -0.080 3.880 3.960 0.000 0.000 0.686 141 G HA3 -0.080 3.880 3.960 0.000 0.000 0.686 141 G C 0.193 175.163 174.900 0.116 0.000 1.236 141 G CA -0.294 44.872 45.100 0.111 0.000 0.786 141 G HN 0.281 nan 8.290 nan 0.000 0.616 142 L N 0.895 122.181 121.223 0.104 0.000 1.990 142 L HA -0.038 4.302 4.340 0.000 0.000 0.213 142 L C 2.610 179.506 176.870 0.042 0.000 1.072 142 L CA 3.286 58.173 54.840 0.078 0.000 0.755 142 L CB -0.584 41.512 42.059 0.061 0.000 0.889 142 L HN 0.946 nan 8.230 nan 0.000 0.432 143 E N -0.800 119.426 120.200 0.042 0.000 2.058 143 E HA -0.259 4.091 4.350 0.000 0.000 0.194 143 E C 2.339 178.961 176.600 0.037 0.000 0.997 143 E CA 1.622 58.041 56.400 0.031 0.000 0.801 143 E CB -0.297 29.422 29.700 0.031 0.000 0.746 143 E HN 0.579 nan 8.360 nan 0.000 0.450 144 L N 0.093 121.349 121.223 0.054 0.000 2.056 144 L HA -0.158 4.182 4.340 0.000 0.000 0.207 144 L C 2.544 179.458 176.870 0.075 0.000 1.078 144 L CA 1.055 55.934 54.840 0.064 0.000 0.749 144 L CB -0.166 41.939 42.059 0.076 0.000 0.901 144 L HN 0.366 nan 8.230 nan 0.000 0.433 145 M N -0.096 119.556 119.600 0.086 0.000 2.067 145 M HA -0.276 4.204 4.480 0.000 0.000 0.260 145 M C 2.140 178.459 176.300 0.032 0.000 1.069 145 M CA 2.001 57.363 55.300 0.103 0.000 1.117 145 M CB -0.436 32.256 32.600 0.153 0.000 1.334 145 M HN 0.149 nan 8.290 nan 0.000 0.407 146 Q N 0.323 120.107 119.800 -0.027 0.000 2.135 146 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 146 Q C 2.022 178.020 176.000 -0.003 0.000 0.981 146 Q CA 1.955 57.723 55.803 -0.058 0.000 0.856 146 Q CB -0.491 28.210 28.738 -0.061 0.000 0.902 146 Q HN 0.466 nan 8.270 nan 0.000 0.425 147 K N -0.091 120.321 120.400 0.019 0.000 2.103 147 K HA -0.126 4.194 4.320 0.000 0.000 0.204 147 K C 1.467 178.094 176.600 0.044 0.000 1.052 147 K CA 1.264 57.568 56.287 0.028 0.000 0.945 147 K CB 0.132 32.649 32.500 0.029 0.000 0.722 147 K HN 0.233 nan 8.250 nan 0.000 0.443 148 E N 0.559 120.802 120.200 0.072 0.000 2.158 148 E HA -0.064 4.286 4.350 0.000 0.000 0.191 148 E C 2.100 178.778 176.600 0.130 0.000 0.982 148 E CA 0.589 57.053 56.400 0.105 0.000 0.823 148 E CB -0.031 29.768 29.700 0.165 0.000 0.766 148 E HN 0.083 nan 8.360 nan 0.000 0.468 149 V N 1.177 121.169 119.914 0.130 0.000 2.453 149 V HA -0.190 3.930 4.120 0.000 0.000 0.247 149 V C 2.305 178.486 176.094 0.146 0.000 1.048 149 V CA 1.385 63.789 62.300 0.172 0.000 1.049 149 V CB -0.291 31.617 31.823 0.142 0.000 0.672 149 V HN 0.081 nan 8.190 nan 0.000 0.457 150 K N 0.391 120.840 120.400 0.083 0.000 2.057 150 K HA -0.128 4.192 4.320 0.000 0.000 0.206 150 K C 2.320 178.953 176.600 0.055 0.000 1.050 150 K CA 1.376 57.699 56.287 0.061 0.000 0.935 150 K CB -0.341 32.178 32.500 0.031 0.000 0.715 150 K HN 0.283 nan 8.250 nan 0.000 0.439 151 R N 0.055 120.577 120.500 0.037 0.000 2.081 151 R HA -0.097 4.243 4.340 0.000 0.000 0.235 151 R C 1.878 178.174 176.300 -0.007 0.000 1.131 151 R CA 1.713 57.810 56.100 -0.004 0.000 0.960 151 R CB -0.166 30.107 30.300 -0.045 0.000 0.856 151 R HN 0.227 nan 8.270 nan 0.000 0.436 152 V N -0.858 119.082 119.914 0.044 0.000 3.461 152 V HA 0.046 4.166 4.120 0.000 0.000 0.267 152 V C 0.267 176.470 176.094 0.182 0.000 1.186 152 V CA 0.914 63.272 62.300 0.097 0.000 1.154 152 V CB -0.834 31.130 31.823 0.234 0.000 0.802 152 V HN 0.645 nan 8.190 nan 0.000 0.474 153 N N -0.139 118.659 118.700 0.164 0.000 2.746 153 N HA -0.276 4.464 4.740 0.000 0.000 0.250 153 N C -0.806 174.836 175.510 0.219 0.000 1.055 153 N CA 0.640 53.782 53.050 0.153 0.000 0.699 153 N CB -2.239 36.304 38.487 0.094 0.000 0.919 153 N HN 0.766 nan 8.380 nan 0.000 0.548 154 F N 1.173 121.193 119.950 0.116 0.000 2.421 154 F HA 0.521 5.048 4.527 0.000 0.000 0.358 154 F C 1.713 177.557 175.800 0.075 0.000 1.115 154 F CA 1.165 59.228 58.000 0.104 0.000 1.160 154 F CB 0.288 39.358 39.000 0.117 0.000 1.123 154 F HN 0.496 nan 8.300 nan 0.000 0.508 155 G N 5.415 113.999 108.800 -0.361 0.000 2.634 155 G HA2 -0.470 3.490 3.960 0.000 0.000 0.309 155 G HA3 -0.470 3.490 3.960 0.000 0.000 0.309 155 G C 0.685 175.564 174.900 -0.035 0.000 1.265 155 G CA 0.692 45.659 45.100 -0.221 0.000 0.998 155 G HN 1.063 nan 8.290 nan 0.000 0.551 156 N N 1.252 119.958 118.700 0.010 0.000 2.461 156 N HA 0.109 4.849 4.740 0.000 0.000 0.188 156 N C 1.490 177.027 175.510 0.046 0.000 1.134 156 N CA 2.030 55.096 53.050 0.026 0.000 0.878 156 N CB -0.567 37.935 38.487 0.025 0.000 0.972 156 N HN 2.162 nan 8.380 nan 0.000 0.456 157 T N -4.279 110.326 114.554 0.084 0.000 4.881 157 T HA -0.359 3.991 4.350 0.000 0.000 0.318 157 T C -0.172 174.548 174.700 0.033 0.000 1.054 157 T CA 1.200 63.358 62.100 0.095 0.000 2.138 157 T CB -2.777 66.139 68.868 0.079 0.000 2.039 157 T HN 0.600 nan 8.240 nan 0.000 0.926 158 N N 1.009 119.721 118.700 0.020 0.000 2.424 158 N HA 0.608 5.348 4.740 0.000 0.000 0.271 158 N C 0.994 176.459 175.510 -0.075 0.000 0.985 158 N CA -0.745 52.290 53.050 -0.025 0.000 0.921 158 N CB 1.085 39.570 38.487 -0.003 0.000 1.149 158 N HN 0.622 nan 8.380 nan 0.000 0.492 159 I N 0.568 121.017 120.570 -0.203 0.000 4.057 159 I HA 0.503 4.673 4.170 0.000 0.000 0.334 159 I C 1.007 177.023 176.117 -0.170 0.000 1.308 159 I CA -0.144 60.915 61.300 -0.402 0.000 1.125 159 I CB -0.311 37.005 38.000 -1.139 0.000 1.034 159 I HN 0.574 nan 8.210 nan 0.000 0.401 160 G N 2.714 111.462 108.800 -0.087 0.000 2.528 160 G HA2 -0.376 3.584 3.960 0.000 0.000 0.262 160 G HA3 -0.376 3.584 3.960 0.000 0.000 0.262 160 G C 0.610 175.500 174.900 -0.017 0.000 1.200 160 G CA 0.847 45.932 45.100 -0.025 0.000 0.951 160 G HN 0.616 nan 8.290 nan 0.000 0.566 161 T N -2.614 111.950 114.554 0.017 0.000 3.010 161 T HA 0.389 4.739 4.350 0.000 0.000 0.257 161 T C 0.603 175.337 174.700 0.057 0.000 1.020 161 T CA 1.140 63.256 62.100 0.027 0.000 0.938 161 T CB 0.456 69.338 68.868 0.022 0.000 1.049 161 T HN 0.566 nan 8.240 nan 0.000 0.522 162 Q N 1.646 121.498 119.800 0.087 0.000 2.430 162 Q HA 0.383 4.723 4.340 0.000 0.000 0.245 162 Q C 0.892 177.041 176.000 0.247 0.000 1.021 162 Q CA -0.282 55.588 55.803 0.112 0.000 0.867 162 Q CB 1.657 30.429 28.738 0.057 0.000 1.210 162 Q HN 0.149 nan 8.270 nan 0.000 0.487 163 V N 2.530 122.601 119.914 0.260 0.000 2.867 163 V HA -0.198 3.922 4.120 0.000 0.000 0.260 163 V C 0.766 177.150 176.094 0.483 0.000 1.099 163 V CA 2.339 64.909 62.300 0.449 0.000 1.122 163 V CB 0.065 32.069 31.823 0.302 0.000 0.708 163 V HN 0.668 nan 8.190 nan 0.000 0.490 164 D N -0.674 119.842 120.400 0.193 0.000 2.402 164 D HA 0.036 4.676 4.640 0.000 0.000 0.216 164 D C 0.799 176.787 176.300 -0.520 0.000 1.128 164 D CA 0.540 54.561 54.000 0.034 0.000 0.833 164 D CB -0.792 40.049 40.800 0.069 0.000 0.971 164 D HN 0.808 nan 8.370 nan 0.000 0.503 165 N N -0.530 117.752 118.700 -0.696 0.000 2.036 165 N HA -0.017 4.723 4.740 0.000 0.000 0.224 165 N C 0.628 175.664 175.510 -0.791 0.000 1.381 165 N CA -0.526 51.929 53.050 -0.992 0.000 0.746 165 N CB -0.732 37.467 38.487 -0.480 0.000 1.213 165 N HN 0.068 nan 8.380 nan 0.000 0.524 166 F N 0.678 120.387 119.950 -0.402 0.000 2.333 166 F HA 0.146 4.673 4.527 0.000 0.000 0.300 166 F C 1.609 177.321 175.800 -0.147 0.000 1.083 166 F CA 0.161 58.055 58.000 -0.177 0.000 1.395 166 F CB -0.613 38.358 39.000 -0.048 0.000 1.056 166 F HN 0.253 nan 8.300 nan 0.000 0.529 167 W N 0.397 121.325 121.300 -0.619 0.000 3.290 167 W HA 0.407 5.067 4.660 -0.000 0.000 0.287 167 W C 0.716 177.152 176.519 -0.137 0.000 1.288 167 W CA -0.145 56.959 57.345 -0.400 0.000 1.725 167 W CB -0.717 28.301 29.460 -0.736 0.000 1.103 167 W HN 0.034 nan 8.180 nan 0.000 0.670 168 L N 0.917 121.821 121.223 -0.533 0.000 2.467 168 L HA 0.133 4.473 4.340 0.000 0.000 0.213 168 L C 1.645 178.449 176.870 -0.109 0.000 1.053 168 L CA 0.597 55.253 54.840 -0.307 0.000 0.847 168 L CB 0.002 41.766 42.059 -0.492 0.000 1.075 168 L HN 0.012 nan 8.230 nan 0.000 0.479 169 V N -3.607 116.234 119.914 -0.122 0.000 3.199 169 V HA 0.728 4.848 4.120 0.000 0.000 0.331 169 V C 0.410 176.509 176.094 0.008 0.000 1.446 169 V CA -0.062 62.218 62.300 -0.033 0.000 1.120 169 V CB -0.247 31.544 31.823 -0.053 0.000 1.051 169 V HN 0.363 nan 8.190 nan 0.000 0.495 170 G N 1.773 110.591 108.800 0.031 0.000 2.661 170 G HA2 -0.039 3.921 3.960 0.000 0.000 0.685 170 G HA3 -0.039 3.921 3.960 0.000 0.000 0.685 170 G C -1.974 172.975 174.900 0.083 0.000 1.298 170 G CA -0.111 45.032 45.100 0.070 0.000 0.855 170 G HN 0.259 nan 8.290 nan 0.000 0.560 171 P HA 0.194 nan 4.420 nan 0.000 0.249 171 P C 0.886 178.242 177.300 0.093 0.000 1.229 171 P CA 0.076 63.219 63.100 0.072 0.000 0.788 171 P CB 0.228 31.954 31.700 0.044 0.000 1.072 172 L N 1.288 122.599 121.223 0.146 0.000 2.462 172 L HA 0.166 4.506 4.340 0.000 0.000 0.272 172 L C 0.117 177.089 176.870 0.170 0.000 1.166 172 L CA 0.964 55.907 54.840 0.172 0.000 0.880 172 L CB -0.144 42.081 42.059 0.277 0.000 1.142 172 L HN -0.170 nan 8.230 nan 0.000 0.473 173 K N 6.466 126.949 120.400 0.138 0.000 2.482 173 K HA 0.623 4.943 4.320 0.000 0.000 0.257 173 K C -1.301 175.350 176.600 0.085 0.000 0.969 173 K CA -0.640 55.730 56.287 0.138 0.000 0.842 173 K CB 2.612 35.164 32.500 0.087 0.000 1.359 173 K HN 0.682 nan 8.250 nan 0.000 0.441 174 I N -0.020 120.623 120.570 0.121 0.000 2.908 174 I HA 0.283 4.453 4.170 0.000 0.000 0.300 174 I C -0.801 175.449 176.117 0.221 0.000 1.385 174 I CA -0.422 60.887 61.300 0.015 0.000 1.004 174 I CB 2.508 40.342 38.000 -0.276 0.000 1.309 174 I HN 0.787 nan 8.210 nan 0.000 0.449 175 T N 2.030 116.681 114.554 0.162 0.000 2.934 175 T HA 0.514 4.864 4.350 0.000 0.000 0.283 175 T C -2.306 172.626 174.700 0.386 0.000 1.005 175 T CA -1.749 60.522 62.100 0.285 0.000 1.041 175 T CB 1.669 70.621 68.868 0.140 0.000 1.042 175 T HN 0.348 nan 8.240 nan 0.000 0.505 176 P HA -0.058 nan 4.420 nan 0.000 0.218 176 P C 1.619 179.089 177.300 0.283 0.000 1.148 176 P CA 0.424 63.804 63.100 0.467 0.000 0.822 176 P CB -0.033 31.840 31.700 0.288 0.000 0.784 177 V N -0.537 119.490 119.914 0.189 0.000 2.453 177 V HA -0.240 3.880 4.120 0.000 0.000 0.247 177 V C 2.357 178.514 176.094 0.105 0.000 1.048 177 V CA 1.785 64.161 62.300 0.127 0.000 1.049 177 V CB -1.094 30.779 31.823 0.084 0.000 0.672 177 V HN 0.176 nan 8.190 nan 0.000 0.457 178 Q N -0.741 119.108 119.800 0.082 0.000 2.167 178 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 178 Q C 2.284 178.304 176.000 0.033 0.000 0.970 178 Q CA 1.157 56.975 55.803 0.025 0.000 0.855 178 Q CB -0.075 28.628 28.738 -0.059 0.000 0.911 178 Q HN 0.637 nan 8.270 nan 0.000 0.438 179 E N 0.200 120.427 120.200 0.046 0.000 2.047 179 E HA -0.146 4.204 4.350 0.000 0.000 0.191 179 E C 2.262 178.968 176.600 0.175 0.000 0.987 179 E CA 1.683 58.113 56.400 0.049 0.000 0.799 179 E CB -0.039 29.645 29.700 -0.027 0.000 0.752 179 E HN 0.332 nan 8.360 nan 0.000 0.449 180 V N 0.764 120.783 119.914 0.175 0.000 2.407 180 V HA -0.192 3.928 4.120 0.000 0.000 0.248 180 V C 1.807 177.984 176.094 0.138 0.000 1.055 180 V CA 1.615 64.013 62.300 0.163 0.000 1.049 180 V CB -0.665 31.258 31.823 0.167 0.000 0.662 180 V HN 0.075 nan 8.190 nan 0.000 0.455 181 N N 0.180 118.956 118.700 0.126 0.000 2.244 181 N HA -0.089 4.651 4.740 0.000 0.000 0.183 181 N C 1.626 177.202 175.510 0.110 0.000 1.016 181 N CA 1.832 54.937 53.050 0.091 0.000 0.866 181 N CB -0.427 38.105 38.487 0.074 0.000 0.980 181 N HN 0.672 nan 8.380 nan 0.000 0.430 182 F N 1.719 121.693 119.950 0.040 0.000 2.163 182 F HA 0.017 4.544 4.527 -0.000 0.000 0.297 182 F C 2.197 178.040 175.800 0.071 0.000 1.094 182 F CA 1.118 59.168 58.000 0.082 0.000 1.290 182 F CB -0.199 38.890 39.000 0.149 0.000 1.017 182 F HN -0.005 nan 8.300 nan 0.000 0.483 183 A N -0.257 122.680 122.820 0.195 0.000 1.933 183 A HA -0.216 4.104 4.320 0.000 0.000 0.218 183 A C 1.929 179.454 177.584 -0.098 0.000 1.175 183 A CA 1.947 54.056 52.037 0.121 0.000 0.628 183 A CB -1.122 18.007 19.000 0.215 0.000 0.814 183 A HN 0.492 nan 8.150 nan 0.000 0.444 184 D N 0.035 120.408 120.400 -0.045 0.000 2.097 184 D HA -0.143 4.497 4.640 0.000 0.000 0.195 184 D C 1.291 177.534 176.300 -0.095 0.000 0.989 184 D CA 1.492 55.467 54.000 -0.042 0.000 0.827 184 D CB -0.204 40.597 40.800 0.002 0.000 0.966 184 D HN 0.358 nan 8.370 nan 0.000 0.456 185 D N -0.199 120.100 120.400 -0.167 0.000 2.097 185 D HA -0.145 4.495 4.640 0.000 0.000 0.195 185 D C 2.115 178.235 176.300 -0.300 0.000 0.989 185 D CA 0.511 54.390 54.000 -0.200 0.000 0.827 185 D CB -0.472 40.205 40.800 -0.206 0.000 0.966 185 D HN 0.221 nan 8.370 nan 0.000 0.456 186 L N 1.115 122.054 121.223 -0.474 0.000 2.017 186 L HA -0.070 4.270 4.340 0.000 0.000 0.208 186 L C 2.127 178.599 176.870 -0.663 0.000 1.073 186 L CA 1.834 56.378 54.840 -0.494 0.000 0.745 186 L CB -0.884 40.896 42.059 -0.466 0.000 0.894 186 L HN -0.019 nan 8.230 nan 0.000 0.432 187 A N -1.585 120.578 122.820 -1.096 0.000 2.024 187 A HA -0.233 4.087 4.320 0.000 0.000 0.220 187 A C 1.570 178.552 177.584 -1.004 0.000 1.164 187 A CA 1.881 52.923 52.037 -1.657 0.000 0.643 187 A CB -0.967 16.748 19.000 -2.142 0.000 0.806 187 A HN 0.734 nan 8.150 nan 0.000 0.451 188 H N -0.589 118.176 119.070 -0.508 0.000 2.505 188 H HA 0.185 4.741 4.556 0.000 0.000 0.286 188 H C -0.005 175.183 175.328 -0.234 0.000 1.072 188 H CA -0.043 55.818 56.048 -0.312 0.000 1.141 188 H CB 0.133 29.752 29.762 -0.238 0.000 1.550 188 H HN 0.435 nan 8.280 nan 0.000 0.547 189 N N 1.021 119.608 118.700 -0.189 0.000 2.721 189 N HA -0.240 4.500 4.740 0.000 0.000 0.249 189 N C 0.413 175.877 175.510 -0.076 0.000 1.072 189 N CA 0.589 53.565 53.050 -0.123 0.000 0.710 189 N CB -0.772 37.658 38.487 -0.095 0.000 0.993 189 N HN 0.604 nan 8.380 nan 0.000 0.547 190 R N -0.367 120.080 120.500 -0.088 0.000 2.312 190 R HA 0.235 4.575 4.340 0.000 0.000 0.205 190 R C 0.814 177.071 176.300 -0.072 0.000 0.904 190 R CA -0.051 56.006 56.100 -0.073 0.000 1.052 190 R CB 0.455 30.707 30.300 -0.079 0.000 1.014 190 R HN 0.216 nan 8.270 nan 0.000 0.503 191 L N 3.177 124.360 121.223 -0.066 0.000 2.467 191 L HA 0.129 4.469 4.340 0.000 0.000 0.270 191 L C -1.593 175.237 176.870 -0.067 0.000 1.205 191 L CA -1.645 53.177 54.840 -0.029 0.000 0.828 191 L CB 0.244 42.361 42.059 0.097 0.000 1.101 191 L HN -0.180 nan 8.230 nan 0.000 0.479 192 P HA 0.137 nan 4.420 nan 0.000 0.226 192 P C -1.073 175.854 177.300 -0.621 0.000 1.783 192 P CA 0.460 63.344 63.100 -0.359 0.000 0.980 192 P CB -0.451 31.036 31.700 -0.355 0.000 1.967 193 F N -0.249 119.681 119.950 -0.033 0.000 2.626 193 F HA 0.367 4.894 4.527 0.000 0.000 0.311 193 F C 0.912 176.689 175.800 -0.039 0.000 1.088 193 F CA -1.370 56.609 58.000 -0.036 0.000 0.949 193 F CB 1.821 40.794 39.000 -0.045 0.000 1.322 193 F HN -0.283 nan 8.300 nan 0.000 0.461 194 K N 1.252 121.756 120.400 0.174 0.000 2.455 194 K HA 0.018 4.338 4.320 0.000 0.000 0.269 194 K C 0.778 177.413 176.600 0.058 0.000 0.972 194 K CA -0.209 56.126 56.287 0.079 0.000 0.938 194 K CB 0.499 33.033 32.500 0.057 0.000 0.931 194 K HN 0.514 nan 8.250 nan 0.000 0.507 195 L N 2.439 123.676 121.223 0.025 0.000 2.046 195 L HA -0.207 4.133 4.340 0.000 0.000 0.208 195 L C 2.208 179.074 176.870 -0.005 0.000 1.077 195 L CA 1.955 56.797 54.840 0.003 0.000 0.747 195 L CB -0.609 41.447 42.059 -0.006 0.000 0.896 195 L HN 0.758 nan 8.230 nan 0.000 0.432 196 E N -0.703 119.496 120.200 -0.001 0.000 2.077 196 E HA -0.184 4.166 4.350 0.000 0.000 0.193 196 E C 1.995 178.581 176.600 -0.024 0.000 0.989 196 E CA 2.071 58.466 56.400 -0.008 0.000 0.800 196 E CB -0.551 29.149 29.700 -0.001 0.000 0.746 196 E HN 0.559 nan 8.360 nan 0.000 0.452 197 T N 0.812 115.349 114.554 -0.028 0.000 2.684 197 T HA -0.201 4.149 4.350 0.000 0.000 0.267 197 T C 1.799 176.443 174.700 -0.093 0.000 1.036 197 T CA 1.742 63.797 62.100 -0.075 0.000 1.148 197 T CB -0.287 68.528 68.868 -0.087 0.000 0.863 197 T HN 0.323 nan 8.240 nan 0.000 0.436 198 Q N 0.304 120.067 119.800 -0.060 0.000 2.124 198 Q HA -0.094 4.247 4.340 0.000 0.000 0.202 198 Q C 2.499 178.466 176.000 -0.054 0.000 0.977 198 Q CA 0.894 56.655 55.803 -0.070 0.000 0.850 198 Q CB -0.065 28.643 28.738 -0.050 0.000 0.901 198 Q HN 0.436 nan 8.270 nan 0.000 0.429 199 E N 1.048 121.223 120.200 -0.042 0.000 2.106 199 E HA -0.165 4.185 4.350 0.000 0.000 0.192 199 E C 1.750 178.344 176.600 -0.009 0.000 0.984 199 E CA 0.901 57.285 56.400 -0.027 0.000 0.806 199 E CB 0.027 29.713 29.700 -0.022 0.000 0.750 199 E HN 0.445 nan 8.360 nan 0.000 0.458 200 E N 0.288 120.475 120.200 -0.020 0.000 2.051 200 E HA -0.133 4.218 4.350 0.000 0.000 0.192 200 E C 2.190 178.786 176.600 -0.007 0.000 0.991 200 E CA 1.213 57.605 56.400 -0.014 0.000 0.799 200 E CB 0.070 29.751 29.700 -0.032 0.000 0.748 200 E HN 0.018 nan 8.360 nan 0.000 0.449 201 V N 1.476 121.372 119.914 -0.029 0.000 2.427 201 V HA -0.226 3.894 4.120 0.000 0.000 0.248 201 V C 2.042 178.161 176.094 0.041 0.000 1.051 201 V CA 1.560 63.849 62.300 -0.018 0.000 1.048 201 V CB -0.348 31.435 31.823 -0.068 0.000 0.666 201 V HN 0.193 nan 8.190 nan 0.000 0.456 202 K N 0.162 120.600 120.400 0.064 0.000 2.147 202 K HA -0.167 4.153 4.320 0.000 0.000 0.205 202 K C 2.151 178.853 176.600 0.168 0.000 1.049 202 K CA 1.190 57.559 56.287 0.138 0.000 0.936 202 K CB -0.199 32.364 32.500 0.105 0.000 0.722 202 K HN 0.427 nan 8.250 nan 0.000 0.446 203 K N 0.412 120.887 120.400 0.125 0.000 2.283 203 K HA -0.034 4.286 4.320 0.000 0.000 0.202 203 K C 1.881 178.554 176.600 0.121 0.000 1.048 203 K CA 1.056 57.437 56.287 0.156 0.000 0.948 203 K CB -0.016 32.538 32.500 0.089 0.000 0.742 203 K HN 0.161 nan 8.250 nan 0.000 0.458 204 M N 0.307 119.957 119.600 0.083 0.000 2.562 204 M HA -0.029 4.451 4.480 0.000 0.000 0.257 204 M C 1.160 177.478 176.300 0.030 0.000 1.099 204 M CA 1.022 56.349 55.300 0.045 0.000 1.099 204 M CB 0.158 32.776 32.600 0.029 0.000 1.427 204 M HN 0.052 nan 8.290 nan 0.000 0.489 205 L N 0.121 121.385 121.223 0.068 0.000 2.628 205 L HA 0.202 4.542 4.340 0.000 0.000 0.229 205 L C 0.208 177.018 176.870 -0.099 0.000 1.137 205 L CA -0.507 54.338 54.840 0.008 0.000 0.909 205 L CB -0.013 42.044 42.059 -0.003 0.000 1.137 205 L HN 0.176 nan 8.230 nan 0.000 0.470 206 L N 2.169 123.289 121.223 -0.172 0.000 2.456 206 L HA 0.102 4.442 4.340 0.000 0.000 0.277 206 L C 0.839 177.536 176.870 -0.287 0.000 1.124 206 L CA 0.617 55.154 54.840 -0.505 0.000 0.880 206 L CB 0.351 42.130 42.059 -0.466 0.000 1.192 206 L HN 0.218 nan 8.230 nan 0.000 0.463 207 I N 1.074 121.481 120.570 -0.272 0.000 4.181 207 I HA 0.433 4.603 4.170 0.000 0.000 0.331 207 I C 0.307 176.342 176.117 -0.137 0.000 1.312 207 I CA -0.353 60.867 61.300 -0.134 0.000 1.146 207 I CB 0.042 38.021 38.000 -0.036 0.000 1.074 207 I HN 0.550 nan 8.210 nan 0.000 0.402 208 K N 1.375 121.645 120.400 -0.218 0.000 2.598 208 K HA 0.413 4.733 4.320 0.000 0.000 0.271 208 K C -1.659 174.795 176.600 -0.243 0.000 0.947 208 K CA -0.441 55.709 56.287 -0.229 0.000 0.854 208 K CB 2.136 34.450 32.500 -0.311 0.000 1.401 208 K HN 0.143 nan 8.250 nan 0.000 0.415 209 E N 2.183 122.261 120.200 -0.204 0.000 2.224 209 E HA 0.438 4.788 4.350 0.000 0.000 0.265 209 E C -1.417 175.091 176.600 -0.153 0.000 0.878 209 E CA -1.076 55.228 56.400 -0.160 0.000 0.759 209 E CB 2.483 32.111 29.700 -0.121 0.000 1.164 209 E HN 0.211 nan 8.360 nan 0.000 0.414 210 V N 2.725 122.558 119.914 -0.136 0.000 2.488 210 V HA 0.207 4.327 4.120 0.000 0.000 0.293 210 V C -0.108 175.940 176.094 -0.076 0.000 1.027 210 V CA -1.068 61.157 62.300 -0.125 0.000 0.862 210 V CB 1.158 32.877 31.823 -0.174 0.000 1.008 210 V HN 0.872 nan 8.190 nan 0.000 0.428 211 N N 3.761 122.426 118.700 -0.059 0.000 2.688 211 N HA -0.244 4.496 4.740 0.000 0.000 0.258 211 N C 1.176 176.674 175.510 -0.020 0.000 1.016 211 N CA 0.536 53.566 53.050 -0.035 0.000 0.747 211 N CB -0.639 37.831 38.487 -0.029 0.000 0.895 211 N HN 1.505 nan 8.380 nan 0.000 0.543 212 G N -1.567 107.222 108.800 -0.019 0.000 2.184 212 G HA2 -0.349 3.611 3.960 0.000 0.000 0.264 212 G HA3 -0.349 3.611 3.960 0.000 0.000 0.264 212 G C 0.067 174.973 174.900 0.010 0.000 0.975 212 G CA 0.532 45.632 45.100 -0.002 0.000 0.642 212 G HN 0.503 nan 8.290 nan 0.000 0.536 213 S N 0.439 116.137 115.700 -0.003 0.000 2.525 213 S HA 0.637 5.107 4.470 0.000 0.000 0.290 213 S C -0.027 174.566 174.600 -0.013 0.000 1.152 213 S CA -0.583 57.626 58.200 0.016 0.000 1.072 213 S CB 1.708 64.915 63.200 0.012 0.000 1.027 213 S HN 0.394 nan 8.310 nan 0.000 0.500 214 K N 1.979 122.396 120.400 0.028 0.000 2.274 214 K HA 0.482 4.802 4.320 0.000 0.000 0.262 214 K C -1.258 175.298 176.600 -0.074 0.000 0.961 214 K CA -0.618 55.632 56.287 -0.062 0.000 0.833 214 K CB 1.412 33.910 32.500 -0.005 0.000 1.102 214 K HN 0.360 nan 8.250 nan 0.000 0.436 215 I N 3.505 123.948 120.570 -0.211 0.000 2.312 215 I HA 0.184 4.354 4.170 0.000 0.000 0.290 215 I C -0.882 175.010 176.117 -0.376 0.000 1.008 215 I CA -0.341 60.879 61.300 -0.134 0.000 1.226 215 I CB 0.347 38.330 38.000 -0.029 0.000 1.371 215 I HN 0.399 nan 8.210 nan 0.000 0.468 216 Y N 5.606 125.614 120.300 -0.486 0.000 2.331 216 Y HA 0.800 5.350 4.550 0.000 0.000 0.338 216 Y C 0.359 175.855 175.900 -0.673 0.000 0.976 216 Y CA -0.554 57.103 58.100 -0.739 0.000 1.137 216 Y CB 1.496 39.080 38.460 -1.461 0.000 1.172 216 Y HN 0.657 nan 8.280 nan 0.000 0.478 217 A N 2.848 125.530 122.820 -0.230 0.000 2.610 217 A HA 0.795 5.115 4.320 0.000 0.000 0.291 217 A C -1.835 175.725 177.584 -0.040 0.000 1.086 217 A CA -1.007 50.962 52.037 -0.114 0.000 0.677 217 A CB 1.891 20.950 19.000 0.098 0.000 1.278 217 A HN 0.424 nan 8.150 nan 0.000 0.414 218 K N 0.660 121.058 120.400 -0.003 0.000 2.426 218 K HA 0.648 4.968 4.320 0.000 0.000 0.254 218 K C -0.069 176.568 176.600 0.061 0.000 0.936 218 K CA 0.210 56.498 56.287 0.002 0.000 0.801 218 K CB 1.525 34.001 32.500 -0.040 0.000 1.139 218 K HN 1.038 nan 8.250 nan 0.000 0.424 219 S N 1.468 117.216 115.700 0.080 0.000 2.669 219 S HA 0.870 5.340 4.470 0.000 0.000 0.270 219 S C 0.222 174.930 174.600 0.181 0.000 1.225 219 S CA -0.368 57.919 58.200 0.145 0.000 0.991 219 S CB 1.449 64.727 63.200 0.130 0.000 0.987 219 S HN 0.729 nan 8.310 nan 0.000 0.552 220 G N -0.438 108.538 108.800 0.292 0.000 2.733 220 G HA2 0.517 4.477 3.960 0.000 0.000 0.297 220 G HA3 0.517 4.477 3.960 0.000 0.000 0.297 220 G C -2.275 172.925 174.900 0.500 0.000 1.422 220 G CA -0.614 44.712 45.100 0.378 0.000 0.942 220 G HN 0.763 nan 8.290 nan 0.000 0.510 221 W N 2.134 123.584 121.300 0.251 0.000 2.725 221 W HA 0.532 5.192 4.660 0.000 0.000 0.305 221 W C -0.215 176.414 176.519 0.185 0.000 1.045 221 W CA -1.619 55.840 57.345 0.189 0.000 1.202 221 W CB 1.182 30.721 29.460 0.132 0.000 1.083 221 W HN 0.935 nan 8.180 nan 0.000 0.343 222 G N 4.535 113.683 108.800 0.580 0.000 2.394 222 G HA2 0.385 4.345 3.960 0.000 0.000 0.298 222 G HA3 0.385 4.345 3.960 0.000 0.000 0.298 222 G C 0.329 175.431 174.900 0.336 0.000 1.087 222 G CA -0.308 45.012 45.100 0.366 0.000 1.035 222 G HN 0.504 nan 8.290 nan 0.000 0.420 223 M N 2.588 122.269 119.600 0.136 0.000 2.492 223 M HA 0.152 4.632 4.480 0.000 0.000 0.255 223 M C 2.141 178.475 176.300 0.056 0.000 1.139 223 M CA 0.362 55.698 55.300 0.060 0.000 1.096 223 M CB 0.937 33.437 32.600 -0.166 0.000 1.360 223 M HN 0.543 nan 8.290 nan 0.000 0.480 224 G N 0.695 109.523 108.800 0.047 0.000 3.327 224 G HA2 0.369 4.329 3.960 0.000 0.000 0.240 224 G HA3 0.369 4.329 3.960 0.000 0.000 0.240 224 G C -0.065 174.864 174.900 0.049 0.000 1.222 224 G CA 0.035 45.150 45.100 0.026 0.000 0.871 224 G HN 0.181 nan 8.290 nan 0.000 0.525 225 V N -0.820 119.146 119.914 0.086 0.000 3.078 225 V HA 0.659 4.779 4.120 0.000 0.000 0.311 225 V C -0.569 175.585 176.094 0.101 0.000 1.138 225 V CA -0.672 61.685 62.300 0.095 0.000 1.007 225 V CB 2.536 34.436 31.823 0.128 0.000 1.045 225 V HN 0.053 nan 8.190 nan 0.000 0.432 226 T N 3.356 117.963 114.554 0.088 0.000 2.881 226 T HA 0.561 4.911 4.350 0.000 0.000 0.291 226 T C -2.392 172.357 174.700 0.081 0.000 0.990 226 T CA -0.650 61.499 62.100 0.081 0.000 0.976 226 T CB 1.644 70.548 68.868 0.059 0.000 0.970 226 T HN 0.720 nan 8.240 nan 0.000 0.438 227 P HA 0.305 nan 4.420 nan 0.000 0.274 227 P C -0.606 176.758 177.300 0.107 0.000 1.246 227 P CA -0.677 62.474 63.100 0.084 0.000 0.795 227 P CB 0.913 32.652 31.700 0.065 0.000 1.006 228 Q N -0.410 119.460 119.800 0.117 0.000 2.373 228 Q HA 0.370 4.710 4.340 0.000 0.000 0.255 228 Q C -0.420 175.619 176.000 0.065 0.000 0.980 228 Q CA -0.320 55.586 55.803 0.172 0.000 0.882 228 Q CB 1.235 30.157 28.738 0.305 0.000 1.249 228 Q HN 0.265 nan 8.270 nan 0.000 0.438 229 V N 1.278 121.239 119.914 0.077 0.000 2.604 229 V HA 0.832 4.952 4.120 0.000 0.000 0.305 229 V C -0.537 175.455 176.094 -0.172 0.000 1.043 229 V CA -0.308 61.901 62.300 -0.151 0.000 0.888 229 V CB 1.809 33.520 31.823 -0.187 0.000 0.995 229 V HN 0.803 nan 8.190 nan 0.000 0.429 230 G N 4.597 113.159 108.800 -0.398 0.000 2.448 230 G HA2 0.688 4.648 3.960 0.000 0.000 0.324 230 G HA3 0.688 4.648 3.960 0.000 0.000 0.324 230 G C -1.852 172.885 174.900 -0.272 0.000 1.203 230 G CA -0.592 44.326 45.100 -0.303 0.000 0.954 230 G HN 0.732 nan 8.290 nan 0.000 0.480 231 W N 0.014 121.306 121.300 -0.013 0.000 3.029 231 W HA 0.691 5.351 4.660 -0.000 0.000 0.339 231 W C -1.009 175.545 176.519 0.058 0.000 1.198 231 W CA -0.848 56.519 57.345 0.037 0.000 1.148 231 W CB 2.603 32.112 29.460 0.081 0.000 1.451 231 W HN 0.460 nan 8.180 nan 0.000 0.564 232 L N 2.233 123.714 121.223 0.429 0.000 2.811 232 L HA 0.437 4.777 4.340 0.000 0.000 0.251 232 L C -1.046 176.058 176.870 0.391 0.000 0.971 232 L CA 0.145 55.178 54.840 0.323 0.000 0.990 232 L CB 0.940 43.144 42.059 0.240 0.000 1.320 232 L HN 0.335 nan 8.230 nan 0.000 0.473 233 T N 2.502 117.185 114.554 0.215 0.000 2.855 233 T HA 0.984 5.334 4.350 0.000 0.000 0.281 233 T C 0.191 174.780 174.700 -0.187 0.000 1.007 233 T CA 0.070 62.194 62.100 0.041 0.000 1.009 233 T CB 1.821 70.731 68.868 0.070 0.000 0.983 233 T HN 0.919 nan 8.240 nan 0.000 0.455 234 G N 1.181 109.638 108.800 -0.571 0.000 2.512 234 G HA2 0.493 4.453 3.960 0.000 0.000 0.181 234 G HA3 0.493 4.453 3.960 0.000 0.000 0.181 234 G C -2.354 172.271 174.900 -0.458 0.000 1.173 234 G CA -0.241 44.585 45.100 -0.456 0.000 0.988 234 G HN 0.955 nan 8.290 nan 0.000 0.485 235 W N -0.753 120.325 121.300 -0.370 0.000 3.161 235 W HA 0.661 5.321 4.660 0.000 0.000 0.314 235 W C -0.975 175.747 176.519 0.337 0.000 1.245 235 W CA -0.861 56.481 57.345 -0.005 0.000 1.191 235 W CB 0.743 30.194 29.460 -0.016 0.000 1.392 235 W HN 1.064 nan 8.180 nan 0.000 0.568 236 V N -0.300 119.949 119.914 0.559 0.000 2.435 236 V HA 0.598 4.718 4.120 0.000 0.000 0.290 236 V C -0.524 175.819 176.094 0.416 0.000 1.030 236 V CA -0.794 61.736 62.300 0.384 0.000 0.881 236 V CB 1.550 33.547 31.823 0.290 0.000 0.983 236 V HN 0.791 nan 8.190 nan 0.000 0.445 237 E N 3.662 124.083 120.200 0.368 0.000 2.092 237 E HA 0.359 4.709 4.350 0.000 0.000 0.271 237 E C -0.374 176.341 176.600 0.193 0.000 0.919 237 E CA -0.507 56.084 56.400 0.318 0.000 0.760 237 E CB 1.159 31.083 29.700 0.375 0.000 1.106 237 E HN 0.866 nan 8.360 nan 0.000 0.408 238 Q N 2.033 121.922 119.800 0.148 0.000 2.312 238 Q HA 0.262 4.602 4.340 0.000 0.000 0.236 238 Q C 1.109 177.158 176.000 0.081 0.000 0.965 238 Q CA 0.070 55.933 55.803 0.100 0.000 0.894 238 Q CB 1.323 30.113 28.738 0.088 0.000 1.225 238 Q HN 0.758 nan 8.270 nan 0.000 0.478 239 A N 2.391 125.247 122.820 0.059 0.000 1.903 239 A HA -0.314 4.006 4.320 0.000 0.000 0.219 239 A C 1.500 179.111 177.584 0.046 0.000 1.191 239 A CA 2.420 54.486 52.037 0.047 0.000 0.638 239 A CB -1.042 17.977 19.000 0.033 0.000 0.823 239 A HN 0.957 nan 8.150 nan 0.000 0.451 240 N N -1.194 117.533 118.700 0.045 0.000 2.609 240 N HA 0.258 4.998 4.740 0.000 0.000 0.190 240 N C 1.032 176.568 175.510 0.043 0.000 1.157 240 N CA 1.532 54.606 53.050 0.040 0.000 0.918 240 N CB -0.318 38.193 38.487 0.039 0.000 0.978 240 N HN 0.937 nan 8.380 nan 0.000 0.448 241 G N -0.633 108.198 108.800 0.052 0.000 2.217 241 G HA2 -0.374 3.586 3.960 0.000 0.000 0.246 241 G HA3 -0.374 3.586 3.960 0.000 0.000 0.246 241 G C 0.028 174.957 174.900 0.048 0.000 0.990 241 G CA 0.210 45.337 45.100 0.046 0.000 0.627 241 G HN 0.640 nan 8.290 nan 0.000 0.522 242 K N 1.273 121.711 120.400 0.062 0.000 2.401 242 K HA 0.405 4.725 4.320 0.000 0.000 0.278 242 K C 0.037 176.694 176.600 0.095 0.000 1.018 242 K CA 0.167 56.498 56.287 0.074 0.000 0.981 242 K CB 0.168 32.715 32.500 0.080 0.000 0.933 242 K HN 0.257 nan 8.250 nan 0.000 0.477 243 K N 4.729 125.176 120.400 0.078 0.000 2.274 243 K HA 0.386 4.706 4.320 0.000 0.000 0.262 243 K C -0.658 176.043 176.600 0.168 0.000 0.961 243 K CA -0.441 55.899 56.287 0.087 0.000 0.833 243 K CB 1.401 33.766 32.500 -0.226 0.000 1.102 243 K HN 0.472 nan 8.250 nan 0.000 0.436 244 I N 5.570 126.299 120.570 0.266 0.000 2.437 244 I HA 0.238 4.408 4.170 0.000 0.000 0.279 244 I C -2.201 174.152 176.117 0.393 0.000 1.028 244 I CA -2.345 59.125 61.300 0.283 0.000 1.142 244 I CB 1.524 39.677 38.000 0.255 0.000 1.266 244 I HN 0.341 nan 8.210 nan 0.000 0.461 245 P HA 0.303 nan 4.420 nan 0.000 0.274 245 P C -1.098 176.399 177.300 0.327 0.000 1.231 245 P CA 0.094 63.364 63.100 0.283 0.000 0.790 245 P CB 0.968 32.772 31.700 0.174 0.000 0.951 246 F N -2.035 118.079 119.950 0.273 0.000 2.685 246 F HA 0.753 5.280 4.527 -0.000 0.000 0.315 246 F C -1.208 174.742 175.800 0.250 0.000 1.126 246 F CA -1.293 56.850 58.000 0.238 0.000 0.950 246 F CB 1.214 40.344 39.000 0.217 0.000 1.360 246 F HN 0.268 nan 8.300 nan 0.000 0.469 247 S N 2.443 118.458 115.700 0.524 0.000 2.653 247 S HA 0.496 4.966 4.470 0.000 0.000 0.268 247 S C -2.067 172.817 174.600 0.472 0.000 1.153 247 S CA -0.620 57.856 58.200 0.459 0.000 1.036 247 S CB 0.759 64.184 63.200 0.376 0.000 1.103 247 S HN 0.921 nan 8.310 nan 0.000 0.466 248 L N 5.413 126.925 121.223 0.482 0.000 2.292 248 L HA 0.668 5.008 4.340 0.000 0.000 0.284 248 L C -0.769 176.227 176.870 0.211 0.000 1.065 248 L CA 0.083 55.122 54.840 0.332 0.000 0.806 248 L CB 1.133 43.343 42.059 0.252 0.000 1.175 248 L HN 0.856 nan 8.230 nan 0.000 0.431 249 N N 6.838 125.548 118.700 0.017 0.000 2.454 249 N HA 0.549 5.290 4.740 0.000 0.000 0.291 249 N C -1.570 173.744 175.510 -0.327 0.000 1.079 249 N CA -0.378 52.428 53.050 -0.407 0.000 0.893 249 N CB 1.963 40.014 38.487 -0.725 0.000 1.512 249 N HN 0.823 nan 8.380 nan 0.000 0.497 250 L N -0.230 120.755 121.223 -0.396 0.000 2.502 250 L HA 0.686 5.026 4.340 0.000 0.000 0.253 250 L C -0.723 175.942 176.870 -0.341 0.000 1.070 250 L CA -0.902 53.785 54.840 -0.255 0.000 0.871 250 L CB 2.014 44.054 42.059 -0.031 0.000 1.487 250 L HN 0.409 nan 8.230 nan 0.000 0.408 251 E N 1.714 121.779 120.200 -0.225 0.000 2.259 251 E HA 0.379 4.729 4.350 0.000 0.000 0.281 251 E C -1.056 175.426 176.600 -0.196 0.000 1.027 251 E CA -0.823 55.463 56.400 -0.189 0.000 0.838 251 E CB 1.080 30.721 29.700 -0.098 0.000 1.066 251 E HN 0.463 nan 8.360 nan 0.000 0.401 252 M N 3.356 122.820 119.600 -0.226 0.000 2.367 252 M HA 0.358 4.838 4.480 0.000 0.000 0.339 252 M C -0.477 175.790 176.300 -0.056 0.000 1.177 252 M CA -0.255 54.866 55.300 -0.298 0.000 1.068 252 M CB 1.336 33.509 32.600 -0.711 0.000 1.602 252 M HN 0.388 nan 8.290 nan 0.000 0.457 253 K N 0.969 121.354 120.400 -0.024 0.000 2.318 253 K HA 0.472 4.792 4.320 0.000 0.000 0.249 253 K C -0.789 175.896 176.600 0.142 0.000 0.942 253 K CA -0.985 55.339 56.287 0.063 0.000 0.808 253 K CB 1.662 34.174 32.500 0.021 0.000 1.189 253 K HN 0.411 nan 8.250 nan 0.000 0.428 254 E N 0.351 120.642 120.200 0.151 0.000 2.452 254 E HA 0.125 4.475 4.350 0.000 0.000 0.261 254 E C 0.914 177.586 176.600 0.119 0.000 0.987 254 E CA 1.295 57.790 56.400 0.158 0.000 0.926 254 E CB 0.150 29.910 29.700 0.101 0.000 0.934 254 E HN 0.816 nan 8.360 nan 0.000 0.452 255 G N 2.148 111.030 108.800 0.136 0.000 2.132 255 G HA2 -0.318 3.642 3.960 0.000 0.000 0.234 255 G HA3 -0.318 3.642 3.960 0.000 0.000 0.234 255 G C -0.006 174.947 174.900 0.088 0.000 0.989 255 G CA 0.158 45.314 45.100 0.093 0.000 0.676 255 G HN 0.449 nan 8.290 nan 0.000 0.522 256 M N 1.412 121.090 119.600 0.130 0.000 2.364 256 M HA 0.628 5.108 4.480 0.000 0.000 0.334 256 M C 0.533 176.889 176.300 0.094 0.000 1.107 256 M CA -0.601 54.729 55.300 0.050 0.000 0.988 256 M CB 1.659 34.232 32.600 -0.045 0.000 1.673 256 M HN 0.224 nan 8.290 nan 0.000 0.441 257 S N 2.550 118.265 115.700 0.025 0.000 2.528 257 S HA 0.311 4.781 4.470 0.000 0.000 0.277 257 S C 1.257 175.850 174.600 -0.012 0.000 1.297 257 S CA 0.081 58.311 58.200 0.050 0.000 1.052 257 S CB 0.993 64.197 63.200 0.006 0.000 0.917 257 S HN 0.923 nan 8.310 nan 0.000 0.492 258 G N 2.745 111.622 108.800 0.128 0.000 2.470 258 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 258 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 258 G C 1.536 176.411 174.900 -0.042 0.000 1.121 258 G CA 0.899 46.041 45.100 0.071 0.000 0.766 258 G HN 0.975 nan 8.290 nan 0.000 0.553 259 S N 0.957 116.632 115.700 -0.041 0.000 2.507 259 S HA -0.067 4.403 4.470 0.000 0.000 0.235 259 S C 2.300 176.803 174.600 -0.161 0.000 0.988 259 S CA 0.877 59.025 58.200 -0.086 0.000 0.944 259 S CB -0.498 62.667 63.200 -0.058 0.000 0.762 259 S HN 0.675 nan 8.310 nan 0.000 0.526 260 I N -0.283 120.181 120.570 -0.176 0.000 2.361 260 I HA -0.132 4.038 4.170 0.000 0.000 0.251 260 I C 2.510 178.455 176.117 -0.287 0.000 1.133 260 I CA 0.937 62.101 61.300 -0.227 0.000 1.413 260 I CB -0.475 37.393 38.000 -0.220 0.000 1.073 260 I HN 0.103 nan 8.210 nan 0.000 0.424 261 R N 1.564 121.909 120.500 -0.258 0.000 2.091 261 R HA -0.142 4.199 4.340 0.000 0.000 0.238 261 R C 2.026 178.132 176.300 -0.323 0.000 1.136 261 R CA 2.285 58.240 56.100 -0.242 0.000 0.959 261 R CB -0.657 29.554 30.300 -0.149 0.000 0.856 261 R HN 0.504 nan 8.270 nan 0.000 0.437 262 N N 0.369 118.839 118.700 -0.383 0.000 2.171 262 N HA -0.108 4.632 4.740 0.000 0.000 0.184 262 N C 1.419 176.306 175.510 -1.039 0.000 1.021 262 N CA 1.070 53.671 53.050 -0.748 0.000 0.854 262 N CB -0.000 38.166 38.487 -0.535 0.000 0.994 262 N HN 0.279 nan 8.380 nan 0.000 0.426 263 E N 0.397 120.259 120.200 -0.564 0.000 2.110 263 E HA -0.093 4.257 4.350 0.000 0.000 0.193 263 E C 1.678 178.013 176.600 -0.442 0.000 0.988 263 E CA 0.753 56.907 56.400 -0.409 0.000 0.804 263 E CB -0.089 29.454 29.700 -0.262 0.000 0.745 263 E HN 0.388 nan 8.360 nan 0.000 0.458 264 I N 0.783 121.076 120.570 -0.462 0.000 2.353 264 I HA -0.203 3.967 4.170 0.000 0.000 0.248 264 I C 2.275 178.153 176.117 -0.398 0.000 1.119 264 I CA 0.937 61.946 61.300 -0.484 0.000 1.417 264 I CB -0.198 37.422 38.000 -0.633 0.000 1.078 264 I HN 0.098 nan 8.210 nan 0.000 0.421 265 T N 0.121 114.419 114.554 -0.426 0.000 2.737 265 T HA -0.184 4.166 4.350 0.000 0.000 0.265 265 T C 1.769 176.313 174.700 -0.259 0.000 1.038 265 T CA 1.523 63.404 62.100 -0.364 0.000 1.144 265 T CB -0.436 68.171 68.868 -0.434 0.000 0.866 265 T HN 0.337 nan 8.240 nan 0.000 0.434 266 Y N 1.420 121.563 120.300 -0.262 0.000 2.145 266 Y HA -0.092 4.458 4.550 0.000 0.000 0.286 266 Y C 2.719 178.479 175.900 -0.234 0.000 1.145 266 Y CA 0.524 58.484 58.100 -0.232 0.000 1.148 266 Y CB -0.164 38.179 38.460 -0.193 0.000 0.981 266 Y HN 0.108 nan 8.280 nan 0.000 0.507 267 K N 0.037 120.328 120.400 -0.182 0.000 2.147 267 K HA -0.128 4.192 4.320 0.000 0.000 0.205 267 K C 2.208 178.726 176.600 -0.137 0.000 1.049 267 K CA 1.478 57.555 56.287 -0.351 0.000 0.936 267 K CB -0.221 31.712 32.500 -0.945 0.000 0.722 267 K HN 0.166 nan 8.250 nan 0.000 0.446 268 S N 1.220 116.894 115.700 -0.043 0.000 2.357 268 S HA -0.072 4.398 4.470 0.000 0.000 0.221 268 S C 1.827 176.414 174.600 -0.021 0.000 1.031 268 S CA 0.736 59.001 58.200 0.108 0.000 0.982 268 S CB -0.131 63.124 63.200 0.091 0.000 0.853 268 S HN 0.074 nan 8.310 nan 0.000 0.458 269 L N 1.902 123.082 121.223 -0.071 0.000 2.042 269 L HA -0.059 4.281 4.340 0.000 0.000 0.210 269 L C 2.431 179.273 176.870 -0.047 0.000 1.076 269 L CA 1.681 56.474 54.840 -0.079 0.000 0.749 269 L CB -1.004 40.988 42.059 -0.111 0.000 0.893 269 L HN 0.396 nan 8.230 nan 0.000 0.432 270 E N -0.755 119.426 120.200 -0.033 0.000 2.046 270 E HA -0.234 4.116 4.350 0.000 0.000 0.190 270 E C 2.091 178.694 176.600 0.006 0.000 0.982 270 E CA 0.956 57.345 56.400 -0.018 0.000 0.800 270 E CB -0.192 29.492 29.700 -0.026 0.000 0.756 270 E HN 0.475 nan 8.360 nan 0.000 0.449 271 N N 0.770 119.495 118.700 0.041 0.000 2.192 271 N HA -0.187 4.553 4.740 0.000 0.000 0.188 271 N C 1.780 177.291 175.510 0.001 0.000 1.013 271 N CA 1.019 54.124 53.050 0.092 0.000 0.863 271 N CB -0.084 38.522 38.487 0.199 0.000 0.990 271 N HN 0.277 nan 8.380 nan 0.000 0.430 272 L N -0.458 120.678 121.223 -0.145 0.000 2.558 272 L HA 0.152 4.492 4.340 0.000 0.000 0.225 272 L C 1.371 178.153 176.870 -0.146 0.000 1.128 272 L CA 0.502 55.145 54.840 -0.327 0.000 0.868 272 L CB -0.194 41.682 42.059 -0.306 0.000 1.006 272 L HN 0.299 nan 8.230 nan 0.000 0.454 273 G N 0.084 108.856 108.800 -0.047 0.000 2.147 273 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 273 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 273 G C 0.791 175.694 174.900 0.005 0.000 1.005 273 G CA 0.248 45.348 45.100 -0.000 0.000 0.713 273 G HN 0.204 nan 8.290 nan 0.000 0.515 274 I N 0.272 120.840 120.570 -0.003 0.000 2.406 274 I HA 0.180 4.350 4.170 0.000 0.000 0.249 274 I C 1.876 178.011 176.117 0.031 0.000 1.122 274 I CA 1.761 63.078 61.300 0.029 0.000 1.431 274 I CB -0.836 37.188 38.000 0.039 0.000 1.087 274 I HN 0.650 nan 8.210 nan 0.000 0.424 275 I N 0.000 120.573 120.570 0.004 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 275 I CB 0.000 37.976 38.000 -0.041 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494