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 3c3a_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSNKLTLDKL DVKGKRVVMR VDFNVPMKNN QITNNQRIKA AVPSIKFCLD DATA SEQUENCE NGAKSVVLMS HLGRPDGVPM PDKYSLEPVA VELKSLLGKD VLFLKDCVGP DATA SEQUENCE EVEKACANPA AGSVILLENL RFHVEEEGKG KDASGNKVKA EPAKIEAFRA DATA SEQUENCE SLSKLGDVYV NDAFGTAHRA HSSMVGVNLP QKAGGFLMKK ELNYFAKALE DATA SEQUENCE SPERPFLAIL GGAKVADKIQ LINNMLDKVN EMIIGGGMAF TFLKVLNNME DATA SEQUENCE IGTSLFDEEG AKIVKDLMSK AEKNGVKITL PVDFVTADKF DENAKTGQAT DATA SEQUENCE VASGIPAGWM GLDCGPESSK KYAEAVTRAK QIVWNGPVGV FEWEAFARGT DATA SEQUENCE KALMDEVVKA TSRGCITIIG GXXXXXXXXX WNTEDKVSHV STGGGASLEL DATA SEQUENCE LEGKVLPGVD ALSNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.890 176.870 0.033 0.000 1.165 2 L CA 0.000 54.858 54.840 0.030 0.000 0.813 2 L CB 0.000 42.086 42.059 0.045 0.000 0.961 3 S N 1.358 117.072 115.700 0.023 0.000 2.751 3 S HA 0.083 4.495 4.470 -0.096 0.000 0.247 3 S C 1.180 175.791 174.600 0.018 0.000 1.103 3 S CA -0.302 57.913 58.200 0.025 0.000 1.090 3 S CB 0.014 63.229 63.200 0.025 0.000 0.928 3 S HN 0.464 nan 8.310 nan 0.000 0.502 4 N N 1.988 120.697 118.700 0.015 0.000 2.826 4 N HA -0.184 4.499 4.740 -0.096 0.000 0.207 4 N C 0.146 175.667 175.510 0.019 0.000 1.285 4 N CA 0.932 53.990 53.050 0.014 0.000 0.984 4 N CB -0.230 38.266 38.487 0.014 0.000 1.052 4 N HN 0.481 nan 8.380 nan 0.000 0.451 5 K N -0.293 120.121 120.400 0.023 0.000 2.280 5 K HA 0.358 4.620 4.320 -0.096 0.000 0.234 5 K C 0.011 176.628 176.600 0.028 0.000 1.028 5 K CA -1.123 55.181 56.287 0.028 0.000 0.882 5 K CB 1.645 34.166 32.500 0.035 0.000 1.194 5 K HN -0.048 nan 8.250 nan 0.000 0.458 6 L N 2.426 123.668 121.223 0.031 0.000 2.499 6 L HA 0.045 4.327 4.340 -0.096 0.000 0.273 6 L C -0.140 176.745 176.870 0.024 0.000 1.195 6 L CA 0.887 55.745 54.840 0.030 0.000 0.882 6 L CB 0.334 42.415 42.059 0.036 0.000 1.133 6 L HN 0.806 nan 8.230 nan 0.000 0.483 7 T N 1.386 115.951 114.554 0.019 0.000 2.906 7 T HA 0.236 4.528 4.350 -0.096 0.000 0.295 7 T C 0.653 175.341 174.700 -0.021 0.000 1.075 7 T CA -0.902 61.201 62.100 0.005 0.000 1.005 7 T CB 1.825 70.713 68.868 0.034 0.000 1.136 7 T HN 0.465 nan 8.240 nan 0.000 0.498 8 L N 1.479 122.632 121.223 -0.117 0.000 2.079 8 L HA -0.086 4.196 4.340 -0.096 0.000 0.210 8 L C 2.192 178.964 176.870 -0.163 0.000 1.081 8 L CA 2.392 57.081 54.840 -0.251 0.000 0.752 8 L CB -0.923 40.717 42.059 -0.698 0.000 0.896 8 L HN 0.908 nan 8.230 nan 0.000 0.433 9 D N -0.764 119.626 120.400 -0.016 0.000 2.351 9 D HA -0.246 4.337 4.640 -0.096 0.000 0.216 9 D C 1.257 177.651 176.300 0.157 0.000 0.968 9 D CA 1.169 55.225 54.000 0.095 0.000 0.899 9 D CB -0.259 40.609 40.800 0.113 0.000 0.907 9 D HN 0.439 nan 8.370 nan 0.000 0.514 10 K N -0.519 119.943 120.400 0.102 0.000 2.440 10 K HA 0.241 4.503 4.320 -0.096 0.000 0.206 10 K C -0.250 176.407 176.600 0.095 0.000 1.025 10 K CA -0.489 55.854 56.287 0.093 0.000 1.135 10 K CB 0.813 33.348 32.500 0.058 0.000 0.856 10 K HN -0.002 nan 8.250 nan 0.000 0.502 11 L N 1.571 122.871 121.223 0.128 0.000 2.305 11 L HA 0.297 4.579 4.340 -0.096 0.000 0.284 11 L C -1.146 175.808 176.870 0.139 0.000 1.013 11 L CA -0.665 54.241 54.840 0.109 0.000 0.819 11 L CB 1.288 43.395 42.059 0.080 0.000 1.227 11 L HN -0.060 nan 8.230 nan 0.000 0.417 12 D N 2.767 123.220 120.400 0.087 0.000 2.336 12 D HA 0.229 4.811 4.640 -0.096 0.000 0.249 12 D C 0.865 177.193 176.300 0.048 0.000 1.213 12 D CA 0.138 54.175 54.000 0.063 0.000 0.870 12 D CB 1.021 41.844 40.800 0.039 0.000 1.076 12 D HN 0.390 nan 8.370 nan 0.000 0.483 13 V N 1.697 121.634 119.914 0.038 0.000 3.578 13 V HA 0.232 4.295 4.120 -0.096 0.000 0.290 13 V C 0.923 177.014 176.094 -0.005 0.000 1.376 13 V CA -0.481 61.833 62.300 0.023 0.000 1.083 13 V CB -0.611 31.236 31.823 0.040 0.000 0.911 13 V HN 0.377 nan 8.190 nan 0.000 0.433 14 K N 2.104 122.494 120.400 -0.017 0.000 2.402 14 K HA 0.262 4.524 4.320 -0.096 0.000 0.279 14 K C 1.318 177.910 176.600 -0.013 0.000 1.082 14 K CA 1.067 57.339 56.287 -0.025 0.000 1.080 14 K CB -0.323 32.161 32.500 -0.026 0.000 0.899 14 K HN 0.864 nan 8.250 nan 0.000 0.469 15 G N 3.419 112.211 108.800 -0.014 0.000 2.166 15 G HA2 -0.249 3.653 3.960 -0.096 0.000 0.260 15 G HA3 -0.249 3.653 3.960 -0.096 0.000 0.260 15 G C -0.208 174.689 174.900 -0.004 0.000 0.986 15 G CA 0.233 45.328 45.100 -0.009 0.000 0.683 15 G HN 0.551 nan 8.290 nan 0.000 0.527 16 K N 0.266 120.664 120.400 -0.002 0.000 2.110 16 K HA 0.427 4.690 4.320 -0.096 0.000 0.263 16 K C 0.761 177.362 176.600 0.001 0.000 0.975 16 K CA -0.735 55.553 56.287 0.003 0.000 0.895 16 K CB 1.096 33.601 32.500 0.009 0.000 1.060 16 K HN 0.332 nan 8.250 nan 0.000 0.448 17 R N 0.818 121.319 120.500 0.002 0.000 2.389 17 R HA 0.245 4.527 4.340 -0.096 0.000 0.295 17 R C -0.292 176.011 176.300 0.004 0.000 1.075 17 R CA -0.404 55.696 56.100 0.000 0.000 1.005 17 R CB 0.577 30.875 30.300 -0.003 0.000 0.987 17 R HN 0.172 nan 8.270 nan 0.000 0.452 18 V N 4.768 124.681 119.914 -0.001 0.000 2.378 18 V HA 0.186 4.248 4.120 -0.096 0.000 0.288 18 V C -0.130 175.953 176.094 -0.018 0.000 1.016 18 V CA -0.863 61.433 62.300 -0.007 0.000 0.840 18 V CB 1.730 33.543 31.823 -0.017 0.000 0.994 18 V HN 0.528 nan 8.190 nan 0.000 0.431 19 V N 3.773 123.687 119.914 -0.001 0.000 2.432 19 V HA 0.567 4.630 4.120 -0.096 0.000 0.271 19 V C -0.088 175.946 176.094 -0.099 0.000 1.046 19 V CA -0.395 61.901 62.300 -0.007 0.000 0.945 19 V CB 1.088 32.956 31.823 0.077 0.000 0.992 19 V HN 0.900 nan 8.190 nan 0.000 0.471 20 M N 5.046 124.559 119.600 -0.144 0.000 2.134 20 M HA 0.510 4.932 4.480 -0.096 0.000 0.310 20 M C -0.404 175.757 176.300 -0.232 0.000 0.966 20 M CA -0.714 54.434 55.300 -0.253 0.000 0.922 20 M CB 1.394 33.874 32.600 -0.200 0.000 1.537 20 M HN 0.673 nan 8.290 nan 0.000 0.424 21 R N 3.960 124.295 120.500 -0.275 0.000 2.316 21 R HA 0.435 4.717 4.340 -0.096 0.000 0.314 21 R C -1.058 175.117 176.300 -0.209 0.000 1.069 21 R CA 0.070 56.069 56.100 -0.168 0.000 0.959 21 R CB 0.072 30.348 30.300 -0.041 0.000 0.987 21 R HN 0.645 nan 8.270 nan 0.000 0.446 22 V N -0.113 119.627 119.914 -0.290 0.000 3.113 22 V HA 0.515 4.577 4.120 -0.096 0.000 0.316 22 V C -0.318 175.602 176.094 -0.290 0.000 1.125 22 V CA -1.107 60.962 62.300 -0.385 0.000 1.026 22 V CB 2.384 33.695 31.823 -0.854 0.000 1.080 22 V HN 0.529 nan 8.190 nan 0.000 0.444 23 D N 0.689 121.008 120.400 -0.135 0.000 2.460 23 D HA 0.405 4.987 4.640 -0.096 0.000 0.232 23 D C -0.584 175.834 176.300 0.197 0.000 1.079 23 D CA -0.324 53.676 54.000 -0.001 0.000 0.864 23 D CB 0.782 41.630 40.800 0.080 0.000 1.048 23 D HN 0.627 nan 8.370 nan 0.000 0.523 24 F N 2.281 122.175 119.950 -0.093 0.000 2.772 24 F HA 0.125 4.593 4.527 -0.098 0.000 0.302 24 F C 1.128 176.860 175.800 -0.113 0.000 1.136 24 F CA -0.746 57.213 58.000 -0.070 0.000 1.322 24 F CB 0.473 39.453 39.000 -0.034 0.000 0.967 24 F HN 0.156 nan 8.300 nan 0.000 0.513 25 N N 2.437 121.127 118.700 -0.017 0.000 3.050 25 N HA 0.085 4.767 4.740 -0.096 0.000 0.289 25 N C -0.440 175.069 175.510 -0.002 0.000 1.209 25 N CA 0.010 52.996 53.050 -0.106 0.000 1.154 25 N CB -0.013 38.280 38.487 -0.324 0.000 1.444 25 N HN 0.100 nan 8.380 nan 0.000 0.529 26 V N 0.554 120.476 119.914 0.014 0.000 2.743 26 V HA 0.713 4.775 4.120 -0.096 0.000 0.301 26 V C -2.116 173.984 176.094 0.011 0.000 1.057 26 V CA -2.218 60.084 62.300 0.004 0.000 1.006 26 V CB 0.813 32.619 31.823 -0.028 0.000 1.024 26 V HN 0.268 nan 8.190 nan 0.000 0.473 27 P HA 0.450 nan 4.420 nan 0.000 0.268 27 P C -0.702 176.594 177.300 -0.006 0.000 1.205 27 P CA 0.006 63.104 63.100 -0.002 0.000 0.771 27 P CB 0.479 32.162 31.700 -0.030 0.000 0.858 28 M N 2.172 121.775 119.600 0.005 0.000 2.531 28 M HA 0.469 4.891 4.480 -0.096 0.000 0.286 28 M C -1.075 175.221 176.300 -0.007 0.000 1.232 28 M CA -0.474 54.824 55.300 -0.002 0.000 0.877 28 M CB 2.669 35.275 32.600 0.010 0.000 1.726 28 M HN 0.087 nan 8.290 nan 0.000 0.463 29 K N 2.462 122.853 120.400 -0.015 0.000 2.588 29 K HA 0.331 4.593 4.320 -0.096 0.000 0.250 29 K C -1.171 175.418 176.600 -0.019 0.000 0.972 29 K CA -0.369 55.910 56.287 -0.014 0.000 0.821 29 K CB 1.000 33.495 32.500 -0.009 0.000 1.249 29 K HN 0.891 nan 8.250 nan 0.000 0.442 30 N N 4.208 122.895 118.700 -0.022 0.000 2.688 30 N HA -0.230 4.452 4.740 -0.096 0.000 0.258 30 N C -0.973 174.519 175.510 -0.029 0.000 1.016 30 N CA 0.903 53.938 53.050 -0.026 0.000 0.747 30 N CB -0.908 37.567 38.487 -0.020 0.000 0.895 30 N HN 0.923 nan 8.380 nan 0.000 0.543 31 N N -0.359 118.320 118.700 -0.034 0.000 2.702 31 N HA -0.256 4.427 4.740 -0.096 0.000 0.255 31 N C -0.387 175.101 175.510 -0.037 0.000 0.983 31 N CA 1.051 54.080 53.050 -0.035 0.000 0.768 31 N CB -0.345 38.121 38.487 -0.035 0.000 0.918 31 N HN 0.677 nan 8.380 nan 0.000 0.540 32 Q N 0.458 120.239 119.800 -0.032 0.000 2.290 32 Q HA 0.413 4.695 4.340 -0.096 0.000 0.269 32 Q C -0.354 175.626 176.000 -0.034 0.000 1.016 32 Q CA -0.639 55.144 55.803 -0.034 0.000 0.754 32 Q CB 1.260 29.982 28.738 -0.026 0.000 1.247 32 Q HN 0.255 nan 8.270 nan 0.000 0.451 33 I N 2.967 123.511 120.570 -0.043 0.000 2.587 33 I HA -0.054 4.058 4.170 -0.096 0.000 0.284 33 I C 1.525 177.617 176.117 -0.040 0.000 1.134 33 I CA 0.570 61.843 61.300 -0.045 0.000 1.410 33 I CB 0.900 38.861 38.000 -0.064 0.000 1.392 33 I HN 0.747 nan 8.210 nan 0.000 0.545 34 T N 0.902 115.434 114.554 -0.038 0.000 3.044 34 T HA 0.114 4.406 4.350 -0.096 0.000 0.250 34 T C 0.524 175.196 174.700 -0.048 0.000 1.081 34 T CA -0.104 61.972 62.100 -0.039 0.000 1.040 34 T CB -0.042 68.802 68.868 -0.040 0.000 0.962 34 T HN 0.498 nan 8.240 nan 0.000 0.506 35 N N 1.954 120.624 118.700 -0.050 0.000 2.549 35 N HA 0.242 4.924 4.740 -0.096 0.000 0.290 35 N C -0.625 174.853 175.510 -0.053 0.000 1.122 35 N CA -0.531 52.488 53.050 -0.052 0.000 0.885 35 N CB 1.324 39.774 38.487 -0.062 0.000 1.455 35 N HN 0.182 nan 8.380 nan 0.000 0.521 36 N N 2.581 121.246 118.700 -0.058 0.000 2.313 36 N HA -0.019 4.664 4.740 -0.096 0.000 0.207 36 N C 0.875 176.346 175.510 -0.064 0.000 1.141 36 N CA 0.103 53.106 53.050 -0.079 0.000 0.830 36 N CB 0.235 38.670 38.487 -0.088 0.000 1.008 36 N HN 0.637 nan 8.380 nan 0.000 0.481 37 Q N 1.192 120.969 119.800 -0.039 0.000 2.050 37 Q HA -0.048 4.234 4.340 -0.096 0.000 0.202 37 Q C 1.322 177.328 176.000 0.010 0.000 0.980 37 Q CA 1.199 56.991 55.803 -0.019 0.000 0.840 37 Q CB 0.066 28.789 28.738 -0.025 0.000 0.898 37 Q HN 0.430 nan 8.270 nan 0.000 0.424 38 R N -0.133 120.383 120.500 0.026 0.000 2.193 38 R HA -0.088 4.194 4.340 -0.096 0.000 0.229 38 R C 2.165 178.549 176.300 0.140 0.000 1.110 38 R CA 0.956 57.116 56.100 0.100 0.000 0.988 38 R CB -0.189 30.185 30.300 0.123 0.000 0.871 38 R HN 0.403 nan 8.270 nan 0.000 0.458 39 I N 0.389 120.933 120.570 -0.043 0.000 2.494 39 I HA -0.144 3.969 4.170 -0.096 0.000 0.250 39 I C 2.230 178.306 176.117 -0.068 0.000 1.112 39 I CA 0.786 61.926 61.300 -0.266 0.000 1.438 39 I CB -0.206 37.475 38.000 -0.532 0.000 1.111 39 I HN 0.008 nan 8.210 nan 0.000 0.431 40 K N 1.387 121.764 120.400 -0.038 0.000 2.063 40 K HA -0.158 4.105 4.320 -0.096 0.000 0.208 40 K C 2.269 178.909 176.600 0.066 0.000 1.048 40 K CA 1.591 57.883 56.287 0.009 0.000 0.928 40 K CB -0.280 32.221 32.500 0.003 0.000 0.713 40 K HN 0.290 nan 8.250 nan 0.000 0.442 41 A N 1.311 124.182 122.820 0.085 0.000 1.986 41 A HA -0.183 4.080 4.320 -0.096 0.000 0.220 41 A C 2.223 179.901 177.584 0.157 0.000 1.171 41 A CA 2.045 54.154 52.037 0.121 0.000 0.640 41 A CB -0.512 18.566 19.000 0.130 0.000 0.811 41 A HN 0.382 nan 8.150 nan 0.000 0.451 42 A N -1.022 121.921 122.820 0.205 0.000 2.123 42 A HA 0.271 4.534 4.320 -0.096 0.000 0.214 42 A C 2.013 179.701 177.584 0.173 0.000 1.152 42 A CA 0.954 53.120 52.037 0.215 0.000 0.728 42 A CB -0.487 18.723 19.000 0.351 0.000 0.814 42 A HN 0.304 nan 8.150 nan 0.000 0.464 43 V N 0.994 121.000 119.914 0.153 0.000 2.324 43 V HA -0.195 3.867 4.120 -0.096 0.000 0.250 43 V C -0.164 176.016 176.094 0.143 0.000 1.060 43 V CA 2.671 65.048 62.300 0.128 0.000 1.042 43 V CB -1.387 30.491 31.823 0.090 0.000 0.650 43 V HN 0.408 nan 8.190 nan 0.000 0.450 44 P HA -0.083 nan 4.420 nan 0.000 0.216 44 P C 2.009 179.479 177.300 0.282 0.000 1.153 44 P CA 1.631 64.878 63.100 0.245 0.000 0.848 44 P CB -0.084 31.779 31.700 0.273 0.000 0.787 45 S N -0.486 115.289 115.700 0.126 0.000 2.348 45 S HA -0.141 4.272 4.470 -0.096 0.000 0.221 45 S C 1.902 176.496 174.600 -0.009 0.000 1.033 45 S CA 1.171 59.272 58.200 -0.165 0.000 1.010 45 S CB -1.211 61.829 63.200 -0.267 0.000 0.891 45 S HN 0.094 nan 8.310 nan 0.000 0.442 46 I N 1.430 122.029 120.570 0.049 0.000 2.113 46 I HA -0.305 3.808 4.170 -0.096 0.000 0.242 46 I C 2.534 178.712 176.117 0.102 0.000 1.064 46 I CA 1.458 62.801 61.300 0.073 0.000 1.320 46 I CB -0.352 37.707 38.000 0.098 0.000 1.028 46 I HN 0.233 nan 8.210 nan 0.000 0.406 47 K N 0.155 120.636 120.400 0.134 0.000 2.026 47 K HA -0.213 4.049 4.320 -0.096 0.000 0.208 47 K C 2.175 178.873 176.600 0.162 0.000 1.048 47 K CA 1.744 58.112 56.287 0.134 0.000 0.929 47 K CB -0.386 32.197 32.500 0.138 0.000 0.713 47 K HN 0.152 nan 8.250 nan 0.000 0.439 48 F N 1.588 121.590 119.950 0.086 0.000 2.115 48 F HA -0.374 4.096 4.527 -0.095 0.000 0.300 48 F C 2.154 177.972 175.800 0.029 0.000 1.092 48 F CA 1.462 59.522 58.000 0.100 0.000 1.245 48 F CB -0.341 38.767 39.000 0.180 0.000 0.995 48 F HN 0.060 nan 8.300 nan 0.000 0.481 49 C N 0.309 119.724 119.300 0.193 0.000 2.453 49 C HA -0.104 4.298 4.460 -0.096 0.000 0.277 49 C C 2.761 177.733 174.990 -0.030 0.000 1.262 49 C CA 0.993 60.049 59.018 0.063 0.000 1.718 49 C CB -1.317 26.467 27.740 0.073 0.000 2.031 49 C HN 0.512 nan 8.230 nan 0.000 0.480 50 L N 0.757 121.980 121.223 -0.000 0.000 2.027 50 L HA -0.132 4.151 4.340 -0.096 0.000 0.206 50 L C 2.314 179.158 176.870 -0.044 0.000 1.074 50 L CA 1.489 56.322 54.840 -0.012 0.000 0.745 50 L CB -0.869 41.199 42.059 0.015 0.000 0.898 50 L HN 0.271 nan 8.230 nan 0.000 0.433 51 D N 0.145 120.512 120.400 -0.054 0.000 2.149 51 D HA -0.176 4.407 4.640 -0.096 0.000 0.198 51 D C 1.543 177.754 176.300 -0.148 0.000 0.990 51 D CA 1.146 55.097 54.000 -0.081 0.000 0.839 51 D CB -0.361 40.402 40.800 -0.062 0.000 0.948 51 D HN 0.340 nan 8.370 nan 0.000 0.460 52 N N -0.001 118.547 118.700 -0.254 0.000 2.434 52 N HA 0.080 4.762 4.740 -0.096 0.000 0.196 52 N C 0.790 176.209 175.510 -0.153 0.000 1.183 52 N CA 0.544 53.423 53.050 -0.284 0.000 0.849 52 N CB 0.835 38.990 38.487 -0.553 0.000 0.992 52 N HN 0.166 nan 8.380 nan 0.000 0.460 53 G N 0.849 109.589 108.800 -0.100 0.000 2.182 53 G HA2 -0.277 3.625 3.960 -0.096 0.000 0.248 53 G HA3 -0.277 3.625 3.960 -0.096 0.000 0.248 53 G C 0.248 175.122 174.900 -0.042 0.000 1.042 53 G CA 0.135 45.200 45.100 -0.058 0.000 0.775 53 G HN 0.520 nan 8.290 nan 0.000 0.501 54 A N -0.315 122.480 122.820 -0.041 0.000 2.498 54 A HA 0.582 4.845 4.320 -0.096 0.000 0.239 54 A C 1.438 179.015 177.584 -0.012 0.000 1.068 54 A CA 1.295 53.320 52.037 -0.020 0.000 0.766 54 A CB 0.391 19.385 19.000 -0.010 0.000 1.003 54 A HN 0.690 nan 8.150 nan 0.000 0.497 55 K N 0.804 121.200 120.400 -0.007 0.000 2.103 55 K HA -0.046 4.216 4.320 -0.096 0.000 0.204 55 K C 0.563 177.162 176.600 -0.001 0.000 1.052 55 K CA 1.554 57.838 56.287 -0.005 0.000 0.945 55 K CB -0.090 32.408 32.500 -0.004 0.000 0.722 55 K HN 0.927 nan 8.250 nan 0.000 0.443 56 S N -1.357 114.343 115.700 -0.000 0.000 2.596 56 S HA 0.491 4.903 4.470 -0.096 0.000 0.270 56 S C -1.194 173.408 174.600 0.003 0.000 1.155 56 S CA -1.094 57.108 58.200 0.003 0.000 0.827 56 S CB 2.325 65.526 63.200 0.001 0.000 1.130 56 S HN -0.137 nan 8.310 nan 0.000 0.467 57 V N 1.709 121.627 119.914 0.007 0.000 2.524 57 V HA 0.520 4.583 4.120 -0.096 0.000 0.297 57 V C -0.893 175.204 176.094 0.004 0.000 1.035 57 V CA -0.598 61.704 62.300 0.003 0.000 0.867 57 V CB 1.543 33.374 31.823 0.014 0.000 1.004 57 V HN 0.852 nan 8.190 nan 0.000 0.426 58 V N 6.582 126.489 119.914 -0.013 0.000 2.370 58 V HA 0.507 4.570 4.120 -0.096 0.000 0.283 58 V C -0.140 175.932 176.094 -0.038 0.000 1.023 58 V CA -0.455 61.834 62.300 -0.018 0.000 0.857 58 V CB 1.459 33.266 31.823 -0.028 0.000 0.985 58 V HN 0.645 nan 8.190 nan 0.000 0.443 59 L N 6.449 127.655 121.223 -0.029 0.000 2.309 59 L HA 0.758 5.040 4.340 -0.096 0.000 0.282 59 L C -0.137 176.679 176.870 -0.090 0.000 1.036 59 L CA -0.457 54.330 54.840 -0.088 0.000 0.806 59 L CB 1.527 43.545 42.059 -0.068 0.000 1.220 59 L HN 0.705 nan 8.230 nan 0.000 0.429 60 M N 1.582 121.096 119.600 -0.144 0.000 2.326 60 M HA 0.775 5.197 4.480 -0.096 0.000 0.292 60 M C -0.812 175.417 176.300 -0.119 0.000 1.081 60 M CA -0.370 54.877 55.300 -0.089 0.000 0.919 60 M CB 2.221 34.796 32.600 -0.042 0.000 1.634 60 M HN 0.449 nan 8.290 nan 0.000 0.451 61 S N 0.707 116.368 115.700 -0.064 0.000 2.607 61 S HA 0.624 5.036 4.470 -0.096 0.000 0.273 61 S C -1.260 173.370 174.600 0.051 0.000 1.148 61 S CA -0.767 57.408 58.200 -0.041 0.000 0.833 61 S CB 1.438 64.556 63.200 -0.136 0.000 1.130 61 S HN 0.988 nan 8.310 nan 0.000 0.470 62 H N 1.514 120.591 119.070 0.012 0.000 2.499 62 H HA 0.788 5.285 4.556 -0.098 0.000 0.352 62 H C -1.224 174.119 175.328 0.024 0.000 1.237 62 H CA -0.800 55.247 56.048 -0.002 0.000 1.343 62 H CB 1.050 30.815 29.762 0.006 0.000 1.578 62 H HN 0.445 nan 8.280 nan 0.000 0.577 63 L N 1.089 122.310 121.223 -0.004 0.000 2.482 63 L HA 0.451 4.734 4.340 -0.096 0.000 0.269 63 L C 0.428 177.339 176.870 0.068 0.000 0.967 63 L CA 1.126 55.971 54.840 0.009 0.000 0.851 63 L CB 1.109 43.223 42.059 0.093 0.000 1.242 63 L HN 1.270 nan 8.230 nan 0.000 0.404 64 G N 4.382 113.236 108.800 0.090 0.000 2.598 64 G HA2 -0.210 3.692 3.960 -0.096 0.000 0.244 64 G HA3 -0.210 3.692 3.960 -0.096 0.000 0.244 64 G C -0.353 174.438 174.900 -0.182 0.000 1.302 64 G CA -0.056 45.008 45.100 -0.061 0.000 0.903 64 G HN 0.717 nan 8.290 nan 0.000 0.575 65 R N 0.846 121.093 120.500 -0.421 0.000 2.724 65 R HA 0.313 4.595 4.340 -0.096 0.000 0.284 65 R C -1.974 174.105 176.300 -0.369 0.000 1.481 65 R CA -1.113 54.817 56.100 -0.284 0.000 1.652 65 R CB 1.881 32.108 30.300 -0.121 0.000 1.175 65 R HN 0.386 nan 8.270 nan 0.000 0.613 66 P HA -0.001 nan 4.420 nan 0.000 0.245 66 P C -0.555 176.720 177.300 -0.041 0.000 1.212 66 P CA 0.322 63.331 63.100 -0.152 0.000 0.774 66 P CB 0.294 32.056 31.700 0.105 0.000 0.999 67 D N -0.923 119.433 120.400 -0.072 0.000 2.870 67 D HA -0.146 4.436 4.640 -0.096 0.000 0.228 67 D C 1.171 177.434 176.300 -0.062 0.000 1.147 67 D CA 1.681 55.639 54.000 -0.070 0.000 0.757 67 D CB -1.879 38.889 40.800 -0.052 0.000 1.091 67 D HN 0.412 nan 8.370 nan 0.000 0.429 68 G N -2.339 106.435 108.800 -0.044 0.000 2.157 68 G HA2 -0.245 3.658 3.960 -0.096 0.000 0.239 68 G HA3 -0.245 3.658 3.960 -0.096 0.000 0.239 68 G C 0.249 175.114 174.900 -0.059 0.000 0.982 68 G CA 0.194 45.262 45.100 -0.054 0.000 0.650 68 G HN 0.654 nan 8.290 nan 0.000 0.527 69 V N 1.400 121.278 119.914 -0.061 0.000 2.459 69 V HA 0.576 4.639 4.120 -0.096 0.000 0.295 69 V C -2.072 173.860 176.094 -0.269 0.000 1.029 69 V CA -2.005 60.219 62.300 -0.128 0.000 0.874 69 V CB 2.025 33.788 31.823 -0.101 0.000 0.985 69 V HN 0.097 nan 8.190 nan 0.000 0.438 70 P HA 0.359 nan 4.420 nan 0.000 0.276 70 P C -0.559 176.179 177.300 -0.936 0.000 1.253 70 P CA 0.041 62.571 63.100 -0.951 0.000 0.766 70 P CB 0.294 31.688 31.700 -0.511 0.000 0.845 71 M N 5.836 124.576 119.600 -1.432 0.000 2.746 71 M HA 0.225 4.647 4.480 -0.096 0.000 0.209 71 M C -1.704 174.466 176.300 -0.216 0.000 1.077 71 M CA -1.702 53.287 55.300 -0.517 0.000 0.695 71 M CB 1.943 34.519 32.600 -0.039 0.000 1.416 71 M HN 0.155 nan 8.290 nan 0.000 0.459 72 P HA -0.177 nan 4.420 nan 0.000 0.219 72 P C 0.203 177.586 177.300 0.139 0.000 1.146 72 P CA 1.604 64.838 63.100 0.223 0.000 0.808 72 P CB -0.094 31.706 31.700 0.167 0.000 0.779 73 D N -0.344 120.076 120.400 0.034 0.000 2.264 73 D HA -0.123 4.459 4.640 -0.096 0.000 0.208 73 D C 1.931 178.206 176.300 -0.042 0.000 0.966 73 D CA 1.033 55.031 54.000 -0.003 0.000 0.864 73 D CB -0.341 40.440 40.800 -0.031 0.000 0.933 73 D HN 0.261 nan 8.370 nan 0.000 0.499 74 K N -1.456 118.901 120.400 -0.072 0.000 2.504 74 K HA 0.162 4.425 4.320 -0.096 0.000 0.203 74 K C -0.119 176.286 176.600 -0.326 0.000 1.350 74 K CA -0.081 56.035 56.287 -0.285 0.000 0.953 74 K CB 0.645 32.860 32.500 -0.476 0.000 1.243 74 K HN 0.093 nan 8.250 nan 0.000 0.534 75 Y N 0.563 121.001 120.300 0.229 0.000 2.629 75 Y HA 0.342 4.833 4.550 -0.097 0.000 0.282 75 Y C -0.401 175.689 175.900 0.317 0.000 0.994 75 Y CA -0.778 57.492 58.100 0.283 0.000 1.126 75 Y CB 1.550 40.231 38.460 0.369 0.000 1.187 75 Y HN -0.121 nan 8.280 nan 0.000 0.600 76 S N 0.514 116.425 115.700 0.353 0.000 2.525 76 S HA 0.322 4.734 4.470 -0.096 0.000 0.278 76 S C 0.858 175.534 174.600 0.127 0.000 1.234 76 S CA -0.488 57.877 58.200 0.275 0.000 1.058 76 S CB 0.714 64.075 63.200 0.268 0.000 0.983 76 S HN 0.610 nan 8.310 nan 0.000 0.495 77 L N 4.010 125.323 121.223 0.149 0.000 2.610 77 L HA 0.080 4.362 4.340 -0.096 0.000 0.232 77 L C 2.317 179.026 176.870 -0.267 0.000 1.149 77 L CA 0.383 55.274 54.840 0.085 0.000 0.872 77 L CB -0.316 41.909 42.059 0.277 0.000 0.992 77 L HN 0.801 nan 8.230 nan 0.000 0.447 78 E N 1.053 120.875 120.200 -0.630 0.000 2.058 78 E HA -0.225 4.067 4.350 -0.096 0.000 0.194 78 E C -0.542 175.740 176.600 -0.531 0.000 0.997 78 E CA 1.339 57.042 56.400 -1.161 0.000 0.801 78 E CB -0.463 28.732 29.700 -0.842 0.000 0.746 78 E HN 0.309 nan 8.360 nan 0.000 0.450 79 P HA -0.190 nan 4.420 nan 0.000 0.216 79 P C 1.433 178.632 177.300 -0.169 0.000 1.154 79 P CA 1.219 64.214 63.100 -0.175 0.000 0.865 79 P CB -0.001 31.632 31.700 -0.111 0.000 0.789 80 V N -0.116 119.699 119.914 -0.167 0.000 2.407 80 V HA -0.237 3.825 4.120 -0.096 0.000 0.248 80 V C 2.455 178.463 176.094 -0.144 0.000 1.055 80 V CA 2.090 64.292 62.300 -0.163 0.000 1.049 80 V CB -1.754 30.007 31.823 -0.103 0.000 0.662 80 V HN 0.117 nan 8.190 nan 0.000 0.455 81 A N -0.324 122.415 122.820 -0.134 0.000 1.969 81 A HA -0.119 4.143 4.320 -0.096 0.000 0.218 81 A C 2.348 179.894 177.584 -0.063 0.000 1.169 81 A CA 1.891 53.898 52.037 -0.049 0.000 0.635 81 A CB -0.463 18.510 19.000 -0.045 0.000 0.810 81 A HN 0.361 nan 8.150 nan 0.000 0.445 82 V N -0.385 119.464 119.914 -0.110 0.000 2.488 82 V HA -0.156 3.907 4.120 -0.096 0.000 0.246 82 V C 2.491 178.542 176.094 -0.072 0.000 1.046 82 V CA 2.118 64.371 62.300 -0.079 0.000 1.053 82 V CB -0.453 31.317 31.823 -0.090 0.000 0.679 82 V HN 0.715 nan 8.190 nan 0.000 0.458 83 E N 0.444 120.585 120.200 -0.098 0.000 2.072 83 E HA -0.222 4.071 4.350 -0.096 0.000 0.191 83 E C 1.973 178.511 176.600 -0.104 0.000 0.985 83 E CA 1.252 57.589 56.400 -0.104 0.000 0.801 83 E CB -0.327 29.290 29.700 -0.139 0.000 0.750 83 E HN 0.384 nan 8.360 nan 0.000 0.452 84 L N 1.315 122.467 121.223 -0.118 0.000 2.017 84 L HA -0.142 4.141 4.340 -0.096 0.000 0.208 84 L C 2.294 179.146 176.870 -0.030 0.000 1.073 84 L CA 2.283 57.069 54.840 -0.091 0.000 0.745 84 L CB -0.646 41.378 42.059 -0.058 0.000 0.894 84 L HN 0.150 nan 8.230 nan 0.000 0.432 85 K N -1.236 119.155 120.400 -0.016 0.000 2.103 85 K HA -0.168 4.094 4.320 -0.096 0.000 0.207 85 K C 1.974 178.571 176.600 -0.005 0.000 1.048 85 K CA 1.798 58.086 56.287 0.001 0.000 0.930 85 K CB -0.167 32.336 32.500 0.005 0.000 0.716 85 K HN 0.357 nan 8.250 nan 0.000 0.444 86 S N 0.982 116.671 115.700 -0.018 0.000 2.368 86 S HA -0.034 4.379 4.470 -0.096 0.000 0.224 86 S C 1.739 176.332 174.600 -0.011 0.000 1.029 86 S CA 1.187 59.377 58.200 -0.016 0.000 0.988 86 S CB -0.147 63.038 63.200 -0.025 0.000 0.838 86 S HN 0.286 nan 8.310 nan 0.000 0.462 87 L N 0.541 121.753 121.223 -0.019 0.000 2.395 87 L HA 0.132 4.414 4.340 -0.096 0.000 0.218 87 L C 1.793 178.668 176.870 0.008 0.000 1.130 87 L CA 0.631 55.464 54.840 -0.011 0.000 0.826 87 L CB -0.208 41.835 42.059 -0.027 0.000 0.941 87 L HN 0.263 nan 8.230 nan 0.000 0.451 88 L N -1.014 120.216 121.223 0.012 0.000 2.515 88 L HA 0.244 4.526 4.340 -0.096 0.000 0.223 88 L C 1.389 178.274 176.870 0.024 0.000 1.079 88 L CA 0.486 55.342 54.840 0.027 0.000 0.857 88 L CB -0.002 42.078 42.059 0.035 0.000 1.050 88 L HN 0.388 nan 8.230 nan 0.000 0.476 89 G N 1.721 110.531 108.800 0.016 0.000 2.221 89 G HA2 -0.325 3.578 3.960 -0.096 0.000 0.265 89 G HA3 -0.325 3.578 3.960 -0.096 0.000 0.265 89 G C 0.047 174.958 174.900 0.018 0.000 1.041 89 G CA 0.629 45.738 45.100 0.015 0.000 0.807 89 G HN 0.350 nan 8.290 nan 0.000 0.502 90 K N 0.110 120.523 120.400 0.021 0.000 2.513 90 K HA 0.359 4.621 4.320 -0.096 0.000 0.251 90 K C -0.613 176.004 176.600 0.028 0.000 0.939 90 K CA -0.962 55.340 56.287 0.025 0.000 0.793 90 K CB 1.266 33.784 32.500 0.031 0.000 1.241 90 K HN 0.045 nan 8.250 nan 0.000 0.431 91 D N 1.848 122.265 120.400 0.028 0.000 2.472 91 D HA 0.052 4.634 4.640 -0.096 0.000 0.237 91 D C -0.621 175.707 176.300 0.047 0.000 1.141 91 D CA 0.434 54.454 54.000 0.033 0.000 0.875 91 D CB 1.229 42.047 40.800 0.031 0.000 1.192 91 D HN 0.067 nan 8.370 nan 0.000 0.450 92 V N 3.532 123.481 119.914 0.059 0.000 2.443 92 V HA 0.089 4.151 4.120 -0.096 0.000 0.293 92 V C -0.144 176.016 176.094 0.111 0.000 1.021 92 V CA -0.875 61.476 62.300 0.085 0.000 0.848 92 V CB 1.798 33.678 31.823 0.094 0.000 0.998 92 V HN 0.310 nan 8.190 nan 0.000 0.424 93 L N 6.249 127.534 121.223 0.103 0.000 2.385 93 L HA 0.422 4.705 4.340 -0.096 0.000 0.281 93 L C -0.580 176.384 176.870 0.157 0.000 1.106 93 L CA 0.387 55.292 54.840 0.108 0.000 0.856 93 L CB 0.052 42.147 42.059 0.059 0.000 1.186 93 L HN 0.548 nan 8.230 nan 0.000 0.453 94 F N 5.943 125.913 119.950 0.034 0.000 2.410 94 F HA 0.512 4.981 4.527 -0.096 0.000 0.348 94 F C -0.677 175.147 175.800 0.040 0.000 1.106 94 F CA -0.530 57.494 58.000 0.040 0.000 1.163 94 F CB 0.652 39.677 39.000 0.041 0.000 1.129 94 F HN 0.347 nan 8.300 nan 0.000 0.516 95 L N 7.114 127.884 121.223 -0.755 0.000 2.322 95 L HA 0.367 4.650 4.340 -0.096 0.000 0.281 95 L C 0.762 177.162 176.870 -0.783 0.000 1.014 95 L CA -0.825 53.687 54.840 -0.547 0.000 0.815 95 L CB 1.792 43.685 42.059 -0.276 0.000 1.247 95 L HN 0.628 nan 8.230 nan 0.000 0.421 96 K N 1.010 121.192 120.400 -0.363 0.000 2.551 96 K HA 0.050 4.312 4.320 -0.096 0.000 0.192 96 K C -0.354 176.231 176.600 -0.025 0.000 1.027 96 K CA 0.358 56.558 56.287 -0.144 0.000 1.059 96 K CB -0.054 32.473 32.500 0.045 0.000 0.831 96 K HN 0.505 nan 8.250 nan 0.000 0.508 97 D N -1.570 118.782 120.400 -0.079 0.000 2.677 97 D HA 0.134 4.717 4.640 -0.096 0.000 0.298 97 D C -0.212 176.081 176.300 -0.012 0.000 1.250 97 D CA -0.621 53.415 54.000 0.060 0.000 0.888 97 D CB 1.433 42.301 40.800 0.113 0.000 1.397 97 D HN 0.057 nan 8.370 nan 0.000 0.461 98 C N -0.155 119.178 119.300 0.055 0.000 3.559 98 C HA 0.682 5.085 4.460 -0.096 0.000 0.314 98 C C 0.313 175.196 174.990 -0.178 0.000 1.419 98 C CA 0.069 59.051 59.018 -0.060 0.000 1.775 98 C CB -0.856 26.875 27.740 -0.015 0.000 2.430 98 C HN 0.391 nan 8.230 nan 0.000 0.686 99 V N -2.173 117.647 119.914 -0.157 0.000 3.232 99 V HA 1.000 5.063 4.120 -0.096 0.000 0.303 99 V C -0.098 175.941 176.094 -0.090 0.000 1.311 99 V CA 0.188 62.354 62.300 -0.224 0.000 1.061 99 V CB 0.848 32.417 31.823 -0.422 0.000 1.085 99 V HN 1.955 nan 8.190 nan 0.000 0.447 100 G N 1.724 110.475 108.800 -0.082 0.000 2.592 100 G HA2 0.055 3.958 3.960 -0.096 0.000 0.684 100 G HA3 0.055 3.958 3.960 -0.096 0.000 0.684 100 G C -2.390 172.494 174.900 -0.026 0.000 1.291 100 G CA 0.003 45.088 45.100 -0.026 0.000 0.891 100 G HN 0.804 nan 8.290 nan 0.000 0.544 101 P HA 0.017 nan 4.420 nan 0.000 0.216 101 P C 1.599 178.890 177.300 -0.015 0.000 1.153 101 P CA 1.836 64.928 63.100 -0.013 0.000 0.848 101 P CB 0.045 31.743 31.700 -0.003 0.000 0.787 102 E N -0.689 119.507 120.200 -0.008 0.000 2.077 102 E HA -0.116 4.176 4.350 -0.096 0.000 0.193 102 E C 1.919 178.506 176.600 -0.023 0.000 0.989 102 E CA 1.031 57.425 56.400 -0.010 0.000 0.800 102 E CB -0.500 29.200 29.700 -0.001 0.000 0.746 102 E HN 0.040 nan 8.360 nan 0.000 0.452 103 V N 1.176 121.071 119.914 -0.033 0.000 2.453 103 V HA -0.200 3.862 4.120 -0.096 0.000 0.247 103 V C 1.969 178.032 176.094 -0.052 0.000 1.048 103 V CA 1.601 63.869 62.300 -0.052 0.000 1.049 103 V CB -0.321 31.460 31.823 -0.069 0.000 0.672 103 V HN 0.212 nan 8.190 nan 0.000 0.457 104 E N -0.172 119.999 120.200 -0.049 0.000 2.072 104 E HA -0.198 4.094 4.350 -0.096 0.000 0.191 104 E C 2.316 178.896 176.600 -0.033 0.000 0.985 104 E CA 0.950 57.322 56.400 -0.047 0.000 0.801 104 E CB -0.081 29.590 29.700 -0.047 0.000 0.750 104 E HN 0.467 nan 8.360 nan 0.000 0.452 105 K N 0.416 120.801 120.400 -0.025 0.000 2.032 105 K HA -0.152 4.110 4.320 -0.096 0.000 0.209 105 K C 2.153 178.742 176.600 -0.018 0.000 1.048 105 K CA 1.175 57.451 56.287 -0.018 0.000 0.927 105 K CB -0.147 32.346 32.500 -0.013 0.000 0.712 105 K HN 0.045 nan 8.250 nan 0.000 0.441 106 A N 0.205 123.012 122.820 -0.021 0.000 2.019 106 A HA -0.170 4.093 4.320 -0.096 0.000 0.219 106 A C 2.041 179.612 177.584 -0.020 0.000 1.164 106 A CA 1.515 53.540 52.037 -0.020 0.000 0.644 106 A CB -0.451 18.533 19.000 -0.026 0.000 0.805 106 A HN 0.474 nan 8.150 nan 0.000 0.449 107 C N -1.573 117.711 119.300 -0.026 0.000 2.906 107 C HA 0.515 4.917 4.460 -0.096 0.000 0.274 107 C C 2.801 177.778 174.990 -0.021 0.000 1.257 107 C CA -0.337 58.666 59.018 -0.026 0.000 1.695 107 C CB -0.892 26.825 27.740 -0.037 0.000 1.958 107 C HN 0.707 nan 8.230 nan 0.000 0.619 108 A N 1.279 124.088 122.820 -0.019 0.000 1.930 108 A HA -0.081 4.181 4.320 -0.096 0.000 0.217 108 A C 1.135 178.712 177.584 -0.012 0.000 1.175 108 A CA 1.919 53.946 52.037 -0.017 0.000 0.627 108 A CB -0.212 18.779 19.000 -0.016 0.000 0.815 108 A HN 0.566 nan 8.150 nan 0.000 0.443 109 N N -1.093 117.602 118.700 -0.010 0.000 2.820 109 N HA 0.238 4.921 4.740 -0.096 0.000 0.209 109 N C -3.264 172.243 175.510 -0.004 0.000 1.406 109 N CA -0.907 52.139 53.050 -0.006 0.000 0.916 109 N CB 0.355 38.839 38.487 -0.006 0.000 1.532 109 N HN 0.018 nan 8.380 nan 0.000 0.559 110 P HA 0.335 nan 4.420 nan 0.000 0.272 110 P C -0.275 177.026 177.300 0.001 0.000 1.230 110 P CA -0.490 62.610 63.100 -0.001 0.000 0.788 110 P CB 0.529 32.229 31.700 0.000 0.000 0.949 111 A N 1.464 124.286 122.820 0.004 0.000 2.609 111 A HA 0.324 4.586 4.320 -0.096 0.000 0.232 111 A C 0.692 178.278 177.584 0.004 0.000 1.041 111 A CA 0.357 52.396 52.037 0.004 0.000 0.753 111 A CB -0.773 18.231 19.000 0.007 0.000 0.966 111 A HN 0.671 nan 8.150 nan 0.000 0.510 112 A N 1.518 124.339 122.820 0.002 0.000 2.477 112 A HA 0.529 4.791 4.320 -0.096 0.000 0.246 112 A C 1.606 179.192 177.584 0.002 0.000 1.078 112 A CA 0.642 52.679 52.037 0.000 0.000 0.770 112 A CB -0.549 18.449 19.000 -0.002 0.000 1.011 112 A HN 2.823 nan 8.150 nan 0.000 0.494 113 G N 1.683 110.484 108.800 0.002 0.000 2.143 113 G HA2 -0.194 3.709 3.960 -0.096 0.000 0.248 113 G HA3 -0.194 3.709 3.960 -0.096 0.000 0.248 113 G C 0.440 175.347 174.900 0.012 0.000 0.991 113 G CA 0.374 45.477 45.100 0.005 0.000 0.689 113 G HN 1.064 nan 8.290 nan 0.000 0.522 114 S N -1.014 114.693 115.700 0.012 0.000 2.576 114 S HA 0.541 4.954 4.470 -0.096 0.000 0.276 114 S C 0.351 174.965 174.600 0.024 0.000 1.339 114 S CA -0.138 58.073 58.200 0.018 0.000 1.039 114 S CB 1.981 65.190 63.200 0.014 0.000 0.902 114 S HN 0.685 nan 8.310 nan 0.000 0.516 115 V N 4.741 124.676 119.914 0.035 0.000 2.443 115 V HA 0.460 4.523 4.120 -0.096 0.000 0.293 115 V C -0.538 175.589 176.094 0.056 0.000 1.021 115 V CA -0.449 61.879 62.300 0.047 0.000 0.848 115 V CB 1.279 33.138 31.823 0.060 0.000 0.998 115 V HN 0.725 nan 8.190 nan 0.000 0.424 116 I N 5.812 126.412 120.570 0.049 0.000 2.433 116 I HA 0.509 4.622 4.170 -0.096 0.000 0.292 116 I C -0.869 175.289 176.117 0.067 0.000 1.001 116 I CA -0.807 60.521 61.300 0.047 0.000 1.119 116 I CB 1.987 39.992 38.000 0.010 0.000 1.289 116 I HN 0.410 nan 8.210 nan 0.000 0.438 117 L N 7.631 128.921 121.223 0.111 0.000 2.325 117 L HA 0.569 4.851 4.340 -0.096 0.000 0.281 117 L C -0.859 176.033 176.870 0.037 0.000 1.004 117 L CA -0.155 54.780 54.840 0.159 0.000 0.823 117 L CB 1.200 43.458 42.059 0.332 0.000 1.236 117 L HN 0.446 nan 8.230 nan 0.000 0.415 118 L N 2.390 123.594 121.223 -0.031 0.000 2.456 118 L HA 0.473 4.755 4.340 -0.096 0.000 0.257 118 L C 0.446 177.224 176.870 -0.154 0.000 1.162 118 L CA -0.682 54.061 54.840 -0.162 0.000 0.808 118 L CB 0.604 42.603 42.059 -0.099 0.000 1.136 118 L HN 0.603 nan 8.230 nan 0.000 0.466 119 E N 1.275 121.314 120.200 -0.270 0.000 2.392 119 E HA -0.018 4.275 4.350 -0.096 0.000 0.256 119 E C -0.147 176.366 176.600 -0.145 0.000 1.145 119 E CA -0.397 55.924 56.400 -0.131 0.000 0.929 119 E CB 0.445 30.080 29.700 -0.109 0.000 0.998 119 E HN 0.435 nan 8.360 nan 0.000 0.442 120 N N 2.755 121.227 118.700 -0.380 0.000 2.301 120 N HA -0.118 4.564 4.740 -0.096 0.000 0.267 120 N C 0.779 176.111 175.510 -0.296 0.000 1.304 120 N CA 0.483 53.251 53.050 -0.471 0.000 0.851 120 N CB 0.190 38.111 38.487 -0.943 0.000 1.070 120 N HN 0.618 nan 8.380 nan 0.000 0.483 121 L N 3.725 124.943 121.223 -0.008 0.000 2.081 121 L HA -0.163 4.120 4.340 -0.096 0.000 0.212 121 L C 2.116 179.109 176.870 0.204 0.000 1.080 121 L CA 1.270 56.227 54.840 0.195 0.000 0.754 121 L CB -0.163 42.033 42.059 0.229 0.000 0.893 121 L HN 0.553 nan 8.230 nan 0.000 0.433 122 R N -0.953 119.598 120.500 0.085 0.000 2.323 122 R HA -0.047 4.235 4.340 -0.096 0.000 0.198 122 R C 1.487 177.918 176.300 0.218 0.000 0.988 122 R CA 0.133 56.276 56.100 0.072 0.000 1.041 122 R CB -0.010 30.301 30.300 0.018 0.000 0.926 122 R HN 0.208 nan 8.270 nan 0.000 0.476 123 F N 0.019 119.982 119.950 0.021 0.000 2.699 123 F HA -0.019 4.450 4.527 -0.097 0.000 0.298 123 F C 0.825 176.437 175.800 -0.313 0.000 1.154 123 F CA 0.384 58.320 58.000 -0.106 0.000 1.457 123 F CB -0.331 38.611 39.000 -0.096 0.000 1.106 123 F HN -0.002 nan 8.300 nan 0.000 0.585 124 H N -1.181 117.958 119.070 0.116 0.000 2.489 124 H HA 0.181 4.679 4.556 -0.097 0.000 0.343 124 H C 1.044 176.226 175.328 -0.242 0.000 1.086 124 H CA -0.360 55.642 56.048 -0.077 0.000 1.198 124 H CB 2.726 32.398 29.762 -0.149 0.000 1.490 124 H HN -0.193 nan 8.280 nan 0.000 0.504 125 V N 3.509 123.356 119.914 -0.111 0.000 2.688 125 V HA -0.235 3.827 4.120 -0.096 0.000 0.256 125 V C 1.199 177.129 176.094 -0.273 0.000 1.084 125 V CA 1.970 64.172 62.300 -0.164 0.000 1.103 125 V CB -0.218 31.540 31.823 -0.109 0.000 0.688 125 V HN 0.641 nan 8.190 nan 0.000 0.480 126 E N -0.048 119.900 120.200 -0.419 0.000 2.347 126 E HA -0.156 4.136 4.350 -0.096 0.000 0.196 126 E C 1.906 178.059 176.600 -0.746 0.000 1.008 126 E CA 0.987 57.045 56.400 -0.571 0.000 0.852 126 E CB -0.128 29.191 29.700 -0.635 0.000 0.783 126 E HN 0.804 nan 8.360 nan 0.000 0.505 127 E N 1.507 121.210 120.200 -0.828 0.000 2.031 127 E HA -0.204 4.088 4.350 -0.096 0.000 0.193 127 E C 1.463 177.845 176.600 -0.364 0.000 0.994 127 E CA 1.644 57.779 56.400 -0.443 0.000 0.800 127 E CB -0.007 29.567 29.700 -0.209 0.000 0.752 127 E HN 0.308 nan 8.360 nan 0.000 0.447 128 E N -1.317 118.578 120.200 -0.508 0.000 2.158 128 E HA 0.096 4.388 4.350 -0.096 0.000 0.191 128 E C 1.100 177.513 176.600 -0.312 0.000 0.982 128 E CA 0.559 56.535 56.400 -0.708 0.000 0.823 128 E CB 0.126 29.444 29.700 -0.636 0.000 0.766 128 E HN 0.482 nan 8.360 nan 0.000 0.468 129 G N 1.667 110.325 108.800 -0.236 0.000 2.157 129 G HA2 -0.285 3.618 3.960 -0.096 0.000 0.239 129 G HA3 -0.285 3.618 3.960 -0.096 0.000 0.239 129 G C -0.009 174.820 174.900 -0.118 0.000 0.982 129 G CA 0.502 45.517 45.100 -0.141 0.000 0.650 129 G HN 0.321 nan 8.290 nan 0.000 0.527 130 K N -1.403 118.912 120.400 -0.142 0.000 2.587 130 K HA 0.722 4.984 4.320 -0.096 0.000 0.276 130 K C 0.011 176.540 176.600 -0.119 0.000 0.956 130 K CA -0.561 55.662 56.287 -0.107 0.000 0.857 130 K CB 1.316 33.766 32.500 -0.084 0.000 1.431 130 K HN 1.066 nan 8.250 nan 0.000 0.420 131 G N 1.150 109.896 108.800 -0.090 0.000 3.021 131 G HA2 0.652 4.554 3.960 -0.096 0.000 0.290 131 G HA3 0.652 4.554 3.960 -0.096 0.000 0.290 131 G C -1.501 173.363 174.900 -0.060 0.000 1.291 131 G CA -0.851 44.199 45.100 -0.083 0.000 0.834 131 G HN 0.458 nan 8.290 nan 0.000 0.564 132 K N -0.881 119.488 120.400 -0.051 0.000 2.466 132 K HA 0.553 4.815 4.320 -0.096 0.000 0.260 132 K C -1.524 175.055 176.600 -0.034 0.000 1.011 132 K CA -0.778 55.486 56.287 -0.037 0.000 0.871 132 K CB 2.743 35.225 32.500 -0.029 0.000 1.404 132 K HN 0.431 nan 8.250 nan 0.000 0.450 133 D N -0.899 119.485 120.400 -0.027 0.000 2.781 133 D HA 0.299 4.882 4.640 -0.096 0.000 0.295 133 D C -0.591 175.699 176.300 -0.018 0.000 1.143 133 D CA -0.479 53.506 54.000 -0.025 0.000 1.076 133 D CB 1.828 42.611 40.800 -0.027 0.000 1.444 133 D HN 0.534 nan 8.370 nan 0.000 0.567 134 A N -0.146 122.663 122.820 -0.018 0.000 2.223 134 A HA 0.190 4.452 4.320 -0.096 0.000 0.222 134 A C 0.705 178.283 177.584 -0.009 0.000 1.317 134 A CA 1.125 53.154 52.037 -0.013 0.000 0.985 134 A CB -0.611 18.379 19.000 -0.016 0.000 0.858 134 A HN 0.373 nan 8.150 nan 0.000 0.496 135 S N -2.593 113.102 115.700 -0.008 0.000 4.406 135 S HA 0.393 4.805 4.470 -0.096 0.000 0.160 135 S C 1.480 176.077 174.600 -0.005 0.000 0.981 135 S CA 0.463 58.659 58.200 -0.006 0.000 1.170 135 S CB -0.229 62.967 63.200 -0.006 0.000 1.909 135 S HN 0.648 nan 8.310 nan 0.000 0.836 136 G N 1.332 110.127 108.800 -0.007 0.000 3.192 136 G HA2 0.198 4.101 3.960 -0.096 0.000 0.239 136 G HA3 0.198 4.101 3.960 -0.096 0.000 0.239 136 G C -0.146 174.747 174.900 -0.012 0.000 1.084 136 G CA -0.410 44.685 45.100 -0.008 0.000 0.784 136 G HN 0.358 nan 8.290 nan 0.000 0.540 137 N N 1.886 120.578 118.700 -0.014 0.000 2.328 137 N HA -0.036 4.646 4.740 -0.096 0.000 0.290 137 N C 0.012 175.509 175.510 -0.021 0.000 1.355 137 N CA 0.688 53.728 53.050 -0.017 0.000 1.009 137 N CB 0.416 38.893 38.487 -0.017 0.000 1.426 137 N HN 0.280 nan 8.380 nan 0.000 0.488 138 K N 1.641 122.028 120.400 -0.021 0.000 2.310 138 K HA 0.163 4.426 4.320 -0.096 0.000 0.290 138 K C -0.078 176.504 176.600 -0.029 0.000 1.077 138 K CA -0.510 55.762 56.287 -0.025 0.000 0.922 138 K CB 0.501 32.987 32.500 -0.022 0.000 1.057 138 K HN 0.272 nan 8.250 nan 0.000 0.479 139 V N 1.531 121.423 119.914 -0.036 0.000 2.472 139 V HA 0.517 4.579 4.120 -0.096 0.000 0.290 139 V C -0.606 175.461 176.094 -0.044 0.000 1.037 139 V CA -0.913 61.364 62.300 -0.038 0.000 0.908 139 V CB 1.477 33.276 31.823 -0.040 0.000 0.985 139 V HN 0.616 nan 8.190 nan 0.000 0.454 140 K N 4.666 125.044 120.400 -0.038 0.000 2.183 140 K HA 0.784 5.046 4.320 -0.096 0.000 0.274 140 K C -0.085 176.489 176.600 -0.043 0.000 1.009 140 K CA 0.241 56.504 56.287 -0.040 0.000 0.888 140 K CB 1.303 33.785 32.500 -0.030 0.000 1.078 140 K HN 1.236 nan 8.250 nan 0.000 0.459 141 A N 4.136 126.924 122.820 -0.053 0.000 2.363 141 A HA 0.263 4.525 4.320 -0.096 0.000 0.270 141 A C -0.509 177.052 177.584 -0.038 0.000 1.121 141 A CA -0.522 51.481 52.037 -0.055 0.000 0.800 141 A CB 0.175 19.125 19.000 -0.084 0.000 1.052 141 A HN 0.801 nan 8.150 nan 0.000 0.493 142 E N 2.623 122.806 120.200 -0.027 0.000 2.331 142 E HA 0.145 4.437 4.350 -0.096 0.000 0.272 142 E C -1.689 174.904 176.600 -0.012 0.000 1.036 142 E CA -1.609 54.782 56.400 -0.016 0.000 0.864 142 E CB 0.667 30.362 29.700 -0.008 0.000 1.035 142 E HN 0.365 nan 8.360 nan 0.000 0.408 143 P HA -0.193 nan 4.420 nan 0.000 0.216 143 P C 1.041 178.343 177.300 0.003 0.000 1.153 143 P CA 1.766 64.863 63.100 -0.005 0.000 0.858 143 P CB 0.224 31.922 31.700 -0.005 0.000 0.789 144 A N -0.686 122.137 122.820 0.005 0.000 1.969 144 A HA -0.178 4.085 4.320 -0.096 0.000 0.218 144 A C 2.127 179.723 177.584 0.021 0.000 1.169 144 A CA 1.587 53.630 52.037 0.010 0.000 0.635 144 A CB -0.906 18.098 19.000 0.007 0.000 0.810 144 A HN 0.124 nan 8.150 nan 0.000 0.445 145 K N -0.444 119.968 120.400 0.021 0.000 2.062 145 K HA 0.055 4.317 4.320 -0.096 0.000 0.205 145 K C 1.693 178.329 176.600 0.060 0.000 1.051 145 K CA 1.245 57.554 56.287 0.037 0.000 0.941 145 K CB -0.283 32.230 32.500 0.021 0.000 0.719 145 K HN 0.502 nan 8.250 nan 0.000 0.440 146 I N 0.971 121.560 120.570 0.030 0.000 2.208 146 I HA -0.295 3.817 4.170 -0.096 0.000 0.245 146 I C 2.454 178.629 176.117 0.096 0.000 1.097 146 I CA 1.296 62.625 61.300 0.049 0.000 1.363 146 I CB -0.154 37.849 38.000 0.005 0.000 1.051 146 I HN 0.205 nan 8.210 nan 0.000 0.413 147 E N 1.521 121.753 120.200 0.054 0.000 2.072 147 E HA -0.196 4.096 4.350 -0.096 0.000 0.191 147 E C 2.104 178.728 176.600 0.040 0.000 0.985 147 E CA 1.713 58.135 56.400 0.038 0.000 0.801 147 E CB -0.235 29.474 29.700 0.015 0.000 0.750 147 E HN 0.391 nan 8.360 nan 0.000 0.452 148 A N -0.011 122.838 122.820 0.049 0.000 1.940 148 A HA -0.137 4.125 4.320 -0.096 0.000 0.219 148 A C 2.260 179.872 177.584 0.046 0.000 1.176 148 A CA 1.468 53.528 52.037 0.038 0.000 0.631 148 A CB -1.066 17.960 19.000 0.043 0.000 0.814 148 A HN 0.485 nan 8.150 nan 0.000 0.446 149 F N 0.432 120.345 119.950 -0.062 0.000 2.075 149 F HA -0.201 4.268 4.527 -0.097 0.000 0.297 149 F C 2.524 178.274 175.800 -0.084 0.000 1.113 149 F CA 2.088 60.032 58.000 -0.093 0.000 1.218 149 F CB -0.161 38.785 39.000 -0.089 0.000 0.984 149 F HN 0.107 nan 8.300 nan 0.000 0.472 150 R N 0.148 120.687 120.500 0.064 0.000 2.091 150 R HA -0.160 4.122 4.340 -0.096 0.000 0.238 150 R C 2.380 178.610 176.300 -0.117 0.000 1.136 150 R CA 1.336 57.410 56.100 -0.044 0.000 0.959 150 R CB -0.905 29.406 30.300 0.019 0.000 0.856 150 R HN 0.399 nan 8.270 nan 0.000 0.437 151 A N -0.058 122.715 122.820 -0.079 0.000 2.067 151 A HA -0.136 4.126 4.320 -0.096 0.000 0.219 151 A C 2.133 179.649 177.584 -0.114 0.000 1.158 151 A CA 1.637 53.625 52.037 -0.081 0.000 0.661 151 A CB -0.342 18.629 19.000 -0.049 0.000 0.801 151 A HN 0.283 nan 8.150 nan 0.000 0.452 152 S N -0.666 114.933 115.700 -0.168 0.000 2.388 152 S HA 0.034 4.446 4.470 -0.096 0.000 0.223 152 S C 1.857 176.317 174.600 -0.233 0.000 1.034 152 S CA 0.847 58.931 58.200 -0.194 0.000 0.963 152 S CB -0.387 62.679 63.200 -0.223 0.000 0.827 152 S HN 0.515 nan 8.310 nan 0.000 0.481 153 L N 1.127 122.155 121.223 -0.325 0.000 2.083 153 L HA -0.046 4.236 4.340 -0.096 0.000 0.209 153 L C 2.550 179.330 176.870 -0.150 0.000 1.083 153 L CA 1.116 55.794 54.840 -0.270 0.000 0.752 153 L CB -0.639 41.225 42.059 -0.326 0.000 0.899 153 L HN 0.272 nan 8.230 nan 0.000 0.433 154 S N -0.404 115.211 115.700 -0.141 0.000 2.419 154 S HA -0.107 4.305 4.470 -0.096 0.000 0.233 154 S C 1.793 176.351 174.600 -0.069 0.000 1.016 154 S CA 0.979 59.120 58.200 -0.098 0.000 0.974 154 S CB -0.106 63.035 63.200 -0.099 0.000 0.786 154 S HN 0.277 nan 8.310 nan 0.000 0.492 155 K N 1.293 121.646 120.400 -0.078 0.000 2.432 155 K HA 0.212 4.474 4.320 -0.096 0.000 0.196 155 K C 1.300 177.870 176.600 -0.049 0.000 1.038 155 K CA 0.407 56.659 56.287 -0.059 0.000 0.986 155 K CB -0.331 32.130 32.500 -0.064 0.000 0.782 155 K HN 0.418 nan 8.250 nan 0.000 0.485 156 L N -1.019 120.172 121.223 -0.053 0.000 2.585 156 L HA 0.204 4.486 4.340 -0.096 0.000 0.226 156 L C 1.102 177.959 176.870 -0.022 0.000 1.113 156 L CA -0.154 54.660 54.840 -0.044 0.000 0.876 156 L CB 0.237 42.259 42.059 -0.062 0.000 1.072 156 L HN 0.002 nan 8.230 nan 0.000 0.468 157 G N -1.427 107.368 108.800 -0.008 0.000 2.766 157 G HA2 0.326 4.228 3.960 -0.096 0.000 0.288 157 G HA3 0.326 4.228 3.960 -0.096 0.000 0.288 157 G C -0.695 174.211 174.900 0.009 0.000 1.408 157 G CA -0.270 44.834 45.100 0.006 0.000 0.852 157 G HN -0.178 nan 8.290 nan 0.000 0.487 158 D N -1.243 119.165 120.400 0.014 0.000 2.380 158 D HA 0.105 4.688 4.640 -0.096 0.000 0.212 158 D C 1.177 177.495 176.300 0.029 0.000 1.021 158 D CA 0.888 54.896 54.000 0.015 0.000 0.884 158 D CB 1.258 42.063 40.800 0.010 0.000 1.001 158 D HN 0.392 nan 8.370 nan 0.000 0.506 159 V N -1.756 118.184 119.914 0.043 0.000 3.001 159 V HA 0.628 4.690 4.120 -0.096 0.000 0.314 159 V C -1.295 174.868 176.094 0.114 0.000 1.099 159 V CA -1.123 61.218 62.300 0.068 0.000 0.989 159 V CB 2.358 34.210 31.823 0.048 0.000 1.040 159 V HN 0.010 nan 8.190 nan 0.000 0.434 160 Y N 1.659 121.945 120.300 -0.024 0.000 2.409 160 Y HA 0.828 5.320 4.550 -0.096 0.000 0.343 160 Y C -1.022 174.857 175.900 -0.035 0.000 0.973 160 Y CA -0.859 57.222 58.100 -0.032 0.000 1.064 160 Y CB 2.142 40.583 38.460 -0.031 0.000 1.207 160 Y HN 0.667 nan 8.280 nan 0.000 0.452 161 V N 6.128 125.665 119.914 -0.629 0.000 2.540 161 V HA 0.326 4.389 4.120 -0.096 0.000 0.302 161 V C -0.841 174.755 176.094 -0.829 0.000 1.035 161 V CA -1.047 60.919 62.300 -0.557 0.000 0.873 161 V CB 1.693 33.328 31.823 -0.312 0.000 0.992 161 V HN 0.791 nan 8.190 nan 0.000 0.428 162 N N 2.827 121.192 118.700 -0.558 0.000 2.485 162 N HA 0.280 4.962 4.740 -0.096 0.000 0.243 162 N C -0.358 175.063 175.510 -0.148 0.000 0.987 162 N CA -0.120 52.739 53.050 -0.319 0.000 0.940 162 N CB 1.593 40.022 38.487 -0.096 0.000 1.122 162 N HN 0.689 nan 8.380 nan 0.000 0.509 163 D N 1.735 122.055 120.400 -0.133 0.000 2.462 163 D HA 0.250 4.833 4.640 -0.096 0.000 0.221 163 D C -0.132 176.191 176.300 0.038 0.000 1.173 163 D CA -0.068 53.907 54.000 -0.043 0.000 0.831 163 D CB 0.281 41.037 40.800 -0.073 0.000 1.001 163 D HN 0.518 nan 8.370 nan 0.000 0.499 164 A N 0.545 123.383 122.820 0.031 0.000 3.126 164 A HA 0.187 4.449 4.320 -0.096 0.000 0.268 164 A C 0.903 178.561 177.584 0.123 0.000 1.605 164 A CA -0.556 51.515 52.037 0.058 0.000 1.305 164 A CB -1.174 17.837 19.000 0.018 0.000 1.160 164 A HN 0.354 nan 8.150 nan 0.000 0.609 165 F N 1.417 121.410 119.950 0.071 0.000 2.186 165 F HA 0.003 4.469 4.527 -0.102 0.000 0.299 165 F C 1.970 177.836 175.800 0.109 0.000 1.090 165 F CA 1.949 60.005 58.000 0.095 0.000 1.307 165 F CB -0.072 39.001 39.000 0.121 0.000 1.019 165 F HN 0.434 nan 8.300 nan 0.000 0.489 166 G N -0.964 107.807 108.800 -0.048 0.000 2.462 166 G HA2 -0.219 3.683 3.960 -0.096 0.000 0.220 166 G HA3 -0.219 3.683 3.960 -0.096 0.000 0.220 166 G C 1.334 176.215 174.900 -0.032 0.000 1.121 166 G CA 1.448 46.484 45.100 -0.107 0.000 0.758 166 G HN 0.421 nan 8.290 nan 0.000 0.559 167 T N 0.356 114.922 114.554 0.020 0.000 3.054 167 T HA 0.453 4.745 4.350 -0.096 0.000 0.255 167 T C 2.438 177.121 174.700 -0.029 0.000 1.035 167 T CA 0.442 62.571 62.100 0.048 0.000 0.941 167 T CB 0.528 69.455 68.868 0.099 0.000 1.026 167 T HN 0.315 nan 8.240 nan 0.000 0.533 168 A N 2.623 125.425 122.820 -0.030 0.000 1.986 168 A HA -0.222 4.040 4.320 -0.096 0.000 0.220 168 A C 2.006 179.583 177.584 -0.010 0.000 1.171 168 A CA 1.801 53.821 52.037 -0.028 0.000 0.640 168 A CB -0.793 18.180 19.000 -0.045 0.000 0.811 168 A HN 0.762 nan 8.150 nan 0.000 0.451 169 H N -0.855 118.093 119.070 -0.203 0.000 2.563 169 H HA 0.101 4.602 4.556 -0.091 0.000 0.272 169 H C -0.209 174.996 175.328 -0.205 0.000 1.005 169 H CA 0.466 56.410 56.048 -0.174 0.000 1.171 169 H CB -0.317 29.342 29.762 -0.171 0.000 1.351 169 H HN 0.201 nan 8.280 nan 0.000 0.602 170 R N 1.186 121.355 120.500 -0.552 0.000 2.255 170 R HA 0.466 4.748 4.340 -0.096 0.000 0.326 170 R C -0.173 175.804 176.300 -0.538 0.000 0.986 170 R CA -0.183 55.470 56.100 -0.746 0.000 0.847 170 R CB 1.222 30.850 30.300 -1.119 0.000 1.111 170 R HN 0.279 nan 8.270 nan 0.000 0.452 171 A N 4.659 127.231 122.820 -0.412 0.000 3.135 171 A HA 0.161 4.423 4.320 -0.096 0.000 0.253 171 A C -0.232 177.329 177.584 -0.039 0.000 1.638 171 A CA -0.226 51.711 52.037 -0.168 0.000 1.295 171 A CB -0.732 18.220 19.000 -0.079 0.000 1.106 171 A HN 0.713 nan 8.150 nan 0.000 0.648 172 H N -0.705 118.326 119.070 -0.066 0.000 2.508 172 H HA 0.249 4.747 4.556 -0.096 0.000 0.344 172 H C 1.243 176.574 175.328 0.005 0.000 1.192 172 H CA -0.640 55.378 56.048 -0.050 0.000 1.290 172 H CB 1.373 31.086 29.762 -0.082 0.000 1.571 172 H HN 0.408 nan 8.280 nan 0.000 0.555 173 S N 0.681 116.486 115.700 0.175 0.000 2.372 173 S HA -0.246 4.166 4.470 -0.096 0.000 0.227 173 S C 2.162 176.853 174.600 0.151 0.000 1.044 173 S CA 1.925 60.230 58.200 0.175 0.000 1.050 173 S CB -0.366 63.027 63.200 0.322 0.000 0.901 173 S HN 0.785 nan 8.310 nan 0.000 0.447 174 S N 0.270 116.091 115.700 0.201 0.000 2.515 174 S HA 0.137 4.550 4.470 -0.096 0.000 0.231 174 S C 1.579 176.286 174.600 0.179 0.000 0.987 174 S CA 0.466 58.764 58.200 0.163 0.000 0.936 174 S CB -0.189 63.119 63.200 0.181 0.000 0.766 174 S HN 0.267 nan 8.310 nan 0.000 0.528 175 M N 1.265 120.946 119.600 0.134 0.000 2.447 175 M HA 0.220 4.643 4.480 -0.096 0.000 0.266 175 M C 1.923 178.272 176.300 0.082 0.000 1.120 175 M CA 1.035 56.404 55.300 0.116 0.000 1.166 175 M CB -0.240 32.376 32.600 0.027 0.000 1.349 175 M HN 0.469 nan 8.290 nan 0.000 0.463 176 V N -4.731 115.197 119.914 0.023 0.000 3.398 176 V HA 0.520 4.582 4.120 -0.096 0.000 0.298 176 V C 1.267 177.324 176.094 -0.062 0.000 1.496 176 V CA 0.663 62.952 62.300 -0.018 0.000 1.044 176 V CB -0.139 31.679 31.823 -0.008 0.000 0.880 176 V HN 0.302 nan 8.190 nan 0.000 0.443 177 G N 0.397 109.152 108.800 -0.074 0.000 3.062 177 G HA2 0.297 4.199 3.960 -0.096 0.000 0.228 177 G HA3 0.297 4.199 3.960 -0.096 0.000 0.228 177 G C 0.314 175.130 174.900 -0.141 0.000 1.094 177 G CA 0.316 45.375 45.100 -0.068 0.000 0.782 177 G HN 0.341 nan 8.290 nan 0.000 0.541 178 V N 1.938 121.682 119.914 -0.284 0.000 2.479 178 V HA 0.112 4.174 4.120 -0.096 0.000 0.281 178 V C 0.102 176.010 176.094 -0.310 0.000 1.031 178 V CA -0.481 61.597 62.300 -0.369 0.000 1.038 178 V CB 0.897 32.319 31.823 -0.668 0.000 0.981 178 V HN 0.293 nan 8.190 nan 0.000 0.478 179 N N 6.059 124.647 118.700 -0.186 0.000 3.083 179 N HA 0.400 5.083 4.740 -0.096 0.000 0.260 179 N C -0.962 174.486 175.510 -0.103 0.000 1.163 179 N CA -0.014 52.959 53.050 -0.128 0.000 1.060 179 N CB -0.055 38.381 38.487 -0.085 0.000 1.345 179 N HN 0.680 nan 8.380 nan 0.000 0.515 180 L N 2.652 123.809 121.223 -0.110 0.000 2.354 180 L HA 0.549 4.832 4.340 -0.096 0.000 0.269 180 L C -1.273 175.580 176.870 -0.028 0.000 1.005 180 L CA -2.126 52.685 54.840 -0.049 0.000 0.819 180 L CB 2.235 44.287 42.059 -0.011 0.000 1.311 180 L HN 0.260 nan 8.230 nan 0.000 0.423 181 P HA -0.116 nan 4.420 nan 0.000 0.215 181 P C -0.464 176.845 177.300 0.015 0.000 1.153 181 P CA 1.231 64.332 63.100 0.000 0.000 0.853 181 P CB 0.258 31.961 31.700 0.005 0.000 0.788 182 Q N 0.010 119.830 119.800 0.034 0.000 2.333 182 Q HA 0.379 4.661 4.340 -0.096 0.000 0.265 182 Q C -0.510 175.555 176.000 0.109 0.000 0.989 182 Q CA -0.406 55.431 55.803 0.056 0.000 0.842 182 Q CB 1.766 30.535 28.738 0.051 0.000 1.262 182 Q HN 0.084 nan 8.270 nan 0.000 0.451 183 K N 1.568 122.045 120.400 0.128 0.000 2.572 183 K HA 0.579 4.841 4.320 -0.096 0.000 0.244 183 K C -1.177 175.525 176.600 0.170 0.000 0.965 183 K CA -0.367 56.084 56.287 0.273 0.000 0.943 183 K CB 1.706 34.340 32.500 0.223 0.000 1.154 183 K HN 0.537 nan 8.250 nan 0.000 0.447 184 A N 1.809 124.687 122.820 0.095 0.000 2.312 184 A HA 0.730 4.993 4.320 -0.096 0.000 0.326 184 A C 0.260 177.820 177.584 -0.040 0.000 1.172 184 A CA -0.604 51.441 52.037 0.014 0.000 0.821 184 A CB 0.982 19.968 19.000 -0.024 0.000 1.166 184 A HN 0.698 nan 8.150 nan 0.000 0.493 185 G N 0.561 109.350 108.800 -0.018 0.000 2.432 185 G HA2 0.488 4.391 3.960 -0.096 0.000 0.257 185 G HA3 0.488 4.391 3.960 -0.096 0.000 0.257 185 G C 0.432 175.286 174.900 -0.076 0.000 1.238 185 G CA 0.293 45.380 45.100 -0.023 0.000 0.838 185 G HN 1.083 nan 8.290 nan 0.000 0.547 186 G N -0.181 108.562 108.800 -0.094 0.000 2.547 186 G HA2 0.410 4.313 3.960 -0.096 0.000 0.291 186 G HA3 0.410 4.313 3.960 -0.096 0.000 0.291 186 G C 0.638 175.534 174.900 -0.006 0.000 1.211 186 G CA -0.549 44.445 45.100 -0.177 0.000 0.950 186 G HN 0.351 nan 8.290 nan 0.000 0.504 187 F N -0.644 119.247 119.950 -0.098 0.000 2.161 187 F HA -0.031 4.437 4.527 -0.097 0.000 0.300 187 F C 2.473 178.253 175.800 -0.034 0.000 1.089 187 F CA 0.415 58.363 58.000 -0.086 0.000 1.282 187 F CB -0.797 38.144 39.000 -0.098 0.000 1.010 187 F HN 0.198 nan 8.300 nan 0.000 0.485 188 L N -0.706 120.625 121.223 0.181 0.000 2.005 188 L HA -0.249 4.033 4.340 -0.096 0.000 0.207 188 L C 2.445 179.373 176.870 0.096 0.000 1.072 188 L CA 1.535 56.459 54.840 0.139 0.000 0.744 188 L CB -0.400 41.752 42.059 0.154 0.000 0.895 188 L HN 0.194 nan 8.230 nan 0.000 0.433 189 M N 0.055 119.724 119.600 0.114 0.000 2.202 189 M HA -0.272 4.151 4.480 -0.096 0.000 0.262 189 M C 2.077 178.412 176.300 0.058 0.000 1.063 189 M CA 1.832 57.212 55.300 0.132 0.000 1.097 189 M CB -0.249 32.433 32.600 0.135 0.000 1.382 189 M HN -0.015 nan 8.290 nan 0.000 0.413 190 K N -0.432 120.000 120.400 0.054 0.000 2.062 190 K HA -0.178 4.085 4.320 -0.096 0.000 0.205 190 K C 2.126 178.702 176.600 -0.040 0.000 1.051 190 K CA 1.464 57.764 56.287 0.022 0.000 0.941 190 K CB -0.102 32.434 32.500 0.060 0.000 0.719 190 K HN 0.387 nan 8.250 nan 0.000 0.440 191 K N 0.560 120.939 120.400 -0.036 0.000 2.062 191 K HA -0.124 4.138 4.320 -0.096 0.000 0.205 191 K C 1.716 178.230 176.600 -0.143 0.000 1.051 191 K CA 1.309 57.549 56.287 -0.078 0.000 0.941 191 K CB 0.111 32.620 32.500 0.015 0.000 0.719 191 K HN 0.074 nan 8.250 nan 0.000 0.440 192 E N 0.952 121.047 120.200 -0.174 0.000 2.058 192 E HA -0.221 4.072 4.350 -0.096 0.000 0.194 192 E C 2.153 178.656 176.600 -0.162 0.000 0.997 192 E CA 1.281 57.487 56.400 -0.324 0.000 0.801 192 E CB -0.212 28.853 29.700 -1.058 0.000 0.746 192 E HN 0.383 nan 8.360 nan 0.000 0.450 193 L N 0.710 121.863 121.223 -0.117 0.000 2.141 193 L HA -0.156 4.126 4.340 -0.096 0.000 0.209 193 L C 2.063 178.935 176.870 0.004 0.000 1.094 193 L CA 0.912 55.769 54.840 0.029 0.000 0.763 193 L CB -0.318 41.772 42.059 0.051 0.000 0.908 193 L HN 0.131 nan 8.230 nan 0.000 0.437 194 N N -1.374 117.268 118.700 -0.098 0.000 2.171 194 N HA -0.178 4.504 4.740 -0.096 0.000 0.184 194 N C 1.797 177.151 175.510 -0.260 0.000 1.021 194 N CA 0.920 53.862 53.050 -0.180 0.000 0.854 194 N CB -0.079 38.257 38.487 -0.252 0.000 0.994 194 N HN 0.208 nan 8.380 nan 0.000 0.426 195 Y N -0.135 119.959 120.300 -0.342 0.000 2.145 195 Y HA -0.163 4.331 4.550 -0.093 0.000 0.286 195 Y C 1.674 177.342 175.900 -0.387 0.000 1.145 195 Y CA 1.220 59.042 58.100 -0.465 0.000 1.148 195 Y CB -0.203 37.745 38.460 -0.854 0.000 0.981 195 Y HN 0.054 nan 8.280 nan 0.000 0.507 196 F N -1.155 118.820 119.950 0.042 0.000 2.186 196 F HA -0.173 4.289 4.527 -0.108 0.000 0.299 196 F C 2.434 178.243 175.800 0.016 0.000 1.090 196 F CA 0.791 58.823 58.000 0.054 0.000 1.307 196 F CB -0.645 38.406 39.000 0.084 0.000 1.019 196 F HN -0.010 nan 8.300 nan 0.000 0.489 197 A N -0.168 122.738 122.820 0.143 0.000 1.898 197 A HA -0.184 4.078 4.320 -0.096 0.000 0.216 197 A C 2.297 179.887 177.584 0.009 0.000 1.181 197 A CA 1.456 53.535 52.037 0.071 0.000 0.620 197 A CB -0.554 18.466 19.000 0.033 0.000 0.819 197 A HN 0.177 nan 8.150 nan 0.000 0.442 198 K N -0.116 120.254 120.400 -0.050 0.000 2.057 198 K HA -0.057 4.205 4.320 -0.096 0.000 0.206 198 K C 2.192 178.733 176.600 -0.098 0.000 1.050 198 K CA 1.220 57.454 56.287 -0.089 0.000 0.935 198 K CB -0.381 32.030 32.500 -0.149 0.000 0.715 198 K HN 0.366 nan 8.250 nan 0.000 0.439 199 A N 1.216 123.979 122.820 -0.095 0.000 1.940 199 A HA -0.135 4.127 4.320 -0.096 0.000 0.219 199 A C 2.178 179.661 177.584 -0.169 0.000 1.176 199 A CA 1.324 53.255 52.037 -0.176 0.000 0.631 199 A CB -0.343 18.596 19.000 -0.102 0.000 0.814 199 A HN 0.296 nan 8.150 nan 0.000 0.446 200 L N -2.000 119.225 121.223 0.004 0.000 2.253 200 L HA 0.018 4.301 4.340 -0.096 0.000 0.205 200 L C 2.470 179.372 176.870 0.054 0.000 1.078 200 L CA 0.834 55.725 54.840 0.085 0.000 0.805 200 L CB -0.354 41.793 42.059 0.146 0.000 0.963 200 L HN 0.387 nan 8.230 nan 0.000 0.459 201 E N 0.137 120.350 120.200 0.022 0.000 2.060 201 E HA -0.049 4.243 4.350 -0.096 0.000 0.189 201 E C 0.585 177.181 176.600 -0.006 0.000 0.974 201 E CA 1.135 57.543 56.400 0.014 0.000 0.808 201 E CB 0.273 29.977 29.700 0.007 0.000 0.768 201 E HN 0.302 nan 8.360 nan 0.000 0.453 202 S N 1.125 116.802 115.700 -0.037 0.000 2.204 202 S HA 0.307 4.719 4.470 -0.096 0.000 0.147 202 S C -2.694 171.853 174.600 -0.088 0.000 1.711 202 S CA -1.473 56.699 58.200 -0.047 0.000 1.274 202 S CB 0.825 64.001 63.200 -0.040 0.000 1.257 202 S HN -0.106 nan 8.310 nan 0.000 0.404 203 P HA 0.186 nan 4.420 nan 0.000 0.269 203 P C -0.242 176.973 177.300 -0.142 0.000 1.209 203 P CA 0.156 63.110 63.100 -0.244 0.000 0.776 203 P CB 0.604 32.103 31.700 -0.334 0.000 0.876 204 E N 2.720 122.828 120.200 -0.153 0.000 2.373 204 E HA 0.248 4.540 4.350 -0.096 0.000 0.263 204 E C 0.352 176.939 176.600 -0.022 0.000 1.073 204 E CA -0.035 56.323 56.400 -0.070 0.000 0.894 204 E CB 0.965 30.630 29.700 -0.058 0.000 1.008 204 E HN 0.404 nan 8.360 nan 0.000 0.420 205 R N 1.672 122.184 120.500 0.020 0.000 2.744 205 R HA 0.401 4.683 4.340 -0.096 0.000 0.279 205 R C -2.454 173.876 176.300 0.051 0.000 0.977 205 R CA -2.012 54.128 56.100 0.067 0.000 0.906 205 R CB 1.563 31.904 30.300 0.068 0.000 1.197 205 R HN 0.249 nan 8.270 nan 0.000 0.463 206 P HA -0.025 nan 4.420 nan 0.000 0.266 206 P C -1.093 176.310 177.300 0.172 0.000 1.195 206 P CA 0.245 63.402 63.100 0.094 0.000 0.768 206 P CB 0.357 32.091 31.700 0.057 0.000 0.838 207 F N 4.225 124.175 119.950 0.001 0.000 2.388 207 F HA 0.445 4.916 4.527 -0.092 0.000 0.358 207 F C -0.857 174.941 175.800 -0.003 0.000 1.122 207 F CA -1.491 56.512 58.000 0.005 0.000 1.056 207 F CB 0.741 39.750 39.000 0.015 0.000 1.155 207 F HN 0.084 nan 8.300 nan 0.000 0.461 208 L N 7.182 128.562 121.223 0.261 0.000 2.287 208 L HA 0.672 4.955 4.340 -0.096 0.000 0.287 208 L C -0.728 176.094 176.870 -0.080 0.000 1.022 208 L CA -0.263 54.566 54.840 -0.018 0.000 0.814 208 L CB 1.098 43.158 42.059 0.001 0.000 1.217 208 L HN 0.619 nan 8.230 nan 0.000 0.420 209 A N 6.602 129.260 122.820 -0.270 0.000 2.301 209 A HA 0.675 4.938 4.320 -0.096 0.000 0.298 209 A C -0.420 177.075 177.584 -0.147 0.000 1.185 209 A CA -0.436 51.505 52.037 -0.161 0.000 0.830 209 A CB 0.066 18.936 19.000 -0.217 0.000 1.112 209 A HN 0.723 nan 8.150 nan 0.000 0.508 210 I N 3.415 123.926 120.570 -0.098 0.000 2.330 210 I HA 0.319 4.432 4.170 -0.096 0.000 0.289 210 I C -0.806 175.289 176.117 -0.037 0.000 1.001 210 I CA -0.119 61.039 61.300 -0.236 0.000 1.193 210 I CB 1.127 38.742 38.000 -0.641 0.000 1.345 210 I HN 0.467 nan 8.210 nan 0.000 0.461 211 L N 6.299 127.468 121.223 -0.090 0.000 2.349 211 L HA 0.781 5.063 4.340 -0.096 0.000 0.278 211 L C 0.178 177.045 176.870 -0.005 0.000 0.996 211 L CA -0.492 54.349 54.840 0.001 0.000 0.825 211 L CB 1.850 43.894 42.059 -0.026 0.000 1.243 211 L HN 0.658 nan 8.230 nan 0.000 0.412 212 G N 0.880 109.727 108.800 0.077 0.000 2.605 212 G HA2 0.882 4.785 3.960 -0.096 0.000 0.296 212 G HA3 0.882 4.785 3.960 -0.096 0.000 0.296 212 G C -0.798 174.144 174.900 0.070 0.000 1.304 212 G CA -0.551 44.593 45.100 0.073 0.000 0.941 212 G HN 0.886 nan 8.290 nan 0.000 0.475 213 G N -1.955 106.890 108.800 0.074 0.000 2.339 213 G HA2 0.567 4.470 3.960 -0.096 0.000 0.302 213 G HA3 0.567 4.470 3.960 -0.096 0.000 0.302 213 G C 0.491 175.438 174.900 0.077 0.000 1.425 213 G CA 0.358 45.499 45.100 0.068 0.000 0.899 213 G HN 1.505 nan 8.290 nan 0.000 0.619 214 A N -0.300 122.558 122.820 0.062 0.000 1.873 214 A HA 0.322 4.584 4.320 -0.096 0.000 0.215 214 A C 1.333 178.952 177.584 0.057 0.000 1.186 214 A CA 2.225 54.295 52.037 0.057 0.000 0.616 214 A CB -0.366 18.644 19.000 0.016 0.000 0.823 214 A HN 0.969 nan 8.150 nan 0.000 0.442 215 K N -1.403 119.019 120.400 0.037 0.000 2.295 215 K HA 0.587 4.849 4.320 -0.096 0.000 0.239 215 K C 0.411 177.035 176.600 0.041 0.000 0.991 215 K CA -0.394 55.906 56.287 0.022 0.000 0.845 215 K CB 1.574 34.064 32.500 -0.017 0.000 1.197 215 K HN -0.088 nan 8.250 nan 0.000 0.441 216 V N 0.678 120.606 119.914 0.024 0.000 2.331 216 V HA -0.136 3.926 4.120 -0.096 0.000 0.242 216 V C 2.419 178.517 176.094 0.007 0.000 1.034 216 V CA 2.176 64.505 62.300 0.049 0.000 1.027 216 V CB -0.987 30.831 31.823 -0.007 0.000 0.667 216 V HN 0.940 nan 8.190 nan 0.000 0.457 217 A N 1.609 124.407 122.820 -0.037 0.000 2.084 217 A HA -0.255 4.007 4.320 -0.096 0.000 0.221 217 A C 1.615 179.187 177.584 -0.019 0.000 1.161 217 A CA 2.074 54.087 52.037 -0.041 0.000 0.653 217 A CB -0.734 18.230 19.000 -0.060 0.000 0.802 217 A HN 0.774 nan 8.150 nan 0.000 0.457 218 D N -1.863 118.532 120.400 -0.009 0.000 2.325 218 D HA 0.131 4.713 4.640 -0.096 0.000 0.225 218 D C 0.886 177.188 176.300 0.004 0.000 1.096 218 D CA 0.468 54.466 54.000 -0.004 0.000 0.844 218 D CB 0.109 40.906 40.800 -0.004 0.000 0.925 218 D HN 0.421 nan 8.370 nan 0.000 0.513 219 K N -0.212 120.197 120.400 0.015 0.000 2.517 219 K HA 0.195 4.457 4.320 -0.096 0.000 0.210 219 K C 1.109 177.727 176.600 0.031 0.000 1.166 219 K CA -0.293 56.009 56.287 0.025 0.000 1.030 219 K CB 0.795 33.321 32.500 0.043 0.000 0.974 219 K HN -0.088 nan 8.250 nan 0.000 0.585 220 I N 1.298 121.882 120.570 0.023 0.000 2.091 220 I HA -0.308 3.805 4.170 -0.096 0.000 0.239 220 I C 2.345 178.473 176.117 0.020 0.000 1.061 220 I CA 1.764 63.078 61.300 0.023 0.000 1.317 220 I CB -1.108 36.894 38.000 0.004 0.000 1.031 220 I HN 0.234 nan 8.210 nan 0.000 0.401 221 Q N 0.842 120.648 119.800 0.010 0.000 2.096 221 Q HA -0.207 4.076 4.340 -0.096 0.000 0.204 221 Q C 2.123 178.129 176.000 0.010 0.000 0.982 221 Q CA 1.582 57.390 55.803 0.008 0.000 0.850 221 Q CB -0.638 28.102 28.738 0.003 0.000 0.901 221 Q HN 0.483 nan 8.270 nan 0.000 0.422 222 L N -0.251 120.978 121.223 0.009 0.000 1.970 222 L HA -0.142 4.141 4.340 -0.096 0.000 0.212 222 L C 2.081 178.958 176.870 0.012 0.000 1.071 222 L CA 1.840 56.685 54.840 0.010 0.000 0.751 222 L CB -0.680 41.383 42.059 0.008 0.000 0.889 222 L HN 0.371 nan 8.230 nan 0.000 0.432 223 I N -0.280 120.301 120.570 0.019 0.000 2.127 223 I HA -0.356 3.756 4.170 -0.096 0.000 0.241 223 I C 2.299 178.424 176.117 0.014 0.000 1.075 223 I CA 1.547 62.859 61.300 0.019 0.000 1.334 223 I CB -0.692 37.344 38.000 0.060 0.000 1.040 223 I HN 0.403 nan 8.210 nan 0.000 0.405 224 N N 1.266 119.980 118.700 0.023 0.000 2.027 224 N HA -0.248 4.435 4.740 -0.096 0.000 0.200 224 N C 1.602 177.119 175.510 0.011 0.000 1.042 224 N CA 1.972 55.032 53.050 0.017 0.000 0.871 224 N CB -0.576 37.921 38.487 0.016 0.000 1.063 224 N HN 0.249 nan 8.380 nan 0.000 0.438 225 N N -0.443 118.265 118.700 0.013 0.000 2.104 225 N HA -0.065 4.617 4.740 -0.096 0.000 0.190 225 N C 1.589 177.109 175.510 0.016 0.000 1.024 225 N CA 1.039 54.101 53.050 0.019 0.000 0.853 225 N CB -0.130 38.371 38.487 0.023 0.000 1.008 225 N HN 0.233 nan 8.380 nan 0.000 0.424 226 M N 0.018 119.617 119.600 -0.002 0.000 2.159 226 M HA -0.056 4.367 4.480 -0.096 0.000 0.263 226 M C 1.867 178.118 176.300 -0.080 0.000 1.063 226 M CA 1.032 56.304 55.300 -0.046 0.000 1.110 226 M CB -1.079 31.476 32.600 -0.076 0.000 1.374 226 M HN 0.202 nan 8.290 nan 0.000 0.411 227 L N -0.231 120.962 121.223 -0.050 0.000 2.261 227 L HA -0.222 4.061 4.340 -0.096 0.000 0.216 227 L C 1.686 178.541 176.870 -0.025 0.000 1.114 227 L CA 0.780 55.593 54.840 -0.045 0.000 0.777 227 L CB -0.670 41.379 42.059 -0.017 0.000 0.910 227 L HN 0.271 nan 8.230 nan 0.000 0.440 228 D N -0.242 120.155 120.400 -0.006 0.000 2.347 228 D HA -0.074 4.508 4.640 -0.096 0.000 0.215 228 D C 1.946 178.264 176.300 0.030 0.000 0.976 228 D CA 0.908 54.916 54.000 0.014 0.000 0.884 228 D CB 0.382 41.197 40.800 0.025 0.000 0.915 228 D HN 0.362 nan 8.370 nan 0.000 0.526 229 K N -0.171 120.244 120.400 0.025 0.000 2.380 229 K HA 0.092 4.355 4.320 -0.096 0.000 0.200 229 K C 0.888 177.529 176.600 0.068 0.000 1.201 229 K CA 0.031 56.377 56.287 0.097 0.000 0.916 229 K CB 1.259 33.879 32.500 0.199 0.000 1.187 229 K HN -0.032 nan 8.250 nan 0.000 0.498 230 V N 0.275 120.082 119.914 -0.179 0.000 3.083 230 V HA 0.170 4.232 4.120 -0.096 0.000 0.306 230 V C 0.219 176.233 176.094 -0.134 0.000 1.077 230 V CA -0.329 61.739 62.300 -0.387 0.000 1.073 230 V CB 1.312 32.708 31.823 -0.712 0.000 1.081 230 V HN 0.153 nan 8.190 nan 0.000 0.474 231 N N 0.396 119.046 118.700 -0.084 0.000 2.409 231 N HA 0.198 4.880 4.740 -0.096 0.000 0.174 231 N C 0.020 175.492 175.510 -0.063 0.000 1.037 231 N CA 0.487 53.519 53.050 -0.031 0.000 0.898 231 N CB 0.242 38.744 38.487 0.025 0.000 1.010 231 N HN 0.844 nan 8.380 nan 0.000 0.445 232 E N -0.073 120.061 120.200 -0.110 0.000 2.390 232 E HA 0.382 4.674 4.350 -0.096 0.000 0.277 232 E C -1.440 175.064 176.600 -0.160 0.000 0.939 232 E CA -0.588 55.749 56.400 -0.106 0.000 0.769 232 E CB 2.803 32.461 29.700 -0.070 0.000 1.251 232 E HN -0.066 nan 8.360 nan 0.000 0.450 233 M N 3.103 122.616 119.600 -0.146 0.000 2.277 233 M HA 0.420 4.842 4.480 -0.096 0.000 0.282 233 M C -2.022 174.166 176.300 -0.186 0.000 1.074 233 M CA -0.459 54.734 55.300 -0.178 0.000 0.954 233 M CB 1.328 33.825 32.600 -0.172 0.000 1.672 233 M HN 0.531 nan 8.290 nan 0.000 0.471 234 I N 5.577 126.003 120.570 -0.240 0.000 2.342 234 I HA 0.311 4.423 4.170 -0.096 0.000 0.291 234 I C -0.328 175.613 176.117 -0.294 0.000 1.010 234 I CA -0.595 60.525 61.300 -0.299 0.000 1.308 234 I CB 1.093 38.765 38.000 -0.547 0.000 1.400 234 I HN 0.543 nan 8.210 nan 0.000 0.488 235 I N 6.188 126.590 120.570 -0.280 0.000 2.307 235 I HA 0.415 4.527 4.170 -0.096 0.000 0.289 235 I C 0.609 176.603 176.117 -0.204 0.000 1.021 235 I CA 0.103 61.219 61.300 -0.308 0.000 1.224 235 I CB 0.632 38.283 38.000 -0.581 0.000 1.376 235 I HN 0.613 nan 8.210 nan 0.000 0.470 236 G N 3.031 111.744 108.800 -0.144 0.000 2.714 236 G HA2 0.738 4.640 3.960 -0.096 0.000 0.292 236 G HA3 0.738 4.640 3.960 -0.096 0.000 0.292 236 G C -0.051 174.868 174.900 0.031 0.000 1.308 236 G CA -0.215 44.864 45.100 -0.035 0.000 0.964 236 G HN 0.916 nan 8.290 nan 0.000 0.484 237 G N -0.926 107.936 108.800 0.102 0.000 2.645 237 G HA2 0.227 4.129 3.960 -0.096 0.000 0.239 237 G HA3 0.227 4.129 3.960 -0.096 0.000 0.239 237 G C 1.350 176.315 174.900 0.109 0.000 1.331 237 G CA 0.515 45.694 45.100 0.132 0.000 0.890 237 G HN 1.885 nan 8.290 nan 0.000 0.572 238 G N 0.033 108.937 108.800 0.172 0.000 2.450 238 G HA2 0.003 3.906 3.960 -0.096 0.000 0.220 238 G HA3 0.003 3.906 3.960 -0.096 0.000 0.220 238 G C 1.973 177.009 174.900 0.226 0.000 1.130 238 G CA 2.491 47.744 45.100 0.255 0.000 0.760 238 G HN 1.533 nan 8.290 nan 0.000 0.557 239 M N 0.062 119.752 119.600 0.149 0.000 2.279 239 M HA 0.269 4.692 4.480 -0.096 0.000 0.264 239 M C 2.557 178.992 176.300 0.226 0.000 1.062 239 M CA 1.570 56.979 55.300 0.181 0.000 1.099 239 M CB -0.408 32.296 32.600 0.173 0.000 1.394 239 M HN 0.103 nan 8.290 nan 0.000 0.426 240 A N 0.908 123.762 122.820 0.057 0.000 1.986 240 A HA -0.118 4.144 4.320 -0.096 0.000 0.220 240 A C 1.834 179.441 177.584 0.037 0.000 1.171 240 A CA 1.601 53.629 52.037 -0.015 0.000 0.640 240 A CB -1.326 17.588 19.000 -0.144 0.000 0.811 240 A HN 0.644 nan 8.150 nan 0.000 0.451 241 F N 0.256 120.323 119.950 0.195 0.000 2.234 241 F HA -0.130 4.354 4.527 -0.073 0.000 0.299 241 F C 2.694 178.653 175.800 0.265 0.000 1.087 241 F CA 1.504 59.594 58.000 0.151 0.000 1.340 241 F CB -0.633 38.403 39.000 0.061 0.000 1.031 241 F HN 0.137 nan 8.300 nan 0.000 0.500 242 T N 0.152 114.959 114.554 0.421 0.000 2.708 242 T HA -0.183 4.109 4.350 -0.096 0.000 0.266 242 T C 1.700 176.531 174.700 0.217 0.000 1.037 242 T CA 1.392 63.665 62.100 0.289 0.000 1.146 242 T CB -0.649 68.201 68.868 -0.031 0.000 0.865 242 T HN 0.094 nan 8.240 nan 0.000 0.435 243 F N 1.012 121.036 119.950 0.123 0.000 2.126 243 F HA -0.011 4.481 4.527 -0.058 0.000 0.299 243 F C 2.171 178.043 175.800 0.119 0.000 1.096 243 F CA 0.969 59.027 58.000 0.096 0.000 1.255 243 F CB -0.486 38.548 39.000 0.056 0.000 0.997 243 F HN 0.070 nan 8.300 nan 0.000 0.479 244 L N -0.352 121.068 121.223 0.327 0.000 2.072 244 L HA -0.178 4.104 4.340 -0.096 0.000 0.205 244 L C 2.413 179.404 176.870 0.201 0.000 1.079 244 L CA 1.179 56.166 54.840 0.246 0.000 0.752 244 L CB -0.567 41.640 42.059 0.247 0.000 0.906 244 L HN 0.051 nan 8.230 nan 0.000 0.436 245 K N 0.117 120.649 120.400 0.220 0.000 2.032 245 K HA -0.185 4.077 4.320 -0.096 0.000 0.209 245 K C 1.938 178.604 176.600 0.111 0.000 1.048 245 K CA 1.701 58.065 56.287 0.127 0.000 0.927 245 K CB -0.058 32.489 32.500 0.078 0.000 0.712 245 K HN 0.047 nan 8.250 nan 0.000 0.441 246 V N 0.876 120.883 119.914 0.155 0.000 2.453 246 V HA -0.175 3.887 4.120 -0.096 0.000 0.247 246 V C 2.086 178.228 176.094 0.080 0.000 1.048 246 V CA 1.507 63.869 62.300 0.103 0.000 1.049 246 V CB -0.234 31.628 31.823 0.064 0.000 0.672 246 V HN 0.289 nan 8.190 nan 0.000 0.457 247 L N -0.443 120.843 121.223 0.106 0.000 2.298 247 L HA 0.140 4.422 4.340 -0.096 0.000 0.209 247 L C 1.655 178.577 176.870 0.087 0.000 1.084 247 L CA 0.948 55.846 54.840 0.098 0.000 0.816 247 L CB -0.236 41.903 42.059 0.133 0.000 0.967 247 L HN 0.293 nan 8.230 nan 0.000 0.460 248 N N -0.526 118.232 118.700 0.098 0.000 2.184 248 N HA 0.066 4.748 4.740 -0.096 0.000 0.206 248 N C -0.332 175.218 175.510 0.067 0.000 1.151 248 N CA -0.074 53.026 53.050 0.084 0.000 0.878 248 N CB 0.164 38.714 38.487 0.103 0.000 1.014 248 N HN 0.071 nan 8.380 nan 0.000 0.512 249 N N 0.544 119.280 118.700 0.060 0.000 2.716 249 N HA -0.233 4.449 4.740 -0.096 0.000 0.250 249 N C -0.488 175.044 175.510 0.037 0.000 1.033 249 N CA 0.211 53.281 53.050 0.033 0.000 0.727 249 N CB -0.855 37.642 38.487 0.017 0.000 0.950 249 N HN 0.420 nan 8.380 nan 0.000 0.541 250 M N 0.756 120.397 119.600 0.069 0.000 2.245 250 M HA 0.041 4.463 4.480 -0.096 0.000 0.344 250 M C -0.088 176.230 176.300 0.029 0.000 1.170 250 M CA 0.441 55.789 55.300 0.081 0.000 1.135 250 M CB 0.534 33.225 32.600 0.152 0.000 1.574 250 M HN 0.061 nan 8.290 nan 0.000 0.452 251 E N 5.602 125.810 120.200 0.014 0.000 2.152 251 E HA 0.184 4.477 4.350 -0.096 0.000 0.285 251 E C 0.330 176.898 176.600 -0.053 0.000 1.043 251 E CA -0.178 56.203 56.400 -0.031 0.000 0.839 251 E CB 0.467 30.154 29.700 -0.023 0.000 1.069 251 E HN 0.753 nan 8.360 nan 0.000 0.399 252 I N -0.007 120.497 120.570 -0.111 0.000 3.976 252 I HA 0.363 4.475 4.170 -0.096 0.000 0.337 252 I C 0.913 176.880 176.117 -0.251 0.000 1.359 252 I CA -0.324 60.846 61.300 -0.216 0.000 1.098 252 I CB -0.003 37.864 38.000 -0.221 0.000 1.027 252 I HN 0.665 nan 8.210 nan 0.000 0.394 253 G N 2.820 111.538 108.800 -0.136 0.000 2.574 253 G HA2 -0.395 3.507 3.960 -0.096 0.000 0.286 253 G HA3 -0.395 3.507 3.960 -0.096 0.000 0.286 253 G C 0.619 175.464 174.900 -0.091 0.000 1.212 253 G CA 0.781 45.836 45.100 -0.075 0.000 0.979 253 G HN 0.696 nan 8.290 nan 0.000 0.557 254 T N -1.373 113.143 114.554 -0.062 0.000 3.312 254 T HA 0.581 4.874 4.350 -0.096 0.000 0.251 254 T C 0.972 175.608 174.700 -0.106 0.000 1.012 254 T CA 0.933 62.995 62.100 -0.064 0.000 0.925 254 T CB -0.153 68.696 68.868 -0.032 0.000 1.049 254 T HN 0.836 nan 8.240 nan 0.000 0.583 255 S N 1.354 116.919 115.700 -0.225 0.000 2.580 255 S HA 0.312 4.724 4.470 -0.096 0.000 0.266 255 S C 0.538 175.067 174.600 -0.118 0.000 1.354 255 S CA -0.688 57.313 58.200 -0.332 0.000 1.008 255 S CB 0.205 62.824 63.200 -0.969 0.000 0.898 255 S HN 0.522 nan 8.310 nan 0.000 0.555 256 L N 2.254 123.461 121.223 -0.027 0.000 2.601 256 L HA 0.075 4.358 4.340 -0.096 0.000 0.277 256 L C -0.468 176.529 176.870 0.211 0.000 1.219 256 L CA 0.452 55.343 54.840 0.085 0.000 0.915 256 L CB -0.273 41.856 42.059 0.115 0.000 1.160 256 L HN 0.508 nan 8.230 nan 0.000 0.494 257 F N 3.915 123.872 119.950 0.012 0.000 2.539 257 F HA 0.290 4.758 4.527 -0.097 0.000 0.328 257 F C -0.337 175.472 175.800 0.016 0.000 1.148 257 F CA -1.179 56.838 58.000 0.029 0.000 0.940 257 F CB 1.232 40.235 39.000 0.004 0.000 1.194 257 F HN 0.326 nan 8.300 nan 0.000 0.438 258 D N 5.190 125.211 120.400 -0.631 0.000 2.359 258 D HA 0.152 4.734 4.640 -0.096 0.000 0.230 258 D C 0.707 176.556 176.300 -0.752 0.000 1.118 258 D CA 0.190 53.893 54.000 -0.495 0.000 0.844 258 D CB 1.064 41.702 40.800 -0.270 0.000 1.059 258 D HN 0.772 nan 8.370 nan 0.000 0.493 259 E N 2.462 122.368 120.200 -0.490 0.000 2.107 259 E HA -0.117 4.175 4.350 -0.096 0.000 0.191 259 E C 1.154 177.629 176.600 -0.209 0.000 0.982 259 E CA 0.553 56.753 56.400 -0.333 0.000 0.809 259 E CB 0.446 30.098 29.700 -0.080 0.000 0.756 259 E HN 0.622 nan 8.360 nan 0.000 0.459 260 E N -0.092 120.005 120.200 -0.172 0.000 2.017 260 E HA -0.146 4.146 4.350 -0.096 0.000 0.193 260 E C 2.138 178.651 176.600 -0.146 0.000 0.997 260 E CA 1.095 57.422 56.400 -0.122 0.000 0.804 260 E CB -0.236 29.407 29.700 -0.096 0.000 0.757 260 E HN 0.258 nan 8.360 nan 0.000 0.448 261 G N 0.790 109.480 108.800 -0.184 0.000 2.448 261 G HA2 -0.233 3.670 3.960 -0.096 0.000 0.219 261 G HA3 -0.233 3.670 3.960 -0.096 0.000 0.219 261 G C 1.623 176.368 174.900 -0.259 0.000 1.127 261 G CA 0.951 45.931 45.100 -0.199 0.000 0.766 261 G HN 0.352 nan 8.290 nan 0.000 0.552 262 A N 0.900 123.543 122.820 -0.295 0.000 1.940 262 A HA -0.048 4.215 4.320 -0.096 0.000 0.219 262 A C 2.282 179.787 177.584 -0.131 0.000 1.176 262 A CA 1.974 53.873 52.037 -0.230 0.000 0.631 262 A CB -0.336 18.541 19.000 -0.205 0.000 0.814 262 A HN 0.393 nan 8.150 nan 0.000 0.446 263 K N -0.693 119.642 120.400 -0.109 0.000 2.211 263 K HA -0.069 4.194 4.320 -0.096 0.000 0.203 263 K C 1.188 177.743 176.600 -0.074 0.000 1.050 263 K CA 1.426 57.673 56.287 -0.066 0.000 0.945 263 K CB -0.190 32.280 32.500 -0.049 0.000 0.732 263 K HN 0.742 nan 8.250 nan 0.000 0.451 264 I N -3.393 117.114 120.570 -0.106 0.000 3.928 264 I HA 0.059 4.171 4.170 -0.096 0.000 0.335 264 I C 1.172 177.208 176.117 -0.134 0.000 1.325 264 I CA 0.170 61.413 61.300 -0.095 0.000 1.107 264 I CB -0.053 37.903 38.000 -0.072 0.000 1.014 264 I HN -0.288 nan 8.210 nan 0.000 0.400 265 V N 1.555 121.336 119.914 -0.222 0.000 2.392 265 V HA -0.289 3.774 4.120 -0.096 0.000 0.249 265 V C 2.709 178.722 176.094 -0.134 0.000 1.059 265 V CA 2.392 64.478 62.300 -0.356 0.000 1.051 265 V CB -0.752 30.760 31.823 -0.518 0.000 0.658 265 V HN 0.664 nan 8.190 nan 0.000 0.455 266 K N -0.076 120.278 120.400 -0.076 0.000 2.097 266 K HA -0.232 4.030 4.320 -0.096 0.000 0.206 266 K C 1.692 178.291 176.600 -0.001 0.000 1.049 266 K CA 1.961 58.237 56.287 -0.018 0.000 0.933 266 K CB -0.208 32.283 32.500 -0.015 0.000 0.717 266 K HN 0.474 nan 8.250 nan 0.000 0.442 267 D N 1.042 121.433 120.400 -0.013 0.000 2.123 267 D HA -0.116 4.466 4.640 -0.096 0.000 0.200 267 D C 2.087 178.399 176.300 0.020 0.000 0.976 267 D CA 0.925 54.925 54.000 0.000 0.000 0.831 267 D CB -0.161 40.633 40.800 -0.010 0.000 0.974 267 D HN 0.257 nan 8.370 nan 0.000 0.469 268 L N 0.135 121.376 121.223 0.030 0.000 2.046 268 L HA -0.128 4.154 4.340 -0.096 0.000 0.208 268 L C 2.408 179.342 176.870 0.108 0.000 1.077 268 L CA 0.765 55.657 54.840 0.086 0.000 0.747 268 L CB -0.371 41.784 42.059 0.161 0.000 0.896 268 L HN 0.011 nan 8.230 nan 0.000 0.432 269 M N -0.938 118.731 119.600 0.114 0.000 2.254 269 M HA -0.104 4.318 4.480 -0.096 0.000 0.265 269 M C 2.556 178.891 176.300 0.060 0.000 1.066 269 M CA 1.284 56.647 55.300 0.106 0.000 1.123 269 M CB -1.209 31.460 32.600 0.116 0.000 1.388 269 M HN 0.197 nan 8.290 nan 0.000 0.425 270 S N 0.479 116.205 115.700 0.045 0.000 2.355 270 S HA -0.152 4.261 4.470 -0.096 0.000 0.222 270 S C 2.046 176.661 174.600 0.025 0.000 1.031 270 S CA 1.444 59.662 58.200 0.029 0.000 0.993 270 S CB -0.024 63.189 63.200 0.022 0.000 0.859 270 S HN 0.442 nan 8.310 nan 0.000 0.453 271 K N 0.729 121.144 120.400 0.026 0.000 2.009 271 K HA -0.108 4.154 4.320 -0.096 0.000 0.210 271 K C 2.220 178.831 176.600 0.018 0.000 1.049 271 K CA 1.414 57.713 56.287 0.021 0.000 0.929 271 K CB -0.670 31.843 32.500 0.022 0.000 0.714 271 K HN 0.378 nan 8.250 nan 0.000 0.440 272 A N 1.528 124.362 122.820 0.023 0.000 1.892 272 A HA -0.291 3.972 4.320 -0.096 0.000 0.218 272 A C 2.051 179.639 177.584 0.008 0.000 1.188 272 A CA 2.243 54.287 52.037 0.011 0.000 0.631 272 A CB -0.790 18.220 19.000 0.018 0.000 0.822 272 A HN 0.725 nan 8.150 nan 0.000 0.447 273 E N 0.103 120.313 120.200 0.016 0.000 2.107 273 E HA -0.245 4.047 4.350 -0.096 0.000 0.191 273 E C 1.993 178.600 176.600 0.011 0.000 0.982 273 E CA 1.441 57.849 56.400 0.014 0.000 0.809 273 E CB -0.225 29.487 29.700 0.019 0.000 0.756 273 E HN 0.677 nan 8.360 nan 0.000 0.459 274 K N 0.355 120.762 120.400 0.012 0.000 2.097 274 K HA -0.122 4.140 4.320 -0.096 0.000 0.206 274 K C 1.346 177.951 176.600 0.009 0.000 1.049 274 K CA 1.728 58.021 56.287 0.010 0.000 0.933 274 K CB 0.003 32.509 32.500 0.011 0.000 0.717 274 K HN 0.047 nan 8.250 nan 0.000 0.442 275 N N 0.079 118.783 118.700 0.007 0.000 2.412 275 N HA 0.068 4.750 4.740 -0.096 0.000 0.184 275 N C 0.402 175.913 175.510 0.001 0.000 1.101 275 N CA 1.009 54.061 53.050 0.004 0.000 0.881 275 N CB 0.731 39.218 38.487 0.001 0.000 0.969 275 N HN 0.498 nan 8.380 nan 0.000 0.459 276 G N -0.010 108.791 108.800 0.001 0.000 2.198 276 G HA2 -0.249 3.653 3.960 -0.096 0.000 0.257 276 G HA3 -0.249 3.653 3.960 -0.096 0.000 0.257 276 G C -0.300 174.595 174.900 -0.009 0.000 1.042 276 G CA 0.157 45.257 45.100 -0.001 0.000 0.791 276 G HN 0.173 nan 8.290 nan 0.000 0.502 277 V N 0.794 120.698 119.914 -0.016 0.000 2.406 277 V HA 0.371 4.433 4.120 -0.096 0.000 0.272 277 V C 0.896 176.972 176.094 -0.030 0.000 1.043 277 V CA -0.585 61.696 62.300 -0.033 0.000 0.915 277 V CB 1.683 33.477 31.823 -0.048 0.000 0.988 277 V HN 0.388 nan 8.190 nan 0.000 0.466 278 K N 5.381 125.759 120.400 -0.036 0.000 2.297 278 K HA 0.353 4.615 4.320 -0.096 0.000 0.286 278 K C -0.872 175.697 176.600 -0.051 0.000 1.053 278 K CA -0.575 55.693 56.287 -0.033 0.000 0.940 278 K CB 0.565 33.049 32.500 -0.027 0.000 1.019 278 K HN 0.450 nan 8.250 nan 0.000 0.475 279 I N 4.032 124.575 120.570 -0.045 0.000 2.321 279 I HA 0.137 4.249 4.170 -0.096 0.000 0.291 279 I C 0.061 176.144 176.117 -0.057 0.000 0.998 279 I CA -0.395 60.863 61.300 -0.071 0.000 1.227 279 I CB 1.300 39.262 38.000 -0.063 0.000 1.368 279 I HN 0.531 nan 8.210 nan 0.000 0.466 280 T N 7.774 122.288 114.554 -0.066 0.000 2.756 280 T HA 0.604 4.896 4.350 -0.096 0.000 0.290 280 T C 0.154 174.857 174.700 0.004 0.000 0.985 280 T CA -0.327 61.766 62.100 -0.012 0.000 0.955 280 T CB 0.929 69.818 68.868 0.035 0.000 0.930 280 T HN 0.263 nan 8.240 nan 0.000 0.451 281 L N 5.259 126.486 121.223 0.006 0.000 2.334 281 L HA 0.571 4.853 4.340 -0.096 0.000 0.270 281 L C -1.882 175.002 176.870 0.023 0.000 1.018 281 L CA -2.567 52.278 54.840 0.009 0.000 0.811 281 L CB 1.565 43.616 42.059 -0.013 0.000 1.271 281 L HN 0.373 nan 8.230 nan 0.000 0.443 282 P HA 0.039 nan 4.420 nan 0.000 0.272 282 P C 0.133 177.285 177.300 -0.247 0.000 1.223 282 P CA -0.181 62.794 63.100 -0.207 0.000 0.784 282 P CB 1.128 32.711 31.700 -0.194 0.000 0.923 283 V N -2.666 116.995 119.914 -0.421 0.000 3.548 283 V HA 0.279 4.341 4.120 -0.096 0.000 0.279 283 V C -0.104 175.708 176.094 -0.471 0.000 1.446 283 V CA 0.310 62.429 62.300 -0.300 0.000 1.023 283 V CB -0.140 31.579 31.823 -0.173 0.000 0.820 283 V HN 0.565 nan 8.190 nan 0.000 0.438 284 D N -0.381 119.503 120.400 -0.860 0.000 2.596 284 D HA 0.582 5.164 4.640 -0.096 0.000 0.262 284 D C -1.221 174.395 176.300 -1.141 0.000 1.210 284 D CA -0.681 52.832 54.000 -0.811 0.000 0.873 284 D CB 1.503 42.123 40.800 -0.300 0.000 1.408 284 D HN 0.094 nan 8.370 nan 0.000 0.441 285 F N -0.875 119.138 119.950 0.105 0.000 2.601 285 F HA 0.478 4.938 4.527 -0.112 0.000 0.309 285 F C -0.287 175.627 175.800 0.190 0.000 1.089 285 F CA -1.285 56.826 58.000 0.184 0.000 0.940 285 F CB 2.422 41.604 39.000 0.304 0.000 1.273 285 F HN 0.063 nan 8.300 nan 0.000 0.450 286 V N 2.059 122.222 119.914 0.415 0.000 2.385 286 V HA 0.362 4.425 4.120 -0.096 0.000 0.269 286 V C 0.234 176.629 176.094 0.501 0.000 1.043 286 V CA -0.468 62.083 62.300 0.418 0.000 0.906 286 V CB 0.963 33.054 31.823 0.447 0.000 0.995 286 V HN 0.899 nan 8.190 nan 0.000 0.467 287 T N 2.588 117.410 114.554 0.447 0.000 2.897 287 T HA 0.881 5.173 4.350 -0.096 0.000 0.278 287 T C -0.246 174.820 174.700 0.610 0.000 0.981 287 T CA -0.390 61.985 62.100 0.457 0.000 0.973 287 T CB 2.049 71.150 68.868 0.388 0.000 1.092 287 T HN 1.081 nan 8.240 nan 0.000 0.543 288 A N 1.044 124.189 122.820 0.543 0.000 2.517 288 A HA 0.541 4.803 4.320 -0.096 0.000 0.297 288 A C 0.497 178.030 177.584 -0.085 0.000 1.050 288 A CA -0.504 51.733 52.037 0.333 0.000 0.694 288 A CB 1.308 20.396 19.000 0.147 0.000 1.277 288 A HN 0.884 nan 8.150 nan 0.000 0.400 289 D N 1.529 121.483 120.400 -0.742 0.000 2.392 289 D HA -0.041 4.541 4.640 -0.096 0.000 0.228 289 D C 0.301 176.323 176.300 -0.464 0.000 1.003 289 D CA 1.215 54.554 54.000 -1.102 0.000 0.917 289 D CB -0.150 39.844 40.800 -1.343 0.000 0.890 289 D HN 0.721 nan 8.370 nan 0.000 0.532 290 K N -2.004 118.260 120.400 -0.226 0.000 2.639 290 K HA 0.178 4.441 4.320 -0.096 0.000 0.279 290 K C -1.440 175.180 176.600 0.033 0.000 0.976 290 K CA -0.962 55.276 56.287 -0.082 0.000 0.861 290 K CB -0.155 32.286 32.500 -0.098 0.000 1.436 290 K HN -0.132 nan 8.250 nan 0.000 0.400 291 F N 3.033 122.970 119.950 -0.021 0.000 2.604 291 F HA 0.136 4.601 4.527 -0.103 0.000 0.337 291 F C -0.511 175.326 175.800 0.062 0.000 1.294 291 F CA 0.938 58.998 58.000 0.100 0.000 1.066 291 F CB 0.122 39.205 39.000 0.138 0.000 1.391 291 F HN 0.537 nan 8.300 nan 0.000 0.652 292 D N 3.853 123.979 120.400 -0.458 0.000 2.769 292 D HA -0.016 4.566 4.640 -0.096 0.000 0.219 292 D C 0.224 175.832 176.300 -1.152 0.000 1.245 292 D CA -0.343 53.166 54.000 -0.818 0.000 0.801 292 D CB 1.680 42.257 40.800 -0.371 0.000 1.598 292 D HN 0.548 nan 8.370 nan 0.000 0.485 293 E N 1.512 120.680 120.200 -1.720 0.000 2.153 293 E HA -0.107 4.186 4.350 -0.096 0.000 0.194 293 E C 0.362 176.699 176.600 -0.439 0.000 0.988 293 E CA 0.931 56.527 56.400 -1.340 0.000 0.811 293 E CB 0.243 29.101 29.700 -1.404 0.000 0.746 293 E HN 0.277 nan 8.360 nan 0.000 0.466 294 N N 0.465 118.954 118.700 -0.351 0.000 2.380 294 N HA 0.159 4.842 4.740 -0.096 0.000 0.255 294 N C -0.632 174.815 175.510 -0.105 0.000 1.158 294 N CA 0.145 53.091 53.050 -0.173 0.000 0.878 294 N CB 1.038 39.433 38.487 -0.154 0.000 1.138 294 N HN 0.054 nan 8.380 nan 0.000 0.509 295 A N 1.080 123.864 122.820 -0.060 0.000 2.466 295 A HA 0.118 4.381 4.320 -0.096 0.000 0.238 295 A C 0.559 178.180 177.584 0.061 0.000 1.074 295 A CA -0.035 51.997 52.037 -0.008 0.000 0.774 295 A CB 0.494 19.519 19.000 0.043 0.000 1.015 295 A HN 0.178 nan 8.150 nan 0.000 0.498 296 K N 1.046 121.454 120.400 0.014 0.000 2.401 296 K HA 0.278 4.540 4.320 -0.096 0.000 0.278 296 K C 0.657 177.431 176.600 0.289 0.000 1.018 296 K CA 0.469 56.823 56.287 0.113 0.000 0.981 296 K CB 0.440 33.004 32.500 0.107 0.000 0.933 296 K HN 0.852 nan 8.250 nan 0.000 0.477 297 T N -0.801 113.957 114.554 0.341 0.000 2.927 297 T HA 0.731 5.023 4.350 -0.096 0.000 0.281 297 T C 0.443 175.416 174.700 0.455 0.000 0.998 297 T CA -0.624 61.740 62.100 0.440 0.000 1.019 297 T CB 1.829 70.841 68.868 0.239 0.000 1.061 297 T HN 0.647 nan 8.240 nan 0.000 0.518 298 G N 0.051 109.077 108.800 0.377 0.000 2.706 298 G HA2 0.640 4.542 3.960 -0.096 0.000 0.307 298 G HA3 0.640 4.542 3.960 -0.096 0.000 0.307 298 G C -1.907 173.076 174.900 0.137 0.000 1.307 298 G CA -0.890 44.280 45.100 0.117 0.000 0.790 298 G HN 1.108 nan 8.290 nan 0.000 0.503 299 Q N -1.636 118.192 119.800 0.045 0.000 2.391 299 Q HA 0.744 5.027 4.340 -0.096 0.000 0.279 299 Q C -1.380 174.664 176.000 0.073 0.000 1.028 299 Q CA -0.938 54.921 55.803 0.093 0.000 0.836 299 Q CB 2.131 30.902 28.738 0.055 0.000 1.414 299 Q HN 1.792 nan 8.270 nan 0.000 0.397 300 A N 0.907 123.823 122.820 0.159 0.000 2.612 300 A HA 0.867 5.129 4.320 -0.096 0.000 0.293 300 A C -0.752 176.968 177.584 0.226 0.000 1.075 300 A CA -0.073 52.074 52.037 0.183 0.000 0.680 300 A CB 1.830 20.974 19.000 0.240 0.000 1.279 300 A HN 0.989 nan 8.150 nan 0.000 0.411 301 T N -2.081 112.584 114.554 0.186 0.000 2.883 301 T HA 0.572 4.864 4.350 -0.096 0.000 0.284 301 T C 0.897 175.759 174.700 0.269 0.000 1.041 301 T CA 0.075 62.270 62.100 0.157 0.000 1.007 301 T CB 0.732 69.629 68.868 0.048 0.000 1.220 301 T HN 0.807 nan 8.240 nan 0.000 0.552 302 V N 1.022 121.082 119.914 0.244 0.000 2.358 302 V HA -0.047 4.016 4.120 -0.096 0.000 0.246 302 V C 3.144 179.320 176.094 0.136 0.000 1.047 302 V CA 2.248 64.691 62.300 0.240 0.000 1.035 302 V CB -1.620 30.315 31.823 0.186 0.000 0.658 302 V HN 1.051 nan 8.190 nan 0.000 0.452 303 A N 0.972 123.846 122.820 0.090 0.000 1.877 303 A HA -0.220 4.042 4.320 -0.096 0.000 0.216 303 A C 2.556 180.170 177.584 0.050 0.000 1.186 303 A CA 2.457 54.528 52.037 0.056 0.000 0.620 303 A CB -0.777 18.244 19.000 0.035 0.000 0.822 303 A HN 0.684 nan 8.150 nan 0.000 0.443 304 S N -1.393 114.340 115.700 0.056 0.000 2.406 304 S HA 0.370 4.782 4.470 -0.096 0.000 0.228 304 S C 1.314 175.937 174.600 0.038 0.000 1.020 304 S CA 1.041 59.263 58.200 0.037 0.000 0.965 304 S CB -1.073 62.143 63.200 0.027 0.000 0.798 304 S HN 2.170 nan 8.310 nan 0.000 0.488 305 G N 0.729 109.573 108.800 0.074 0.000 2.781 305 G HA2 -0.127 3.775 3.960 -0.096 0.000 0.683 305 G HA3 -0.127 3.775 3.960 -0.096 0.000 0.683 305 G C -0.679 174.240 174.900 0.032 0.000 1.390 305 G CA -0.398 44.734 45.100 0.054 0.000 0.850 305 G HN 0.577 nan 8.290 nan 0.000 0.557 306 I N 2.178 122.745 120.570 -0.005 0.000 2.385 306 I HA 0.338 4.450 4.170 -0.096 0.000 0.294 306 I C -1.558 174.538 176.117 -0.035 0.000 0.988 306 I CA -2.059 59.223 61.300 -0.029 0.000 1.265 306 I CB 1.802 39.757 38.000 -0.074 0.000 1.388 306 I HN 0.334 nan 8.210 nan 0.000 0.480 307 P HA 0.103 nan 4.420 nan 0.000 0.271 307 P C -0.711 176.650 177.300 0.103 0.000 1.244 307 P CA -0.444 62.627 63.100 -0.049 0.000 0.793 307 P CB 0.444 32.005 31.700 -0.232 0.000 0.984 308 A N 0.534 123.428 122.820 0.123 0.000 2.425 308 A HA 0.476 4.738 4.320 -0.096 0.000 0.249 308 A C 1.425 179.153 177.584 0.241 0.000 1.084 308 A CA 0.538 52.654 52.037 0.132 0.000 0.781 308 A CB -1.216 17.828 19.000 0.074 0.000 1.019 308 A HN 0.852 nan 8.150 nan 0.000 0.490 309 G N 0.200 109.082 108.800 0.137 0.000 2.225 309 G HA2 -0.254 3.648 3.960 -0.096 0.000 0.254 309 G HA3 -0.254 3.648 3.960 -0.096 0.000 0.254 309 G C -0.086 174.812 174.900 -0.003 0.000 0.988 309 G CA 0.530 45.661 45.100 0.053 0.000 0.625 309 G HN 0.785 nan 8.290 nan 0.000 0.527 310 W N 1.042 122.327 121.300 -0.025 0.000 2.516 310 W HA 0.816 5.416 4.660 -0.100 0.000 0.343 310 W C 0.671 177.145 176.519 -0.074 0.000 1.094 310 W CA -0.625 56.708 57.345 -0.020 0.000 1.250 310 W CB 0.972 30.434 29.460 0.003 0.000 1.308 310 W HN 0.344 nan 8.180 nan 0.000 0.588 311 M N 1.268 120.970 119.600 0.171 0.000 2.501 311 M HA 0.802 5.225 4.480 -0.096 0.000 0.293 311 M C -0.217 176.092 176.300 0.015 0.000 1.192 311 M CA -0.922 54.363 55.300 -0.026 0.000 0.886 311 M CB 1.957 34.541 32.600 -0.026 0.000 1.710 311 M HN 0.499 nan 8.290 nan 0.000 0.457 312 G N 2.334 111.044 108.800 -0.150 0.000 2.339 312 G HA2 0.568 4.471 3.960 -0.096 0.000 0.287 312 G HA3 0.568 4.471 3.960 -0.096 0.000 0.287 312 G C -0.040 175.041 174.900 0.301 0.000 1.163 312 G CA -0.713 44.502 45.100 0.192 0.000 0.872 312 G HN 0.842 nan 8.290 nan 0.000 0.464 313 L N 1.106 122.484 121.223 0.258 0.000 2.749 313 L HA 0.327 4.610 4.340 -0.096 0.000 0.242 313 L C 0.141 177.213 176.870 0.336 0.000 1.103 313 L CA 0.064 54.987 54.840 0.139 0.000 0.906 313 L CB 0.670 42.459 42.059 -0.449 0.000 1.228 313 L HN 0.391 nan 8.230 nan 0.000 0.517 314 D N -0.789 119.896 120.400 0.474 0.000 2.559 314 D HA 0.330 4.912 4.640 -0.096 0.000 0.250 314 D C -0.764 175.794 176.300 0.429 0.000 1.135 314 D CA -0.413 53.860 54.000 0.455 0.000 0.955 314 D CB 2.308 43.396 40.800 0.481 0.000 1.442 314 D HN 0.072 nan 8.370 nan 0.000 0.471 315 C N 0.135 119.608 119.300 0.289 0.000 2.480 315 C HA 1.000 5.403 4.460 -0.096 0.000 0.358 315 C C 0.991 175.993 174.990 0.019 0.000 1.309 315 C CA -0.282 58.791 59.018 0.092 0.000 2.465 315 C CB 0.261 27.975 27.740 -0.043 0.000 2.379 315 C HN 0.475 nan 8.230 nan 0.000 0.642 316 G N 0.233 108.942 108.800 -0.151 0.000 2.613 316 G HA2 0.642 4.544 3.960 -0.096 0.000 0.303 316 G HA3 0.642 4.544 3.960 -0.096 0.000 0.303 316 G C -1.672 173.141 174.900 -0.145 0.000 1.312 316 G CA -0.835 44.204 45.100 -0.101 0.000 1.036 316 G HN 0.574 nan 8.290 nan 0.000 0.513 317 P HA -0.073 nan 4.420 nan 0.000 0.218 317 P C 1.127 178.342 177.300 -0.141 0.000 1.149 317 P CA 0.956 63.996 63.100 -0.099 0.000 0.817 317 P CB 0.403 32.066 31.700 -0.062 0.000 0.785 318 E N 0.031 120.132 120.200 -0.165 0.000 2.106 318 E HA -0.065 4.228 4.350 -0.096 0.000 0.192 318 E C 2.264 178.708 176.600 -0.261 0.000 0.984 318 E CA 0.900 57.193 56.400 -0.179 0.000 0.806 318 E CB -0.684 28.919 29.700 -0.162 0.000 0.750 318 E HN 0.241 nan 8.360 nan 0.000 0.458 319 S N 0.907 116.381 115.700 -0.377 0.000 2.345 319 S HA -0.103 4.309 4.470 -0.096 0.000 0.220 319 S C 2.172 176.299 174.600 -0.787 0.000 1.031 319 S CA 1.191 59.015 58.200 -0.626 0.000 0.996 319 S CB -0.237 62.540 63.200 -0.704 0.000 0.882 319 S HN 0.175 nan 8.310 nan 0.000 0.445 320 S N 1.510 116.900 115.700 -0.516 0.000 2.392 320 S HA -0.225 4.187 4.470 -0.096 0.000 0.232 320 S C 1.855 176.356 174.600 -0.165 0.000 1.041 320 S CA 1.678 59.713 58.200 -0.276 0.000 1.026 320 S CB -0.346 62.788 63.200 -0.110 0.000 0.845 320 S HN 0.579 nan 8.310 nan 0.000 0.465 321 K N 1.264 121.562 120.400 -0.170 0.000 2.097 321 K HA -0.090 4.173 4.320 -0.096 0.000 0.206 321 K C 1.896 178.442 176.600 -0.089 0.000 1.049 321 K CA 1.165 57.389 56.287 -0.105 0.000 0.933 321 K CB -0.057 32.385 32.500 -0.097 0.000 0.717 321 K HN 0.207 nan 8.250 nan 0.000 0.442 322 K N -0.373 119.942 120.400 -0.141 0.000 2.103 322 K HA -0.107 4.155 4.320 -0.096 0.000 0.204 322 K C 2.159 178.787 176.600 0.046 0.000 1.052 322 K CA 0.932 57.174 56.287 -0.075 0.000 0.945 322 K CB -0.229 32.206 32.500 -0.109 0.000 0.722 322 K HN 0.160 nan 8.250 nan 0.000 0.443 323 Y N 1.391 121.621 120.300 -0.115 0.000 2.081 323 Y HA -0.230 4.344 4.550 0.041 0.000 0.280 323 Y C 2.627 178.452 175.900 -0.127 0.000 1.163 323 Y CA 0.772 58.787 58.100 -0.143 0.000 1.135 323 Y CB -1.292 37.065 38.460 -0.172 0.000 0.970 323 Y HN 0.071 nan 8.280 nan 0.000 0.498 324 A N 0.150 123.013 122.820 0.072 0.000 1.908 324 A HA -0.234 4.028 4.320 -0.096 0.000 0.218 324 A C 2.148 179.731 177.584 -0.002 0.000 1.181 324 A CA 1.890 53.934 52.037 0.012 0.000 0.627 324 A CB -0.766 18.232 19.000 -0.003 0.000 0.818 324 A HN 0.570 nan 8.150 nan 0.000 0.445 325 E N -0.314 119.885 120.200 -0.002 0.000 2.118 325 E HA -0.122 4.170 4.350 -0.096 0.000 0.195 325 E C 2.221 178.816 176.600 -0.008 0.000 0.992 325 E CA 1.009 57.404 56.400 -0.008 0.000 0.804 325 E CB -0.270 29.422 29.700 -0.012 0.000 0.741 325 E HN 0.654 nan 8.360 nan 0.000 0.458 326 A N 0.745 123.561 122.820 -0.008 0.000 1.930 326 A HA -0.068 4.195 4.320 -0.096 0.000 0.215 326 A C 2.462 180.026 177.584 -0.032 0.000 1.176 326 A CA 0.663 52.686 52.037 -0.024 0.000 0.632 326 A CB -0.394 18.582 19.000 -0.039 0.000 0.819 326 A HN 0.100 nan 8.150 nan 0.000 0.445 327 V N 0.056 119.945 119.914 -0.042 0.000 2.343 327 V HA -0.230 3.833 4.120 -0.096 0.000 0.247 327 V C 2.729 178.815 176.094 -0.013 0.000 1.051 327 V CA 2.498 64.773 62.300 -0.040 0.000 1.036 327 V CB -1.188 30.601 31.823 -0.056 0.000 0.654 327 V HN 0.603 nan 8.190 nan 0.000 0.451 328 T N -0.332 114.216 114.554 -0.010 0.000 2.803 328 T HA -0.199 4.093 4.350 -0.096 0.000 0.269 328 T C 1.956 176.657 174.700 0.001 0.000 1.052 328 T CA 1.352 63.450 62.100 -0.003 0.000 1.136 328 T CB -0.250 68.615 68.868 -0.005 0.000 0.864 328 T HN 0.461 nan 8.240 nan 0.000 0.467 329 R N 0.973 121.473 120.500 0.000 0.000 2.193 329 R HA 0.287 4.569 4.340 -0.096 0.000 0.213 329 R C 1.122 177.432 176.300 0.016 0.000 1.055 329 R CA 0.162 56.265 56.100 0.006 0.000 0.995 329 R CB -0.052 30.250 30.300 0.002 0.000 0.893 329 R HN 0.267 nan 8.270 nan 0.000 0.459 330 A N 1.347 124.179 122.820 0.020 0.000 2.401 330 A HA 0.112 4.375 4.320 -0.096 0.000 0.259 330 A C 0.428 178.035 177.584 0.039 0.000 1.103 330 A CA -0.035 52.027 52.037 0.042 0.000 0.789 330 A CB 0.548 19.576 19.000 0.046 0.000 1.035 330 A HN 0.167 nan 8.150 nan 0.000 0.491 331 K N -0.080 120.348 120.400 0.046 0.000 2.354 331 K HA 0.098 4.361 4.320 -0.096 0.000 0.194 331 K C 0.465 177.079 176.600 0.023 0.000 1.038 331 K CA 0.412 56.716 56.287 0.028 0.000 1.052 331 K CB 0.464 32.974 32.500 0.017 0.000 0.861 331 K HN 0.819 nan 8.250 nan 0.000 0.535 332 Q N 1.061 120.892 119.800 0.052 0.000 2.315 332 Q HA 0.436 4.718 4.340 -0.096 0.000 0.273 332 Q C -1.705 174.397 176.000 0.171 0.000 1.053 332 Q CA -0.566 55.256 55.803 0.032 0.000 0.817 332 Q CB 1.630 30.287 28.738 -0.136 0.000 1.326 332 Q HN 0.025 nan 8.270 nan 0.000 0.423 333 I N 3.201 123.862 120.570 0.151 0.000 2.499 333 I HA 0.436 4.548 4.170 -0.096 0.000 0.288 333 I C -1.009 175.256 176.117 0.247 0.000 1.048 333 I CA -1.112 60.314 61.300 0.210 0.000 1.062 333 I CB 2.282 40.353 38.000 0.118 0.000 1.238 333 I HN 0.356 nan 8.210 nan 0.000 0.426 334 V N 5.170 125.296 119.914 0.354 0.000 2.350 334 V HA 0.308 4.371 4.120 -0.096 0.000 0.285 334 V C -1.229 175.062 176.094 0.327 0.000 1.014 334 V CA -0.379 62.127 62.300 0.344 0.000 0.831 334 V CB 1.719 33.820 31.823 0.463 0.000 1.000 334 V HN 0.655 nan 8.190 nan 0.000 0.433 335 W N 6.656 128.002 121.300 0.077 0.000 2.318 335 W HA 0.530 5.073 4.660 -0.194 0.000 0.315 335 W C -0.603 175.926 176.519 0.018 0.000 1.033 335 W CA -1.249 56.105 57.345 0.016 0.000 1.275 335 W CB 1.007 30.454 29.460 -0.022 0.000 1.250 335 W HN 0.471 nan 8.180 nan 0.000 0.421 336 N N 3.748 122.661 118.700 0.355 0.000 2.399 336 N HA 0.560 5.242 4.740 -0.096 0.000 0.280 336 N C -0.413 175.169 175.510 0.120 0.000 1.008 336 N CA 0.438 53.555 53.050 0.111 0.000 0.894 336 N CB 1.898 40.442 38.487 0.095 0.000 1.273 336 N HN 0.755 nan 8.380 nan 0.000 0.486 337 G N 3.249 112.027 108.800 -0.036 0.000 2.907 337 G HA2 -0.133 3.770 3.960 -0.096 0.000 0.686 337 G HA3 -0.133 3.770 3.960 -0.096 0.000 0.686 337 G C -3.214 171.730 174.900 0.073 0.000 1.115 337 G CA -1.036 44.071 45.100 0.012 0.000 0.760 337 G HN 0.396 nan 8.290 nan 0.000 0.620 338 P HA 0.495 nan 4.420 nan 0.000 0.278 338 P C 0.967 178.350 177.300 0.139 0.000 1.258 338 P CA 0.185 63.269 63.100 -0.027 0.000 0.811 338 P CB 1.525 33.056 31.700 -0.281 0.000 1.063 339 V N -2.688 117.342 119.914 0.195 0.000 3.483 339 V HA 0.629 4.692 4.120 -0.096 0.000 0.301 339 V C 0.480 176.726 176.094 0.254 0.000 1.389 339 V CA 0.501 62.926 62.300 0.208 0.000 1.101 339 V CB -0.330 31.613 31.823 0.199 0.000 0.971 339 V HN 0.738 nan 8.190 nan 0.000 0.434 340 G N -0.802 108.160 108.800 0.269 0.000 2.559 340 G HA2 0.464 4.366 3.960 -0.096 0.000 0.291 340 G HA3 0.464 4.366 3.960 -0.096 0.000 0.291 340 G C -1.122 173.985 174.900 0.344 0.000 1.424 340 G CA -0.216 45.079 45.100 0.326 0.000 0.786 340 G HN 0.206 nan 8.290 nan 0.000 0.485 341 V N 2.436 122.537 119.914 0.310 0.000 2.054 341 V HA 0.109 4.171 4.120 -0.096 0.000 0.243 341 V C 1.450 177.703 176.094 0.265 0.000 1.480 341 V CA 0.341 62.744 62.300 0.170 0.000 1.440 341 V CB -1.803 29.960 31.823 -0.099 0.000 1.489 341 V HN 0.636 nan 8.190 nan 0.000 0.502 342 F N 0.441 120.453 119.950 0.103 0.000 2.546 342 F HA -0.052 4.443 4.527 -0.054 0.000 0.298 342 F C 1.701 177.571 175.800 0.117 0.000 1.120 342 F CA 0.548 58.659 58.000 0.185 0.000 1.456 342 F CB -0.277 38.864 39.000 0.236 0.000 1.088 342 F HN 0.331 nan 8.300 nan 0.000 0.572 343 E N 0.440 120.322 120.200 -0.531 0.000 2.130 343 E HA -0.160 4.132 4.350 -0.096 0.000 0.196 343 E C -0.010 176.572 176.600 -0.031 0.000 0.998 343 E CA 1.267 57.375 56.400 -0.487 0.000 0.806 343 E CB -0.225 29.106 29.700 -0.614 0.000 0.738 343 E HN 0.423 nan 8.360 nan 0.000 0.459 344 W N 0.962 122.314 121.300 0.087 0.000 2.391 344 W HA 0.286 4.896 4.660 -0.083 0.000 0.311 344 W C 1.232 177.844 176.519 0.155 0.000 1.087 344 W CA -1.438 55.995 57.345 0.148 0.000 1.209 344 W CB 0.574 30.203 29.460 0.283 0.000 1.273 344 W HN 0.080 nan 8.180 nan 0.000 0.482 345 E N 2.562 122.927 120.200 0.274 0.000 2.118 345 E HA -0.192 4.101 4.350 -0.096 0.000 0.195 345 E C 2.001 178.613 176.600 0.020 0.000 0.992 345 E CA 1.912 58.401 56.400 0.148 0.000 0.804 345 E CB 0.214 29.966 29.700 0.087 0.000 0.741 345 E HN 0.489 nan 8.360 nan 0.000 0.458 346 A N -0.087 122.615 122.820 -0.198 0.000 2.076 346 A HA -0.128 4.134 4.320 -0.096 0.000 0.220 346 A C 1.144 178.326 177.584 -0.671 0.000 1.160 346 A CA 1.034 52.717 52.037 -0.590 0.000 0.653 346 A CB -0.395 17.968 19.000 -1.062 0.000 0.801 346 A HN 0.369 nan 8.150 nan 0.000 0.455 347 F N -2.335 117.777 119.950 0.271 0.000 2.764 347 F HA 0.488 4.954 4.527 -0.101 0.000 0.310 347 F C 1.598 177.580 175.800 0.303 0.000 1.124 347 F CA 0.235 58.408 58.000 0.289 0.000 1.252 347 F CB 0.403 39.603 39.000 0.334 0.000 1.010 347 F HN 0.155 nan 8.300 nan 0.000 0.518 348 A N 0.067 123.107 122.820 0.366 0.000 2.140 348 A HA 0.128 4.390 4.320 -0.096 0.000 0.209 348 A C 2.149 179.920 177.584 0.313 0.000 1.181 348 A CA 0.115 52.397 52.037 0.408 0.000 0.824 348 A CB -0.118 19.122 19.000 0.400 0.000 0.879 348 A HN 0.263 nan 8.150 nan 0.000 0.480 349 R N -0.172 120.454 120.500 0.210 0.000 2.127 349 R HA -0.112 4.170 4.340 -0.096 0.000 0.238 349 R C 2.233 178.617 176.300 0.139 0.000 1.134 349 R CA 1.238 57.415 56.100 0.128 0.000 0.975 349 R CB -0.421 29.930 30.300 0.084 0.000 0.865 349 R HN 0.501 nan 8.270 nan 0.000 0.447 350 G N -0.166 108.751 108.800 0.194 0.000 2.402 350 G HA2 -0.226 3.676 3.960 -0.096 0.000 0.216 350 G HA3 -0.226 3.676 3.960 -0.096 0.000 0.216 350 G C 1.335 176.386 174.900 0.251 0.000 1.162 350 G CA 1.074 46.294 45.100 0.200 0.000 0.777 350 G HN 0.227 nan 8.290 nan 0.000 0.539 351 T N 0.834 115.582 114.554 0.324 0.000 2.777 351 T HA -0.038 4.255 4.350 -0.096 0.000 0.266 351 T C 2.354 177.308 174.700 0.422 0.000 1.040 351 T CA 1.310 63.664 62.100 0.424 0.000 1.141 351 T CB -0.102 69.015 68.868 0.415 0.000 0.868 351 T HN 0.305 nan 8.240 nan 0.000 0.444 352 K N 1.261 121.787 120.400 0.211 0.000 2.062 352 K HA 0.119 4.381 4.320 -0.096 0.000 0.205 352 K C 2.725 179.296 176.600 -0.048 0.000 1.051 352 K CA 1.075 57.276 56.287 -0.145 0.000 0.941 352 K CB -0.282 32.060 32.500 -0.265 0.000 0.719 352 K HN 0.267 nan 8.250 nan 0.000 0.440 353 A N 1.877 124.713 122.820 0.027 0.000 1.877 353 A HA -0.171 4.091 4.320 -0.096 0.000 0.216 353 A C 2.149 179.758 177.584 0.042 0.000 1.186 353 A CA 1.235 53.285 52.037 0.021 0.000 0.620 353 A CB -0.553 18.465 19.000 0.029 0.000 0.822 353 A HN 0.202 nan 8.150 nan 0.000 0.443 354 L N -1.263 120.011 121.223 0.085 0.000 2.056 354 L HA -0.094 4.189 4.340 -0.096 0.000 0.207 354 L C 2.416 179.339 176.870 0.089 0.000 1.078 354 L CA 2.634 57.479 54.840 0.008 0.000 0.749 354 L CB -0.671 41.305 42.059 -0.138 0.000 0.901 354 L HN 0.450 nan 8.230 nan 0.000 0.433 355 M N -0.372 119.408 119.600 0.300 0.000 2.159 355 M HA -0.193 4.229 4.480 -0.096 0.000 0.263 355 M C 1.694 178.090 176.300 0.160 0.000 1.063 355 M CA 1.679 57.204 55.300 0.376 0.000 1.110 355 M CB -0.640 32.228 32.600 0.446 0.000 1.374 355 M HN 0.283 nan 8.290 nan 0.000 0.411 356 D N 0.100 120.534 120.400 0.056 0.000 2.104 356 D HA -0.179 4.403 4.640 -0.096 0.000 0.194 356 D C 1.920 178.237 176.300 0.028 0.000 0.994 356 D CA 1.444 55.454 54.000 0.017 0.000 0.830 356 D CB -0.419 40.367 40.800 -0.022 0.000 0.959 356 D HN 0.451 nan 8.370 nan 0.000 0.452 357 E N 0.541 120.755 120.200 0.024 0.000 2.085 357 E HA -0.106 4.186 4.350 -0.096 0.000 0.194 357 E C 2.484 179.099 176.600 0.025 0.000 0.994 357 E CA 0.425 56.832 56.400 0.012 0.000 0.801 357 E CB -0.392 29.303 29.700 -0.008 0.000 0.743 357 E HN 0.197 nan 8.360 nan 0.000 0.453 358 V N 1.240 121.185 119.914 0.052 0.000 2.307 358 V HA -0.199 3.864 4.120 -0.096 0.000 0.245 358 V C 2.621 178.765 176.094 0.084 0.000 1.045 358 V CA 1.176 63.526 62.300 0.083 0.000 1.024 358 V CB -0.530 31.403 31.823 0.183 0.000 0.651 358 V HN 0.041 nan 8.190 nan 0.000 0.449 359 V N 0.065 120.034 119.914 0.092 0.000 2.231 359 V HA -0.349 3.713 4.120 -0.096 0.000 0.248 359 V C 2.495 178.614 176.094 0.042 0.000 1.054 359 V CA 2.357 64.697 62.300 0.066 0.000 1.015 359 V CB -0.763 31.097 31.823 0.062 0.000 0.638 359 V HN 0.545 nan 8.190 nan 0.000 0.444 360 K N 0.004 120.423 120.400 0.032 0.000 2.103 360 K HA -0.200 4.062 4.320 -0.096 0.000 0.207 360 K C 2.283 178.895 176.600 0.020 0.000 1.048 360 K CA 1.527 57.826 56.287 0.020 0.000 0.930 360 K CB -0.483 32.024 32.500 0.012 0.000 0.716 360 K HN 0.508 nan 8.250 nan 0.000 0.444 361 A N 1.204 124.038 122.820 0.024 0.000 1.908 361 A HA -0.177 4.085 4.320 -0.096 0.000 0.218 361 A C 2.244 179.842 177.584 0.024 0.000 1.181 361 A CA 2.164 54.214 52.037 0.022 0.000 0.627 361 A CB -1.054 17.961 19.000 0.025 0.000 0.818 361 A HN 0.288 nan 8.150 nan 0.000 0.445 362 T N 0.306 114.879 114.554 0.031 0.000 2.803 362 T HA -0.124 4.169 4.350 -0.096 0.000 0.269 362 T C 2.119 176.832 174.700 0.021 0.000 1.052 362 T CA 1.735 63.852 62.100 0.028 0.000 1.136 362 T CB -0.322 68.565 68.868 0.031 0.000 0.864 362 T HN 0.507 nan 8.240 nan 0.000 0.467 363 S N 1.516 117.227 115.700 0.019 0.000 2.406 363 S HA -0.066 4.346 4.470 -0.096 0.000 0.228 363 S C 1.831 176.437 174.600 0.011 0.000 1.020 363 S CA 0.650 58.858 58.200 0.014 0.000 0.965 363 S CB -0.169 63.039 63.200 0.013 0.000 0.798 363 S HN 0.695 nan 8.310 nan 0.000 0.488 364 R N 1.032 121.538 120.500 0.011 0.000 2.363 364 R HA 0.399 4.681 4.340 -0.096 0.000 0.236 364 R C 1.106 177.411 176.300 0.008 0.000 0.966 364 R CA 0.595 56.700 56.100 0.008 0.000 1.100 364 R CB -0.520 29.785 30.300 0.007 0.000 1.125 364 R HN 0.241 nan 8.270 nan 0.000 0.514 365 G N 0.095 108.901 108.800 0.010 0.000 2.157 365 G HA2 -0.313 3.589 3.960 -0.096 0.000 0.239 365 G HA3 -0.313 3.589 3.960 -0.096 0.000 0.239 365 G C 0.213 175.118 174.900 0.010 0.000 0.982 365 G CA -0.109 44.996 45.100 0.009 0.000 0.650 365 G HN 0.485 nan 8.290 nan 0.000 0.527 366 C N 1.940 121.248 119.300 0.014 0.000 2.676 366 C HA 0.532 4.934 4.460 -0.096 0.000 0.416 366 C C 1.170 176.172 174.990 0.019 0.000 1.299 366 C CA -0.880 58.148 59.018 0.017 0.000 2.048 366 C CB -0.612 27.141 27.740 0.023 0.000 2.713 366 C HN 0.387 nan 8.230 nan 0.000 0.624 367 I N 6.353 126.931 120.570 0.014 0.000 2.322 367 I HA 0.226 4.338 4.170 -0.096 0.000 0.292 367 I C 0.729 176.860 176.117 0.022 0.000 1.060 367 I CA 0.527 61.836 61.300 0.015 0.000 1.309 367 I CB 0.160 38.153 38.000 -0.012 0.000 1.415 367 I HN 0.811 nan 8.210 nan 0.000 0.492 368 T N 5.071 119.637 114.554 0.022 0.000 2.833 368 T HA 0.710 5.003 4.350 -0.096 0.000 0.297 368 T C -0.343 174.355 174.700 -0.004 0.000 1.015 368 T CA -0.571 61.553 62.100 0.040 0.000 0.963 368 T CB 1.210 70.116 68.868 0.064 0.000 0.955 368 T HN 0.286 nan 8.240 nan 0.000 0.449 369 I N 4.611 125.191 120.570 0.017 0.000 2.362 369 I HA 0.428 4.540 4.170 -0.096 0.000 0.289 369 I C -0.483 175.655 176.117 0.035 0.000 0.994 369 I CA -1.084 60.184 61.300 -0.052 0.000 1.158 369 I CB 1.247 39.175 38.000 -0.121 0.000 1.315 369 I HN 0.463 nan 8.210 nan 0.000 0.451 370 I N 4.546 125.080 120.570 -0.061 0.000 2.648 370 I HA 0.546 4.659 4.170 -0.096 0.000 0.304 370 I C 0.797 176.839 176.117 -0.125 0.000 1.009 370 I CA -0.227 61.015 61.300 -0.097 0.000 1.114 370 I CB 1.492 39.391 38.000 -0.168 0.000 1.293 370 I HN 0.649 nan 8.210 nan 0.000 0.449 371 G N 2.500 111.200 108.800 -0.165 0.000 3.434 371 G HA2 0.788 4.691 3.960 -0.096 0.000 0.197 371 G HA3 0.788 4.691 3.960 -0.096 0.000 0.197 371 G C -0.155 174.654 174.900 -0.153 0.000 1.559 371 G CA -0.051 45.001 45.100 -0.082 0.000 0.852 371 G HN 0.989 nan 8.290 nan 0.000 0.682 383 N N -0.392 118.511 118.700 0.339 0.000 2.453 383 N HA 0.187 4.870 4.740 -0.096 0.000 0.267 383 N C -0.088 175.506 175.510 0.140 0.000 1.482 383 N CA 0.296 53.458 53.050 0.186 0.000 0.841 383 N CB 1.100 39.683 38.487 0.161 0.000 1.408 383 N HN -0.184 nan 8.380 nan 0.000 0.490 384 T N 0.083 114.718 114.554 0.136 0.000 3.306 384 T HA 0.099 4.391 4.350 -0.096 0.000 0.187 384 T C 0.871 175.596 174.700 0.042 0.000 0.759 384 T CA 0.639 62.797 62.100 0.097 0.000 2.541 384 T CB -0.013 68.912 68.868 0.094 0.000 1.975 384 T HN 0.238 nan 8.240 nan 0.000 0.370 385 E N 0.724 120.926 120.200 0.003 0.000 4.711 385 E HA -0.270 4.022 4.350 -0.096 0.000 0.183 385 E C 1.077 177.672 176.600 -0.008 0.000 1.334 385 E CA 1.862 58.251 56.400 -0.019 0.000 2.263 385 E CB -1.363 28.332 29.700 -0.009 0.000 1.886 385 E HN 0.768 nan 8.360 nan 0.000 0.347 386 D N -0.312 120.094 120.400 0.011 0.000 2.350 386 D HA -0.007 4.576 4.640 -0.096 0.000 0.213 386 D C 1.110 177.421 176.300 0.019 0.000 1.031 386 D CA 0.329 54.338 54.000 0.015 0.000 0.861 386 D CB 0.185 40.997 40.800 0.020 0.000 0.926 386 D HN 0.063 nan 8.370 nan 0.000 0.520 387 K N 0.882 121.297 120.400 0.025 0.000 2.404 387 K HA 0.151 4.413 4.320 -0.096 0.000 0.194 387 K C 0.869 177.488 176.600 0.032 0.000 1.023 387 K CA -0.032 56.276 56.287 0.034 0.000 1.094 387 K CB 0.678 33.208 32.500 0.050 0.000 0.841 387 K HN 0.315 nan 8.250 nan 0.000 0.523 388 V N -4.292 115.630 119.914 0.014 0.000 3.158 388 V HA 0.417 4.479 4.120 -0.096 0.000 0.311 388 V C 1.157 177.233 176.094 -0.030 0.000 1.181 388 V CA -0.805 61.497 62.300 0.003 0.000 1.054 388 V CB 1.817 33.643 31.823 0.004 0.000 1.085 388 V HN -0.132 nan 8.190 nan 0.000 0.446 389 S N -0.006 115.667 115.700 -0.046 0.000 2.356 389 S HA -0.062 4.350 4.470 -0.096 0.000 0.223 389 S C 0.493 174.935 174.600 -0.263 0.000 1.032 389 S CA 2.203 60.355 58.200 -0.079 0.000 1.005 389 S CB -0.424 62.760 63.200 -0.026 0.000 0.867 389 S HN 1.079 nan 8.310 nan 0.000 0.449 390 H N -0.139 118.638 119.070 -0.488 0.000 3.224 390 H HA 0.475 4.974 4.556 -0.096 0.000 0.331 390 H C -1.582 173.532 175.328 -0.356 0.000 1.002 390 H CA -0.625 55.022 56.048 -0.668 0.000 1.473 390 H CB 0.705 29.684 29.762 -1.306 0.000 1.830 390 H HN -0.101 nan 8.280 nan 0.000 0.485 391 V N 4.254 123.872 119.914 -0.494 0.000 2.406 391 V HA 0.291 4.353 4.120 -0.096 0.000 0.272 391 V C 0.654 176.343 176.094 -0.675 0.000 1.043 391 V CA -0.394 61.641 62.300 -0.442 0.000 0.915 391 V CB 1.086 32.772 31.823 -0.228 0.000 0.988 391 V HN 0.811 nan 8.190 nan 0.000 0.466 392 S N 3.073 118.440 115.700 -0.555 0.000 2.562 392 S HA 0.245 4.657 4.470 -0.096 0.000 0.275 392 S C 1.314 175.908 174.600 -0.010 0.000 1.281 392 S CA 0.046 58.065 58.200 -0.303 0.000 1.045 392 S CB 1.207 64.473 63.200 0.110 0.000 0.962 392 S HN 0.999 nan 8.310 nan 0.000 0.503 393 T N 1.129 115.776 114.554 0.156 0.000 3.129 393 T HA 0.288 4.580 4.350 -0.096 0.000 0.251 393 T C 0.681 175.511 174.700 0.218 0.000 1.117 393 T CA 0.156 62.364 62.100 0.180 0.000 1.034 393 T CB -0.002 69.000 68.868 0.224 0.000 0.968 393 T HN 0.625 nan 8.240 nan 0.000 0.526 394 G N -0.344 108.648 108.800 0.321 0.000 2.938 394 G HA2 0.556 4.458 3.960 -0.096 0.000 0.308 394 G HA3 0.556 4.458 3.960 -0.096 0.000 0.308 394 G C 0.696 175.628 174.900 0.053 0.000 1.422 394 G CA -0.259 44.890 45.100 0.083 0.000 1.071 394 G HN 0.251 nan 8.290 nan 0.000 0.530 395 G N 1.942 110.733 108.800 -0.015 0.000 2.454 395 G HA2 0.122 4.024 3.960 -0.096 0.000 0.214 395 G HA3 0.122 4.024 3.960 -0.096 0.000 0.214 395 G C 1.736 176.556 174.900 -0.132 0.000 1.217 395 G CA 1.287 46.361 45.100 -0.043 0.000 0.799 395 G HN 0.814 nan 8.290 nan 0.000 0.538 396 G N 1.104 109.799 108.800 -0.175 0.000 2.418 396 G HA2 0.049 3.952 3.960 -0.096 0.000 0.217 396 G HA3 0.049 3.952 3.960 -0.096 0.000 0.217 396 G C 2.068 176.571 174.900 -0.661 0.000 1.158 396 G CA 1.686 46.611 45.100 -0.291 0.000 0.771 396 G HN 0.656 nan 8.290 nan 0.000 0.545 397 A N 1.370 123.670 122.820 -0.867 0.000 1.865 397 A HA -0.079 4.184 4.320 -0.096 0.000 0.217 397 A C 2.760 180.009 177.584 -0.559 0.000 1.191 397 A CA 2.853 54.314 52.037 -0.960 0.000 0.623 397 A CB -0.943 17.507 19.000 -0.916 0.000 0.826 397 A HN 0.854 nan 8.150 nan 0.000 0.444 398 S N -0.701 114.770 115.700 -0.381 0.000 2.447 398 S HA -0.065 4.347 4.470 -0.096 0.000 0.233 398 S C 1.792 176.199 174.600 -0.321 0.000 1.006 398 S CA 1.272 59.270 58.200 -0.336 0.000 0.957 398 S CB -0.485 62.510 63.200 -0.341 0.000 0.773 398 S HN 0.400 nan 8.310 nan 0.000 0.507 399 L N 1.369 122.448 121.223 -0.239 0.000 2.156 399 L HA 0.119 4.402 4.340 -0.096 0.000 0.208 399 L C 2.473 179.258 176.870 -0.142 0.000 1.095 399 L CA 1.569 56.316 54.840 -0.154 0.000 0.770 399 L CB -0.321 41.663 42.059 -0.124 0.000 0.914 399 L HN 0.290 nan 8.230 nan 0.000 0.439 400 E N -0.706 119.381 120.200 -0.188 0.000 2.216 400 E HA -0.139 4.154 4.350 -0.096 0.000 0.192 400 E C 2.226 178.767 176.600 -0.097 0.000 0.988 400 E CA 0.571 56.895 56.400 -0.127 0.000 0.834 400 E CB 0.006 29.631 29.700 -0.126 0.000 0.772 400 E HN 0.506 nan 8.360 nan 0.000 0.479 401 L N 0.779 121.921 121.223 -0.135 0.000 2.017 401 L HA -0.192 4.090 4.340 -0.096 0.000 0.208 401 L C 2.397 179.228 176.870 -0.064 0.000 1.073 401 L CA 1.136 55.920 54.840 -0.093 0.000 0.745 401 L CB -0.220 41.744 42.059 -0.157 0.000 0.894 401 L HN 0.200 nan 8.230 nan 0.000 0.432 402 L N -0.653 120.513 121.223 -0.095 0.000 2.141 402 L HA -0.196 4.086 4.340 -0.096 0.000 0.209 402 L C 1.946 178.817 176.870 0.002 0.000 1.094 402 L CA 1.068 55.898 54.840 -0.017 0.000 0.763 402 L CB -0.445 41.610 42.059 -0.006 0.000 0.908 402 L HN 0.306 nan 8.230 nan 0.000 0.437 403 E N 0.257 120.445 120.200 -0.019 0.000 2.485 403 E HA 0.017 4.309 4.350 -0.096 0.000 0.194 403 E C 1.371 177.971 176.600 0.001 0.000 1.098 403 E CA 0.464 56.860 56.400 -0.007 0.000 0.878 403 E CB -0.033 29.657 29.700 -0.017 0.000 0.939 403 E HN 0.554 nan 8.360 nan 0.000 0.503 404 G N 2.147 110.950 108.800 0.005 0.000 2.166 404 G HA2 -0.349 3.553 3.960 -0.096 0.000 0.260 404 G HA3 -0.349 3.553 3.960 -0.096 0.000 0.260 404 G C 0.291 175.196 174.900 0.009 0.000 0.986 404 G CA 0.567 45.675 45.100 0.014 0.000 0.683 404 G HN 0.228 nan 8.290 nan 0.000 0.527 405 K N -0.686 119.713 120.400 -0.001 0.000 2.132 405 K HA 0.498 4.760 4.320 -0.096 0.000 0.240 405 K C 0.628 177.231 176.600 0.005 0.000 1.036 405 K CA -0.560 55.727 56.287 -0.001 0.000 0.888 405 K CB 1.004 33.499 32.500 -0.008 0.000 1.071 405 K HN -0.006 nan 8.250 nan 0.000 0.502 406 V N 2.712 122.630 119.914 0.006 0.000 2.461 406 V HA 0.087 4.149 4.120 -0.096 0.000 0.275 406 V C -0.001 176.100 176.094 0.012 0.000 1.047 406 V CA -0.282 62.024 62.300 0.010 0.000 0.955 406 V CB 0.606 32.433 31.823 0.006 0.000 0.988 406 V HN 0.450 nan 8.190 nan 0.000 0.471 407 L N 8.694 129.931 121.223 0.022 0.000 2.288 407 L HA 0.262 4.545 4.340 -0.096 0.000 0.283 407 L C -1.399 175.482 176.870 0.017 0.000 1.072 407 L CA -1.525 53.330 54.840 0.025 0.000 0.862 407 L CB 1.160 43.249 42.059 0.050 0.000 1.245 407 L HN 0.489 nan 8.230 nan 0.000 0.432 408 P HA -0.181 nan 4.420 nan 0.000 0.216 408 P C 1.571 178.874 177.300 0.005 0.000 1.150 408 P CA 1.211 64.302 63.100 -0.015 0.000 0.843 408 P CB 0.303 31.971 31.700 -0.053 0.000 0.787 409 G N -0.775 108.029 108.800 0.007 0.000 2.432 409 G HA2 -0.186 3.716 3.960 -0.096 0.000 0.219 409 G HA3 -0.186 3.716 3.960 -0.096 0.000 0.219 409 G C 1.516 176.459 174.900 0.073 0.000 1.135 409 G CA 0.593 45.718 45.100 0.041 0.000 0.767 409 G HN 0.192 nan 8.290 nan 0.000 0.550 410 V N 0.565 120.522 119.914 0.071 0.000 2.407 410 V HA -0.066 3.997 4.120 -0.096 0.000 0.245 410 V C 2.321 178.451 176.094 0.061 0.000 1.041 410 V CA 1.925 64.273 62.300 0.080 0.000 1.040 410 V CB -0.304 31.575 31.823 0.092 0.000 0.671 410 V HN 0.284 nan 8.190 nan 0.000 0.455 411 D N 0.640 121.067 120.400 0.045 0.000 2.117 411 D HA -0.088 4.494 4.640 -0.096 0.000 0.198 411 D C 2.034 178.353 176.300 0.031 0.000 0.982 411 D CA 1.280 55.300 54.000 0.033 0.000 0.828 411 D CB -0.150 40.662 40.800 0.021 0.000 0.967 411 D HN 0.387 nan 8.370 nan 0.000 0.464 412 A N -0.137 122.703 122.820 0.032 0.000 2.248 412 A HA 0.047 4.310 4.320 -0.096 0.000 0.210 412 A C 0.751 178.360 177.584 0.043 0.000 1.174 412 A CA 0.265 52.317 52.037 0.025 0.000 0.750 412 A CB -0.569 18.440 19.000 0.014 0.000 0.780 412 A HN 0.222 nan 8.150 nan 0.000 0.478 413 L N 0.318 121.581 121.223 0.066 0.000 2.452 413 L HA 0.147 4.429 4.340 -0.096 0.000 0.267 413 L C 0.662 177.564 176.870 0.053 0.000 1.188 413 L CA -0.561 54.328 54.840 0.082 0.000 0.821 413 L CB 0.730 42.838 42.059 0.081 0.000 1.102 413 L HN 0.070 nan 8.230 nan 0.000 0.470 414 S N 1.381 117.114 115.700 0.056 0.000 2.560 414 S HA 0.060 4.472 4.470 -0.096 0.000 0.284 414 S C 0.059 174.678 174.600 0.032 0.000 1.327 414 S CA -0.624 57.599 58.200 0.037 0.000 1.055 414 S CB 0.094 63.319 63.200 0.041 0.000 0.868 414 S HN 0.474 nan 8.310 nan 0.000 0.506 415 N N 2.293 121.007 118.700 0.024 0.000 2.525 415 N HA 0.278 4.960 4.740 -0.096 0.000 0.271 415 N C 0.809 176.331 175.510 0.020 0.000 1.194 415 N CA -0.410 52.653 53.050 0.021 0.000 0.964 415 N CB 0.059 38.555 38.487 0.016 0.000 1.126 415 N HN 0.765 nan 8.380 nan 0.000 0.452 416 I N 0.000 120.581 120.570 0.019 0.000 2.984 416 I HA 0.000 4.112 4.170 -0.096 0.000 0.288 416 I CA 0.000 61.311 61.300 0.018 0.000 1.566 416 I CB 0.000 38.009 38.000 0.015 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494