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 1ey3_1_C DATA FIRST_RESID 33 DATA SEQUENCE FQYIITEKKG KNSSVGLIQL NRPKALNALC NGLIEELNQA LETFEEDPAV DATA SEQUENCE GAIVLTGGEK AFAAGADIKE MQNRTFQDCY SGKFLSHWDH ITRIKKPVIA DATA SEQUENCE AVNGYALGGG CELAMMCDII YAGEKAQFGQ PEILLGTIPG AGGTQRLTRA DATA SEQUENCE VGKSLAMEMV LTGDRISAQD AKQAGLVSKI FPVETLVEEA IQCAEKIANN DATA SEQUENCE SKIIVAMAKE SVNAAFEMTL TEGNKLEKKL FYSTFATDDR REGMSAFVEK DATA SEQUENCE RKANFKDH 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 33 F HA 0.000 nan 4.527 nan 0.000 0.279 33 F C 0.000 175.731 175.800 -0.116 0.000 0.967 33 F CA 0.000 57.959 58.000 -0.069 0.000 1.383 33 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 34 Q N 1.074 120.879 119.800 0.009 0.000 2.033 34 Q HA -0.033 4.307 4.340 0.000 0.000 0.196 34 Q C -0.189 175.591 176.000 -0.368 0.000 0.970 34 Q CA 1.558 57.161 55.803 -0.334 0.000 0.828 34 Q CB 0.140 28.439 28.738 -0.732 0.000 0.895 34 Q HN 0.658 nan 8.270 nan 0.000 0.440 35 Y N -0.324 120.004 120.300 0.046 0.000 2.631 35 Y HA 0.535 5.085 4.550 0.000 0.000 0.361 35 Y C -0.396 175.468 175.900 -0.059 0.000 0.941 35 Y CA -0.327 57.768 58.100 -0.008 0.000 1.327 35 Y CB 0.360 38.804 38.460 -0.027 0.000 1.299 35 Y HN -0.059 nan 8.280 nan 0.000 0.578 36 I N 0.856 121.465 120.570 0.065 0.000 2.842 36 I HA 0.405 4.575 4.170 0.000 0.000 0.296 36 I C -1.446 174.660 176.117 -0.018 0.000 1.538 36 I CA -0.954 60.301 61.300 -0.075 0.000 0.994 36 I CB 3.185 40.967 38.000 -0.364 0.000 1.372 36 I HN 0.011 nan 8.210 nan 0.000 0.478 37 I N 3.058 123.598 120.570 -0.050 0.000 2.569 37 I HA 0.440 4.610 4.170 0.000 0.000 0.290 37 I C -0.743 175.386 176.117 0.019 0.000 1.088 37 I CA -0.379 60.936 61.300 0.026 0.000 1.047 37 I CB 2.475 40.493 38.000 0.029 0.000 1.237 37 I HN 0.543 nan 8.210 nan 0.000 0.421 38 T N 2.000 116.604 114.554 0.085 0.000 2.900 38 T HA 0.849 5.199 4.350 0.000 0.000 0.295 38 T C -1.111 173.707 174.700 0.196 0.000 1.044 38 T CA -0.763 61.423 62.100 0.144 0.000 0.995 38 T CB 2.215 71.115 68.868 0.052 0.000 1.072 38 T HN 0.708 nan 8.240 nan 0.000 0.473 39 E N 0.917 121.281 120.200 0.273 0.000 2.422 39 E HA 0.311 4.661 4.350 0.000 0.000 0.289 39 E C -1.466 175.221 176.600 0.145 0.000 0.985 39 E CA -1.220 55.297 56.400 0.194 0.000 0.812 39 E CB 1.266 31.027 29.700 0.102 0.000 1.226 39 E HN 0.509 nan 8.360 nan 0.000 0.419 40 K N 1.892 122.362 120.400 0.118 0.000 2.383 40 K HA 0.113 4.433 4.320 0.000 0.000 0.286 40 K C 0.039 176.627 176.600 -0.020 0.000 1.051 40 K CA -0.278 56.008 56.287 -0.002 0.000 0.974 40 K CB 0.767 33.286 32.500 0.031 0.000 0.968 40 K HN 0.332 nan 8.250 nan 0.000 0.475 41 K N 1.499 121.860 120.400 -0.065 0.000 2.374 41 K HA 0.125 4.445 4.320 0.000 0.000 0.202 41 K C 0.516 177.086 176.600 -0.049 0.000 1.040 41 K CA -0.149 56.111 56.287 -0.044 0.000 1.085 41 K CB 0.616 33.090 32.500 -0.044 0.000 0.873 41 K HN 0.746 nan 8.250 nan 0.000 0.539 42 G N 0.354 109.116 108.800 -0.063 0.000 2.684 42 G HA2 0.004 3.964 3.960 0.000 0.000 0.255 42 G HA3 0.004 3.964 3.960 0.000 0.000 0.255 42 G C 0.240 175.122 174.900 -0.030 0.000 1.219 42 G CA -0.408 44.661 45.100 -0.051 0.000 0.901 42 G HN 0.080 nan 8.290 nan 0.000 0.548 43 K N 0.195 120.581 120.400 -0.023 0.000 2.505 43 K HA 0.039 4.359 4.320 0.000 0.000 0.192 43 K C 0.424 177.018 176.600 -0.010 0.000 1.025 43 K CA 0.238 56.517 56.287 -0.014 0.000 1.086 43 K CB 0.142 32.635 32.500 -0.011 0.000 0.840 43 K HN 0.474 nan 8.250 nan 0.000 0.514 44 N N -0.916 117.776 118.700 -0.013 0.000 2.110 44 N HA -0.007 4.733 4.740 0.000 0.000 0.230 44 N C -0.620 174.884 175.510 -0.009 0.000 1.353 44 N CA 0.009 53.054 53.050 -0.007 0.000 0.807 44 N CB 1.213 39.698 38.487 -0.005 0.000 1.244 44 N HN -0.205 nan 8.380 nan 0.000 0.504 45 S N 0.082 115.771 115.700 -0.019 0.000 3.361 45 S HA -0.171 4.299 4.470 0.000 0.000 0.288 45 S C 1.367 175.936 174.600 -0.051 0.000 1.269 45 S CA 0.987 59.171 58.200 -0.026 0.000 0.976 45 S CB -1.618 61.583 63.200 0.002 0.000 1.162 45 S HN 0.644 nan 8.310 nan 0.000 0.643 46 S N -0.900 114.770 115.700 -0.052 0.000 2.555 46 S HA 0.246 4.716 4.470 0.000 0.000 0.230 46 S C 0.537 175.070 174.600 -0.111 0.000 0.978 46 S CA 0.427 58.591 58.200 -0.061 0.000 0.934 46 S CB 0.093 63.271 63.200 -0.037 0.000 0.766 46 S HN 0.421 nan 8.310 nan 0.000 0.533 47 V N 1.407 121.233 119.914 -0.146 0.000 2.487 47 V HA 0.720 4.840 4.120 0.000 0.000 0.298 47 V C 0.456 176.327 176.094 -0.372 0.000 1.028 47 V CA -0.593 61.579 62.300 -0.214 0.000 0.860 47 V CB 1.318 33.052 31.823 -0.148 0.000 0.991 47 V HN 0.350 nan 8.190 nan 0.000 0.427 48 G N 3.923 112.343 108.800 -0.634 0.000 2.319 48 G HA2 0.588 4.548 3.960 0.000 0.000 0.308 48 G HA3 0.588 4.548 3.960 0.000 0.000 0.308 48 G C -1.184 173.324 174.900 -0.652 0.000 1.117 48 G CA -0.366 43.937 45.100 -1.328 0.000 0.903 48 G HN 0.573 nan 8.290 nan 0.000 0.436 49 L N 3.571 124.627 121.223 -0.278 0.000 2.313 49 L HA 0.699 5.039 4.340 0.000 0.000 0.283 49 L C -0.599 176.362 176.870 0.152 0.000 1.013 49 L CA -0.753 54.071 54.840 -0.027 0.000 0.816 49 L CB 1.210 43.261 42.059 -0.014 0.000 1.236 49 L HN 0.424 nan 8.230 nan 0.000 0.419 50 I N 4.752 125.388 120.570 0.110 0.000 2.436 50 I HA 0.413 4.583 4.170 0.000 0.000 0.289 50 I C -0.665 175.451 176.117 -0.003 0.000 1.010 50 I CA -0.527 60.813 61.300 0.066 0.000 1.098 50 I CB 1.869 39.888 38.000 0.033 0.000 1.266 50 I HN 0.606 nan 8.210 nan 0.000 0.434 51 Q N 6.825 126.606 119.800 -0.031 0.000 2.327 51 Q HA 0.488 4.828 4.340 0.000 0.000 0.270 51 Q C -1.343 174.606 176.000 -0.085 0.000 1.022 51 Q CA -0.769 55.008 55.803 -0.043 0.000 0.773 51 Q CB 1.780 30.513 28.738 -0.009 0.000 1.251 51 Q HN 0.614 nan 8.270 nan 0.000 0.457 52 L N 3.632 124.772 121.223 -0.139 0.000 2.462 52 L HA 0.138 4.478 4.340 0.000 0.000 0.272 52 L C 0.261 177.085 176.870 -0.077 0.000 1.166 52 L CA 0.073 54.822 54.840 -0.152 0.000 0.880 52 L CB 0.065 41.967 42.059 -0.262 0.000 1.142 52 L HN 0.601 nan 8.230 nan 0.000 0.473 53 N N 3.653 122.340 118.700 -0.023 0.000 2.813 53 N HA 0.173 4.913 4.740 0.000 0.000 0.282 53 N C -0.473 175.076 175.510 0.064 0.000 1.748 53 N CA -0.402 52.658 53.050 0.016 0.000 0.860 53 N CB 0.371 38.869 38.487 0.019 0.000 1.204 53 N HN 0.515 nan 8.380 nan 0.000 0.490 54 R N 2.127 122.660 120.500 0.055 0.000 2.681 54 R HA 0.356 4.696 4.340 0.000 0.000 0.277 54 R C -1.948 174.383 176.300 0.051 0.000 1.563 54 R CA -1.460 54.697 56.100 0.095 0.000 1.673 54 R CB 0.606 30.973 30.300 0.112 0.000 1.258 54 R HN 0.181 nan 8.270 nan 0.000 0.650 55 P HA -0.249 nan 4.420 nan 0.000 0.217 55 P C 0.589 177.913 177.300 0.040 0.000 1.158 55 P CA 1.414 64.536 63.100 0.037 0.000 0.887 55 P CB 0.236 31.956 31.700 0.034 0.000 0.792 56 K N -0.759 119.668 120.400 0.044 0.000 2.063 56 K HA -0.084 4.236 4.320 0.000 0.000 0.208 56 K C 1.601 178.221 176.600 0.035 0.000 1.048 56 K CA 1.611 57.923 56.287 0.040 0.000 0.928 56 K CB -0.497 32.030 32.500 0.046 0.000 0.713 56 K HN 0.080 nan 8.250 nan 0.000 0.442 57 A N 0.939 123.779 122.820 0.032 0.000 2.684 57 A HA 0.164 4.484 4.320 0.000 0.000 0.288 57 A C 0.073 177.665 177.584 0.014 0.000 1.337 57 A CA -0.282 51.766 52.037 0.019 0.000 0.946 57 A CB 0.027 19.034 19.000 0.011 0.000 1.093 57 A HN 0.281 nan 8.150 nan 0.000 0.543 58 L N -0.258 120.982 121.223 0.027 0.000 3.742 58 L HA -0.237 4.103 4.340 0.000 0.000 0.431 58 L C 0.362 177.245 176.870 0.022 0.000 1.220 58 L CA 1.083 55.948 54.840 0.042 0.000 0.863 58 L CB -2.634 39.450 42.059 0.043 0.000 1.751 58 L HN 0.764 nan 8.230 nan 0.000 0.922 59 N N -2.798 115.902 118.700 0.000 0.000 2.741 59 N HA -0.192 4.548 4.740 0.000 0.000 0.250 59 N C 0.749 176.226 175.510 -0.054 0.000 1.115 59 N CA 1.183 54.207 53.050 -0.042 0.000 0.724 59 N CB -0.771 37.666 38.487 -0.083 0.000 1.090 59 N HN 0.800 nan 8.380 nan 0.000 0.558 60 A N 0.448 123.251 122.820 -0.028 0.000 2.566 60 A HA 0.195 4.515 4.320 0.000 0.000 0.245 60 A C 0.949 178.505 177.584 -0.048 0.000 1.056 60 A CA 0.201 52.228 52.037 -0.016 0.000 0.757 60 A CB 0.030 19.025 19.000 -0.008 0.000 0.979 60 A HN 0.339 nan 8.150 nan 0.000 0.508 61 L N 4.556 125.777 121.223 -0.004 0.000 2.395 61 L HA 0.125 4.465 4.340 0.000 0.000 0.268 61 L C 0.787 177.663 176.870 0.010 0.000 1.223 61 L CA -0.653 54.162 54.840 -0.042 0.000 1.093 61 L CB -1.124 40.918 42.059 -0.029 0.000 1.349 61 L HN 0.874 nan 8.230 nan 0.000 0.427 62 C N -0.432 118.803 119.300 -0.109 0.000 2.563 62 C HA 0.162 4.622 4.460 0.000 0.000 0.358 62 C C 1.905 176.851 174.990 -0.075 0.000 1.336 62 C CA -0.672 58.297 59.018 -0.082 0.000 2.454 62 C CB 0.316 27.949 27.740 -0.178 0.000 2.448 62 C HN 0.865 nan 8.230 nan 0.000 0.670 63 N N 0.741 119.446 118.700 0.008 0.000 2.094 63 N HA -0.080 4.660 4.740 0.000 0.000 0.191 63 N C 1.951 177.456 175.510 -0.009 0.000 1.023 63 N CA 1.906 54.983 53.050 0.045 0.000 0.857 63 N CB -0.281 38.262 38.487 0.093 0.000 1.013 63 N HN 0.967 nan 8.380 nan 0.000 0.426 64 G N 0.675 109.440 108.800 -0.059 0.000 2.418 64 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 64 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 64 G C 1.327 176.195 174.900 -0.053 0.000 1.158 64 G CA 0.432 45.530 45.100 -0.002 0.000 0.771 64 G HN 0.225 nan 8.290 nan 0.000 0.545 65 L N 1.175 122.221 121.223 -0.295 0.000 2.017 65 L HA -0.005 4.335 4.340 0.000 0.000 0.208 65 L C 2.583 179.344 176.870 -0.183 0.000 1.073 65 L CA 1.299 55.993 54.840 -0.243 0.000 0.745 65 L CB -0.758 41.084 42.059 -0.363 0.000 0.894 65 L HN 0.113 nan 8.230 nan 0.000 0.432 66 I N 0.017 120.461 120.570 -0.210 0.000 2.264 66 I HA -0.234 3.936 4.170 0.000 0.000 0.248 66 I C 2.530 178.566 176.117 -0.135 0.000 1.111 66 I CA 1.058 62.205 61.300 -0.255 0.000 1.382 66 I CB -1.194 36.626 38.000 -0.300 0.000 1.060 66 I HN 0.370 nan 8.210 nan 0.000 0.418 67 E N 0.996 121.166 120.200 -0.051 0.000 2.038 67 E HA -0.234 4.116 4.350 0.000 0.000 0.195 67 E C 2.019 178.616 176.600 -0.006 0.000 1.000 67 E CA 1.399 57.797 56.400 -0.004 0.000 0.803 67 E CB -0.226 29.501 29.700 0.046 0.000 0.750 67 E HN 0.618 nan 8.360 nan 0.000 0.448 68 E N 0.648 120.852 120.200 0.007 0.000 2.072 68 E HA -0.169 4.181 4.350 0.000 0.000 0.191 68 E C 2.279 178.728 176.600 -0.252 0.000 0.985 68 E CA 0.531 56.915 56.400 -0.025 0.000 0.801 68 E CB -0.248 29.451 29.700 -0.001 0.000 0.750 68 E HN 0.057 nan 8.360 nan 0.000 0.452 69 L N 2.338 123.413 121.223 -0.247 0.000 2.013 69 L HA -0.207 4.133 4.340 0.000 0.000 0.212 69 L C 1.629 178.352 176.870 -0.246 0.000 1.073 69 L CA 1.820 56.491 54.840 -0.281 0.000 0.753 69 L CB -0.586 41.309 42.059 -0.272 0.000 0.890 69 L HN 0.006 nan 8.230 nan 0.000 0.432 70 N N -0.643 117.946 118.700 -0.185 0.000 2.244 70 N HA -0.175 4.565 4.740 0.000 0.000 0.183 70 N C 1.831 177.247 175.510 -0.156 0.000 1.016 70 N CA 1.221 54.160 53.050 -0.185 0.000 0.866 70 N CB -0.185 38.323 38.487 0.035 0.000 0.980 70 N HN 0.602 nan 8.380 nan 0.000 0.430 71 Q N 0.437 120.185 119.800 -0.087 0.000 2.016 71 Q HA 0.045 4.385 4.340 0.000 0.000 0.200 71 Q C 2.134 178.075 176.000 -0.098 0.000 0.978 71 Q CA 1.334 57.125 55.803 -0.019 0.000 0.833 71 Q CB -0.128 28.692 28.738 0.136 0.000 0.895 71 Q HN 0.362 nan 8.270 nan 0.000 0.427 72 A N 1.045 123.726 122.820 -0.232 0.000 1.892 72 A HA -0.214 4.107 4.320 0.000 0.000 0.218 72 A C 2.088 179.475 177.584 -0.328 0.000 1.188 72 A CA 1.336 53.143 52.037 -0.383 0.000 0.631 72 A CB -0.903 17.791 19.000 -0.511 0.000 0.822 72 A HN 0.313 nan 8.150 nan 0.000 0.447 73 L N -0.862 120.232 121.223 -0.214 0.000 2.012 73 L HA -0.211 4.129 4.340 0.000 0.000 0.210 73 L C 2.778 179.585 176.870 -0.104 0.000 1.073 73 L CA 1.544 56.306 54.840 -0.130 0.000 0.748 73 L CB -0.598 41.319 42.059 -0.237 0.000 0.891 73 L HN 0.347 nan 8.230 nan 0.000 0.431 74 E N -0.081 120.033 120.200 -0.144 0.000 2.085 74 E HA -0.204 4.146 4.350 0.000 0.000 0.194 74 E C 2.255 178.839 176.600 -0.027 0.000 0.994 74 E CA 2.038 58.406 56.400 -0.053 0.000 0.801 74 E CB -0.436 29.264 29.700 0.000 0.000 0.743 74 E HN 0.623 nan 8.360 nan 0.000 0.453 75 T N -0.886 113.615 114.554 -0.089 0.000 2.708 75 T HA -0.150 4.200 4.350 0.000 0.000 0.266 75 T C 1.909 176.609 174.700 -0.001 0.000 1.037 75 T CA 1.116 63.160 62.100 -0.093 0.000 1.146 75 T CB -0.563 68.182 68.868 -0.206 0.000 0.865 75 T HN -0.055 nan 8.240 nan 0.000 0.435 76 F N 2.290 122.236 119.950 -0.008 0.000 2.216 76 F HA 0.161 4.688 4.527 -0.001 0.000 0.300 76 F C 2.584 178.376 175.800 -0.013 0.000 1.085 76 F CA 0.759 58.752 58.000 -0.013 0.000 1.326 76 F CB -1.082 37.901 39.000 -0.029 0.000 1.027 76 F HN 0.276 nan 8.300 nan 0.000 0.497 77 E N 0.604 120.905 120.200 0.168 0.000 2.153 77 E HA -0.175 4.175 4.350 0.000 0.000 0.194 77 E C 1.835 178.482 176.600 0.079 0.000 0.988 77 E CA 1.561 58.017 56.400 0.094 0.000 0.811 77 E CB -0.251 29.483 29.700 0.056 0.000 0.746 77 E HN 0.423 nan 8.360 nan 0.000 0.466 78 E N 0.218 120.463 120.200 0.076 0.000 2.230 78 E HA -0.067 4.283 4.350 0.000 0.000 0.192 78 E C 0.068 176.709 176.600 0.068 0.000 0.987 78 E CA 0.307 56.743 56.400 0.060 0.000 0.841 78 E CB -0.063 29.663 29.700 0.044 0.000 0.783 78 E HN 0.228 nan 8.360 nan 0.000 0.481 79 D N 2.422 122.881 120.400 0.100 0.000 2.346 79 D HA -0.012 4.628 4.640 0.000 0.000 0.260 79 D C -1.516 174.830 176.300 0.077 0.000 1.252 79 D CA -1.830 52.232 54.000 0.103 0.000 0.895 79 D CB 1.167 42.071 40.800 0.173 0.000 1.097 79 D HN -0.047 nan 8.370 nan 0.000 0.489 80 P HA -0.025 nan 4.420 nan 0.000 0.239 80 P C 0.576 177.898 177.300 0.037 0.000 1.184 80 P CA 0.295 63.422 63.100 0.044 0.000 0.760 80 P CB 0.362 32.087 31.700 0.042 0.000 0.884 81 A N -0.322 122.522 122.820 0.039 0.000 2.044 81 A HA 0.161 4.481 4.320 0.000 0.000 0.213 81 A C 1.112 178.698 177.584 0.003 0.000 1.169 81 A CA 0.319 52.371 52.037 0.025 0.000 0.724 81 A CB -0.324 18.694 19.000 0.030 0.000 0.840 81 A HN 0.057 nan 8.150 nan 0.000 0.463 82 V N 0.422 120.337 119.914 0.003 0.000 2.461 82 V HA 0.459 4.579 4.120 0.000 0.000 0.275 82 V C 1.407 177.476 176.094 -0.042 0.000 1.047 82 V CA 0.563 62.831 62.300 -0.054 0.000 0.955 82 V CB 1.150 32.924 31.823 -0.082 0.000 0.988 82 V HN 0.373 nan 8.190 nan 0.000 0.471 83 G N 3.017 111.780 108.800 -0.062 0.000 2.944 83 G HA2 0.599 4.559 3.960 0.000 0.000 0.220 83 G HA3 0.599 4.559 3.960 0.000 0.000 0.220 83 G C 0.245 175.108 174.900 -0.062 0.000 1.100 83 G CA 0.728 45.800 45.100 -0.046 0.000 0.780 83 G HN 1.003 nan 8.290 nan 0.000 0.539 84 A N -0.351 122.410 122.820 -0.097 0.000 2.612 84 A HA 0.757 5.077 4.320 0.000 0.000 0.293 84 A C -1.745 175.744 177.584 -0.159 0.000 1.075 84 A CA -0.561 51.414 52.037 -0.103 0.000 0.680 84 A CB 1.123 20.068 19.000 -0.093 0.000 1.279 84 A HN 0.116 nan 8.150 nan 0.000 0.411 85 I N 0.869 121.361 120.570 -0.130 0.000 2.545 85 I HA 0.531 4.701 4.170 0.000 0.000 0.292 85 I C -0.919 175.137 176.117 -0.102 0.000 1.040 85 I CA -1.082 60.127 61.300 -0.151 0.000 1.068 85 I CB 2.162 40.125 38.000 -0.060 0.000 1.251 85 I HN 0.334 nan 8.210 nan 0.000 0.424 86 V N 6.222 126.075 119.914 -0.101 0.000 2.459 86 V HA 0.434 4.554 4.120 0.000 0.000 0.295 86 V C -0.608 175.489 176.094 0.005 0.000 1.029 86 V CA -0.655 61.614 62.300 -0.053 0.000 0.874 86 V CB 2.061 33.847 31.823 -0.062 0.000 0.985 86 V HN 0.408 nan 8.190 nan 0.000 0.438 87 L N 4.914 126.170 121.223 0.054 0.000 2.333 87 L HA 0.887 5.227 4.340 0.000 0.000 0.280 87 L C -0.281 176.728 176.870 0.232 0.000 1.004 87 L CA 0.681 55.585 54.840 0.108 0.000 0.820 87 L CB 1.864 43.998 42.059 0.126 0.000 1.247 87 L HN 0.803 nan 8.230 nan 0.000 0.416 88 T N 2.229 116.881 114.554 0.163 0.000 2.816 88 T HA 0.846 5.196 4.350 0.000 0.000 0.299 88 T C -0.300 174.414 174.700 0.023 0.000 1.230 88 T CA 0.077 62.322 62.100 0.243 0.000 1.007 88 T CB 1.361 70.330 68.868 0.169 0.000 1.289 88 T HN 0.823 nan 8.240 nan 0.000 0.508 89 G N 0.152 108.988 108.800 0.060 0.000 3.286 89 G HA2 0.701 4.661 3.960 0.000 0.000 0.166 89 G HA3 0.701 4.661 3.960 0.000 0.000 0.166 89 G C 0.420 175.330 174.900 0.016 0.000 1.155 89 G CA 0.015 45.071 45.100 -0.073 0.000 0.871 89 G HN 0.986 nan 8.290 nan 0.000 0.637 90 G N -1.345 107.467 108.800 0.020 0.000 2.543 90 G HA2 0.405 4.365 3.960 0.000 0.000 0.290 90 G HA3 0.405 4.365 3.960 0.000 0.000 0.290 90 G C 0.503 175.431 174.900 0.047 0.000 1.310 90 G CA 0.349 45.468 45.100 0.032 0.000 1.025 90 G HN 0.529 nan 8.290 nan 0.000 0.502 91 E N -0.883 119.336 120.200 0.031 0.000 2.170 91 E HA -0.011 4.339 4.350 0.000 0.000 0.191 91 E C 1.933 178.532 176.600 -0.002 0.000 0.981 91 E CA 0.667 57.080 56.400 0.020 0.000 0.830 91 E CB 0.029 29.737 29.700 0.013 0.000 0.775 91 E HN 0.483 nan 8.360 nan 0.000 0.470 92 K N -0.487 119.916 120.400 0.005 0.000 2.323 92 K HA 0.230 4.550 4.320 0.000 0.000 0.197 92 K C -0.068 176.535 176.600 0.006 0.000 1.043 92 K CA 0.418 56.693 56.287 -0.020 0.000 0.997 92 K CB 1.190 33.701 32.500 0.019 0.000 0.807 92 K HN -0.007 nan 8.250 nan 0.000 0.497 93 A N 0.163 123.025 122.820 0.070 0.000 2.540 93 A HA 0.352 4.672 4.320 0.000 0.000 0.297 93 A C -0.605 177.062 177.584 0.139 0.000 1.056 93 A CA -0.735 51.388 52.037 0.144 0.000 0.700 93 A CB 0.510 19.631 19.000 0.201 0.000 1.280 93 A HN 0.112 nan 8.150 nan 0.000 0.398 94 F N 2.358 122.316 119.950 0.013 0.000 2.179 94 F HA 0.570 5.096 4.527 -0.000 0.000 0.292 94 F C 0.794 176.603 175.800 0.015 0.000 1.089 94 F CA 1.267 59.267 58.000 -0.000 0.000 1.295 94 F CB 0.242 39.226 39.000 -0.026 0.000 1.041 94 F HN 1.190 nan 8.300 nan 0.000 0.487 95 A N -0.688 122.200 122.820 0.114 0.000 2.562 95 A HA 0.598 4.918 4.320 0.000 0.000 0.305 95 A C -0.087 177.565 177.584 0.113 0.000 1.059 95 A CA -0.153 51.895 52.037 0.019 0.000 0.835 95 A CB -0.291 18.657 19.000 -0.086 0.000 1.299 95 A HN 0.570 nan 8.150 nan 0.000 0.392 96 A N 1.076 123.931 122.820 0.059 0.000 2.259 96 A HA 0.580 4.900 4.320 0.000 0.000 0.208 96 A C 1.490 179.095 177.584 0.034 0.000 1.201 96 A CA 1.529 53.579 52.037 0.022 0.000 0.824 96 A CB -0.754 18.223 19.000 -0.039 0.000 0.838 96 A HN 2.913 nan 8.150 nan 0.000 0.485 97 G N -2.105 106.747 108.800 0.087 0.000 2.331 97 G HA2 0.468 4.428 3.960 0.000 0.000 0.479 97 G HA3 0.468 4.428 3.960 0.000 0.000 0.479 97 G C -0.025 174.970 174.900 0.159 0.000 1.262 97 G CA -0.400 44.772 45.100 0.119 0.000 1.029 97 G HN 1.369 nan 8.290 nan 0.000 0.487 98 A N -0.632 122.285 122.820 0.161 0.000 2.296 98 A HA 0.584 4.904 4.320 0.000 0.000 0.264 98 A C 0.383 178.023 177.584 0.094 0.000 1.097 98 A CA 0.511 52.673 52.037 0.208 0.000 0.811 98 A CB 0.376 19.419 19.000 0.071 0.000 1.072 98 A HN 0.829 nan 8.150 nan 0.000 0.495 99 D N 0.645 121.097 120.400 0.087 0.000 2.344 99 D HA 0.157 4.797 4.640 0.000 0.000 0.253 99 D C 1.175 177.502 176.300 0.045 0.000 1.255 99 D CA 0.095 54.122 54.000 0.046 0.000 0.894 99 D CB 0.306 41.124 40.800 0.030 0.000 1.067 99 D HN 0.408 nan 8.370 nan 0.000 0.492 100 I N 3.494 124.081 120.570 0.028 0.000 2.264 100 I HA -0.297 3.873 4.170 0.000 0.000 0.248 100 I C 2.201 178.337 176.117 0.031 0.000 1.111 100 I CA 1.003 62.318 61.300 0.025 0.000 1.382 100 I CB -0.033 37.973 38.000 0.010 0.000 1.060 100 I HN 0.302 nan 8.210 nan 0.000 0.418 101 K N 0.700 121.117 120.400 0.027 0.000 2.148 101 K HA -0.151 4.169 4.320 0.000 0.000 0.204 101 K C 1.804 178.425 176.600 0.035 0.000 1.050 101 K CA 1.116 57.418 56.287 0.025 0.000 0.942 101 K CB -0.138 32.375 32.500 0.021 0.000 0.724 101 K HN 0.394 nan 8.250 nan 0.000 0.446 102 E N 0.585 120.816 120.200 0.053 0.000 2.358 102 E HA -0.075 4.276 4.350 0.000 0.000 0.195 102 E C 1.622 178.286 176.600 0.107 0.000 1.010 102 E CA 0.831 57.276 56.400 0.075 0.000 0.856 102 E CB 0.113 29.869 29.700 0.094 0.000 0.795 102 E HN 0.444 nan 8.360 nan 0.000 0.504 103 M N -1.468 118.201 119.600 0.115 0.000 2.313 103 M HA 0.207 4.687 4.480 0.000 0.000 0.273 103 M C 1.790 178.117 176.300 0.046 0.000 1.049 103 M CA 0.067 55.456 55.300 0.150 0.000 1.004 103 M CB 0.505 33.277 32.600 0.286 0.000 1.461 103 M HN -0.168 nan 8.290 nan 0.000 0.514 104 Q N 2.430 122.244 119.800 0.024 0.000 2.084 104 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 104 Q C 0.621 176.609 176.000 -0.020 0.000 0.978 104 Q CA 2.394 58.200 55.803 0.005 0.000 0.844 104 Q CB -0.026 28.716 28.738 0.006 0.000 0.898 104 Q HN 0.786 nan 8.270 nan 0.000 0.426 105 N N -0.573 118.103 118.700 -0.041 0.000 2.299 105 N HA 0.061 4.801 4.740 0.000 0.000 0.187 105 N C -0.281 175.166 175.510 -0.104 0.000 1.099 105 N CA -0.314 52.702 53.050 -0.056 0.000 0.867 105 N CB 0.398 38.859 38.487 -0.044 0.000 0.974 105 N HN -0.014 nan 8.380 nan 0.000 0.477 106 R N 1.134 121.524 120.500 -0.183 0.000 2.738 106 R HA 0.196 4.536 4.340 0.000 0.000 0.268 106 R C 0.621 176.788 176.300 -0.222 0.000 1.062 106 R CA 0.487 56.386 56.100 -0.335 0.000 1.158 106 R CB 0.186 30.008 30.300 -0.797 0.000 1.046 106 R HN 0.187 nan 8.270 nan 0.000 0.493 107 T N -2.844 111.590 114.554 -0.200 0.000 2.742 107 T HA 0.274 4.624 4.350 0.000 0.000 0.282 107 T C 0.927 175.642 174.700 0.025 0.000 1.025 107 T CA -0.792 61.282 62.100 -0.043 0.000 1.020 107 T CB 0.407 69.281 68.868 0.010 0.000 1.317 107 T HN 0.354 nan 8.240 nan 0.000 0.538 108 F N 1.153 121.099 119.950 -0.008 0.000 2.063 108 F HA -0.146 4.381 4.527 0.000 0.000 0.298 108 F C 2.770 178.621 175.800 0.085 0.000 1.109 108 F CA 2.059 60.091 58.000 0.053 0.000 1.212 108 F CB -0.577 38.459 39.000 0.062 0.000 0.973 108 F HN 0.685 nan 8.300 nan 0.000 0.480 109 Q N -0.095 119.758 119.800 0.089 0.000 2.062 109 Q HA -0.275 4.065 4.340 0.000 0.000 0.209 109 Q C 1.940 177.905 176.000 -0.058 0.000 0.996 109 Q CA 2.014 57.821 55.803 0.007 0.000 0.859 109 Q CB -0.432 28.330 28.738 0.041 0.000 0.920 109 Q HN 0.428 nan 8.270 nan 0.000 0.415 110 D N -0.423 119.922 120.400 -0.092 0.000 2.228 110 D HA -0.162 4.478 4.640 0.000 0.000 0.203 110 D C 1.796 178.068 176.300 -0.047 0.000 0.988 110 D CA 0.860 54.777 54.000 -0.138 0.000 0.864 110 D CB -0.255 40.334 40.800 -0.351 0.000 0.928 110 D HN 0.351 nan 8.370 nan 0.000 0.469 111 C N -0.190 119.075 119.300 -0.059 0.000 2.457 111 C HA -0.091 4.369 4.460 0.000 0.000 0.278 111 C C 2.422 177.292 174.990 -0.201 0.000 1.309 111 C CA -0.041 58.962 59.018 -0.025 0.000 1.735 111 C CB -1.013 26.625 27.740 -0.170 0.000 1.992 111 C HN 0.308 nan 8.230 nan 0.000 0.493 112 Y N 0.264 120.438 120.300 -0.210 0.000 2.170 112 Y HA -0.006 4.544 4.550 0.000 0.000 0.280 112 Y C 2.236 178.087 175.900 -0.082 0.000 1.097 112 Y CA 1.699 59.702 58.100 -0.162 0.000 1.087 112 Y CB -0.680 37.657 38.460 -0.204 0.000 1.016 112 Y HN 0.062 nan 8.280 nan 0.000 0.485 113 S N 0.981 116.748 115.700 0.112 0.000 4.175 113 S HA 0.409 4.879 4.470 0.000 0.000 0.193 113 S C -0.163 174.460 174.600 0.038 0.000 1.373 113 S CA 0.052 58.288 58.200 0.060 0.000 0.908 113 S CB -1.361 61.866 63.200 0.044 0.000 1.547 113 S HN 0.489 nan 8.310 nan 0.000 0.440 114 G N 1.932 110.752 108.800 0.033 0.000 2.733 114 G HA2 0.425 4.385 3.960 0.000 0.000 0.297 114 G HA3 0.425 4.385 3.960 0.000 0.000 0.297 114 G C -0.377 174.548 174.900 0.043 0.000 1.422 114 G CA -0.629 44.505 45.100 0.056 0.000 0.942 114 G HN 0.248 nan 8.290 nan 0.000 0.510 115 K N 1.213 121.650 120.400 0.062 0.000 2.577 115 K HA 0.148 4.468 4.320 0.000 0.000 0.210 115 K C -0.077 176.568 176.600 0.075 0.000 1.048 115 K CA -0.572 55.728 56.287 0.022 0.000 1.188 115 K CB -0.025 32.515 32.500 0.067 0.000 0.910 115 K HN 0.358 nan 8.250 nan 0.000 0.483 116 F N 1.753 121.664 119.950 -0.065 0.000 2.471 116 F HA 0.119 4.646 4.527 0.000 0.000 0.365 116 F C 0.817 176.571 175.800 -0.077 0.000 1.095 116 F CA -0.755 57.211 58.000 -0.057 0.000 1.174 116 F CB 0.027 38.984 39.000 -0.071 0.000 1.105 116 F HN 0.169 nan 8.300 nan 0.000 0.535 117 L N 4.386 125.371 121.223 -0.395 0.000 3.660 117 L HA -0.280 4.060 4.340 0.000 0.000 0.440 117 L C 0.157 176.877 176.870 -0.250 0.000 1.262 117 L CA 0.713 55.273 54.840 -0.466 0.000 0.837 117 L CB -2.015 39.417 42.059 -1.045 0.000 1.689 117 L HN 0.785 nan 8.230 nan 0.000 0.890 118 S N -1.541 114.076 115.700 -0.138 0.000 2.690 118 S HA 0.654 5.124 4.470 0.000 0.000 0.291 118 S C 0.808 175.297 174.600 -0.185 0.000 1.138 118 S CA -0.141 57.873 58.200 -0.310 0.000 1.013 118 S CB 1.674 64.491 63.200 -0.638 0.000 1.053 118 S HN 0.433 nan 8.310 nan 0.000 0.539 119 H N -1.921 117.210 119.070 0.101 0.000 2.899 119 H HA -0.137 4.419 4.556 0.000 0.000 0.282 119 H C -0.320 175.087 175.328 0.132 0.000 1.198 119 H CA 1.039 57.141 56.048 0.091 0.000 1.140 119 H CB -2.063 27.732 29.762 0.056 0.000 1.317 119 H HN 0.797 nan 8.280 nan 0.000 0.375 120 W N 1.751 123.063 121.300 0.019 0.000 2.770 120 W HA 0.021 4.681 4.660 0.001 0.000 0.256 120 W C 1.391 177.929 176.519 0.033 0.000 1.291 120 W CA 1.313 58.663 57.345 0.008 0.000 1.396 120 W CB 0.473 29.899 29.460 -0.056 0.000 1.114 120 W HN 0.329 nan 8.180 nan 0.000 0.637 121 D N -3.159 117.384 120.400 0.239 0.000 2.501 121 D HA -0.034 4.606 4.640 0.000 0.000 0.226 121 D C 1.358 177.763 176.300 0.175 0.000 1.198 121 D CA -0.050 54.053 54.000 0.172 0.000 0.830 121 D CB -1.570 39.307 40.800 0.128 0.000 1.014 121 D HN 0.307 nan 8.370 nan 0.000 0.496 122 H N 0.413 119.517 119.070 0.057 0.000 2.421 122 H HA -0.030 4.527 4.556 0.000 0.000 0.298 122 H C 1.896 177.235 175.328 0.019 0.000 1.087 122 H CA 0.772 56.842 56.048 0.037 0.000 1.330 122 H CB 0.272 30.046 29.762 0.019 0.000 1.388 122 H HN 0.204 nan 8.280 nan 0.000 0.526 123 I N 1.292 121.916 120.570 0.091 0.000 2.454 123 I HA -0.222 3.949 4.170 0.000 0.000 0.254 123 I C 2.054 178.202 176.117 0.051 0.000 1.156 123 I CA 1.723 63.027 61.300 0.006 0.000 1.433 123 I CB -0.112 37.878 38.000 -0.016 0.000 1.082 123 I HN 0.445 nan 8.210 nan 0.000 0.432 124 T N -2.771 111.833 114.554 0.084 0.000 3.118 124 T HA -0.044 4.306 4.350 0.000 0.000 0.260 124 T C 1.758 176.507 174.700 0.082 0.000 1.139 124 T CA 0.424 62.567 62.100 0.072 0.000 1.085 124 T CB -0.212 68.697 68.868 0.069 0.000 0.934 124 T HN 0.272 nan 8.240 nan 0.000 0.518 125 R N -0.042 120.530 120.500 0.119 0.000 2.265 125 R HA 0.359 4.699 4.340 0.000 0.000 0.194 125 R C 0.230 176.593 176.300 0.105 0.000 0.931 125 R CA -0.151 56.023 56.100 0.124 0.000 1.032 125 R CB 0.052 30.459 30.300 0.179 0.000 0.980 125 R HN 0.333 nan 8.270 nan 0.000 0.497 126 I N 2.197 122.815 120.570 0.080 0.000 2.598 126 I HA -0.091 4.079 4.170 0.000 0.000 0.284 126 I C 1.007 177.148 176.117 0.040 0.000 1.140 126 I CA 0.510 61.837 61.300 0.045 0.000 1.420 126 I CB 0.916 38.920 38.000 0.006 0.000 1.387 126 I HN 0.045 nan 8.210 nan 0.000 0.553 127 K N 5.103 125.526 120.400 0.038 0.000 2.167 127 K HA 0.017 4.337 4.320 0.000 0.000 0.203 127 K C 0.557 177.167 176.600 0.017 0.000 1.052 127 K CA 0.716 57.021 56.287 0.029 0.000 0.956 127 K CB 0.058 32.576 32.500 0.030 0.000 0.735 127 K HN 0.494 nan 8.250 nan 0.000 0.451 128 K N 1.513 121.922 120.400 0.014 0.000 2.202 128 K HA 0.145 4.465 4.320 0.000 0.000 0.264 128 K C -2.471 174.124 176.600 -0.008 0.000 1.010 128 K CA -1.817 54.470 56.287 -0.000 0.000 0.940 128 K CB 0.179 32.679 32.500 -0.000 0.000 0.983 128 K HN -0.164 nan 8.250 nan 0.000 0.475 129 P HA 0.006 nan 4.420 nan 0.000 0.268 129 P C -1.109 176.169 177.300 -0.036 0.000 1.205 129 P CA -0.145 62.939 63.100 -0.027 0.000 0.771 129 P CB 0.615 32.291 31.700 -0.039 0.000 0.858 130 V N 4.696 124.590 119.914 -0.032 0.000 2.525 130 V HA 0.332 4.452 4.120 0.000 0.000 0.299 130 V C -0.067 175.998 176.094 -0.049 0.000 1.034 130 V CA -0.465 61.815 62.300 -0.034 0.000 0.863 130 V CB 1.540 33.358 31.823 -0.010 0.000 0.999 130 V HN 0.314 nan 8.190 nan 0.000 0.423 131 I N 3.902 124.427 120.570 -0.076 0.000 2.359 131 I HA 0.717 4.887 4.170 0.000 0.000 0.294 131 I C 0.562 176.646 176.117 -0.056 0.000 0.987 131 I CA -0.202 61.026 61.300 -0.120 0.000 1.225 131 I CB 1.822 39.683 38.000 -0.232 0.000 1.366 131 I HN 0.709 nan 8.210 nan 0.000 0.466 132 A N 5.172 127.968 122.820 -0.040 0.000 2.260 132 A HA 0.849 5.169 4.320 0.000 0.000 0.314 132 A C -0.162 177.426 177.584 0.006 0.000 1.257 132 A CA -0.547 51.502 52.037 0.021 0.000 0.871 132 A CB 0.567 19.547 19.000 -0.035 0.000 1.166 132 A HN 0.792 nan 8.150 nan 0.000 0.522 133 A N 3.051 125.924 122.820 0.089 0.000 2.322 133 A HA 0.569 4.889 4.320 0.000 0.000 0.327 133 A C -0.470 177.177 177.584 0.104 0.000 1.394 133 A CA -0.344 51.768 52.037 0.126 0.000 0.921 133 A CB 0.135 19.217 19.000 0.137 0.000 1.153 133 A HN 0.866 nan 8.150 nan 0.000 0.523 134 V N 4.577 124.489 119.914 -0.004 0.000 2.333 134 V HA 0.261 4.381 4.120 0.000 0.000 0.274 134 V C -0.190 175.897 176.094 -0.011 0.000 1.028 134 V CA -0.656 61.565 62.300 -0.132 0.000 0.851 134 V CB 0.821 32.441 31.823 -0.340 0.000 1.000 134 V HN 0.837 nan 8.190 nan 0.000 0.456 135 N N 3.239 121.973 118.700 0.055 0.000 2.361 135 N HA 0.663 5.403 4.740 0.000 0.000 0.302 135 N C 0.516 176.009 175.510 -0.028 0.000 1.074 135 N CA 0.920 53.981 53.050 0.018 0.000 0.850 135 N CB 2.188 40.706 38.487 0.051 0.000 1.228 135 N HN 0.909 nan 8.380 nan 0.000 0.491 136 G N 1.242 109.971 108.800 -0.117 0.000 2.564 136 G HA2 -0.317 3.643 3.960 0.000 0.000 0.273 136 G HA3 -0.317 3.643 3.960 0.000 0.000 0.273 136 G C -0.713 174.051 174.900 -0.226 0.000 1.242 136 G CA -0.098 44.867 45.100 -0.225 0.000 0.951 136 G HN 0.512 nan 8.290 nan 0.000 0.564 137 Y N 1.008 121.273 120.300 -0.059 0.000 2.620 137 Y HA 0.382 4.932 4.550 0.000 0.000 0.330 137 Y C 1.122 176.992 175.900 -0.050 0.000 1.186 137 Y CA 0.576 58.633 58.100 -0.071 0.000 1.467 137 Y CB 0.766 39.216 38.460 -0.017 0.000 1.262 137 Y HN 1.190 nan 8.280 nan 0.000 0.550 138 A N 5.997 128.841 122.820 0.039 0.000 2.855 138 A HA 0.638 4.959 4.320 0.000 0.000 0.313 138 A C -1.169 176.464 177.584 0.083 0.000 1.173 138 A CA -0.573 51.486 52.037 0.037 0.000 0.753 138 A CB -0.263 18.531 19.000 -0.342 0.000 1.200 138 A HN 0.702 nan 8.150 nan 0.000 0.442 139 L N 1.273 122.572 121.223 0.126 0.000 2.333 139 L HA 0.801 5.141 4.340 0.000 0.000 0.269 139 L C 1.393 178.324 176.870 0.103 0.000 1.010 139 L CA -0.211 54.685 54.840 0.093 0.000 0.818 139 L CB 1.601 43.673 42.059 0.022 0.000 1.306 139 L HN 0.935 nan 8.230 nan 0.000 0.430 140 G N 1.639 110.486 108.800 0.079 0.000 2.685 140 G HA2 -0.370 3.590 3.960 0.000 0.000 0.329 140 G HA3 -0.370 3.590 3.960 0.000 0.000 0.329 140 G C 0.966 175.930 174.900 0.106 0.000 1.271 140 G CA 0.614 45.748 45.100 0.058 0.000 1.003 140 G HN 1.049 nan 8.290 nan 0.000 0.549 141 G N 0.402 109.267 108.800 0.109 0.000 2.485 141 G HA2 0.145 4.105 3.960 0.000 0.000 0.221 141 G HA3 0.145 4.105 3.960 0.000 0.000 0.221 141 G C 1.790 176.944 174.900 0.424 0.000 1.115 141 G CA 1.978 47.247 45.100 0.280 0.000 0.751 141 G HN 1.672 nan 8.290 nan 0.000 0.567 142 G N -0.205 108.777 108.800 0.303 0.000 2.394 142 G HA2 -0.238 3.722 3.960 0.000 0.000 0.214 142 G HA3 -0.238 3.722 3.960 0.000 0.000 0.214 142 G C 1.942 177.072 174.900 0.382 0.000 1.176 142 G CA 1.248 46.557 45.100 0.347 0.000 0.786 142 G HN 0.479 nan 8.290 nan 0.000 0.533 143 C N 0.637 120.100 119.300 0.272 0.000 2.429 143 C HA 0.025 4.485 4.460 0.000 0.000 0.277 143 C C 2.781 177.905 174.990 0.223 0.000 1.262 143 C CA 1.533 60.708 59.018 0.262 0.000 1.733 143 C CB -0.893 26.989 27.740 0.236 0.000 2.010 143 C HN 0.606 nan 8.230 nan 0.000 0.483 144 E N -0.087 120.240 120.200 0.211 0.000 2.150 144 E HA -0.200 4.150 4.350 0.000 0.000 0.193 144 E C 1.902 178.637 176.600 0.225 0.000 0.985 144 E CA 1.117 57.627 56.400 0.184 0.000 0.814 144 E CB -0.246 29.554 29.700 0.166 0.000 0.752 144 E HN 0.591 nan 8.360 nan 0.000 0.466 145 L N 0.768 122.173 121.223 0.304 0.000 2.056 145 L HA -0.064 4.276 4.340 0.000 0.000 0.207 145 L C 2.162 179.171 176.870 0.232 0.000 1.078 145 L CA 1.779 56.774 54.840 0.259 0.000 0.749 145 L CB -0.540 41.663 42.059 0.240 0.000 0.901 145 L HN 0.025 nan 8.230 nan 0.000 0.433 146 A N -0.635 122.332 122.820 0.244 0.000 1.902 146 A HA -0.232 4.088 4.320 0.000 0.000 0.217 146 A C 2.252 179.868 177.584 0.053 0.000 1.181 146 A CA 2.123 54.209 52.037 0.080 0.000 0.623 146 A CB -0.585 18.382 19.000 -0.055 0.000 0.818 146 A HN 0.519 nan 8.150 nan 0.000 0.443 147 M N -1.272 118.364 119.600 0.060 0.000 2.374 147 M HA -0.032 4.448 4.480 0.000 0.000 0.264 147 M C 2.116 178.417 176.300 0.001 0.000 1.067 147 M CA 1.076 56.378 55.300 0.005 0.000 1.103 147 M CB -0.339 32.255 32.600 -0.010 0.000 1.402 147 M HN 0.411 nan 8.290 nan 0.000 0.444 148 M N -0.781 118.845 119.600 0.043 0.000 2.394 148 M HA -0.060 4.420 4.480 0.000 0.000 0.264 148 M C 0.813 177.130 176.300 0.028 0.000 1.073 148 M CA 0.270 55.592 55.300 0.038 0.000 1.111 148 M CB -0.178 32.465 32.600 0.073 0.000 1.401 148 M HN 0.271 nan 8.290 nan 0.000 0.448 149 C N 1.265 120.584 119.300 0.032 0.000 2.649 149 C HA -0.001 4.459 4.460 0.000 0.000 0.377 149 C C 1.742 176.735 174.990 0.004 0.000 1.321 149 C CA -0.845 58.184 59.018 0.020 0.000 2.368 149 C CB 0.328 28.082 27.740 0.024 0.000 2.597 149 C HN 0.504 nan 8.230 nan 0.000 0.678 150 D N 0.213 120.612 120.400 -0.001 0.000 2.162 150 D HA 0.098 4.738 4.640 0.000 0.000 0.203 150 D C 0.322 176.619 176.300 -0.006 0.000 0.967 150 D CA 1.473 55.474 54.000 0.003 0.000 0.840 150 D CB 0.216 41.016 40.800 0.000 0.000 0.972 150 D HN 0.494 nan 8.370 nan 0.000 0.482 151 I N 0.616 121.165 120.570 -0.035 0.000 2.647 151 I HA 0.333 4.503 4.170 0.000 0.000 0.295 151 I C -0.739 175.346 176.117 -0.054 0.000 1.078 151 I CA -0.716 60.556 61.300 -0.046 0.000 1.048 151 I CB 3.024 40.959 38.000 -0.110 0.000 1.239 151 I HN -0.318 nan 8.210 nan 0.000 0.421 152 I N 4.919 125.500 120.570 0.017 0.000 2.498 152 I HA 0.386 4.556 4.170 0.000 0.000 0.290 152 I C -1.401 174.888 176.117 0.287 0.000 1.032 152 I CA -0.775 60.562 61.300 0.063 0.000 1.073 152 I CB 1.852 39.860 38.000 0.014 0.000 1.251 152 I HN 0.325 nan 8.210 nan 0.000 0.426 153 Y N 3.960 124.296 120.300 0.059 0.000 2.364 153 Y HA 0.732 5.282 4.550 -0.000 0.000 0.340 153 Y C 0.213 176.186 175.900 0.122 0.000 0.975 153 Y CA -1.558 56.615 58.100 0.122 0.000 1.089 153 Y CB 2.147 40.729 38.460 0.202 0.000 1.192 153 Y HN 0.568 nan 8.280 nan 0.000 0.454 154 A N 1.812 124.778 122.820 0.242 0.000 2.355 154 A HA 0.798 5.118 4.320 0.000 0.000 0.324 154 A C 0.161 177.829 177.584 0.141 0.000 1.117 154 A CA -0.341 51.819 52.037 0.205 0.000 0.785 154 A CB 0.857 20.028 19.000 0.285 0.000 1.254 154 A HN 0.841 nan 8.150 nan 0.000 0.453 155 G N -0.270 108.593 108.800 0.106 0.000 2.507 155 G HA2 0.420 4.380 3.960 0.000 0.000 0.271 155 G HA3 0.420 4.380 3.960 0.000 0.000 0.271 155 G C 0.337 175.262 174.900 0.042 0.000 1.189 155 G CA -0.246 44.902 45.100 0.081 0.000 0.859 155 G HN 0.834 nan 8.290 nan 0.000 0.542 156 E N 0.324 120.542 120.200 0.029 0.000 2.219 156 E HA -0.163 4.187 4.350 0.000 0.000 0.198 156 E C 1.398 177.994 176.600 -0.006 0.000 0.998 156 E CA 1.066 57.470 56.400 0.006 0.000 0.818 156 E CB 0.067 29.769 29.700 0.003 0.000 0.741 156 E HN 0.469 nan 8.360 nan 0.000 0.477 157 K N 0.020 120.407 120.400 -0.022 0.000 2.399 157 K HA 0.255 4.575 4.320 0.000 0.000 0.204 157 K C -0.053 176.486 176.600 -0.103 0.000 1.023 157 K CA -0.348 55.904 56.287 -0.058 0.000 1.127 157 K CB 1.153 33.609 32.500 -0.073 0.000 0.856 157 K HN -0.020 nan 8.250 nan 0.000 0.514 158 A N 1.432 124.205 122.820 -0.078 0.000 2.425 158 A HA 0.148 4.468 4.320 0.000 0.000 0.242 158 A C -0.306 177.176 177.584 -0.170 0.000 1.077 158 A CA 0.287 52.222 52.037 -0.169 0.000 0.781 158 A CB 0.337 19.251 19.000 -0.143 0.000 1.020 158 A HN 0.260 nan 8.150 nan 0.000 0.494 159 Q N -0.065 119.545 119.800 -0.317 0.000 2.305 159 Q HA 0.544 4.884 4.340 0.000 0.000 0.271 159 Q C -1.875 173.949 176.000 -0.294 0.000 1.046 159 Q CA -0.198 55.520 55.803 -0.141 0.000 0.798 159 Q CB 2.113 30.845 28.738 -0.011 0.000 1.286 159 Q HN 0.664 nan 8.270 nan 0.000 0.435 160 F N 0.130 120.116 119.950 0.060 0.000 2.492 160 F HA 0.889 5.416 4.527 -0.000 0.000 0.327 160 F C 0.769 176.605 175.800 0.059 0.000 1.079 160 F CA -0.516 57.517 58.000 0.055 0.000 0.967 160 F CB 2.396 41.405 39.000 0.016 0.000 1.169 160 F HN 0.566 nan 8.300 nan 0.000 0.472 161 G N 1.059 109.992 108.800 0.222 0.000 2.547 161 G HA2 0.467 4.427 3.960 0.000 0.000 0.291 161 G HA3 0.467 4.427 3.960 0.000 0.000 0.291 161 G C -2.184 172.777 174.900 0.101 0.000 1.471 161 G CA -0.808 44.374 45.100 0.137 0.000 0.798 161 G HN 0.304 nan 8.290 nan 0.000 0.504 162 Q N 0.884 120.723 119.800 0.066 0.000 2.798 162 Q HA 0.271 4.611 4.340 0.000 0.000 0.250 162 Q C -2.190 173.823 176.000 0.022 0.000 1.006 162 Q CA -1.568 54.260 55.803 0.041 0.000 0.759 162 Q CB 2.792 31.549 28.738 0.032 0.000 1.201 162 Q HN 0.482 nan 8.270 nan 0.000 0.486 163 P HA 0.049 nan 4.420 nan 0.000 0.257 163 P C 0.373 177.669 177.300 -0.007 0.000 1.325 163 P CA 0.187 63.288 63.100 0.001 0.000 0.850 163 P CB 0.707 32.401 31.700 -0.009 0.000 1.324 164 E N 0.470 120.665 120.200 -0.010 0.000 2.114 164 E HA -0.200 4.150 4.350 0.000 0.000 0.199 164 E C 1.747 178.339 176.600 -0.012 0.000 1.008 164 E CA 1.032 57.421 56.400 -0.018 0.000 0.810 164 E CB -1.067 28.615 29.700 -0.028 0.000 0.739 164 E HN 0.181 nan 8.360 nan 0.000 0.456 165 I N 0.287 120.852 120.570 -0.008 0.000 2.335 165 I HA -0.229 3.941 4.170 0.000 0.000 0.251 165 I C 1.600 177.714 176.117 -0.004 0.000 1.129 165 I CA 1.265 62.562 61.300 -0.005 0.000 1.402 165 I CB -0.009 37.990 38.000 -0.002 0.000 1.069 165 I HN 0.111 nan 8.210 nan 0.000 0.424 166 L N -0.753 120.466 121.223 -0.005 0.000 2.291 166 L HA -0.087 4.253 4.340 0.000 0.000 0.214 166 L C 1.749 178.615 176.870 -0.006 0.000 1.120 166 L CA 0.667 55.503 54.840 -0.006 0.000 0.799 166 L CB -0.439 41.616 42.059 -0.008 0.000 0.925 166 L HN 0.215 nan 8.230 nan 0.000 0.446 167 L N -0.396 120.822 121.223 -0.007 0.000 2.628 167 L HA 0.286 4.626 4.340 0.000 0.000 0.229 167 L C 1.212 178.080 176.870 -0.002 0.000 1.137 167 L CA 0.218 55.054 54.840 -0.006 0.000 0.909 167 L CB -0.161 41.894 42.059 -0.008 0.000 1.137 167 L HN 0.366 nan 8.230 nan 0.000 0.470 168 G N 0.528 109.327 108.800 -0.002 0.000 2.160 168 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 168 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 168 G C 0.148 175.050 174.900 0.002 0.000 1.022 168 G CA 0.578 45.678 45.100 0.000 0.000 0.741 168 G HN 0.353 nan 8.290 nan 0.000 0.508 169 T N -0.978 113.575 114.554 -0.002 0.000 2.696 169 T HA 0.779 5.129 4.350 0.000 0.000 0.291 169 T C -0.215 174.478 174.700 -0.013 0.000 1.095 169 T CA -0.033 62.065 62.100 -0.004 0.000 1.026 169 T CB 1.487 70.351 68.868 -0.006 0.000 1.390 169 T HN 1.280 nan 8.240 nan 0.000 0.513 170 I N -0.748 119.809 120.570 -0.021 0.000 3.108 170 I HA 0.792 4.962 4.170 0.000 0.000 0.312 170 I C -2.876 173.212 176.117 -0.048 0.000 1.095 170 I CA -3.175 58.109 61.300 -0.027 0.000 1.000 170 I CB 1.958 39.946 38.000 -0.020 0.000 1.229 170 I HN 0.347 nan 8.210 nan 0.000 0.454 171 P HA 0.194 nan 4.420 nan 0.000 0.265 171 P C 0.216 177.460 177.300 -0.092 0.000 1.193 171 P CA 0.083 63.143 63.100 -0.066 0.000 0.765 171 P CB 0.706 32.382 31.700 -0.040 0.000 0.823 172 G N 1.581 110.292 108.800 -0.149 0.000 3.839 172 G HA2 0.389 4.349 3.960 0.000 0.000 0.286 172 G HA3 0.389 4.349 3.960 0.000 0.000 0.286 172 G C 0.393 175.167 174.900 -0.209 0.000 1.005 172 G CA 0.119 45.113 45.100 -0.177 0.000 0.824 172 G HN 0.583 nan 8.290 nan 0.000 0.489 173 A N -0.354 122.365 122.820 -0.169 0.000 2.663 173 A HA 0.602 4.922 4.320 0.000 0.000 0.273 173 A C 1.319 178.889 177.584 -0.023 0.000 0.932 173 A CA 0.616 52.587 52.037 -0.110 0.000 1.055 173 A CB -0.288 18.625 19.000 -0.144 0.000 1.206 173 A HN 1.463 nan 8.150 nan 0.000 0.485 174 G N -1.347 107.430 108.800 -0.039 0.000 2.176 174 G HA2 -0.139 3.821 3.960 0.000 0.000 0.232 174 G HA3 -0.139 3.821 3.960 0.000 0.000 0.232 174 G C 1.295 176.178 174.900 -0.028 0.000 0.986 174 G CA 0.492 45.575 45.100 -0.029 0.000 0.643 174 G HN 1.451 nan 8.290 nan 0.000 0.522 175 G N 0.265 109.051 108.800 -0.023 0.000 2.470 175 G HA2 0.120 4.080 3.960 0.000 0.000 0.220 175 G HA3 0.120 4.080 3.960 0.000 0.000 0.220 175 G C 1.675 176.563 174.900 -0.020 0.000 1.121 175 G CA 2.331 47.424 45.100 -0.012 0.000 0.766 175 G HN 1.510 nan 8.290 nan 0.000 0.553 176 T N -3.691 110.847 114.554 -0.027 0.000 3.040 176 T HA 0.216 4.566 4.350 0.000 0.000 0.250 176 T C 1.908 176.591 174.700 -0.028 0.000 1.058 176 T CA 0.341 62.427 62.100 -0.023 0.000 0.988 176 T CB 0.355 69.211 68.868 -0.021 0.000 0.993 176 T HN 0.140 nan 8.240 nan 0.000 0.519 177 Q N 1.273 121.050 119.800 -0.039 0.000 2.525 177 Q HA 0.333 4.673 4.340 0.000 0.000 0.203 177 Q C 2.522 178.471 176.000 -0.086 0.000 0.947 177 Q CA 0.489 56.262 55.803 -0.051 0.000 0.881 177 Q CB -0.114 28.595 28.738 -0.050 0.000 1.049 177 Q HN 0.441 nan 8.270 nan 0.000 0.600 178 R N 0.683 121.119 120.500 -0.107 0.000 2.075 178 R HA -0.069 4.271 4.340 0.000 0.000 0.232 178 R C 2.358 178.582 176.300 -0.126 0.000 1.126 178 R CA 0.872 56.874 56.100 -0.165 0.000 0.963 178 R CB -0.431 29.781 30.300 -0.146 0.000 0.858 178 R HN 0.082 nan 8.270 nan 0.000 0.435 179 L N 1.006 122.183 121.223 -0.078 0.000 1.989 179 L HA -0.164 4.176 4.340 0.000 0.000 0.211 179 L C 1.971 178.808 176.870 -0.054 0.000 1.071 179 L CA 2.029 56.832 54.840 -0.061 0.000 0.749 179 L CB -0.816 41.223 42.059 -0.033 0.000 0.890 179 L HN 0.079 nan 8.230 nan 0.000 0.431 180 T N -0.386 114.143 114.554 -0.042 0.000 2.720 180 T HA -0.200 4.150 4.350 0.000 0.000 0.268 180 T C 1.960 176.648 174.700 -0.021 0.000 1.037 180 T CA 1.726 63.811 62.100 -0.026 0.000 1.144 180 T CB -0.296 68.561 68.868 -0.018 0.000 0.864 180 T HN 0.359 nan 8.240 nan 0.000 0.444 181 R N 0.631 121.110 120.500 -0.035 0.000 2.189 181 R HA 0.142 4.482 4.340 0.000 0.000 0.223 181 R C 2.517 178.826 176.300 0.016 0.000 1.092 181 R CA 0.993 57.092 56.100 -0.000 0.000 0.989 181 R CB -0.182 30.091 30.300 -0.044 0.000 0.876 181 R HN 0.378 nan 8.270 nan 0.000 0.457 182 A N -0.144 122.656 122.820 -0.033 0.000 1.942 182 A HA 0.056 4.376 4.320 0.000 0.000 0.209 182 A C 1.987 179.556 177.584 -0.026 0.000 1.214 182 A CA 0.335 52.357 52.037 -0.025 0.000 0.686 182 A CB 0.210 19.169 19.000 -0.069 0.000 0.871 182 A HN 0.088 nan 8.150 nan 0.000 0.460 183 V N -0.782 119.110 119.914 -0.037 0.000 3.174 183 V HA 0.391 4.511 4.120 0.000 0.000 0.254 183 V C 1.145 177.227 176.094 -0.020 0.000 1.120 183 V CA 1.131 63.410 62.300 -0.036 0.000 1.114 183 V CB -0.446 31.348 31.823 -0.047 0.000 0.756 183 V HN 1.156 nan 8.190 nan 0.000 0.467 184 G N 0.112 108.905 108.800 -0.011 0.000 2.629 184 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 184 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 184 G C 0.240 175.137 174.900 -0.005 0.000 1.232 184 G CA 0.143 45.240 45.100 -0.005 0.000 0.803 184 G HN 0.162 nan 8.290 nan 0.000 0.638 185 K N 0.056 120.455 120.400 -0.002 0.000 2.026 185 K HA -0.065 4.255 4.320 0.000 0.000 0.208 185 K C 2.773 179.371 176.600 -0.002 0.000 1.048 185 K CA 2.298 58.584 56.287 -0.002 0.000 0.929 185 K CB -0.357 32.144 32.500 0.001 0.000 0.713 185 K HN 0.549 nan 8.250 nan 0.000 0.439 186 S N 0.600 116.299 115.700 -0.002 0.000 2.353 186 S HA -0.163 4.307 4.470 0.000 0.000 0.222 186 S C 1.874 176.473 174.600 -0.002 0.000 1.035 186 S CA 1.423 59.622 58.200 -0.002 0.000 1.025 186 S CB -0.344 62.855 63.200 -0.002 0.000 0.902 186 S HN 0.371 nan 8.310 nan 0.000 0.440 187 L N 1.519 122.740 121.223 -0.004 0.000 2.093 187 L HA 0.188 4.528 4.340 0.000 0.000 0.208 187 L C 2.392 179.261 176.870 -0.002 0.000 1.085 187 L CA 1.912 56.750 54.840 -0.003 0.000 0.755 187 L CB -1.124 40.930 42.059 -0.009 0.000 0.904 187 L HN 0.330 nan 8.230 nan 0.000 0.435 188 A N -0.981 121.836 122.820 -0.006 0.000 1.898 188 A HA -0.172 4.148 4.320 0.000 0.000 0.216 188 A C 2.211 179.795 177.584 -0.001 0.000 1.181 188 A CA 1.845 53.879 52.037 -0.006 0.000 0.620 188 A CB -0.465 18.529 19.000 -0.010 0.000 0.819 188 A HN 0.421 nan 8.150 nan 0.000 0.442 189 M N -0.696 118.903 119.600 -0.001 0.000 2.086 189 M HA -0.147 4.333 4.480 0.000 0.000 0.261 189 M C 2.093 178.395 176.300 0.003 0.000 1.067 189 M CA 1.892 57.192 55.300 0.001 0.000 1.116 189 M CB -1.214 31.386 32.600 0.000 0.000 1.348 189 M HN 0.688 nan 8.290 nan 0.000 0.407 190 E N 0.087 120.289 120.200 0.004 0.000 2.058 190 E HA -0.199 4.151 4.350 0.000 0.000 0.194 190 E C 2.057 178.663 176.600 0.012 0.000 0.997 190 E CA 1.323 57.728 56.400 0.007 0.000 0.801 190 E CB 0.035 29.739 29.700 0.008 0.000 0.746 190 E HN 0.428 nan 8.360 nan 0.000 0.450 191 M N -0.158 119.450 119.600 0.014 0.000 2.086 191 M HA -0.160 4.320 4.480 0.000 0.000 0.261 191 M C 2.301 178.612 176.300 0.018 0.000 1.067 191 M CA 1.116 56.429 55.300 0.021 0.000 1.116 191 M CB 0.040 32.656 32.600 0.026 0.000 1.348 191 M HN 0.079 nan 8.290 nan 0.000 0.407 192 V N 0.426 120.346 119.914 0.011 0.000 2.453 192 V HA -0.189 3.931 4.120 0.000 0.000 0.247 192 V C 2.096 178.193 176.094 0.004 0.000 1.048 192 V CA 1.343 63.647 62.300 0.006 0.000 1.049 192 V CB -0.498 31.326 31.823 0.001 0.000 0.672 192 V HN 0.467 nan 8.190 nan 0.000 0.457 193 L N 0.222 121.448 121.223 0.005 0.000 2.375 193 L HA -0.021 4.319 4.340 0.000 0.000 0.215 193 L C 2.509 179.382 176.870 0.005 0.000 1.108 193 L CA 1.596 56.438 54.840 0.003 0.000 0.830 193 L CB -0.620 41.441 42.059 0.003 0.000 0.959 193 L HN 0.564 nan 8.230 nan 0.000 0.457 194 T N -4.791 109.768 114.554 0.008 0.000 3.034 194 T HA 0.232 4.582 4.350 0.000 0.000 0.248 194 T C 1.544 176.250 174.700 0.011 0.000 1.040 194 T CA 0.703 62.809 62.100 0.009 0.000 1.107 194 T CB 0.770 69.645 68.868 0.011 0.000 0.932 194 T HN 0.337 nan 8.240 nan 0.000 0.474 195 G N 1.536 110.344 108.800 0.014 0.000 2.175 195 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 195 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 195 G C -0.369 174.546 174.900 0.025 0.000 0.982 195 G CA -0.001 45.108 45.100 0.016 0.000 0.641 195 G HN 0.608 nan 8.290 nan 0.000 0.527 196 D N 0.732 121.149 120.400 0.028 0.000 2.423 196 D HA 0.383 5.023 4.640 0.000 0.000 0.238 196 D C 1.197 177.529 176.300 0.054 0.000 1.142 196 D CA 0.281 54.303 54.000 0.037 0.000 0.884 196 D CB 0.488 41.308 40.800 0.032 0.000 1.199 196 D HN 0.439 nan 8.370 nan 0.000 0.438 197 R N 0.885 121.426 120.500 0.068 0.000 2.532 197 R HA 0.633 4.973 4.340 0.000 0.000 0.272 197 R C 0.200 176.558 176.300 0.098 0.000 1.032 197 R CA -0.768 55.390 56.100 0.098 0.000 1.089 197 R CB 1.084 31.454 30.300 0.118 0.000 1.098 197 R HN 0.490 nan 8.270 nan 0.000 0.526 198 I N -2.195 118.454 120.570 0.132 0.000 2.740 198 I HA 0.486 4.656 4.170 0.000 0.000 0.303 198 I C 0.210 176.421 176.117 0.157 0.000 1.044 198 I CA -0.957 60.414 61.300 0.118 0.000 1.064 198 I CB 2.211 40.269 38.000 0.096 0.000 1.249 198 I HN 0.602 nan 8.210 nan 0.000 0.433 199 S N 3.352 119.119 115.700 0.111 0.000 2.655 199 S HA 0.548 5.018 4.470 0.000 0.000 0.265 199 S C 1.206 175.902 174.600 0.160 0.000 1.240 199 S CA -0.099 58.166 58.200 0.109 0.000 0.986 199 S CB 1.450 64.683 63.200 0.055 0.000 0.985 199 S HN 0.983 nan 8.310 nan 0.000 0.562 200 A N 0.331 123.238 122.820 0.146 0.000 1.930 200 A HA -0.060 4.260 4.320 0.000 0.000 0.217 200 A C 2.236 179.853 177.584 0.055 0.000 1.175 200 A CA 1.576 53.714 52.037 0.169 0.000 0.627 200 A CB -1.185 17.885 19.000 0.117 0.000 0.815 200 A HN 0.791 nan 8.150 nan 0.000 0.443 201 Q N 0.419 120.233 119.800 0.024 0.000 2.084 201 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 201 Q C 1.574 177.564 176.000 -0.017 0.000 0.978 201 Q CA 1.810 57.606 55.803 -0.011 0.000 0.844 201 Q CB -0.280 28.451 28.738 -0.011 0.000 0.898 201 Q HN 0.641 nan 8.270 nan 0.000 0.426 202 D N -0.176 120.225 120.400 0.001 0.000 2.117 202 D HA -0.108 4.532 4.640 0.000 0.000 0.197 202 D C 1.679 177.954 176.300 -0.042 0.000 0.987 202 D CA 1.376 55.370 54.000 -0.010 0.000 0.829 202 D CB -0.201 40.606 40.800 0.012 0.000 0.961 202 D HN 0.285 nan 8.370 nan 0.000 0.460 203 A N 1.139 123.924 122.820 -0.059 0.000 1.933 203 A HA -0.204 4.116 4.320 0.000 0.000 0.218 203 A C 2.101 179.590 177.584 -0.158 0.000 1.175 203 A CA 1.614 53.544 52.037 -0.179 0.000 0.628 203 A CB -0.427 18.352 19.000 -0.367 0.000 0.814 203 A HN 0.145 nan 8.150 nan 0.000 0.444 204 K N -1.082 119.255 120.400 -0.106 0.000 2.062 204 K HA -0.151 4.169 4.320 0.000 0.000 0.205 204 K C 2.264 178.818 176.600 -0.077 0.000 1.051 204 K CA 1.235 57.465 56.287 -0.095 0.000 0.941 204 K CB -0.185 32.260 32.500 -0.091 0.000 0.719 204 K HN 0.402 nan 8.250 nan 0.000 0.440 205 Q N 0.247 120.009 119.800 -0.063 0.000 2.084 205 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 205 Q C 1.758 177.729 176.000 -0.048 0.000 0.978 205 Q CA 1.719 57.492 55.803 -0.049 0.000 0.844 205 Q CB -0.083 28.632 28.738 -0.038 0.000 0.898 205 Q HN 0.434 nan 8.270 nan 0.000 0.426 206 A N -1.092 121.693 122.820 -0.057 0.000 2.167 206 A HA 0.228 4.548 4.320 0.000 0.000 0.214 206 A C 1.460 179.009 177.584 -0.059 0.000 1.151 206 A CA 1.249 53.253 52.037 -0.054 0.000 0.735 206 A CB -0.141 18.822 19.000 -0.061 0.000 0.802 206 A HN 0.498 nan 8.150 nan 0.000 0.467 207 G N -1.273 107.485 108.800 -0.070 0.000 2.157 207 G HA2 -0.239 3.721 3.960 0.000 0.000 0.239 207 G HA3 -0.239 3.721 3.960 0.000 0.000 0.239 207 G C 0.817 175.666 174.900 -0.085 0.000 0.982 207 G CA 0.387 45.451 45.100 -0.060 0.000 0.650 207 G HN 0.467 nan 8.290 nan 0.000 0.527 208 L N 0.042 121.178 121.223 -0.145 0.000 2.072 208 L HA 0.278 4.618 4.340 0.000 0.000 0.205 208 L C 1.601 178.338 176.870 -0.220 0.000 1.079 208 L CA 2.087 56.797 54.840 -0.216 0.000 0.752 208 L CB -0.023 41.823 42.059 -0.356 0.000 0.906 208 L HN 0.595 nan 8.230 nan 0.000 0.436 209 V N -4.216 115.575 119.914 -0.205 0.000 2.864 209 V HA 0.415 4.535 4.120 0.000 0.000 0.314 209 V C 0.690 176.756 176.094 -0.046 0.000 1.073 209 V CA -0.009 62.221 62.300 -0.115 0.000 0.956 209 V CB 1.706 33.455 31.823 -0.124 0.000 1.023 209 V HN 0.191 nan 8.190 nan 0.000 0.435 210 S N 0.853 116.575 115.700 0.037 0.000 2.511 210 S HA 0.443 4.913 4.470 0.000 0.000 0.214 210 S C 0.301 174.871 174.600 -0.050 0.000 0.997 210 S CA -0.128 58.090 58.200 0.029 0.000 0.908 210 S CB -0.168 63.094 63.200 0.104 0.000 0.803 210 S HN 0.801 nan 8.310 nan 0.000 0.504 211 K N 0.393 120.721 120.400 -0.120 0.000 2.542 211 K HA 0.606 4.926 4.320 0.000 0.000 0.259 211 K C -1.842 174.478 176.600 -0.466 0.000 0.932 211 K CA -0.280 55.736 56.287 -0.452 0.000 0.820 211 K CB 2.117 34.083 32.500 -0.889 0.000 1.345 211 K HN 0.146 nan 8.250 nan 0.000 0.432 212 I N 3.695 123.904 120.570 -0.602 0.000 2.433 212 I HA 0.521 4.691 4.170 0.000 0.000 0.292 212 I C -0.988 174.743 176.117 -0.645 0.000 1.001 212 I CA -0.732 60.326 61.300 -0.403 0.000 1.119 212 I CB 0.958 38.823 38.000 -0.225 0.000 1.289 212 I HN 0.406 nan 8.210 nan 0.000 0.438 213 F N 5.265 125.162 119.950 -0.088 0.000 2.629 213 F HA 0.536 5.063 4.527 0.001 0.000 0.316 213 F C -2.402 173.378 175.800 -0.032 0.000 1.081 213 F CA -2.446 55.511 58.000 -0.071 0.000 0.954 213 F CB 1.451 40.404 39.000 -0.078 0.000 1.337 213 F HN 0.164 nan 8.300 nan 0.000 0.474 214 P HA 0.050 nan 4.420 nan 0.000 0.267 214 P C 0.857 178.211 177.300 0.091 0.000 1.200 214 P CA 0.126 63.287 63.100 0.102 0.000 0.772 214 P CB 0.628 32.377 31.700 0.082 0.000 0.855 215 V N 2.543 122.490 119.914 0.055 0.000 2.317 215 V HA -0.294 3.826 4.120 0.000 0.000 0.251 215 V C 1.785 177.903 176.094 0.040 0.000 1.065 215 V CA 2.129 64.455 62.300 0.043 0.000 1.049 215 V CB -1.178 30.656 31.823 0.019 0.000 0.651 215 V HN 0.600 nan 8.190 nan 0.000 0.450 216 E N 0.580 120.799 120.200 0.032 0.000 2.152 216 E HA -0.110 4.240 4.350 0.000 0.000 0.192 216 E C 2.104 178.712 176.600 0.012 0.000 0.983 216 E CA 1.438 57.850 56.400 0.020 0.000 0.818 216 E CB -0.577 29.131 29.700 0.014 0.000 0.758 216 E HN 0.811 nan 8.360 nan 0.000 0.467 217 T N -1.726 112.836 114.554 0.013 0.000 3.069 217 T HA 0.186 4.536 4.350 0.000 0.000 0.252 217 T C 1.535 176.191 174.700 -0.074 0.000 1.053 217 T CA -0.270 61.810 62.100 -0.034 0.000 0.964 217 T CB -0.086 68.755 68.868 -0.045 0.000 1.005 217 T HN 0.030 nan 8.240 nan 0.000 0.532 218 L N 2.390 123.621 121.223 0.013 0.000 1.941 218 L HA -0.082 4.258 4.340 0.000 0.000 0.224 218 L C 2.458 179.343 176.870 0.025 0.000 1.081 218 L CA 1.883 56.758 54.840 0.059 0.000 0.784 218 L CB -1.062 41.076 42.059 0.131 0.000 0.894 218 L HN 0.161 nan 8.230 nan 0.000 0.436 219 V N -0.331 119.606 119.914 0.039 0.000 2.370 219 V HA -0.363 3.757 4.120 0.000 0.000 0.252 219 V C 2.616 178.702 176.094 -0.014 0.000 1.068 219 V CA 2.197 64.515 62.300 0.029 0.000 1.061 219 V CB -0.826 31.014 31.823 0.028 0.000 0.656 219 V HN 0.586 nan 8.190 nan 0.000 0.455 220 E N -0.436 119.735 120.200 -0.049 0.000 2.072 220 E HA -0.190 4.160 4.350 0.000 0.000 0.191 220 E C 2.360 178.889 176.600 -0.118 0.000 0.985 220 E CA 1.064 57.419 56.400 -0.075 0.000 0.801 220 E CB -0.023 29.630 29.700 -0.079 0.000 0.750 220 E HN 0.557 nan 8.360 nan 0.000 0.452 221 E N 0.087 120.148 120.200 -0.232 0.000 2.110 221 E HA -0.189 4.161 4.350 0.000 0.000 0.193 221 E C 1.985 178.572 176.600 -0.022 0.000 0.988 221 E CA 0.991 57.168 56.400 -0.371 0.000 0.804 221 E CB -0.259 28.679 29.700 -1.271 0.000 0.745 221 E HN 0.315 nan 8.360 nan 0.000 0.458 222 A N 1.323 124.189 122.820 0.077 0.000 1.902 222 A HA -0.150 4.170 4.320 0.000 0.000 0.217 222 A C 2.328 179.877 177.584 -0.058 0.000 1.181 222 A CA 1.117 53.172 52.037 0.029 0.000 0.623 222 A CB -0.654 18.356 19.000 0.016 0.000 0.818 222 A HN 0.168 nan 8.150 nan 0.000 0.443 223 I N -0.712 119.830 120.570 -0.046 0.000 2.286 223 I HA -0.308 3.862 4.170 0.000 0.000 0.248 223 I C 2.782 178.870 176.117 -0.048 0.000 1.115 223 I CA 1.469 62.735 61.300 -0.057 0.000 1.392 223 I CB -0.406 37.564 38.000 -0.051 0.000 1.065 223 I HN 0.450 nan 8.210 nan 0.000 0.418 224 Q N -0.449 119.330 119.800 -0.036 0.000 2.124 224 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 224 Q C 2.522 178.523 176.000 0.002 0.000 0.977 224 Q CA 1.845 57.636 55.803 -0.019 0.000 0.850 224 Q CB -0.313 28.410 28.738 -0.025 0.000 0.901 224 Q HN 0.631 nan 8.270 nan 0.000 0.429 225 C N 0.138 119.451 119.300 0.021 0.000 2.432 225 C HA -0.075 4.385 4.460 0.000 0.000 0.277 225 C C 2.831 177.798 174.990 -0.039 0.000 1.249 225 C CA 1.056 60.086 59.018 0.020 0.000 1.725 225 C CB -1.020 26.714 27.740 -0.011 0.000 2.028 225 C HN 0.605 nan 8.230 nan 0.000 0.477 226 A N -0.251 122.522 122.820 -0.077 0.000 1.940 226 A HA -0.230 4.090 4.320 0.000 0.000 0.219 226 A C 2.082 179.631 177.584 -0.058 0.000 1.176 226 A CA 2.059 54.045 52.037 -0.084 0.000 0.631 226 A CB -0.789 18.148 19.000 -0.105 0.000 0.814 226 A HN 0.806 nan 8.150 nan 0.000 0.446 227 E N -0.276 119.898 120.200 -0.043 0.000 2.051 227 E HA -0.186 4.164 4.350 0.000 0.000 0.192 227 E C 2.040 178.634 176.600 -0.010 0.000 0.991 227 E CA 1.335 57.718 56.400 -0.028 0.000 0.799 227 E CB -0.090 29.598 29.700 -0.021 0.000 0.748 227 E HN 0.596 nan 8.360 nan 0.000 0.449 228 K N 0.240 120.640 120.400 -0.000 0.000 2.063 228 K HA -0.162 4.158 4.320 0.000 0.000 0.208 228 K C 2.153 178.757 176.600 0.007 0.000 1.048 228 K CA 1.194 57.490 56.287 0.015 0.000 0.928 228 K CB -0.146 32.370 32.500 0.027 0.000 0.713 228 K HN 0.215 nan 8.250 nan 0.000 0.442 229 I N 0.897 121.460 120.570 -0.012 0.000 2.202 229 I HA -0.220 3.950 4.170 0.000 0.000 0.242 229 I C 2.499 178.599 176.117 -0.028 0.000 1.091 229 I CA 0.956 62.241 61.300 -0.025 0.000 1.368 229 I CB -0.459 37.517 38.000 -0.040 0.000 1.058 229 I HN 0.105 nan 8.210 nan 0.000 0.410 230 A N 0.971 123.774 122.820 -0.028 0.000 2.076 230 A HA -0.193 4.127 4.320 0.000 0.000 0.220 230 A C 1.931 179.517 177.584 0.003 0.000 1.160 230 A CA 1.640 53.662 52.037 -0.024 0.000 0.653 230 A CB -0.639 18.340 19.000 -0.036 0.000 0.801 230 A HN 0.442 nan 8.150 nan 0.000 0.455 231 N N 0.666 119.379 118.700 0.023 0.000 2.459 231 N HA -0.035 4.705 4.740 0.000 0.000 0.181 231 N C 0.038 175.628 175.510 0.133 0.000 1.046 231 N CA 0.352 53.445 53.050 0.072 0.000 0.904 231 N CB -0.209 38.323 38.487 0.075 0.000 0.964 231 N HN 0.495 nan 8.380 nan 0.000 0.444 232 N N 0.258 118.977 118.700 0.030 0.000 2.434 232 N HA -0.006 4.734 4.740 0.000 0.000 0.266 232 N C -0.056 175.313 175.510 -0.234 0.000 1.223 232 N CA -0.109 52.864 53.050 -0.129 0.000 0.972 232 N CB 0.761 39.134 38.487 -0.190 0.000 1.207 232 N HN -0.099 nan 8.380 nan 0.000 0.525 233 S N 0.130 115.452 115.700 -0.631 0.000 2.544 233 S HA -0.026 4.444 4.470 0.000 0.000 0.290 233 S C 1.224 175.705 174.600 -0.198 0.000 1.276 233 S CA -0.019 57.952 58.200 -0.382 0.000 1.075 233 S CB 0.159 63.038 63.200 -0.535 0.000 0.849 233 S HN 0.352 nan 8.310 nan 0.000 0.494 234 K N 4.089 124.433 120.400 -0.093 0.000 2.147 234 K HA -0.067 4.253 4.320 0.000 0.000 0.205 234 K C 1.800 178.370 176.600 -0.051 0.000 1.049 234 K CA 1.451 57.704 56.287 -0.056 0.000 0.936 234 K CB -0.174 32.316 32.500 -0.018 0.000 0.722 234 K HN 0.764 nan 8.250 nan 0.000 0.446 235 I N 0.886 121.427 120.570 -0.049 0.000 2.439 235 I HA -0.210 3.960 4.170 0.000 0.000 0.251 235 I C 1.636 177.722 176.117 -0.052 0.000 1.139 235 I CA 0.825 62.106 61.300 -0.031 0.000 1.438 235 I CB 0.177 38.175 38.000 -0.005 0.000 1.085 235 I HN 0.060 nan 8.210 nan 0.000 0.427 236 I N 0.200 120.708 120.570 -0.103 0.000 2.286 236 I HA -0.160 4.010 4.170 0.000 0.000 0.245 236 I C 2.638 178.702 176.117 -0.087 0.000 1.104 236 I CA 1.086 62.320 61.300 -0.109 0.000 1.397 236 I CB -1.247 36.637 38.000 -0.194 0.000 1.072 236 I HN 0.094 nan 8.210 nan 0.000 0.417 237 V N 1.641 121.493 119.914 -0.104 0.000 2.332 237 V HA -0.275 3.845 4.120 0.000 0.000 0.248 237 V C 2.845 178.916 176.094 -0.039 0.000 1.055 237 V CA 1.919 64.174 62.300 -0.073 0.000 1.038 237 V CB -1.030 30.747 31.823 -0.076 0.000 0.651 237 V HN 0.459 nan 8.190 nan 0.000 0.450 238 A N -1.026 121.776 122.820 -0.030 0.000 1.972 238 A HA -0.221 4.099 4.320 0.000 0.000 0.219 238 A C 2.221 179.805 177.584 -0.001 0.000 1.169 238 A CA 2.112 54.144 52.037 -0.009 0.000 0.635 238 A CB -0.428 18.571 19.000 -0.002 0.000 0.810 238 A HN 0.514 nan 8.150 nan 0.000 0.446 239 M N -0.862 118.735 119.600 -0.006 0.000 2.156 239 M HA -0.078 4.402 4.480 0.000 0.000 0.264 239 M C 2.574 178.879 176.300 0.008 0.000 1.067 239 M CA 1.260 56.564 55.300 0.006 0.000 1.131 239 M CB -0.364 32.241 32.600 0.008 0.000 1.368 239 M HN 0.473 nan 8.290 nan 0.000 0.416 240 A N 0.634 123.453 122.820 -0.001 0.000 1.902 240 A HA -0.226 4.094 4.320 0.000 0.000 0.217 240 A C 2.121 179.707 177.584 0.003 0.000 1.181 240 A CA 2.091 54.129 52.037 0.001 0.000 0.623 240 A CB -0.695 18.299 19.000 -0.011 0.000 0.818 240 A HN 0.467 nan 8.150 nan 0.000 0.443 241 K N -0.181 120.221 120.400 0.004 0.000 2.057 241 K HA -0.195 4.125 4.320 0.000 0.000 0.207 241 K C 1.918 178.533 176.600 0.026 0.000 1.049 241 K CA 1.696 57.992 56.287 0.015 0.000 0.931 241 K CB -0.219 32.289 32.500 0.013 0.000 0.714 241 K HN 0.610 nan 8.250 nan 0.000 0.440 242 E N 0.042 120.256 120.200 0.022 0.000 2.085 242 E HA -0.179 4.171 4.350 0.000 0.000 0.194 242 E C 2.116 178.727 176.600 0.020 0.000 0.994 242 E CA 1.255 57.672 56.400 0.027 0.000 0.801 242 E CB -0.086 29.628 29.700 0.023 0.000 0.743 242 E HN 0.262 nan 8.360 nan 0.000 0.453 243 S N 0.094 115.799 115.700 0.009 0.000 2.356 243 S HA -0.135 4.335 4.470 0.000 0.000 0.223 243 S C 2.119 176.703 174.600 -0.027 0.000 1.032 243 S CA 0.959 59.154 58.200 -0.008 0.000 1.005 243 S CB -0.076 63.120 63.200 -0.007 0.000 0.867 243 S HN 0.059 nan 8.310 nan 0.000 0.449 244 V N 2.744 122.649 119.914 -0.015 0.000 2.343 244 V HA -0.136 3.984 4.120 0.000 0.000 0.247 244 V C 2.331 178.419 176.094 -0.011 0.000 1.051 244 V CA 1.777 64.060 62.300 -0.029 0.000 1.036 244 V CB -0.801 31.029 31.823 0.011 0.000 0.654 244 V HN 0.482 nan 8.190 nan 0.000 0.451 245 N N 0.501 119.243 118.700 0.070 0.000 2.223 245 N HA -0.105 4.635 4.740 0.000 0.000 0.185 245 N C 1.809 177.394 175.510 0.124 0.000 1.016 245 N CA 1.506 54.658 53.050 0.170 0.000 0.863 245 N CB -0.335 38.232 38.487 0.132 0.000 0.983 245 N HN 0.507 nan 8.380 nan 0.000 0.429 246 A N 0.746 123.579 122.820 0.023 0.000 2.121 246 A HA 0.075 4.395 4.320 0.000 0.000 0.218 246 A C 2.251 179.787 177.584 -0.081 0.000 1.154 246 A CA 1.384 53.418 52.037 -0.005 0.000 0.679 246 A CB -0.471 18.518 19.000 -0.017 0.000 0.795 246 A HN 0.283 nan 8.150 nan 0.000 0.458 247 A N -1.185 121.498 122.820 -0.228 0.000 2.070 247 A HA 0.045 4.365 4.320 0.000 0.000 0.220 247 A C 1.380 178.667 177.584 -0.495 0.000 1.159 247 A CA 1.182 52.964 52.037 -0.425 0.000 0.656 247 A CB -0.634 17.979 19.000 -0.646 0.000 0.800 247 A HN 0.511 nan 8.150 nan 0.000 0.453 248 F N -0.669 119.278 119.950 -0.004 0.000 2.664 248 F HA 0.237 4.764 4.527 -0.000 0.000 0.303 248 F C 1.276 177.075 175.800 -0.001 0.000 1.092 248 F CA 0.056 58.054 58.000 -0.003 0.000 1.305 248 F CB 0.540 39.540 39.000 -0.001 0.000 1.054 248 F HN 0.130 nan 8.300 nan 0.000 0.565 249 E N 0.747 121.012 120.200 0.108 0.000 2.562 249 E HA 0.241 4.591 4.350 0.000 0.000 0.214 249 E C 0.453 177.074 176.600 0.034 0.000 0.979 249 E CA 0.374 56.819 56.400 0.075 0.000 1.002 249 E CB 0.635 30.377 29.700 0.070 0.000 1.048 249 E HN 0.412 nan 8.360 nan 0.000 0.488 250 M N -1.466 118.139 119.600 0.010 0.000 2.949 250 M HA 0.363 4.843 4.480 0.000 0.000 0.270 250 M C -0.389 175.900 176.300 -0.019 0.000 1.221 250 M CA -0.914 54.384 55.300 -0.003 0.000 0.818 250 M CB 1.378 33.972 32.600 -0.009 0.000 1.635 250 M HN -0.171 nan 8.290 nan 0.000 0.492 251 T N -0.466 114.078 114.554 -0.017 0.000 2.856 251 T HA 0.247 4.597 4.350 0.000 0.000 0.306 251 T C 0.876 175.553 174.700 -0.039 0.000 1.062 251 T CA -0.453 61.633 62.100 -0.023 0.000 1.083 251 T CB 1.033 69.891 68.868 -0.017 0.000 0.984 251 T HN 0.696 nan 8.240 nan 0.000 0.542 252 L N 1.892 123.088 121.223 -0.044 0.000 2.042 252 L HA -0.029 4.311 4.340 0.000 0.000 0.210 252 L C 2.618 179.458 176.870 -0.050 0.000 1.076 252 L CA 2.200 57.007 54.840 -0.055 0.000 0.749 252 L CB -1.609 40.419 42.059 -0.052 0.000 0.893 252 L HN 0.975 nan 8.230 nan 0.000 0.432 253 T N -0.360 114.171 114.554 -0.038 0.000 2.684 253 T HA -0.159 4.191 4.350 0.000 0.000 0.267 253 T C 1.722 176.400 174.700 -0.036 0.000 1.036 253 T CA 1.699 63.778 62.100 -0.035 0.000 1.148 253 T CB -0.209 68.644 68.868 -0.026 0.000 0.863 253 T HN 0.377 nan 8.240 nan 0.000 0.436 254 E N 0.557 120.738 120.200 -0.031 0.000 2.152 254 E HA 0.026 4.376 4.350 0.000 0.000 0.192 254 E C 2.541 179.118 176.600 -0.038 0.000 0.983 254 E CA 0.819 57.201 56.400 -0.029 0.000 0.818 254 E CB -0.772 28.917 29.700 -0.019 0.000 0.758 254 E HN 0.567 nan 8.360 nan 0.000 0.467 255 G N 1.933 110.705 108.800 -0.047 0.000 2.418 255 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 255 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 255 G C 1.535 176.396 174.900 -0.066 0.000 1.158 255 G CA 0.607 45.672 45.100 -0.059 0.000 0.771 255 G HN 0.195 nan 8.290 nan 0.000 0.545 256 N N 0.669 119.328 118.700 -0.069 0.000 2.188 256 N HA -0.036 4.704 4.740 0.000 0.000 0.184 256 N C 2.149 177.607 175.510 -0.086 0.000 1.018 256 N CA 0.835 53.837 53.050 -0.080 0.000 0.858 256 N CB -0.197 38.244 38.487 -0.076 0.000 0.989 256 N HN 0.392 nan 8.380 nan 0.000 0.426 257 K N 0.420 120.778 120.400 -0.069 0.000 2.057 257 K HA -0.063 4.257 4.320 0.000 0.000 0.206 257 K C 1.931 178.486 176.600 -0.075 0.000 1.050 257 K CA 0.532 56.776 56.287 -0.070 0.000 0.935 257 K CB -0.193 32.282 32.500 -0.042 0.000 0.715 257 K HN 0.037 nan 8.250 nan 0.000 0.439 258 L N 1.980 123.170 121.223 -0.054 0.000 2.017 258 L HA -0.181 4.159 4.340 0.000 0.000 0.208 258 L C 2.339 179.179 176.870 -0.050 0.000 1.073 258 L CA 1.834 56.650 54.840 -0.041 0.000 0.745 258 L CB -0.467 41.576 42.059 -0.027 0.000 0.894 258 L HN 0.195 nan 8.230 nan 0.000 0.432 259 E N -0.383 119.782 120.200 -0.059 0.000 2.085 259 E HA -0.328 4.022 4.350 0.000 0.000 0.194 259 E C 2.242 178.803 176.600 -0.065 0.000 0.994 259 E CA 1.650 58.020 56.400 -0.051 0.000 0.801 259 E CB -0.110 29.550 29.700 -0.067 0.000 0.743 259 E HN 0.543 nan 8.360 nan 0.000 0.453 260 K N 0.074 120.383 120.400 -0.152 0.000 2.057 260 K HA -0.135 4.185 4.320 0.000 0.000 0.207 260 K C 2.182 178.522 176.600 -0.434 0.000 1.049 260 K CA 1.336 57.431 56.287 -0.319 0.000 0.931 260 K CB 0.146 32.410 32.500 -0.393 0.000 0.714 260 K HN -0.034 nan 8.250 nan 0.000 0.440 261 K N 0.420 120.680 120.400 -0.232 0.000 2.097 261 K HA -0.131 4.189 4.320 0.000 0.000 0.206 261 K C 1.999 178.611 176.600 0.020 0.000 1.049 261 K CA 0.853 57.091 56.287 -0.082 0.000 0.933 261 K CB -0.310 32.187 32.500 -0.005 0.000 0.717 261 K HN 0.107 nan 8.250 nan 0.000 0.442 262 L N 0.368 121.603 121.223 0.020 0.000 2.093 262 L HA -0.084 4.256 4.340 0.000 0.000 0.208 262 L C 2.225 179.163 176.870 0.113 0.000 1.085 262 L CA 1.230 56.106 54.840 0.061 0.000 0.755 262 L CB -0.958 41.129 42.059 0.047 0.000 0.904 262 L HN 0.057 nan 8.230 nan 0.000 0.435 263 F N -0.960 118.982 119.950 -0.013 0.000 2.102 263 F HA -0.299 4.228 4.527 -0.000 0.000 0.298 263 F C 2.388 178.348 175.800 0.266 0.000 1.105 263 F CA 1.544 59.590 58.000 0.076 0.000 1.239 263 F CB -0.516 38.476 39.000 -0.013 0.000 0.991 263 F HN 0.078 nan 8.300 nan 0.000 0.474 264 Y N 0.959 121.239 120.300 -0.033 0.000 2.128 264 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 264 Y C 3.156 179.020 175.900 -0.060 0.000 1.154 264 Y CA 1.182 59.193 58.100 -0.149 0.000 1.149 264 Y CB -1.792 36.648 38.460 -0.034 0.000 0.976 264 Y HN 0.298 nan 8.280 nan 0.000 0.505 265 S N -0.607 115.193 115.700 0.167 0.000 2.442 265 S HA -0.173 4.297 4.470 0.000 0.000 0.236 265 S C 1.966 176.610 174.600 0.073 0.000 1.007 265 S CA 1.523 59.786 58.200 0.105 0.000 0.965 265 S CB -1.118 62.131 63.200 0.081 0.000 0.773 265 S HN 0.620 nan 8.310 nan 0.000 0.504 266 T N -1.907 112.674 114.554 0.045 0.000 2.962 266 T HA 0.069 4.419 4.350 0.000 0.000 0.270 266 T C 1.174 175.841 174.700 -0.055 0.000 1.088 266 T CA 0.459 62.544 62.100 -0.025 0.000 1.127 266 T CB -0.847 67.965 68.868 -0.093 0.000 0.883 266 T HN 0.338 nan 8.240 nan 0.000 0.493 267 F N 1.705 121.555 119.950 -0.167 0.000 2.771 267 F HA 0.475 5.002 4.527 0.000 0.000 0.299 267 F C 2.246 178.008 175.800 -0.062 0.000 1.177 267 F CA -0.095 57.828 58.000 -0.128 0.000 1.450 267 F CB -0.269 38.634 39.000 -0.161 0.000 1.114 267 F HN 0.341 nan 8.300 nan 0.000 0.587 268 A N -0.864 122.006 122.820 0.083 0.000 2.387 268 A HA 0.208 4.528 4.320 0.000 0.000 0.234 268 A C 1.040 178.648 177.584 0.039 0.000 1.253 268 A CA 0.372 52.444 52.037 0.058 0.000 0.894 268 A CB -0.710 18.324 19.000 0.055 0.000 0.963 268 A HN 0.200 nan 8.150 nan 0.000 0.508 269 T N -4.034 110.528 114.554 0.014 0.000 2.952 269 T HA 0.410 4.760 4.350 0.000 0.000 0.286 269 T C 0.040 174.759 174.700 0.032 0.000 1.024 269 T CA -0.377 61.743 62.100 0.034 0.000 1.029 269 T CB 1.466 70.339 68.868 0.008 0.000 1.094 269 T HN 0.040 nan 8.240 nan 0.000 0.515 270 D N 0.240 120.698 120.400 0.096 0.000 2.183 270 D HA -0.036 4.604 4.640 0.000 0.000 0.205 270 D C 1.379 177.694 176.300 0.025 0.000 0.962 270 D CA 0.717 54.764 54.000 0.078 0.000 0.849 270 D CB -0.008 40.902 40.800 0.183 0.000 0.978 270 D HN 0.588 nan 8.370 nan 0.000 0.488 271 D N 0.840 121.256 120.400 0.027 0.000 2.221 271 D HA -0.150 4.490 4.640 0.000 0.000 0.204 271 D C 2.024 178.424 176.300 0.167 0.000 0.982 271 D CA 0.476 54.574 54.000 0.162 0.000 0.857 271 D CB 0.011 40.908 40.800 0.163 0.000 0.934 271 D HN 0.148 nan 8.370 nan 0.000 0.475 272 R N 1.446 121.943 120.500 -0.005 0.000 2.115 272 R HA -0.045 4.295 4.340 0.000 0.000 0.226 272 R C 2.022 178.254 176.300 -0.113 0.000 1.100 272 R CA 0.672 56.708 56.100 -0.107 0.000 0.980 272 R CB -0.144 29.980 30.300 -0.292 0.000 0.875 272 R HN 0.146 nan 8.270 nan 0.000 0.445 273 R N 0.532 120.983 120.500 -0.082 0.000 2.062 273 R HA -0.155 4.185 4.340 0.000 0.000 0.229 273 R C 2.105 178.395 176.300 -0.018 0.000 1.128 273 R CA 1.824 57.887 56.100 -0.061 0.000 0.960 273 R CB -0.232 30.048 30.300 -0.033 0.000 0.855 273 R HN 0.167 nan 8.270 nan 0.000 0.432 274 E N -0.047 120.152 120.200 -0.001 0.000 2.038 274 E HA -0.124 4.226 4.350 0.000 0.000 0.195 274 E C 1.809 178.387 176.600 -0.037 0.000 1.000 274 E CA 2.083 58.459 56.400 -0.041 0.000 0.803 274 E CB -0.785 28.860 29.700 -0.091 0.000 0.750 274 E HN 0.438 nan 8.360 nan 0.000 0.448 275 G N 0.538 109.399 108.800 0.101 0.000 2.459 275 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 275 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 275 G C 1.681 176.655 174.900 0.122 0.000 1.183 275 G CA 1.359 46.569 45.100 0.183 0.000 0.776 275 G HN 0.277 nan 8.290 nan 0.000 0.552 276 M N 0.741 120.390 119.600 0.081 0.000 2.229 276 M HA -0.026 4.454 4.480 0.000 0.000 0.264 276 M C 2.834 179.213 176.300 0.131 0.000 1.063 276 M CA 1.053 56.410 55.300 0.095 0.000 1.114 276 M CB -0.261 32.356 32.600 0.029 0.000 1.387 276 M HN 0.195 nan 8.290 nan 0.000 0.420 277 S N 0.797 116.537 115.700 0.066 0.000 2.371 277 S HA -0.014 4.456 4.470 0.000 0.000 0.224 277 S C 2.088 176.711 174.600 0.038 0.000 1.029 277 S CA 1.183 59.410 58.200 0.045 0.000 0.978 277 S CB -0.242 62.962 63.200 0.007 0.000 0.833 277 S HN 0.553 nan 8.310 nan 0.000 0.466 278 A N 0.658 123.492 122.820 0.022 0.000 2.024 278 A HA -0.087 4.233 4.320 0.000 0.000 0.220 278 A C 1.842 179.454 177.584 0.046 0.000 1.164 278 A CA 1.295 53.330 52.037 -0.003 0.000 0.643 278 A CB -0.707 18.259 19.000 -0.057 0.000 0.806 278 A HN 0.534 nan 8.150 nan 0.000 0.451 279 F N 1.043 120.985 119.950 -0.014 0.000 2.098 279 F HA -0.120 4.407 4.527 -0.000 0.000 0.294 279 F C 2.291 178.093 175.800 0.002 0.000 1.107 279 F CA 2.006 60.008 58.000 0.003 0.000 1.234 279 F CB -0.401 38.612 39.000 0.021 0.000 1.002 279 F HN 0.106 nan 8.300 nan 0.000 0.472 280 V N -1.521 118.358 119.914 -0.058 0.000 2.626 280 V HA -0.181 3.939 4.120 0.000 0.000 0.252 280 V C 1.582 177.577 176.094 -0.165 0.000 1.067 280 V CA 2.083 64.295 62.300 -0.148 0.000 1.081 280 V CB -1.135 30.708 31.823 0.033 0.000 0.686 280 V HN 0.424 nan 8.190 nan 0.000 0.468 281 E N 0.041 120.175 120.200 -0.110 0.000 2.494 281 E HA 0.125 4.475 4.350 0.000 0.000 0.193 281 E C 0.161 176.689 176.600 -0.120 0.000 1.074 281 E CA -0.223 56.122 56.400 -0.091 0.000 0.867 281 E CB -0.152 29.515 29.700 -0.056 0.000 0.924 281 E HN 0.650 nan 8.360 nan 0.000 0.502 282 K N 1.265 121.547 120.400 -0.196 0.000 3.311 282 K HA -0.252 4.068 4.320 0.000 0.000 0.270 282 K C -0.054 176.483 176.600 -0.105 0.000 0.927 282 K CA 0.537 56.708 56.287 -0.192 0.000 0.706 282 K CB -1.221 31.174 32.500 -0.175 0.000 1.418 282 K HN 0.142 nan 8.250 nan 0.000 0.459 283 R N 0.837 121.289 120.500 -0.080 0.000 2.799 283 R HA 0.343 4.683 4.340 0.000 0.000 0.270 283 R C -1.168 175.104 176.300 -0.046 0.000 1.010 283 R CA -1.046 55.020 56.100 -0.057 0.000 0.916 283 R CB 1.334 31.599 30.300 -0.058 0.000 1.228 283 R HN 0.106 nan 8.270 nan 0.000 0.469 284 K N 1.211 121.581 120.400 -0.050 0.000 2.295 284 K HA 0.373 4.693 4.320 0.000 0.000 0.270 284 K C -0.794 175.731 176.600 -0.125 0.000 1.011 284 K CA -0.039 56.211 56.287 -0.062 0.000 0.953 284 K CB 0.840 33.308 32.500 -0.052 0.000 0.956 284 K HN 0.626 nan 8.250 nan 0.000 0.477 285 A N 3.663 126.361 122.820 -0.203 0.000 2.303 285 A HA 0.321 4.641 4.320 0.000 0.000 0.317 285 A C -0.717 176.548 177.584 -0.531 0.000 1.149 285 A CA -0.797 50.984 52.037 -0.425 0.000 0.822 285 A CB 0.606 19.210 19.000 -0.660 0.000 1.131 285 A HN 0.862 nan 8.150 nan 0.000 0.493 286 N N 1.671 120.062 118.700 -0.514 0.000 2.626 286 N HA 0.333 5.073 4.740 0.000 0.000 0.242 286 N C -1.665 173.628 175.510 -0.362 0.000 1.005 286 N CA 0.016 52.856 53.050 -0.349 0.000 0.905 286 N CB 0.613 38.992 38.487 -0.179 0.000 1.128 286 N HN 0.476 nan 8.380 nan 0.000 0.512 287 F N 1.765 121.677 119.950 -0.062 0.000 2.467 287 F HA 0.227 4.754 4.527 -0.000 0.000 0.362 287 F C 1.913 177.641 175.800 -0.120 0.000 1.090 287 F CA -0.349 57.593 58.000 -0.096 0.000 1.202 287 F CB 0.947 39.903 39.000 -0.074 0.000 1.113 287 F HN 0.094 nan 8.300 nan 0.000 0.541 288 K N 1.153 121.531 120.400 -0.037 0.000 2.374 288 K HA 0.045 4.365 4.320 0.000 0.000 0.196 288 K C -0.438 176.080 176.600 -0.136 0.000 1.023 288 K CA 0.241 56.438 56.287 -0.149 0.000 1.103 288 K CB -0.180 32.105 32.500 -0.358 0.000 0.848 288 K HN 0.642 nan 8.250 nan 0.000 0.528 289 D N 1.110 121.456 120.400 -0.090 0.000 2.767 289 D HA -0.143 4.497 4.640 0.000 0.000 0.239 289 D C -0.368 175.956 176.300 0.040 0.000 1.103 289 D CA 1.370 55.356 54.000 -0.023 0.000 0.710 289 D CB -1.628 39.187 40.800 0.026 0.000 1.084 289 D HN 0.676 nan 8.370 nan 0.000 0.435 290 H N 0.000 119.092 119.070 0.036 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.062 56.048 0.022 0.000 1.023 290 H CB 0.000 29.775 29.762 0.022 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496