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 3c3c_1_B DATA FIRST_RESID 2 DATA SEQUENCE LSNKLTLDKL DVKGKRVVMR VDFNVPMKNN QITNNQRIKA AVPSIKFCLD DATA SEQUENCE NGAKSVVLMS HLGRPDGVPM PDKYSLEPVA VELKSLLGKD VLFLKDcVXX DATA SEQUENCE XXEKAcANPA 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 XXXXDKVSHV 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 0.000 176.879 176.870 0.015 0.000 1.165 2 L CA 0.000 54.857 54.840 0.028 0.000 0.813 2 L CB 0.000 42.073 42.059 0.024 0.000 0.961 3 S N 0.619 116.323 115.700 0.007 0.000 2.593 3 S HA 0.042 4.508 4.470 -0.007 0.000 0.217 3 S C 0.725 175.325 174.600 -0.000 0.000 0.966 3 S CA 0.458 58.657 58.200 -0.001 0.000 0.914 3 S CB -0.613 62.582 63.200 -0.008 0.000 0.776 3 S HN 0.668 nan 8.310 nan 0.000 0.523 4 N N 0.893 119.596 118.700 0.004 0.000 2.214 4 N HA 0.115 4.850 4.740 -0.007 0.000 0.214 4 N C -0.386 175.127 175.510 0.005 0.000 1.132 4 N CA -0.296 52.757 53.050 0.004 0.000 0.856 4 N CB 0.263 38.753 38.487 0.005 0.000 1.020 4 N HN 0.097 nan 8.380 nan 0.000 0.509 5 K N 0.920 121.323 120.400 0.005 0.000 2.118 5 K HA 0.299 4.614 4.320 -0.007 0.000 0.254 5 K C -0.065 176.533 176.600 -0.004 0.000 0.961 5 K CA -0.814 55.476 56.287 0.006 0.000 0.876 5 K CB 2.278 34.785 32.500 0.012 0.000 1.077 5 K HN 0.073 nan 8.250 nan 0.000 0.440 6 L N 3.051 124.272 121.223 -0.004 0.000 2.513 6 L HA 0.018 4.354 4.340 -0.007 0.000 0.272 6 L C 0.274 177.118 176.870 -0.043 0.000 1.187 6 L CA 0.681 55.512 54.840 -0.016 0.000 0.895 6 L CB 0.277 42.333 42.059 -0.006 0.000 1.147 6 L HN 0.747 nan 8.230 nan 0.000 0.483 7 T N 1.583 116.099 114.554 -0.064 0.000 2.952 7 T HA 0.223 4.568 4.350 -0.007 0.000 0.286 7 T C 0.787 175.360 174.700 -0.211 0.000 1.024 7 T CA -0.932 61.090 62.100 -0.130 0.000 1.029 7 T CB 1.858 70.666 68.868 -0.100 0.000 1.094 7 T HN 0.491 nan 8.240 nan 0.000 0.515 8 L N 1.169 122.139 121.223 -0.422 0.000 2.191 8 L HA -0.030 4.306 4.340 -0.007 0.000 0.212 8 L C 2.029 178.568 176.870 -0.551 0.000 1.103 8 L CA 1.941 56.427 54.840 -0.591 0.000 0.769 8 L CB -0.991 40.454 42.059 -1.024 0.000 0.908 8 L HN 0.862 nan 8.230 nan 0.000 0.438 9 D N -1.747 118.402 120.400 -0.419 0.000 2.312 9 D HA -0.169 4.467 4.640 -0.007 0.000 0.211 9 D C 1.213 177.538 176.300 0.043 0.000 0.964 9 D CA 0.626 54.563 54.000 -0.105 0.000 0.877 9 D CB -0.055 40.810 40.800 0.109 0.000 0.924 9 D HN 0.307 nan 8.370 nan 0.000 0.515 10 K N -0.094 120.300 120.400 -0.011 0.000 2.355 10 K HA 0.196 4.512 4.320 -0.007 0.000 0.198 10 K C 0.581 177.198 176.600 0.028 0.000 1.039 10 K CA -0.516 55.787 56.287 0.026 0.000 1.075 10 K CB 0.592 33.096 32.500 0.008 0.000 0.870 10 K HN 0.179 nan 8.250 nan 0.000 0.540 11 L N 2.146 123.375 121.223 0.009 0.000 2.349 11 L HA 0.179 4.515 4.340 -0.007 0.000 0.275 11 L C -0.542 176.370 176.870 0.070 0.000 1.115 11 L CA -0.056 54.796 54.840 0.020 0.000 0.820 11 L CB 0.799 42.848 42.059 -0.018 0.000 1.135 11 L HN -0.029 nan 8.230 nan 0.000 0.445 12 D N 2.554 122.987 120.400 0.055 0.000 2.317 12 D HA 0.330 4.965 4.640 -0.007 0.000 0.234 12 D C 0.654 176.987 176.300 0.055 0.000 1.112 12 D CA -0.092 53.944 54.000 0.061 0.000 0.840 12 D CB 1.052 41.878 40.800 0.042 0.000 1.078 12 D HN 0.410 nan 8.370 nan 0.000 0.486 13 V N 1.436 121.389 119.914 0.065 0.000 3.604 13 V HA 0.275 4.391 4.120 -0.007 0.000 0.277 13 V C 0.852 176.962 176.094 0.026 0.000 1.399 13 V CA -0.382 61.949 62.300 0.052 0.000 1.034 13 V CB -0.446 31.425 31.823 0.080 0.000 0.824 13 V HN 0.365 nan 8.190 nan 0.000 0.439 14 K N 2.008 122.419 120.400 0.018 0.000 2.430 14 K HA 0.320 4.636 4.320 -0.007 0.000 0.280 14 K C 1.240 177.843 176.600 0.004 0.000 1.063 14 K CA 1.075 57.363 56.287 0.000 0.000 1.071 14 K CB -0.066 32.431 32.500 -0.004 0.000 0.899 14 K HN 0.887 nan 8.250 nan 0.000 0.473 15 G N 3.318 112.118 108.800 0.001 0.000 2.153 15 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.252 15 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.252 15 G C -0.356 174.549 174.900 0.007 0.000 0.994 15 G CA 0.249 45.351 45.100 0.003 0.000 0.698 15 G HN 0.527 nan 8.290 nan 0.000 0.521 16 K N -0.196 120.211 120.400 0.011 0.000 2.166 16 K HA 0.569 4.884 4.320 -0.007 0.000 0.245 16 K C 0.485 177.094 176.600 0.015 0.000 0.967 16 K CA -0.977 55.318 56.287 0.014 0.000 0.863 16 K CB 1.194 33.707 32.500 0.020 0.000 1.107 16 K HN 0.272 nan 8.250 nan 0.000 0.436 17 R N 0.728 121.236 120.500 0.014 0.000 2.234 17 R HA 0.307 4.643 4.340 -0.007 0.000 0.324 17 R C -0.321 175.990 176.300 0.020 0.000 1.054 17 R CA -0.483 55.626 56.100 0.015 0.000 0.912 17 R CB 0.812 31.117 30.300 0.010 0.000 1.030 17 R HN 0.203 nan 8.270 nan 0.000 0.455 18 V N 4.224 124.150 119.914 0.021 0.000 2.472 18 V HA 0.264 4.380 4.120 -0.007 0.000 0.290 18 V C -0.332 175.772 176.094 0.017 0.000 1.037 18 V CA -0.647 61.665 62.300 0.021 0.000 0.908 18 V CB 1.833 33.667 31.823 0.018 0.000 0.985 18 V HN 0.460 nan 8.190 nan 0.000 0.454 19 V N 7.334 127.263 119.914 0.026 0.000 2.350 19 V HA 0.592 4.708 4.120 -0.007 0.000 0.285 19 V C -0.423 175.658 176.094 -0.021 0.000 1.014 19 V CA -0.444 61.873 62.300 0.027 0.000 0.831 19 V CB 1.255 33.119 31.823 0.067 0.000 1.000 19 V HN 0.932 nan 8.190 nan 0.000 0.433 20 M N 7.315 126.869 119.600 -0.077 0.000 2.114 20 M HA 0.588 5.063 4.480 -0.007 0.000 0.332 20 M C -0.295 175.900 176.300 -0.176 0.000 1.014 20 M CA -0.708 54.482 55.300 -0.182 0.000 0.956 20 M CB 0.873 33.392 32.600 -0.135 0.000 1.551 20 M HN 0.584 nan 8.290 nan 0.000 0.427 21 R N 3.992 124.351 120.500 -0.235 0.000 2.401 21 R HA 0.420 4.755 4.340 -0.007 0.000 0.299 21 R C -1.143 175.036 176.300 -0.201 0.000 1.064 21 R CA 0.086 56.096 56.100 -0.149 0.000 1.000 21 R CB 0.098 30.368 30.300 -0.051 0.000 0.973 21 R HN 0.658 nan 8.270 nan 0.000 0.438 22 V N -0.071 119.681 119.914 -0.271 0.000 3.126 22 V HA 0.498 4.614 4.120 -0.007 0.000 0.314 22 V C -0.444 175.465 176.094 -0.308 0.000 1.138 22 V CA -1.139 60.937 62.300 -0.373 0.000 1.034 22 V CB 2.349 33.689 31.823 -0.806 0.000 1.075 22 V HN 0.579 nan 8.190 nan 0.000 0.442 23 D N 0.620 120.907 120.400 -0.188 0.000 2.460 23 D HA 0.405 5.041 4.640 -0.007 0.000 0.232 23 D C -0.454 175.914 176.300 0.113 0.000 1.079 23 D CA -0.391 53.585 54.000 -0.040 0.000 0.864 23 D CB 0.791 41.638 40.800 0.079 0.000 1.048 23 D HN 0.603 nan 8.370 nan 0.000 0.523 24 F N 2.170 122.088 119.950 -0.053 0.000 2.684 24 F HA 0.118 4.637 4.527 -0.012 0.000 0.298 24 F C 1.283 177.020 175.800 -0.105 0.000 1.120 24 F CA -0.783 57.186 58.000 -0.053 0.000 1.332 24 F CB 0.366 39.350 39.000 -0.027 0.000 0.986 24 F HN 0.175 nan 8.300 nan 0.000 0.524 25 N N 2.554 121.242 118.700 -0.020 0.000 2.819 25 N HA 0.030 4.765 4.740 -0.007 0.000 0.284 25 N C -0.442 175.072 175.510 0.006 0.000 1.196 25 N CA 0.060 53.032 53.050 -0.129 0.000 1.114 25 N CB -0.122 38.145 38.487 -0.367 0.000 1.437 25 N HN 0.107 nan 8.380 nan 0.000 0.518 26 V N 1.014 120.946 119.914 0.029 0.000 2.567 26 V HA 0.666 4.782 4.120 -0.007 0.000 0.289 26 V C -2.061 174.051 176.094 0.030 0.000 1.049 26 V CA -2.067 60.250 62.300 0.028 0.000 0.969 26 V CB 0.900 32.722 31.823 -0.001 0.000 0.995 26 V HN 0.308 nan 8.190 nan 0.000 0.471 27 P HA 0.267 nan 4.420 nan 0.000 0.267 27 P C -0.538 176.769 177.300 0.012 0.000 1.205 27 P CA 0.153 63.271 63.100 0.029 0.000 0.765 27 P CB 0.571 32.283 31.700 0.021 0.000 0.828 28 M N 0.447 120.055 119.600 0.013 0.000 2.593 28 M HA 0.647 5.123 4.480 -0.007 0.000 0.290 28 M C -0.980 175.313 176.300 -0.012 0.000 1.244 28 M CA -1.101 54.195 55.300 -0.006 0.000 0.857 28 M CB 3.258 35.849 32.600 -0.015 0.000 1.738 28 M HN 0.033 nan 8.290 nan 0.000 0.461 29 K N 2.100 122.488 120.400 -0.019 0.000 2.545 29 K HA 0.481 4.796 4.320 -0.007 0.000 0.252 29 K C -0.691 175.892 176.600 -0.027 0.000 0.948 29 K CA -0.206 56.069 56.287 -0.020 0.000 0.827 29 K CB 0.949 33.442 32.500 -0.012 0.000 1.128 29 K HN 0.966 nan 8.250 nan 0.000 0.429 30 N N 2.159 120.839 118.700 -0.034 0.000 1.210 30 N HA -0.318 4.418 4.740 -0.007 0.000 0.127 30 N C -0.365 175.116 175.510 -0.049 0.000 0.844 30 N CA 1.019 54.045 53.050 -0.040 0.000 0.899 30 N CB -0.879 37.590 38.487 -0.030 0.000 1.086 30 N HN 0.834 nan 8.380 nan 0.000 0.588 31 N N 1.910 120.584 118.700 -0.043 0.000 2.322 31 N HA 0.050 4.786 4.740 -0.007 0.000 0.216 31 N C -0.685 174.799 175.510 -0.044 0.000 1.144 31 N CA 0.185 53.208 53.050 -0.045 0.000 0.830 31 N CB 0.145 38.608 38.487 -0.039 0.000 1.034 31 N HN 0.278 nan 8.380 nan 0.000 0.484 32 Q N 0.639 120.416 119.800 -0.039 0.000 2.353 32 Q HA 0.402 4.737 4.340 -0.007 0.000 0.268 32 Q C -0.561 175.418 176.000 -0.035 0.000 1.045 32 Q CA -0.617 55.163 55.803 -0.038 0.000 0.811 32 Q CB 2.616 31.334 28.738 -0.032 0.000 1.305 32 Q HN 0.182 nan 8.270 nan 0.000 0.447 33 I N 1.843 122.389 120.570 -0.041 0.000 2.533 33 I HA -0.025 4.141 4.170 -0.007 0.000 0.284 33 I C 1.358 177.456 176.117 -0.031 0.000 1.109 33 I CA 0.323 61.600 61.300 -0.038 0.000 1.412 33 I CB 0.823 38.790 38.000 -0.055 0.000 1.396 33 I HN 0.809 nan 8.210 nan 0.000 0.543 34 T N 0.765 115.306 114.554 -0.022 0.000 3.040 34 T HA 0.135 4.481 4.350 -0.007 0.000 0.250 34 T C 0.443 175.133 174.700 -0.017 0.000 1.058 34 T CA -0.152 61.936 62.100 -0.019 0.000 0.988 34 T CB -0.089 68.769 68.868 -0.016 0.000 0.993 34 T HN 0.535 nan 8.240 nan 0.000 0.519 35 N N 1.848 120.537 118.700 -0.017 0.000 2.578 35 N HA 0.194 4.930 4.740 -0.007 0.000 0.282 35 N C -1.264 174.233 175.510 -0.022 0.000 1.119 35 N CA -0.456 52.585 53.050 -0.014 0.000 0.948 35 N CB 1.372 39.857 38.487 -0.003 0.000 1.546 35 N HN 0.218 nan 8.380 nan 0.000 0.525 36 N N 2.583 121.264 118.700 -0.032 0.000 2.321 36 N HA 0.048 4.784 4.740 -0.007 0.000 0.242 36 N C 0.678 176.163 175.510 -0.041 0.000 1.141 36 N CA -0.165 52.853 53.050 -0.053 0.000 0.864 36 N CB 0.411 38.853 38.487 -0.075 0.000 1.100 36 N HN 0.649 nan 8.380 nan 0.000 0.510 37 Q N 0.881 120.672 119.800 -0.015 0.000 2.119 37 Q HA 0.010 4.346 4.340 -0.007 0.000 0.201 37 Q C 1.389 177.406 176.000 0.029 0.000 0.972 37 Q CA 0.985 56.788 55.803 -0.000 0.000 0.847 37 Q CB 0.096 28.834 28.738 -0.001 0.000 0.903 37 Q HN 0.431 nan 8.270 nan 0.000 0.433 38 R N -0.157 120.372 120.500 0.049 0.000 2.120 38 R HA -0.077 4.258 4.340 -0.007 0.000 0.234 38 R C 2.240 178.637 176.300 0.162 0.000 1.123 38 R CA 1.247 57.422 56.100 0.125 0.000 0.975 38 R CB -0.084 30.308 30.300 0.154 0.000 0.866 38 R HN 0.349 nan 8.270 nan 0.000 0.446 39 I N 0.223 120.776 120.570 -0.028 0.000 2.277 39 I HA -0.192 3.974 4.170 -0.007 0.000 0.243 39 I C 2.049 178.131 176.117 -0.059 0.000 1.094 39 I CA 1.018 62.166 61.300 -0.252 0.000 1.393 39 I CB -0.232 37.463 38.000 -0.509 0.000 1.078 39 I HN 0.021 nan 8.210 nan 0.000 0.417 40 K N 1.390 121.771 120.400 -0.032 0.000 2.044 40 K HA -0.219 4.096 4.320 -0.007 0.000 0.210 40 K C 2.317 178.955 176.600 0.064 0.000 1.049 40 K CA 1.763 58.055 56.287 0.009 0.000 0.927 40 K CB -0.401 32.099 32.500 0.000 0.000 0.713 40 K HN 0.326 nan 8.250 nan 0.000 0.443 41 A N 1.455 124.327 122.820 0.087 0.000 1.927 41 A HA -0.250 4.066 4.320 -0.007 0.000 0.220 41 A C 2.340 180.019 177.584 0.158 0.000 1.185 41 A CA 2.292 54.399 52.037 0.117 0.000 0.639 41 A CB -0.786 18.291 19.000 0.128 0.000 0.820 41 A HN 0.414 nan 8.150 nan 0.000 0.451 42 A N -1.011 121.940 122.820 0.218 0.000 2.014 42 A HA 0.160 4.475 4.320 -0.007 0.000 0.218 42 A C 2.122 179.825 177.584 0.199 0.000 1.163 42 A CA 1.261 53.438 52.037 0.233 0.000 0.652 42 A CB -0.747 18.473 19.000 0.366 0.000 0.808 42 A HN 0.389 nan 8.150 nan 0.000 0.449 43 V N 0.800 120.816 119.914 0.170 0.000 2.317 43 V HA -0.227 3.889 4.120 -0.007 0.000 0.251 43 V C -0.165 176.018 176.094 0.147 0.000 1.065 43 V CA 2.742 65.124 62.300 0.137 0.000 1.049 43 V CB -1.389 30.485 31.823 0.086 0.000 0.651 43 V HN 0.423 nan 8.190 nan 0.000 0.450 44 P HA -0.052 nan 4.420 nan 0.000 0.219 44 P C 1.930 179.417 177.300 0.311 0.000 1.150 44 P CA 1.344 64.557 63.100 0.188 0.000 0.814 44 P CB -0.058 31.722 31.700 0.134 0.000 0.787 45 S N -0.910 114.969 115.700 0.299 0.000 2.402 45 S HA -0.063 4.403 4.470 -0.007 0.000 0.229 45 S C 1.793 176.531 174.600 0.229 0.000 1.021 45 S CA 0.928 59.285 58.200 0.261 0.000 0.974 45 S CB -0.882 62.365 63.200 0.079 0.000 0.800 45 S HN 0.131 nan 8.310 nan 0.000 0.484 46 I N 0.998 121.682 120.570 0.190 0.000 2.277 46 I HA -0.104 4.062 4.170 -0.007 0.000 0.243 46 I C 2.352 178.564 176.117 0.157 0.000 1.094 46 I CA 0.974 62.365 61.300 0.152 0.000 1.393 46 I CB -0.200 37.883 38.000 0.137 0.000 1.078 46 I HN 0.140 nan 8.210 nan 0.000 0.417 47 K N 0.364 120.864 120.400 0.167 0.000 2.103 47 K HA -0.215 4.101 4.320 -0.007 0.000 0.207 47 K C 2.112 178.813 176.600 0.168 0.000 1.048 47 K CA 1.619 57.990 56.287 0.141 0.000 0.930 47 K CB -0.242 32.334 32.500 0.128 0.000 0.716 47 K HN 0.178 nan 8.250 nan 0.000 0.444 48 F N 1.083 121.108 119.950 0.125 0.000 2.146 48 F HA -0.250 4.256 4.527 -0.036 0.000 0.298 48 F C 2.120 177.977 175.800 0.095 0.000 1.096 48 F CA 1.224 59.313 58.000 0.149 0.000 1.275 48 F CB -0.271 38.916 39.000 0.312 0.000 1.008 48 F HN -0.009 nan 8.300 nan 0.000 0.480 49 C N 0.582 120.038 119.300 0.260 0.000 2.446 49 C HA -0.117 4.339 4.460 -0.007 0.000 0.277 49 C C 2.782 177.779 174.990 0.011 0.000 1.275 49 C CA 0.907 60.006 59.018 0.135 0.000 1.727 49 C CB -1.398 26.423 27.740 0.135 0.000 2.010 49 C HN 0.496 nan 8.230 nan 0.000 0.486 50 L N 0.636 121.874 121.223 0.024 0.000 2.141 50 L HA -0.109 4.227 4.340 -0.007 0.000 0.209 50 L C 2.170 179.009 176.870 -0.051 0.000 1.094 50 L CA 1.302 56.140 54.840 -0.003 0.000 0.763 50 L CB -0.677 41.395 42.059 0.022 0.000 0.908 50 L HN 0.300 nan 8.230 nan 0.000 0.437 51 D N -0.080 120.263 120.400 -0.094 0.000 2.149 51 D HA -0.129 4.507 4.640 -0.007 0.000 0.201 51 D C 1.591 177.769 176.300 -0.202 0.000 0.972 51 D CA 1.011 54.929 54.000 -0.138 0.000 0.835 51 D CB -0.208 40.497 40.800 -0.158 0.000 0.966 51 D HN 0.300 nan 8.370 nan 0.000 0.476 52 N N -0.080 118.430 118.700 -0.317 0.000 2.449 52 N HA 0.075 4.811 4.740 -0.007 0.000 0.191 52 N C 0.774 176.204 175.510 -0.132 0.000 1.161 52 N CA 0.567 53.443 53.050 -0.290 0.000 0.863 52 N CB 1.055 39.248 38.487 -0.490 0.000 0.980 52 N HN 0.166 nan 8.380 nan 0.000 0.458 53 G N 0.684 109.431 108.800 -0.089 0.000 2.140 53 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.211 53 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.211 53 G C 0.220 175.107 174.900 -0.022 0.000 1.013 53 G CA 0.015 45.088 45.100 -0.045 0.000 0.705 53 G HN 0.502 nan 8.290 nan 0.000 0.508 54 A N -0.285 122.526 122.820 -0.015 0.000 2.483 54 A HA 0.603 4.918 4.320 -0.007 0.000 0.238 54 A C 1.424 179.011 177.584 0.005 0.000 1.070 54 A CA 1.207 53.247 52.037 0.006 0.000 0.770 54 A CB 0.302 19.315 19.000 0.021 0.000 1.008 54 A HN 0.435 nan 8.150 nan 0.000 0.497 55 K N 0.208 120.613 120.400 0.009 0.000 2.103 55 K HA -0.004 4.312 4.320 -0.007 0.000 0.204 55 K C 0.460 177.067 176.600 0.012 0.000 1.052 55 K CA 1.505 57.797 56.287 0.008 0.000 0.945 55 K CB -0.110 32.394 32.500 0.008 0.000 0.722 55 K HN 0.903 nan 8.250 nan 0.000 0.443 56 S N -1.222 114.488 115.700 0.016 0.000 2.567 56 S HA 0.403 4.869 4.470 -0.007 0.000 0.270 56 S C -1.129 173.486 174.600 0.025 0.000 1.152 56 S CA -1.160 57.052 58.200 0.021 0.000 0.835 56 S CB 2.061 65.271 63.200 0.017 0.000 1.115 56 S HN -0.175 nan 8.310 nan 0.000 0.459 57 V N 1.879 121.812 119.914 0.031 0.000 2.419 57 V HA 0.459 4.575 4.120 -0.007 0.000 0.287 57 V C -0.605 175.509 176.094 0.034 0.000 1.017 57 V CA -0.603 61.717 62.300 0.033 0.000 0.844 57 V CB 1.381 33.231 31.823 0.046 0.000 1.011 57 V HN 0.839 nan 8.190 nan 0.000 0.429 58 V N 6.685 126.611 119.914 0.021 0.000 2.432 58 V HA 0.437 4.552 4.120 -0.007 0.000 0.275 58 V C 0.012 176.112 176.094 0.009 0.000 1.043 58 V CA -0.265 62.046 62.300 0.018 0.000 0.925 58 V CB 1.507 33.333 31.823 0.004 0.000 0.985 58 V HN 0.619 nan 8.190 nan 0.000 0.466 59 L N 6.661 127.898 121.223 0.023 0.000 2.317 59 L HA 0.722 5.058 4.340 -0.007 0.000 0.281 59 L C -0.127 176.734 176.870 -0.015 0.000 1.024 59 L CA -0.372 54.464 54.840 -0.007 0.000 0.810 59 L CB 1.550 43.639 42.059 0.051 0.000 1.240 59 L HN 0.681 nan 8.230 nan 0.000 0.427 60 M N 1.491 121.049 119.600 -0.070 0.000 2.457 60 M HA 0.800 5.276 4.480 -0.007 0.000 0.300 60 M C -0.949 175.302 176.300 -0.082 0.000 1.141 60 M CA -0.353 54.922 55.300 -0.041 0.000 0.901 60 M CB 2.315 34.903 32.600 -0.019 0.000 1.687 60 M HN 0.463 nan 8.290 nan 0.000 0.449 61 S N 0.268 115.954 115.700 -0.024 0.000 2.656 61 S HA 0.648 5.114 4.470 -0.007 0.000 0.273 61 S C -1.609 173.038 174.600 0.078 0.000 1.168 61 S CA -0.705 57.485 58.200 -0.017 0.000 0.817 61 S CB 1.614 64.750 63.200 -0.106 0.000 1.146 61 S HN 1.029 nan 8.310 nan 0.000 0.475 62 H N 0.819 119.898 119.070 0.016 0.000 2.693 62 H HA 0.863 5.415 4.556 -0.007 0.000 0.348 62 H C -1.429 173.918 175.328 0.032 0.000 1.222 62 H CA -0.999 55.053 56.048 0.006 0.000 1.270 62 H CB 1.312 31.084 29.762 0.017 0.000 1.798 62 H HN 0.525 nan 8.280 nan 0.000 0.592 63 L N 0.963 122.136 121.223 -0.082 0.000 2.596 63 L HA 0.467 4.802 4.340 -0.007 0.000 0.265 63 L C 0.165 177.096 176.870 0.102 0.000 0.962 63 L CA 1.054 55.867 54.840 -0.046 0.000 0.891 63 L CB 1.170 43.251 42.059 0.036 0.000 1.248 63 L HN 1.308 nan 8.230 nan 0.000 0.410 64 G N 3.849 112.729 108.800 0.134 0.000 2.750 64 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.228 64 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.228 64 G C -0.466 174.381 174.900 -0.090 0.000 1.367 64 G CA -0.171 44.971 45.100 0.069 0.000 0.871 64 G HN 0.743 nan 8.290 nan 0.000 0.560 65 R N 1.142 121.494 120.500 -0.246 0.000 2.471 65 R HA 0.376 4.712 4.340 -0.007 0.000 0.292 65 R C -1.664 174.417 176.300 -0.365 0.000 1.192 65 R CA -1.197 54.777 56.100 -0.211 0.000 1.257 65 R CB 1.419 31.675 30.300 -0.073 0.000 1.130 65 R HN 0.368 nan 8.270 nan 0.000 0.558 66 P HA 0.104 nan 4.420 nan 0.000 0.264 66 P C -0.726 176.528 177.300 -0.077 0.000 1.259 66 P CA 0.094 63.051 63.100 -0.238 0.000 0.841 66 P CB 0.493 32.140 31.700 -0.088 0.000 1.232 67 D N -0.561 119.790 120.400 -0.081 0.000 2.835 67 D HA -0.131 4.505 4.640 -0.007 0.000 0.230 67 D C 1.036 177.299 176.300 -0.062 0.000 1.130 67 D CA 1.522 55.479 54.000 -0.071 0.000 0.738 67 D CB -2.010 38.755 40.800 -0.058 0.000 1.090 67 D HN 0.425 nan 8.370 nan 0.000 0.433 68 G N -1.714 107.059 108.800 -0.045 0.000 2.143 68 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.248 68 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.248 68 G C 0.237 175.102 174.900 -0.059 0.000 0.991 68 G CA 0.325 45.392 45.100 -0.054 0.000 0.689 68 G HN 0.689 nan 8.290 nan 0.000 0.522 69 V N 0.299 120.186 119.914 -0.045 0.000 2.495 69 V HA 0.542 4.658 4.120 -0.007 0.000 0.298 69 V C -1.976 174.009 176.094 -0.181 0.000 1.031 69 V CA -2.121 60.121 62.300 -0.097 0.000 0.871 69 V CB 2.125 33.903 31.823 -0.075 0.000 0.988 69 V HN 0.056 nan 8.190 nan 0.000 0.432 70 P HA 0.356 nan 4.420 nan 0.000 0.271 70 P C -0.381 176.463 177.300 -0.760 0.000 1.220 70 P CA 0.156 62.707 63.100 -0.914 0.000 0.768 70 P CB 0.329 31.644 31.700 -0.641 0.000 0.848 71 M N 5.189 124.154 119.600 -1.058 0.000 3.053 71 M HA 0.192 4.668 4.480 -0.007 0.000 0.293 71 M C -1.814 174.438 176.300 -0.079 0.000 1.470 71 M CA -1.301 53.837 55.300 -0.269 0.000 0.582 71 M CB 1.983 34.680 32.600 0.160 0.000 1.435 71 M HN 0.182 nan 8.290 nan 0.000 0.451 72 P HA -0.143 nan 4.420 nan 0.000 0.221 72 P C 0.294 177.678 177.300 0.141 0.000 1.145 72 P CA 1.336 64.525 63.100 0.149 0.000 0.795 72 P CB 0.251 32.000 31.700 0.082 0.000 0.775 73 D N -0.991 119.445 120.400 0.060 0.000 2.339 73 D HA 0.018 4.654 4.640 -0.007 0.000 0.217 73 D C 1.693 177.993 176.300 0.000 0.000 1.050 73 D CA 0.476 54.494 54.000 0.030 0.000 0.856 73 D CB 0.496 41.299 40.800 0.005 0.000 0.922 73 D HN 0.280 nan 8.370 nan 0.000 0.518 74 K N -0.757 119.649 120.400 0.010 0.000 2.504 74 K HA 0.044 4.359 4.320 -0.007 0.000 0.203 74 K C 0.154 176.569 176.600 -0.307 0.000 1.350 74 K CA 0.025 56.206 56.287 -0.176 0.000 0.953 74 K CB 0.992 33.342 32.500 -0.250 0.000 1.243 74 K HN -0.031 nan 8.250 nan 0.000 0.534 75 Y N 0.751 121.171 120.300 0.201 0.000 2.715 75 Y HA 0.288 4.833 4.550 -0.008 0.000 0.255 75 Y C 0.035 176.081 175.900 0.243 0.000 1.139 75 Y CA -0.503 57.728 58.100 0.219 0.000 1.151 75 Y CB 1.380 40.007 38.460 0.278 0.000 1.201 75 Y HN -0.120 nan 8.280 nan 0.000 0.556 76 S N 0.458 116.361 115.700 0.337 0.000 2.576 76 S HA 0.182 4.648 4.470 -0.007 0.000 0.276 76 S C 0.942 175.619 174.600 0.130 0.000 1.339 76 S CA -0.271 58.105 58.200 0.292 0.000 1.039 76 S CB 0.613 63.977 63.200 0.272 0.000 0.902 76 S HN 0.580 nan 8.310 nan 0.000 0.516 77 L N 3.579 124.884 121.223 0.136 0.000 2.592 77 L HA 0.159 4.495 4.340 -0.007 0.000 0.227 77 L C 2.232 178.907 176.870 -0.325 0.000 1.127 77 L CA 0.176 55.040 54.840 0.040 0.000 0.884 77 L CB -0.280 41.897 42.059 0.197 0.000 1.065 77 L HN 0.835 nan 8.230 nan 0.000 0.457 78 E N 1.148 120.966 120.200 -0.638 0.000 2.048 78 E HA -0.262 4.084 4.350 -0.007 0.000 0.202 78 E C -0.681 175.608 176.600 -0.518 0.000 1.021 78 E CA 1.890 57.660 56.400 -1.049 0.000 0.825 78 E CB -0.494 28.874 29.700 -0.554 0.000 0.756 78 E HN 0.323 nan 8.360 nan 0.000 0.454 79 P HA -0.141 nan 4.420 nan 0.000 0.218 79 P C 1.369 178.565 177.300 -0.173 0.000 1.148 79 P CA 0.921 63.915 63.100 -0.176 0.000 0.822 79 P CB 0.071 31.703 31.700 -0.113 0.000 0.784 80 V N 0.079 119.885 119.914 -0.180 0.000 2.407 80 V HA -0.243 3.873 4.120 -0.007 0.000 0.248 80 V C 2.417 178.401 176.094 -0.183 0.000 1.055 80 V CA 2.188 64.380 62.300 -0.179 0.000 1.049 80 V CB -1.622 30.137 31.823 -0.107 0.000 0.662 80 V HN 0.119 nan 8.190 nan 0.000 0.455 81 A N -0.423 122.283 122.820 -0.190 0.000 1.969 81 A HA -0.102 4.214 4.320 -0.007 0.000 0.218 81 A C 2.342 179.864 177.584 -0.102 0.000 1.169 81 A CA 1.719 53.689 52.037 -0.111 0.000 0.635 81 A CB -0.438 18.495 19.000 -0.111 0.000 0.810 81 A HN 0.352 nan 8.150 nan 0.000 0.445 82 V N -0.141 119.692 119.914 -0.135 0.000 2.307 82 V HA -0.200 3.916 4.120 -0.007 0.000 0.245 82 V C 2.567 178.609 176.094 -0.087 0.000 1.045 82 V CA 2.255 64.498 62.300 -0.094 0.000 1.024 82 V CB -0.680 31.087 31.823 -0.093 0.000 0.651 82 V HN 0.634 nan 8.190 nan 0.000 0.449 83 E N 0.514 120.646 120.200 -0.112 0.000 2.085 83 E HA -0.238 4.108 4.350 -0.007 0.000 0.194 83 E C 1.947 178.475 176.600 -0.120 0.000 0.994 83 E CA 1.498 57.829 56.400 -0.115 0.000 0.801 83 E CB -0.484 29.130 29.700 -0.142 0.000 0.743 83 E HN 0.453 nan 8.360 nan 0.000 0.453 84 L N 0.907 122.041 121.223 -0.148 0.000 2.141 84 L HA -0.073 4.263 4.340 -0.007 0.000 0.209 84 L C 2.204 179.041 176.870 -0.054 0.000 1.094 84 L CA 2.003 56.762 54.840 -0.134 0.000 0.763 84 L CB -0.540 41.425 42.059 -0.157 0.000 0.908 84 L HN 0.090 nan 8.230 nan 0.000 0.437 85 K N -0.756 119.623 120.400 -0.036 0.000 2.044 85 K HA -0.190 4.126 4.320 -0.007 0.000 0.210 85 K C 1.951 178.542 176.600 -0.015 0.000 1.049 85 K CA 1.963 58.243 56.287 -0.012 0.000 0.927 85 K CB -0.179 32.316 32.500 -0.008 0.000 0.713 85 K HN 0.460 nan 8.250 nan 0.000 0.443 86 S N 1.046 116.728 115.700 -0.030 0.000 2.368 86 S HA -0.063 4.403 4.470 -0.007 0.000 0.224 86 S C 1.890 176.477 174.600 -0.023 0.000 1.029 86 S CA 1.150 59.335 58.200 -0.026 0.000 0.988 86 S CB -0.175 63.004 63.200 -0.034 0.000 0.838 86 S HN 0.256 nan 8.310 nan 0.000 0.462 87 L N 0.635 121.838 121.223 -0.034 0.000 2.109 87 L HA 0.092 4.427 4.340 -0.007 0.000 0.207 87 L C 2.305 179.172 176.870 -0.006 0.000 1.086 87 L CA 0.857 55.681 54.840 -0.027 0.000 0.760 87 L CB -0.276 41.753 42.059 -0.051 0.000 0.910 87 L HN 0.267 nan 8.230 nan 0.000 0.437 88 L N -0.650 120.573 121.223 0.000 0.000 2.249 88 L HA 0.079 4.415 4.340 -0.007 0.000 0.207 88 L C 1.564 178.446 176.870 0.021 0.000 1.090 88 L CA 0.968 55.821 54.840 0.022 0.000 0.802 88 L CB -0.102 41.976 42.059 0.033 0.000 0.947 88 L HN 0.485 nan 8.230 nan 0.000 0.453 89 G N 0.540 109.347 108.800 0.012 0.000 2.184 89 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.264 89 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.264 89 G C 0.245 175.155 174.900 0.016 0.000 0.975 89 G CA 0.514 45.621 45.100 0.012 0.000 0.642 89 G HN 0.393 nan 8.290 nan 0.000 0.536 90 K N 0.096 120.509 120.400 0.022 0.000 2.281 90 K HA 0.483 4.798 4.320 -0.007 0.000 0.242 90 K C -0.645 175.972 176.600 0.028 0.000 0.971 90 K CA -0.864 55.438 56.287 0.026 0.000 0.834 90 K CB 1.491 34.010 32.500 0.031 0.000 1.181 90 K HN 0.129 nan 8.250 nan 0.000 0.435 91 D N 0.845 121.263 120.400 0.029 0.000 2.414 91 D HA 0.122 4.757 4.640 -0.007 0.000 0.242 91 D C -1.115 175.213 176.300 0.047 0.000 1.129 91 D CA -0.036 53.984 54.000 0.034 0.000 0.885 91 D CB 0.756 41.575 40.800 0.032 0.000 1.198 91 D HN 0.028 nan 8.370 nan 0.000 0.437 92 V N 4.226 124.173 119.914 0.056 0.000 2.487 92 V HA 0.323 4.439 4.120 -0.007 0.000 0.298 92 V C -0.244 175.914 176.094 0.107 0.000 1.028 92 V CA -0.920 61.430 62.300 0.083 0.000 0.860 92 V CB 1.390 33.265 31.823 0.087 0.000 0.991 92 V HN 0.447 nan 8.190 nan 0.000 0.427 93 L N 5.055 126.346 121.223 0.115 0.000 2.276 93 L HA 0.469 4.805 4.340 -0.007 0.000 0.286 93 L C -0.483 176.507 176.870 0.200 0.000 1.061 93 L CA 0.302 55.219 54.840 0.129 0.000 0.807 93 L CB 0.771 42.878 42.059 0.080 0.000 1.177 93 L HN 0.613 nan 8.230 nan 0.000 0.429 94 F N 4.751 124.727 119.950 0.043 0.000 2.427 94 F HA 0.640 5.162 4.527 -0.008 0.000 0.346 94 F C -0.813 175.018 175.800 0.052 0.000 1.120 94 F CA -0.601 57.430 58.000 0.051 0.000 1.033 94 F CB 0.752 39.783 39.000 0.051 0.000 1.126 94 F HN 0.212 nan 8.300 nan 0.000 0.462 95 L N 7.621 128.480 121.223 -0.607 0.000 2.372 95 L HA 0.336 4.672 4.340 -0.007 0.000 0.273 95 L C 0.580 177.125 176.870 -0.540 0.000 0.989 95 L CA -0.630 53.959 54.840 -0.419 0.000 0.841 95 L CB 1.856 43.806 42.059 -0.182 0.000 1.225 95 L HN 0.696 nan 8.230 nan 0.000 0.414 96 K N 0.441 120.591 120.400 -0.416 0.000 2.209 96 K HA -0.058 4.257 4.320 -0.007 0.000 0.204 96 K C -0.311 176.258 176.600 -0.052 0.000 1.048 96 K CA 0.981 57.145 56.287 -0.205 0.000 0.940 96 K CB 0.120 32.591 32.500 -0.049 0.000 0.729 96 K HN 0.491 nan 8.250 nan 0.000 0.451 97 D N -0.505 119.863 120.400 -0.053 0.000 2.432 97 D HA 0.164 4.800 4.640 -0.007 0.000 0.265 97 D C -0.809 175.482 176.300 -0.015 0.000 1.160 97 D CA -0.246 53.756 54.000 0.004 0.000 0.911 97 D CB 1.067 41.874 40.800 0.012 0.000 1.052 97 D HN 0.026 nan 8.370 nan 0.000 0.508 98 c N 1.501 120.092 118.600 -0.015 0.000 3.463 98 c HA 0.222 4.787 4.570 -0.007 0.000 0.283 98 c C 0.477 174.526 174.090 -0.069 0.000 2.452 98 c CA -0.526 55.778 56.329 -0.042 0.000 1.624 98 c CB -0.421 42.054 42.510 -0.059 0.000 3.368 98 c HN 0.520 nan 8.230 nan 0.000 0.407 105 K N 0.455 120.847 120.400 -0.013 0.000 6.211 105 K HA -0.293 4.023 4.320 -0.007 0.000 0.464 105 K C 2.011 178.607 176.600 -0.007 0.000 0.365 105 K CA 3.657 59.939 56.287 -0.008 0.000 1.948 105 K CB -2.637 29.860 32.500 -0.005 0.000 0.668 105 K HN 0.903 nan 8.250 nan 0.000 0.711 106 A N 0.231 123.046 122.820 -0.007 0.000 2.014 106 A HA 0.181 4.496 4.320 -0.007 0.000 0.218 106 A C 2.661 180.240 177.584 -0.008 0.000 1.163 106 A CA 2.338 54.372 52.037 -0.005 0.000 0.652 106 A CB -0.750 18.247 19.000 -0.005 0.000 0.808 106 A HN 1.474 nan 8.150 nan 0.000 0.449 107 c N -1.327 117.264 118.600 -0.015 0.000 2.507 107 c HA 0.410 4.976 4.570 -0.007 0.000 0.280 107 c C 3.013 177.093 174.090 -0.016 0.000 1.345 107 c CA 0.088 56.405 56.329 -0.019 0.000 1.736 107 c CB -1.069 41.422 42.510 -0.032 0.000 2.060 107 c HN 0.649 nan 8.230 nan 0.000 0.498 108 A N 0.964 123.775 122.820 -0.015 0.000 1.872 108 A HA 0.010 4.326 4.320 -0.007 0.000 0.214 108 A C 1.061 178.640 177.584 -0.008 0.000 1.187 108 A CA 1.687 53.716 52.037 -0.014 0.000 0.614 108 A CB -0.341 18.650 19.000 -0.014 0.000 0.826 108 A HN 0.565 nan 8.150 nan 0.000 0.442 109 N N -0.250 118.447 118.700 -0.005 0.000 2.675 109 N HA 0.410 5.145 4.740 -0.007 0.000 0.254 109 N C -3.277 172.234 175.510 0.001 0.000 1.224 109 N CA -1.536 51.514 53.050 -0.001 0.000 0.777 109 N CB 1.324 39.810 38.487 -0.002 0.000 1.256 109 N HN 0.034 nan 8.380 nan 0.000 0.531 110 P HA 0.416 nan 4.420 nan 0.000 0.280 110 P C -0.694 176.611 177.300 0.009 0.000 1.272 110 P CA -0.682 62.422 63.100 0.007 0.000 0.819 110 P CB 0.641 32.346 31.700 0.010 0.000 1.122 111 A N 0.924 123.751 122.820 0.011 0.000 2.520 111 A HA 0.407 4.723 4.320 -0.007 0.000 0.235 111 A C 0.574 178.165 177.584 0.011 0.000 1.065 111 A CA 0.102 52.146 52.037 0.011 0.000 0.764 111 A CB -0.866 18.141 19.000 0.013 0.000 1.002 111 A HN 0.634 nan 8.150 nan 0.000 0.502 112 A N 1.280 124.106 122.820 0.009 0.000 2.566 112 A HA 0.463 4.778 4.320 -0.007 0.000 0.245 112 A C 1.608 179.199 177.584 0.011 0.000 1.056 112 A CA 0.870 52.912 52.037 0.009 0.000 0.757 112 A CB -1.016 17.988 19.000 0.006 0.000 0.979 112 A HN 2.803 nan 8.150 nan 0.000 0.508 113 G N 2.226 111.033 108.800 0.012 0.000 2.137 113 G HA2 -0.182 3.773 3.960 -0.007 0.000 0.237 113 G HA3 -0.182 3.773 3.960 -0.007 0.000 0.237 113 G C 0.331 175.245 174.900 0.023 0.000 1.002 113 G CA 0.285 45.395 45.100 0.016 0.000 0.702 113 G HN 1.155 nan 8.290 nan 0.000 0.515 114 S N -0.328 115.387 115.700 0.024 0.000 2.505 114 S HA 0.490 4.956 4.470 -0.007 0.000 0.276 114 S C 0.601 175.224 174.600 0.039 0.000 1.274 114 S CA -0.275 57.944 58.200 0.031 0.000 1.053 114 S CB 1.767 64.983 63.200 0.027 0.000 0.919 114 S HN 0.647 nan 8.310 nan 0.000 0.490 115 V N 5.892 125.836 119.914 0.050 0.000 2.370 115 V HA 0.488 4.604 4.120 -0.007 0.000 0.279 115 V C -0.073 176.066 176.094 0.076 0.000 1.029 115 V CA -0.403 61.937 62.300 0.065 0.000 0.870 115 V CB 0.681 32.550 31.823 0.075 0.000 0.984 115 V HN 0.730 nan 8.190 nan 0.000 0.451 116 I N 5.183 125.800 120.570 0.079 0.000 2.608 116 I HA 0.518 4.684 4.170 -0.007 0.000 0.295 116 I C -0.978 175.208 176.117 0.114 0.000 1.049 116 I CA -0.756 60.595 61.300 0.085 0.000 1.063 116 I CB 2.259 40.286 38.000 0.046 0.000 1.248 116 I HN 0.450 nan 8.210 nan 0.000 0.424 117 L N 6.804 128.128 121.223 0.168 0.000 2.341 117 L HA 0.621 4.957 4.340 -0.007 0.000 0.278 117 L C -1.123 175.839 176.870 0.153 0.000 1.005 117 L CA -0.170 54.807 54.840 0.229 0.000 0.818 117 L CB 1.407 43.695 42.059 0.382 0.000 1.259 117 L HN 0.434 nan 8.230 nan 0.000 0.418 118 L N 2.153 123.428 121.223 0.087 0.000 2.416 118 L HA 0.512 4.848 4.340 -0.007 0.000 0.262 118 L C 0.140 177.019 176.870 0.015 0.000 1.093 118 L CA -0.872 53.950 54.840 -0.030 0.000 0.801 118 L CB 1.213 43.259 42.059 -0.022 0.000 1.191 118 L HN 0.619 nan 8.230 nan 0.000 0.459 119 E N 1.108 121.254 120.200 -0.091 0.000 2.392 119 E HA -0.020 4.325 4.350 -0.007 0.000 0.259 119 E C -0.058 176.535 176.600 -0.012 0.000 1.108 119 E CA -0.385 56.031 56.400 0.026 0.000 0.916 119 E CB 0.461 30.185 29.700 0.041 0.000 0.989 119 E HN 0.387 nan 8.360 nan 0.000 0.432 120 N N 3.093 121.680 118.700 -0.188 0.000 2.034 120 N HA -0.164 4.571 4.740 -0.007 0.000 0.293 120 N C 0.631 176.034 175.510 -0.180 0.000 1.336 120 N CA 0.496 53.335 53.050 -0.352 0.000 0.819 120 N CB 0.213 38.141 38.487 -0.932 0.000 1.071 120 N HN 0.598 nan 8.380 nan 0.000 0.495 121 L N 3.892 125.139 121.223 0.039 0.000 2.083 121 L HA -0.125 4.211 4.340 -0.007 0.000 0.209 121 L C 1.924 178.924 176.870 0.216 0.000 1.083 121 L CA 1.180 56.151 54.840 0.218 0.000 0.752 121 L CB -0.158 42.039 42.059 0.229 0.000 0.899 121 L HN 0.501 nan 8.230 nan 0.000 0.433 122 R N -0.744 119.802 120.500 0.076 0.000 2.328 122 R HA -0.017 4.319 4.340 -0.007 0.000 0.206 122 R C 1.254 177.638 176.300 0.140 0.000 0.990 122 R CA 0.053 56.177 56.100 0.039 0.000 1.085 122 R CB -0.056 30.239 30.300 -0.007 0.000 0.998 122 R HN 0.195 nan 8.270 nan 0.000 0.484 123 F N 0.010 119.968 119.950 0.013 0.000 2.661 123 F HA 0.028 4.552 4.527 -0.005 0.000 0.298 123 F C 0.959 176.573 175.800 -0.310 0.000 1.137 123 F CA 0.104 58.027 58.000 -0.129 0.000 1.454 123 F CB -0.208 38.708 39.000 -0.140 0.000 1.103 123 F HN 0.017 nan 8.300 nan 0.000 0.577 124 H N -0.790 118.324 119.070 0.074 0.000 2.476 124 H HA 0.176 4.728 4.556 -0.007 0.000 0.328 124 H C 1.101 176.272 175.328 -0.261 0.000 1.073 124 H CA -0.302 55.665 56.048 -0.136 0.000 1.229 124 H CB 2.735 32.315 29.762 -0.303 0.000 1.432 124 H HN -0.192 nan 8.280 nan 0.000 0.477 125 V N 3.581 123.414 119.914 -0.135 0.000 2.867 125 V HA -0.212 3.904 4.120 -0.007 0.000 0.260 125 V C 1.318 177.252 176.094 -0.266 0.000 1.099 125 V CA 1.846 64.043 62.300 -0.171 0.000 1.122 125 V CB -0.242 31.511 31.823 -0.117 0.000 0.708 125 V HN 0.648 nan 8.190 nan 0.000 0.490 126 E N -0.221 119.717 120.200 -0.435 0.000 2.347 126 E HA -0.164 4.182 4.350 -0.007 0.000 0.196 126 E C 1.934 178.193 176.600 -0.569 0.000 1.008 126 E CA 0.896 56.966 56.400 -0.549 0.000 0.852 126 E CB -0.086 29.182 29.700 -0.720 0.000 0.783 126 E HN 0.715 nan 8.360 nan 0.000 0.505 127 E N 1.403 121.234 120.200 -0.616 0.000 2.017 127 E HA -0.201 4.145 4.350 -0.007 0.000 0.193 127 E C 1.395 177.831 176.600 -0.273 0.000 0.997 127 E CA 1.669 57.934 56.400 -0.225 0.000 0.804 127 E CB 0.003 29.645 29.700 -0.096 0.000 0.757 127 E HN 0.303 nan 8.360 nan 0.000 0.448 128 E N -1.521 118.412 120.200 -0.446 0.000 2.299 128 E HA 0.110 4.456 4.350 -0.007 0.000 0.193 128 E C 1.063 177.519 176.600 -0.239 0.000 0.998 128 E CA 0.450 56.501 56.400 -0.581 0.000 0.851 128 E CB 0.219 29.570 29.700 -0.581 0.000 0.795 128 E HN 0.482 nan 8.360 nan 0.000 0.492 129 G N 2.254 110.943 108.800 -0.186 0.000 2.176 129 G HA2 -0.323 3.632 3.960 -0.007 0.000 0.253 129 G HA3 -0.323 3.632 3.960 -0.007 0.000 0.253 129 G C 0.201 175.041 174.900 -0.100 0.000 0.979 129 G CA 0.882 45.914 45.100 -0.113 0.000 0.641 129 G HN 0.354 nan 8.290 nan 0.000 0.530 130 K N -1.569 118.759 120.400 -0.121 0.000 2.597 130 K HA 0.734 5.050 4.320 -0.007 0.000 0.282 130 K C 0.094 176.632 176.600 -0.104 0.000 0.975 130 K CA -0.267 55.965 56.287 -0.092 0.000 0.867 130 K CB 1.348 33.807 32.500 -0.068 0.000 1.465 130 K HN 1.347 nan 8.250 nan 0.000 0.417 131 G N 1.049 109.801 108.800 -0.079 0.000 2.562 131 G HA2 0.393 4.348 3.960 -0.007 0.000 0.190 131 G HA3 0.393 4.348 3.960 -0.007 0.000 0.190 131 G C -1.688 173.180 174.900 -0.052 0.000 1.196 131 G CA -0.854 44.202 45.100 -0.072 0.000 0.986 131 G HN 0.517 nan 8.290 nan 0.000 0.512 132 K N 0.489 120.861 120.400 -0.048 0.000 2.444 132 K HA 0.440 4.755 4.320 -0.007 0.000 0.252 132 K C -0.829 175.748 176.600 -0.038 0.000 0.993 132 K CA -0.852 55.413 56.287 -0.037 0.000 0.847 132 K CB 2.368 34.852 32.500 -0.027 0.000 1.340 132 K HN 0.719 nan 8.250 nan 0.000 0.446 133 D N 0.182 120.562 120.400 -0.032 0.000 2.376 133 D HA 0.054 4.690 4.640 -0.007 0.000 0.268 133 D C 0.752 177.034 176.300 -0.030 0.000 1.252 133 D CA -0.317 53.663 54.000 -0.033 0.000 1.041 133 D CB 0.418 41.201 40.800 -0.028 0.000 1.109 133 D HN 0.477 nan 8.370 nan 0.000 0.552 134 A N -0.396 122.406 122.820 -0.031 0.000 2.125 134 A HA -0.078 4.237 4.320 -0.007 0.000 0.219 134 A C 2.194 179.769 177.584 -0.015 0.000 1.156 134 A CA 1.411 53.433 52.037 -0.026 0.000 0.671 134 A CB -0.465 18.517 19.000 -0.030 0.000 0.794 134 A HN 0.462 nan 8.150 nan 0.000 0.459 135 S N -2.205 113.487 115.700 -0.014 0.000 2.412 135 S HA 0.382 4.848 4.470 -0.007 0.000 0.223 135 S C 1.384 175.981 174.600 -0.005 0.000 1.048 135 S CA 0.857 59.052 58.200 -0.008 0.000 0.954 135 S CB 0.334 63.529 63.200 -0.009 0.000 0.840 135 S HN 1.346 nan 8.310 nan 0.000 0.503 136 G N 1.486 110.281 108.800 -0.008 0.000 2.731 136 G HA2 -0.062 3.893 3.960 -0.007 0.000 0.219 136 G HA3 -0.062 3.893 3.960 -0.007 0.000 0.219 136 G C -0.794 174.100 174.900 -0.010 0.000 0.989 136 G CA -0.751 44.346 45.100 -0.006 0.000 0.871 136 G HN 0.275 nan 8.290 nan 0.000 0.591 137 N N 1.747 120.439 118.700 -0.013 0.000 2.430 137 N HA 0.406 5.142 4.740 -0.007 0.000 0.292 137 N C 0.109 175.607 175.510 -0.019 0.000 1.051 137 N CA -0.466 52.576 53.050 -0.014 0.000 0.917 137 N CB 1.472 39.951 38.487 -0.014 0.000 1.164 137 N HN 0.084 nan 8.380 nan 0.000 0.484 138 K N 0.666 121.055 120.400 -0.019 0.000 2.469 138 K HA 0.147 4.462 4.320 -0.007 0.000 0.274 138 K C 0.045 176.629 176.600 -0.027 0.000 0.983 138 K CA -0.022 56.251 56.287 -0.024 0.000 0.974 138 K CB 0.305 32.792 32.500 -0.021 0.000 0.913 138 K HN 0.448 nan 8.250 nan 0.000 0.493 139 V N -0.843 119.051 119.914 -0.033 0.000 2.612 139 V HA 0.345 4.461 4.120 -0.007 0.000 0.301 139 V C -0.478 175.591 176.094 -0.041 0.000 1.059 139 V CA -1.247 61.032 62.300 -0.035 0.000 0.886 139 V CB 1.427 33.227 31.823 -0.038 0.000 1.007 139 V HN 0.736 nan 8.190 nan 0.000 0.426 140 K N 3.704 124.084 120.400 -0.035 0.000 2.248 140 K HA 0.843 5.158 4.320 -0.007 0.000 0.281 140 K C 0.200 176.777 176.600 -0.038 0.000 1.054 140 K CA -0.042 56.223 56.287 -0.036 0.000 0.903 140 K CB 1.847 34.330 32.500 -0.028 0.000 1.077 140 K HN 1.073 nan 8.250 nan 0.000 0.474 141 A N 3.726 126.517 122.820 -0.049 0.000 2.466 141 A HA 0.060 4.376 4.320 -0.007 0.000 0.238 141 A C -0.393 177.170 177.584 -0.035 0.000 1.074 141 A CA -0.253 51.754 52.037 -0.051 0.000 0.774 141 A CB 0.015 18.971 19.000 -0.073 0.000 1.015 141 A HN 0.862 nan 8.150 nan 0.000 0.498 142 E N 2.166 122.348 120.200 -0.029 0.000 2.266 142 E HA 0.259 4.605 4.350 -0.007 0.000 0.277 142 E C -1.552 175.040 176.600 -0.013 0.000 1.018 142 E CA -1.749 54.641 56.400 -0.018 0.000 0.840 142 E CB 1.075 30.768 29.700 -0.012 0.000 1.082 142 E HN 0.481 nan 8.360 nan 0.000 0.395 143 P HA -0.240 nan 4.420 nan 0.000 0.216 143 P C 0.881 178.183 177.300 0.003 0.000 1.150 143 P CA 1.262 64.360 63.100 -0.003 0.000 0.837 143 P CB 0.219 31.916 31.700 -0.004 0.000 0.786 144 A N 0.767 123.589 122.820 0.003 0.000 1.902 144 A HA -0.173 4.142 4.320 -0.007 0.000 0.217 144 A C 2.292 179.887 177.584 0.017 0.000 1.181 144 A CA 1.591 53.632 52.037 0.008 0.000 0.623 144 A CB -1.006 17.997 19.000 0.005 0.000 0.818 144 A HN 0.115 nan 8.150 nan 0.000 0.443 145 K N -0.416 119.993 120.400 0.014 0.000 2.026 145 K HA -0.083 4.233 4.320 -0.007 0.000 0.208 145 K C 1.880 178.507 176.600 0.045 0.000 1.048 145 K CA 1.558 57.859 56.287 0.023 0.000 0.929 145 K CB -0.413 32.088 32.500 0.001 0.000 0.713 145 K HN 0.546 nan 8.250 nan 0.000 0.439 146 I N 1.008 121.594 120.570 0.026 0.000 2.226 146 I HA -0.248 3.917 4.170 -0.007 0.000 0.245 146 I C 2.541 178.708 176.117 0.084 0.000 1.100 146 I CA 1.149 62.479 61.300 0.049 0.000 1.374 146 I CB -0.253 37.755 38.000 0.014 0.000 1.057 146 I HN 0.174 nan 8.210 nan 0.000 0.413 147 E N 1.652 121.879 120.200 0.045 0.000 2.110 147 E HA -0.207 4.139 4.350 -0.007 0.000 0.193 147 E C 2.018 178.641 176.600 0.039 0.000 0.988 147 E CA 1.752 58.171 56.400 0.032 0.000 0.804 147 E CB -0.136 29.572 29.700 0.013 0.000 0.745 147 E HN 0.427 nan 8.360 nan 0.000 0.458 148 A N -0.130 122.724 122.820 0.057 0.000 1.873 148 A HA -0.083 4.232 4.320 -0.007 0.000 0.215 148 A C 2.285 179.917 177.584 0.081 0.000 1.186 148 A CA 1.211 53.281 52.037 0.055 0.000 0.616 148 A CB -1.110 17.924 19.000 0.057 0.000 0.823 148 A HN 0.452 nan 8.150 nan 0.000 0.442 149 F N 0.581 120.497 119.950 -0.056 0.000 2.120 149 F HA -0.279 4.244 4.527 -0.007 0.000 0.300 149 F C 2.588 178.341 175.800 -0.079 0.000 1.095 149 F CA 2.024 59.973 58.000 -0.084 0.000 1.249 149 F CB -0.001 38.950 39.000 -0.081 0.000 0.995 149 F HN 0.139 nan 8.300 nan 0.000 0.480 150 R N -0.282 120.220 120.500 0.004 0.000 2.090 150 R HA -0.054 4.281 4.340 -0.007 0.000 0.228 150 R C 2.340 178.559 176.300 -0.134 0.000 1.110 150 R CA 0.966 57.010 56.100 -0.094 0.000 0.973 150 R CB -0.610 29.677 30.300 -0.021 0.000 0.869 150 R HN 0.338 nan 8.270 nan 0.000 0.440 151 A N 0.409 123.175 122.820 -0.089 0.000 1.968 151 A HA -0.071 4.245 4.320 -0.007 0.000 0.217 151 A C 2.137 179.655 177.584 -0.110 0.000 1.169 151 A CA 1.198 53.185 52.037 -0.084 0.000 0.638 151 A CB -0.236 18.735 19.000 -0.048 0.000 0.812 151 A HN 0.159 nan 8.150 nan 0.000 0.446 152 S N -0.054 115.558 115.700 -0.147 0.000 2.356 152 S HA -0.104 4.361 4.470 -0.007 0.000 0.223 152 S C 1.802 176.275 174.600 -0.211 0.000 1.032 152 S CA 1.590 59.684 58.200 -0.176 0.000 1.005 152 S CB -0.408 62.653 63.200 -0.232 0.000 0.867 152 S HN 0.556 nan 8.310 nan 0.000 0.449 153 L N 0.741 121.789 121.223 -0.292 0.000 2.109 153 L HA 0.008 4.344 4.340 -0.007 0.000 0.207 153 L C 2.323 179.105 176.870 -0.148 0.000 1.086 153 L CA 0.791 55.480 54.840 -0.252 0.000 0.760 153 L CB -0.561 41.309 42.059 -0.314 0.000 0.910 153 L HN 0.197 nan 8.230 nan 0.000 0.437 154 S N -0.196 115.417 115.700 -0.144 0.000 2.474 154 S HA -0.089 4.377 4.470 -0.007 0.000 0.235 154 S C 1.811 176.368 174.600 -0.072 0.000 0.997 154 S CA 0.929 59.065 58.200 -0.107 0.000 0.949 154 S CB -0.082 63.051 63.200 -0.112 0.000 0.766 154 S HN 0.379 nan 8.310 nan 0.000 0.517 155 K N 0.963 121.318 120.400 -0.074 0.000 2.365 155 K HA 0.189 4.505 4.320 -0.007 0.000 0.197 155 K C 1.483 178.059 176.600 -0.041 0.000 1.042 155 K CA 0.390 56.646 56.287 -0.053 0.000 0.987 155 K CB -0.157 32.310 32.500 -0.054 0.000 0.779 155 K HN 0.336 nan 8.250 nan 0.000 0.484 156 L N 0.271 121.466 121.223 -0.047 0.000 2.275 156 L HA -0.047 4.288 4.340 -0.007 0.000 0.215 156 L C 1.230 178.095 176.870 -0.010 0.000 1.119 156 L CA 0.452 55.273 54.840 -0.032 0.000 0.790 156 L CB -0.387 41.648 42.059 -0.041 0.000 0.919 156 L HN 0.126 nan 8.230 nan 0.000 0.443 157 G N -1.845 106.954 108.800 -0.001 0.000 2.694 157 G HA2 0.308 4.264 3.960 -0.007 0.000 0.290 157 G HA3 0.308 4.264 3.960 -0.007 0.000 0.290 157 G C -0.626 174.281 174.900 0.012 0.000 1.386 157 G CA -0.370 44.739 45.100 0.015 0.000 0.872 157 G HN -0.184 nan 8.290 nan 0.000 0.475 158 D N -1.173 119.238 120.400 0.017 0.000 2.301 158 D HA 0.092 4.727 4.640 -0.007 0.000 0.206 158 D C 1.329 177.646 176.300 0.028 0.000 0.979 158 D CA 1.176 55.185 54.000 0.016 0.000 0.874 158 D CB 0.941 41.749 40.800 0.014 0.000 0.968 158 D HN 0.420 nan 8.370 nan 0.000 0.510 159 V N -2.518 117.424 119.914 0.046 0.000 3.182 159 V HA 0.647 4.763 4.120 -0.007 0.000 0.308 159 V C -1.626 174.546 176.094 0.129 0.000 1.240 159 V CA -1.186 61.157 62.300 0.072 0.000 1.063 159 V CB 2.604 34.456 31.823 0.049 0.000 1.076 159 V HN -0.016 nan 8.190 nan 0.000 0.446 160 Y N 0.203 120.486 120.300 -0.028 0.000 2.421 160 Y HA 0.814 5.363 4.550 -0.002 0.000 0.339 160 Y C -1.325 174.550 175.900 -0.042 0.000 0.996 160 Y CA -0.812 57.266 58.100 -0.036 0.000 1.046 160 Y CB 2.097 40.535 38.460 -0.037 0.000 1.226 160 Y HN 0.677 nan 8.280 nan 0.000 0.445 161 V N 6.032 125.631 119.914 -0.525 0.000 2.459 161 V HA 0.365 4.481 4.120 -0.007 0.000 0.295 161 V C -0.701 174.888 176.094 -0.842 0.000 1.029 161 V CA -0.951 61.023 62.300 -0.542 0.000 0.874 161 V CB 1.694 33.337 31.823 -0.300 0.000 0.985 161 V HN 0.773 nan 8.190 nan 0.000 0.438 162 N N 2.837 121.177 118.700 -0.600 0.000 2.485 162 N HA 0.266 5.001 4.740 -0.007 0.000 0.243 162 N C -0.190 175.214 175.510 -0.176 0.000 0.987 162 N CA -0.181 52.647 53.050 -0.369 0.000 0.940 162 N CB 1.479 39.861 38.487 -0.176 0.000 1.122 162 N HN 0.616 nan 8.380 nan 0.000 0.509 163 D N 1.759 122.073 120.400 -0.143 0.000 2.368 163 D HA 0.219 4.855 4.640 -0.007 0.000 0.218 163 D C 0.018 176.335 176.300 0.029 0.000 1.112 163 D CA 0.030 54.005 54.000 -0.042 0.000 0.834 163 D CB 0.241 41.018 40.800 -0.038 0.000 0.953 163 D HN 0.535 nan 8.370 nan 0.000 0.505 164 A N 0.383 123.212 122.820 0.016 0.000 3.215 164 A HA 0.164 4.480 4.320 -0.007 0.000 0.269 164 A C 1.017 178.662 177.584 0.102 0.000 1.517 164 A CA -0.558 51.507 52.037 0.046 0.000 1.221 164 A CB -1.161 17.841 19.000 0.003 0.000 1.160 164 A HN 0.276 nan 8.150 nan 0.000 0.620 165 F N 1.272 121.250 119.950 0.048 0.000 2.126 165 F HA -0.089 4.436 4.527 -0.003 0.000 0.299 165 F C 2.048 177.895 175.800 0.079 0.000 1.096 165 F CA 2.174 60.211 58.000 0.062 0.000 1.255 165 F CB -0.112 38.938 39.000 0.084 0.000 0.997 165 F HN 0.425 nan 8.300 nan 0.000 0.479 166 G N -1.404 107.396 108.800 -0.001 0.000 2.527 166 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.219 166 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.219 166 G C 1.186 176.089 174.900 0.005 0.000 1.117 166 G CA 1.396 46.465 45.100 -0.053 0.000 0.759 166 G HN 0.429 nan 8.290 nan 0.000 0.556 167 T N -0.107 114.435 114.554 -0.020 0.000 3.040 167 T HA 0.438 4.783 4.350 -0.007 0.000 0.266 167 T C 2.360 176.987 174.700 -0.122 0.000 1.005 167 T CA 0.376 62.444 62.100 -0.052 0.000 0.906 167 T CB 0.640 69.511 68.868 0.006 0.000 1.082 167 T HN 0.280 nan 8.240 nan 0.000 0.531 168 A N 2.487 125.246 122.820 -0.101 0.000 2.032 168 A HA -0.210 4.105 4.320 -0.007 0.000 0.221 168 A C 1.976 179.523 177.584 -0.061 0.000 1.165 168 A CA 1.723 53.702 52.037 -0.096 0.000 0.645 168 A CB -0.728 18.170 19.000 -0.170 0.000 0.807 168 A HN 0.758 nan 8.150 nan 0.000 0.453 169 H N -1.151 117.776 119.070 -0.240 0.000 2.547 169 H HA 0.157 4.709 4.556 -0.008 0.000 0.266 169 H C -0.203 174.992 175.328 -0.220 0.000 0.988 169 H CA 0.172 56.100 56.048 -0.200 0.000 1.147 169 H CB -0.267 29.380 29.762 -0.192 0.000 1.365 169 H HN 0.186 nan 8.280 nan 0.000 0.589 170 R N 1.353 121.536 120.500 -0.529 0.000 2.229 170 R HA 0.427 4.763 4.340 -0.007 0.000 0.328 170 R C -0.010 176.027 176.300 -0.437 0.000 1.009 170 R CA -0.054 55.632 56.100 -0.690 0.000 0.864 170 R CB 1.052 30.682 30.300 -1.115 0.000 1.085 170 R HN 0.289 nan 8.270 nan 0.000 0.453 171 A N 4.515 127.150 122.820 -0.308 0.000 3.019 171 A HA 0.135 4.451 4.320 -0.007 0.000 0.262 171 A C -0.051 177.541 177.584 0.014 0.000 1.509 171 A CA -0.257 51.714 52.037 -0.110 0.000 1.159 171 A CB -0.695 18.273 19.000 -0.054 0.000 1.042 171 A HN 0.718 nan 8.150 nan 0.000 0.641 172 H N -1.158 117.874 119.070 -0.063 0.000 2.509 172 H HA 0.232 4.784 4.556 -0.007 0.000 0.359 172 H C 1.152 176.483 175.328 0.004 0.000 1.253 172 H CA -0.497 55.527 56.048 -0.041 0.000 1.373 172 H CB 1.068 30.790 29.762 -0.067 0.000 1.555 172 H HN 0.352 nan 8.280 nan 0.000 0.586 173 S N 0.300 116.111 115.700 0.185 0.000 2.383 173 S HA -0.177 4.289 4.470 -0.007 0.000 0.227 173 S C 2.215 176.882 174.600 0.113 0.000 1.026 173 S CA 1.395 59.688 58.200 0.155 0.000 0.981 173 S CB -0.266 63.099 63.200 0.276 0.000 0.818 173 S HN 0.742 nan 8.310 nan 0.000 0.472 174 S N 0.517 116.310 115.700 0.155 0.000 2.507 174 S HA 0.073 4.539 4.470 -0.007 0.000 0.235 174 S C 1.598 176.280 174.600 0.136 0.000 0.988 174 S CA 0.648 58.913 58.200 0.108 0.000 0.944 174 S CB -0.197 63.082 63.200 0.131 0.000 0.762 174 S HN 0.282 nan 8.310 nan 0.000 0.526 175 M N 0.979 120.646 119.600 0.112 0.000 2.657 175 M HA 0.262 4.738 4.480 -0.007 0.000 0.262 175 M C 2.113 178.455 176.300 0.070 0.000 1.213 175 M CA 0.996 56.362 55.300 0.110 0.000 1.182 175 M CB -0.208 32.412 32.600 0.033 0.000 1.303 175 M HN 0.448 nan 8.290 nan 0.000 0.501 176 V N -3.615 116.310 119.914 0.018 0.000 3.612 176 V HA 0.479 4.594 4.120 -0.007 0.000 0.268 176 V C 1.397 177.450 176.094 -0.069 0.000 1.365 176 V CA 0.941 63.229 62.300 -0.020 0.000 1.044 176 V CB -0.205 31.612 31.823 -0.009 0.000 0.820 176 V HN 0.321 nan 8.190 nan 0.000 0.444 177 G N 0.583 109.339 108.800 -0.074 0.000 3.277 177 G HA2 0.309 4.265 3.960 -0.007 0.000 0.243 177 G HA3 0.309 4.265 3.960 -0.007 0.000 0.243 177 G C 0.341 175.145 174.900 -0.160 0.000 1.107 177 G CA 0.253 45.301 45.100 -0.086 0.000 0.771 177 G HN 0.357 nan 8.290 nan 0.000 0.544 178 V N 2.086 121.823 119.914 -0.295 0.000 2.585 178 V HA 0.123 4.239 4.120 -0.007 0.000 0.296 178 V C -0.438 175.463 176.094 -0.322 0.000 1.035 178 V CA -0.388 61.676 62.300 -0.394 0.000 1.084 178 V CB 0.869 32.221 31.823 -0.784 0.000 0.953 178 V HN 0.241 nan 8.190 nan 0.000 0.483 179 N N 6.276 124.849 118.700 -0.212 0.000 2.707 179 N HA 0.601 5.337 4.740 -0.007 0.000 0.235 179 N C -0.988 174.455 175.510 -0.111 0.000 1.028 179 N CA -0.133 52.832 53.050 -0.141 0.000 0.906 179 N CB 1.479 39.908 38.487 -0.095 0.000 1.131 179 N HN 0.536 nan 8.380 nan 0.000 0.509 180 L N 1.359 122.520 121.223 -0.104 0.000 2.472 180 L HA 0.418 4.753 4.340 -0.007 0.000 0.260 180 L C -1.571 175.282 176.870 -0.028 0.000 0.963 180 L CA -1.688 53.121 54.840 -0.051 0.000 0.829 180 L CB 2.955 44.998 42.059 -0.028 0.000 1.348 180 L HN 0.067 nan 8.230 nan 0.000 0.408 181 P HA -0.159 nan 4.420 nan 0.000 0.216 181 P C -0.387 176.919 177.300 0.010 0.000 1.157 181 P CA 1.387 64.485 63.100 -0.003 0.000 0.880 181 P CB 0.234 31.934 31.700 0.001 0.000 0.791 182 Q N -0.161 119.655 119.800 0.025 0.000 2.368 182 Q HA 0.345 4.681 4.340 -0.007 0.000 0.263 182 Q C -0.478 175.573 176.000 0.084 0.000 1.009 182 Q CA -0.318 55.509 55.803 0.040 0.000 0.818 182 Q CB 1.635 30.393 28.738 0.032 0.000 1.239 182 Q HN 0.101 nan 8.270 nan 0.000 0.464 183 K N 1.726 122.189 120.400 0.104 0.000 2.572 183 K HA 0.603 4.918 4.320 -0.007 0.000 0.244 183 K C -1.201 175.483 176.600 0.139 0.000 0.965 183 K CA -0.324 56.107 56.287 0.241 0.000 0.943 183 K CB 1.746 34.392 32.500 0.243 0.000 1.154 183 K HN 0.536 nan 8.250 nan 0.000 0.447 184 A N 1.693 124.541 122.820 0.047 0.000 2.340 184 A HA 0.761 5.076 4.320 -0.007 0.000 0.331 184 A C 0.045 177.564 177.584 -0.108 0.000 1.140 184 A CA -0.704 51.307 52.037 -0.043 0.000 0.801 184 A CB 1.235 20.185 19.000 -0.084 0.000 1.234 184 A HN 0.682 nan 8.150 nan 0.000 0.469 185 G N 0.483 109.224 108.800 -0.099 0.000 2.370 185 G HA2 0.492 4.448 3.960 -0.007 0.000 0.272 185 G HA3 0.492 4.448 3.960 -0.007 0.000 0.272 185 G C 0.457 175.235 174.900 -0.204 0.000 1.208 185 G CA 0.315 45.348 45.100 -0.111 0.000 0.856 185 G HN 1.088 nan 8.290 nan 0.000 0.500 186 G N 0.303 108.979 108.800 -0.207 0.000 2.616 186 G HA2 0.357 4.312 3.960 -0.007 0.000 0.268 186 G HA3 0.357 4.312 3.960 -0.007 0.000 0.268 186 G C 0.620 175.407 174.900 -0.188 0.000 1.213 186 G CA -0.544 44.380 45.100 -0.293 0.000 0.926 186 G HN 0.396 nan 8.290 nan 0.000 0.523 187 F N -0.393 119.511 119.950 -0.077 0.000 2.250 187 F HA -0.050 4.502 4.527 0.041 0.000 0.301 187 F C 2.350 178.146 175.800 -0.007 0.000 1.077 187 F CA 0.570 58.534 58.000 -0.061 0.000 1.348 187 F CB -0.446 38.509 39.000 -0.074 0.000 1.040 187 F HN 0.273 nan 8.300 nan 0.000 0.509 188 L N -0.759 120.569 121.223 0.175 0.000 2.068 188 L HA -0.084 4.252 4.340 -0.007 0.000 0.204 188 L C 2.333 179.270 176.870 0.111 0.000 1.076 188 L CA 1.357 56.286 54.840 0.149 0.000 0.753 188 L CB -0.769 41.382 42.059 0.153 0.000 0.910 188 L HN 0.115 nan 8.230 nan 0.000 0.439 189 M N -0.121 119.543 119.600 0.106 0.000 2.108 189 M HA -0.256 4.220 4.480 -0.007 0.000 0.261 189 M C 2.292 178.624 176.300 0.054 0.000 1.066 189 M CA 1.985 57.352 55.300 0.112 0.000 1.107 189 M CB -0.430 32.227 32.600 0.095 0.000 1.356 189 M HN 0.260 nan 8.290 nan 0.000 0.406 190 K N -0.347 120.085 120.400 0.052 0.000 2.001 190 K HA -0.237 4.079 4.320 -0.007 0.000 0.208 190 K C 2.201 178.816 176.600 0.025 0.000 1.048 190 K CA 1.787 58.100 56.287 0.043 0.000 0.932 190 K CB -0.297 32.248 32.500 0.074 0.000 0.715 190 K HN 0.384 nan 8.250 nan 0.000 0.437 191 K N 0.618 121.056 120.400 0.062 0.000 2.009 191 K HA -0.195 4.121 4.320 -0.007 0.000 0.210 191 K C 1.881 178.493 176.600 0.020 0.000 1.049 191 K CA 1.825 58.151 56.287 0.065 0.000 0.929 191 K CB -0.014 32.582 32.500 0.160 0.000 0.714 191 K HN 0.169 nan 8.250 nan 0.000 0.440 192 E N 0.811 120.989 120.200 -0.036 0.000 2.058 192 E HA -0.217 4.129 4.350 -0.007 0.000 0.194 192 E C 2.196 178.739 176.600 -0.095 0.000 0.997 192 E CA 1.368 57.636 56.400 -0.220 0.000 0.801 192 E CB -0.244 28.893 29.700 -0.938 0.000 0.746 192 E HN 0.414 nan 8.360 nan 0.000 0.450 193 L N 0.621 121.800 121.223 -0.072 0.000 2.093 193 L HA -0.151 4.184 4.340 -0.007 0.000 0.208 193 L C 2.082 178.966 176.870 0.023 0.000 1.085 193 L CA 0.921 55.789 54.840 0.046 0.000 0.755 193 L CB -0.439 41.655 42.059 0.059 0.000 0.904 193 L HN 0.124 nan 8.230 nan 0.000 0.435 194 N N -1.036 117.627 118.700 -0.062 0.000 2.142 194 N HA -0.198 4.538 4.740 -0.007 0.000 0.186 194 N C 1.829 177.199 175.510 -0.233 0.000 1.023 194 N CA 1.110 54.068 53.050 -0.153 0.000 0.852 194 N CB -0.146 38.206 38.487 -0.225 0.000 0.998 194 N HN 0.201 nan 8.380 nan 0.000 0.424 195 Y N -0.014 120.117 120.300 -0.282 0.000 2.070 195 Y HA -0.204 4.337 4.550 -0.015 0.000 0.280 195 Y C 1.760 177.443 175.900 -0.361 0.000 1.148 195 Y CA 1.359 59.196 58.100 -0.439 0.000 1.125 195 Y CB -0.326 37.605 38.460 -0.882 0.000 0.975 195 Y HN 0.046 nan 8.280 nan 0.000 0.492 196 F N -1.289 118.647 119.950 -0.023 0.000 2.365 196 F HA -0.153 4.368 4.527 -0.009 0.000 0.300 196 F C 2.218 178.016 175.800 -0.003 0.000 1.090 196 F CA 0.859 58.867 58.000 0.014 0.000 1.408 196 F CB -0.413 38.618 39.000 0.052 0.000 1.060 196 F HN 0.035 nan 8.300 nan 0.000 0.534 197 A N -0.090 122.800 122.820 0.116 0.000 1.901 197 A HA -0.032 4.284 4.320 -0.007 0.000 0.210 197 A C 2.064 179.637 177.584 -0.018 0.000 1.208 197 A CA 0.530 52.601 52.037 0.056 0.000 0.644 197 A CB -0.354 18.670 19.000 0.041 0.000 0.863 197 A HN 0.192 nan 8.150 nan 0.000 0.454 198 K N 0.241 120.598 120.400 -0.071 0.000 2.360 198 K HA -0.059 4.257 4.320 -0.007 0.000 0.201 198 K C 1.831 178.343 176.600 -0.147 0.000 1.046 198 K CA 0.988 57.204 56.287 -0.117 0.000 0.940 198 K CB -0.202 32.197 32.500 -0.168 0.000 0.748 198 K HN 0.454 nan 8.250 nan 0.000 0.465 199 A N 0.326 123.058 122.820 -0.147 0.000 2.030 199 A HA 0.084 4.400 4.320 -0.007 0.000 0.215 199 A C 1.822 179.260 177.584 -0.242 0.000 1.164 199 A CA 0.503 52.389 52.037 -0.251 0.000 0.697 199 A CB 0.061 18.922 19.000 -0.232 0.000 0.827 199 A HN 0.128 nan 8.150 nan 0.000 0.457 200 L N -1.614 119.572 121.223 -0.061 0.000 2.463 200 L HA 0.113 4.449 4.340 -0.007 0.000 0.219 200 L C 2.101 178.979 176.870 0.014 0.000 1.088 200 L CA 0.728 55.585 54.840 0.028 0.000 0.849 200 L CB 0.092 42.219 42.059 0.113 0.000 1.012 200 L HN 0.354 nan 8.230 nan 0.000 0.468 201 E N -0.377 119.813 120.200 -0.017 0.000 2.206 201 E HA -0.005 4.340 4.350 -0.007 0.000 0.195 201 E C 0.924 177.505 176.600 -0.033 0.000 0.935 201 E CA 0.557 56.951 56.400 -0.011 0.000 0.875 201 E CB 0.556 30.251 29.700 -0.008 0.000 0.841 201 E HN 0.180 nan 8.360 nan 0.000 0.477 202 S N 0.853 116.513 115.700 -0.066 0.000 2.256 202 S HA 0.417 4.883 4.470 -0.007 0.000 0.210 202 S C -2.706 171.824 174.600 -0.116 0.000 1.329 202 S CA -1.430 56.727 58.200 -0.072 0.000 1.267 202 S CB 0.153 63.315 63.200 -0.063 0.000 1.086 202 S HN -0.163 nan 8.310 nan 0.000 0.468 203 P HA 0.143 nan 4.420 nan 0.000 0.267 203 P C -0.097 177.095 177.300 -0.179 0.000 1.200 203 P CA 0.186 63.115 63.100 -0.284 0.000 0.772 203 P CB 0.420 31.921 31.700 -0.332 0.000 0.855 204 E N 2.842 122.924 120.200 -0.197 0.000 2.338 204 E HA 0.200 4.546 4.350 -0.007 0.000 0.272 204 E C 0.197 176.779 176.600 -0.030 0.000 1.029 204 E CA 0.094 56.438 56.400 -0.094 0.000 0.872 204 E CB 0.770 30.423 29.700 -0.078 0.000 1.015 204 E HN 0.353 nan 8.360 nan 0.000 0.417 205 R N 2.649 123.156 120.500 0.011 0.000 2.670 205 R HA 0.440 4.775 4.340 -0.007 0.000 0.289 205 R C -2.340 173.988 176.300 0.045 0.000 0.965 205 R CA -1.956 54.179 56.100 0.058 0.000 0.899 205 R CB 1.263 31.595 30.300 0.053 0.000 1.173 205 R HN 0.243 nan 8.270 nan 0.000 0.456 206 P HA 0.044 nan 4.420 nan 0.000 0.271 206 P C -1.153 176.247 177.300 0.166 0.000 1.218 206 P CA -0.010 63.143 63.100 0.089 0.000 0.780 206 P CB 0.418 32.148 31.700 0.051 0.000 0.901 207 F N 3.865 123.809 119.950 -0.009 0.000 2.427 207 F HA 0.530 5.054 4.527 -0.006 0.000 0.346 207 F C -0.936 174.855 175.800 -0.015 0.000 1.120 207 F CA -1.360 56.635 58.000 -0.009 0.000 1.033 207 F CB 0.834 39.834 39.000 -0.001 0.000 1.126 207 F HN 0.118 nan 8.300 nan 0.000 0.462 208 L N 6.812 128.035 121.223 0.000 0.000 2.346 208 L HA 0.823 5.159 4.340 -0.007 0.000 0.276 208 L C -1.289 175.384 176.870 -0.328 0.000 1.006 208 L CA -0.317 54.386 54.840 -0.230 0.000 0.817 208 L CB 1.660 43.656 42.059 -0.106 0.000 1.272 208 L HN 0.634 nan 8.230 nan 0.000 0.421 209 A N 6.274 128.859 122.820 -0.393 0.000 2.303 209 A HA 0.756 5.072 4.320 -0.007 0.000 0.320 209 A C -0.759 176.701 177.584 -0.206 0.000 1.192 209 A CA -0.489 51.390 52.037 -0.264 0.000 0.821 209 A CB 0.412 19.233 19.000 -0.298 0.000 1.188 209 A HN 0.694 nan 8.150 nan 0.000 0.492 210 I N 3.472 123.947 120.570 -0.157 0.000 2.330 210 I HA 0.332 4.498 4.170 -0.007 0.000 0.289 210 I C -0.854 175.225 176.117 -0.063 0.000 1.001 210 I CA -0.197 60.933 61.300 -0.283 0.000 1.193 210 I CB 1.104 38.675 38.000 -0.716 0.000 1.345 210 I HN 0.452 nan 8.210 nan 0.000 0.461 211 L N 6.258 127.415 121.223 -0.110 0.000 2.325 211 L HA 0.751 5.086 4.340 -0.007 0.000 0.281 211 L C 0.363 177.209 176.870 -0.039 0.000 1.004 211 L CA -0.446 54.383 54.840 -0.019 0.000 0.823 211 L CB 1.736 43.764 42.059 -0.052 0.000 1.236 211 L HN 0.676 nan 8.230 nan 0.000 0.415 212 G N 0.933 109.764 108.800 0.052 0.000 2.685 212 G HA2 0.889 4.845 3.960 -0.007 0.000 0.298 212 G HA3 0.889 4.845 3.960 -0.007 0.000 0.298 212 G C -0.595 174.324 174.900 0.032 0.000 1.277 212 G CA -0.476 44.647 45.100 0.038 0.000 0.986 212 G HN 0.897 nan 8.290 nan 0.000 0.487 213 G N -2.241 106.581 108.800 0.036 0.000 2.361 213 G HA2 0.549 4.505 3.960 -0.007 0.000 0.305 213 G HA3 0.549 4.505 3.960 -0.007 0.000 0.305 213 G C 0.258 175.191 174.900 0.056 0.000 1.367 213 G CA 0.405 45.531 45.100 0.043 0.000 0.951 213 G HN 1.532 nan 8.290 nan 0.000 0.615 214 A N -0.282 122.572 122.820 0.057 0.000 1.884 214 A HA 0.544 4.860 4.320 -0.007 0.000 0.212 214 A C 1.103 178.721 177.584 0.057 0.000 1.265 214 A CA 1.341 53.416 52.037 0.064 0.000 0.626 214 A CB -0.102 18.923 19.000 0.043 0.000 0.943 214 A HN 0.567 nan 8.150 nan 0.000 0.466 215 K N -0.145 120.275 120.400 0.034 0.000 2.183 215 K HA 0.407 4.723 4.320 -0.007 0.000 0.274 215 K C 0.491 177.109 176.600 0.030 0.000 1.009 215 K CA -0.113 56.187 56.287 0.022 0.000 0.888 215 K CB 2.302 34.803 32.500 0.002 0.000 1.078 215 K HN 0.098 nan 8.250 nan 0.000 0.459 216 V N 3.053 122.988 119.914 0.035 0.000 2.725 216 V HA -0.086 4.029 4.120 -0.007 0.000 0.247 216 V C 1.846 177.961 176.094 0.034 0.000 1.058 216 V CA 1.929 64.266 62.300 0.063 0.000 1.080 216 V CB -0.026 31.877 31.823 0.134 0.000 0.713 216 V HN 0.922 nan 8.190 nan 0.000 0.465 217 A N 0.703 123.521 122.820 -0.003 0.000 1.894 217 A HA -0.378 3.938 4.320 -0.007 0.000 0.220 217 A C 1.789 179.375 177.584 0.002 0.000 1.237 217 A CA 2.752 54.781 52.037 -0.013 0.000 0.660 217 A CB -1.350 17.633 19.000 -0.028 0.000 0.835 217 A HN 0.638 nan 8.150 nan 0.000 0.461 218 D N -0.787 119.616 120.400 0.005 0.000 2.315 218 D HA -0.110 4.526 4.640 -0.007 0.000 0.211 218 D C 1.414 177.722 176.300 0.013 0.000 0.977 218 D CA 1.649 55.654 54.000 0.008 0.000 0.894 218 D CB -0.144 40.662 40.800 0.010 0.000 0.910 218 D HN 0.647 nan 8.370 nan 0.000 0.490 219 K N -0.738 119.677 120.400 0.024 0.000 2.477 219 K HA 0.159 4.475 4.320 -0.007 0.000 0.208 219 K C 1.293 177.917 176.600 0.039 0.000 1.117 219 K CA -0.298 56.006 56.287 0.028 0.000 1.039 219 K CB 1.066 33.584 32.500 0.031 0.000 0.937 219 K HN -0.093 nan 8.250 nan 0.000 0.570 220 I N 1.375 121.969 120.570 0.039 0.000 2.118 220 I HA -0.305 3.860 4.170 -0.007 0.000 0.241 220 I C 2.314 178.452 176.117 0.036 0.000 1.070 220 I CA 1.808 63.134 61.300 0.044 0.000 1.327 220 I CB -0.871 37.143 38.000 0.023 0.000 1.034 220 I HN 0.252 nan 8.210 nan 0.000 0.405 221 Q N 0.646 120.460 119.800 0.023 0.000 2.119 221 Q HA -0.148 4.187 4.340 -0.007 0.000 0.201 221 Q C 2.035 178.048 176.000 0.022 0.000 0.972 221 Q CA 1.178 56.993 55.803 0.019 0.000 0.847 221 Q CB -0.541 28.204 28.738 0.012 0.000 0.903 221 Q HN 0.427 nan 8.270 nan 0.000 0.433 222 L N 0.002 121.238 121.223 0.021 0.000 1.955 222 L HA -0.168 4.168 4.340 -0.007 0.000 0.213 222 L C 2.047 178.931 176.870 0.025 0.000 1.072 222 L CA 1.908 56.761 54.840 0.022 0.000 0.755 222 L CB -0.839 41.230 42.059 0.018 0.000 0.888 222 L HN 0.355 nan 8.230 nan 0.000 0.432 223 I N -0.230 120.357 120.570 0.028 0.000 2.118 223 I HA -0.371 3.794 4.170 -0.007 0.000 0.241 223 I C 2.355 178.490 176.117 0.029 0.000 1.070 223 I CA 1.817 63.133 61.300 0.027 0.000 1.327 223 I CB -0.728 37.308 38.000 0.059 0.000 1.034 223 I HN 0.463 nan 8.210 nan 0.000 0.405 224 N N 1.366 120.088 118.700 0.037 0.000 2.094 224 N HA -0.266 4.470 4.740 -0.007 0.000 0.191 224 N C 1.574 177.101 175.510 0.028 0.000 1.023 224 N CA 2.087 55.156 53.050 0.032 0.000 0.857 224 N CB -0.364 38.141 38.487 0.029 0.000 1.013 224 N HN 0.322 nan 8.380 nan 0.000 0.426 225 N N -1.079 117.639 118.700 0.030 0.000 2.376 225 N HA 0.026 4.762 4.740 -0.007 0.000 0.177 225 N C 1.484 177.019 175.510 0.042 0.000 1.024 225 N CA 0.570 53.642 53.050 0.036 0.000 0.893 225 N CB -0.030 38.480 38.487 0.038 0.000 0.980 225 N HN 0.102 nan 8.380 nan 0.000 0.439 226 M N 0.384 120.003 119.600 0.032 0.000 2.117 226 M HA -0.042 4.434 4.480 -0.007 0.000 0.262 226 M C 1.773 178.069 176.300 -0.007 0.000 1.065 226 M CA 1.085 56.395 55.300 0.017 0.000 1.114 226 M CB -1.103 31.489 32.600 -0.014 0.000 1.361 226 M HN 0.249 nan 8.290 nan 0.000 0.408 227 L N -0.284 120.936 121.223 -0.006 0.000 2.187 227 L HA -0.239 4.096 4.340 -0.007 0.000 0.213 227 L C 1.748 178.626 176.870 0.013 0.000 1.100 227 L CA 0.821 55.657 54.840 -0.007 0.000 0.765 227 L CB -0.856 41.208 42.059 0.007 0.000 0.904 227 L HN 0.264 nan 8.230 nan 0.000 0.437 228 D N 0.088 120.506 120.400 0.030 0.000 2.351 228 D HA -0.119 4.517 4.640 -0.007 0.000 0.216 228 D C 1.870 178.208 176.300 0.062 0.000 0.968 228 D CA 0.913 54.939 54.000 0.042 0.000 0.899 228 D CB 0.232 41.059 40.800 0.045 0.000 0.907 228 D HN 0.443 nan 8.370 nan 0.000 0.514 229 K N -0.070 120.378 120.400 0.079 0.000 2.362 229 K HA 0.104 4.419 4.320 -0.007 0.000 0.203 229 K C 1.202 177.896 176.600 0.156 0.000 1.198 229 K CA 0.100 56.481 56.287 0.156 0.000 0.908 229 K CB -0.318 32.349 32.500 0.278 0.000 1.236 229 K HN 0.065 nan 8.250 nan 0.000 0.487 230 V N 1.188 121.093 119.914 -0.014 0.000 3.003 230 V HA 0.172 4.288 4.120 -0.007 0.000 0.305 230 V C 0.543 176.603 176.094 -0.056 0.000 1.078 230 V CA -0.253 61.939 62.300 -0.181 0.000 1.083 230 V CB 0.548 32.086 31.823 -0.476 0.000 1.039 230 V HN 0.156 nan 8.190 nan 0.000 0.481 231 N N 0.749 119.423 118.700 -0.043 0.000 2.405 231 N HA 0.205 4.941 4.740 -0.007 0.000 0.175 231 N C 0.126 175.603 175.510 -0.056 0.000 1.051 231 N CA 0.446 53.486 53.050 -0.017 0.000 0.899 231 N CB 0.264 38.768 38.487 0.028 0.000 1.000 231 N HN 0.858 nan 8.380 nan 0.000 0.451 232 E N -0.283 119.848 120.200 -0.116 0.000 2.423 232 E HA 0.384 4.730 4.350 -0.007 0.000 0.280 232 E C -1.615 174.879 176.600 -0.175 0.000 1.030 232 E CA -0.642 55.688 56.400 -0.117 0.000 0.812 232 E CB 2.584 32.230 29.700 -0.090 0.000 1.313 232 E HN -0.102 nan 8.360 nan 0.000 0.456 233 M N 2.645 122.156 119.600 -0.149 0.000 2.284 233 M HA 0.413 4.889 4.480 -0.007 0.000 0.281 233 M C -2.050 174.140 176.300 -0.183 0.000 1.083 233 M CA -0.404 54.787 55.300 -0.181 0.000 0.965 233 M CB 1.270 33.772 32.600 -0.163 0.000 1.717 233 M HN 0.503 nan 8.290 nan 0.000 0.479 234 I N 5.561 125.983 120.570 -0.247 0.000 2.325 234 I HA 0.274 4.439 4.170 -0.007 0.000 0.291 234 I C -0.597 175.335 176.117 -0.308 0.000 1.019 234 I CA -0.318 60.799 61.300 -0.305 0.000 1.302 234 I CB 1.083 38.762 38.000 -0.535 0.000 1.401 234 I HN 0.612 nan 8.210 nan 0.000 0.485 235 I N 6.510 126.907 120.570 -0.288 0.000 2.310 235 I HA 0.338 4.503 4.170 -0.007 0.000 0.287 235 I C 0.762 176.723 176.117 -0.261 0.000 1.073 235 I CA 0.187 61.284 61.300 -0.338 0.000 1.216 235 I CB 0.812 38.460 38.000 -0.586 0.000 1.415 235 I HN 0.622 nan 8.210 nan 0.000 0.480 236 G N 3.149 111.812 108.800 -0.228 0.000 2.667 236 G HA2 0.830 4.786 3.960 -0.007 0.000 0.310 236 G HA3 0.830 4.786 3.960 -0.007 0.000 0.310 236 G C -0.146 174.715 174.900 -0.066 0.000 1.259 236 G CA -0.260 44.766 45.100 -0.123 0.000 1.019 236 G HN 0.886 nan 8.290 nan 0.000 0.496 237 G N -1.574 107.231 108.800 0.008 0.000 2.500 237 G HA2 0.347 4.302 3.960 -0.007 0.000 0.209 237 G HA3 0.347 4.302 3.960 -0.007 0.000 0.209 237 G C 1.025 175.946 174.900 0.034 0.000 1.283 237 G CA 0.283 45.411 45.100 0.047 0.000 0.960 237 G HN 1.720 nan 8.290 nan 0.000 0.528 238 G N 0.003 108.878 108.800 0.126 0.000 2.598 238 G HA2 0.242 4.197 3.960 -0.007 0.000 0.215 238 G HA3 0.242 4.197 3.960 -0.007 0.000 0.215 238 G C 1.743 176.783 174.900 0.234 0.000 1.131 238 G CA 1.811 47.069 45.100 0.263 0.000 0.785 238 G HN 1.402 nan 8.290 nan 0.000 0.539 239 M N -0.572 119.082 119.600 0.092 0.000 2.541 239 M HA 0.523 4.999 4.480 -0.007 0.000 0.252 239 M C 2.330 178.674 176.300 0.074 0.000 1.125 239 M CA 0.873 56.238 55.300 0.107 0.000 1.091 239 M CB 0.157 32.798 32.600 0.068 0.000 1.420 239 M HN 0.036 nan 8.290 nan 0.000 0.486 240 A N 1.377 124.126 122.820 -0.118 0.000 1.940 240 A HA -0.081 4.235 4.320 -0.007 0.000 0.219 240 A C 1.776 179.315 177.584 -0.074 0.000 1.176 240 A CA 1.506 53.431 52.037 -0.188 0.000 0.631 240 A CB -1.261 17.553 19.000 -0.311 0.000 0.814 240 A HN 0.629 nan 8.150 nan 0.000 0.446 241 F N 0.604 120.663 119.950 0.180 0.000 2.161 241 F HA -0.172 4.351 4.527 -0.007 0.000 0.300 241 F C 2.660 178.641 175.800 0.301 0.000 1.089 241 F CA 1.548 59.644 58.000 0.159 0.000 1.282 241 F CB -0.927 38.115 39.000 0.070 0.000 1.010 241 F HN 0.127 nan 8.300 nan 0.000 0.485 242 T N -0.278 114.604 114.554 0.547 0.000 2.867 242 T HA -0.152 4.194 4.350 -0.007 0.000 0.268 242 T C 1.649 176.579 174.700 0.384 0.000 1.057 242 T CA 1.173 63.596 62.100 0.539 0.000 1.136 242 T CB -0.505 68.497 68.868 0.224 0.000 0.874 242 T HN 0.170 nan 8.240 nan 0.000 0.466 243 F N 0.335 120.382 119.950 0.162 0.000 2.270 243 F HA 0.223 4.746 4.527 -0.006 0.000 0.295 243 F C 1.982 177.852 175.800 0.116 0.000 1.087 243 F CA 0.419 58.485 58.000 0.110 0.000 1.365 243 F CB -0.159 38.878 39.000 0.061 0.000 1.056 243 F HN 0.040 nan 8.300 nan 0.000 0.506 244 L N -0.101 121.314 121.223 0.321 0.000 2.044 244 L HA -0.179 4.156 4.340 -0.007 0.000 0.205 244 L C 2.392 179.366 176.870 0.173 0.000 1.075 244 L CA 1.182 56.161 54.840 0.232 0.000 0.747 244 L CB -0.547 41.659 42.059 0.244 0.000 0.903 244 L HN -0.027 nan 8.230 nan 0.000 0.435 245 K N 0.140 120.640 120.400 0.166 0.000 2.059 245 K HA -0.203 4.113 4.320 -0.007 0.000 0.212 245 K C 1.825 178.463 176.600 0.063 0.000 1.050 245 K CA 2.020 58.343 56.287 0.061 0.000 0.927 245 K CB -0.528 31.936 32.500 -0.059 0.000 0.714 245 K HN 0.047 nan 8.250 nan 0.000 0.447 246 V N 0.605 120.586 119.914 0.112 0.000 2.244 246 V HA -0.189 3.927 4.120 -0.007 0.000 0.244 246 V C 2.287 178.410 176.094 0.047 0.000 1.042 246 V CA 1.940 64.281 62.300 0.067 0.000 1.006 246 V CB -0.354 31.488 31.823 0.032 0.000 0.641 246 V HN 0.316 nan 8.190 nan 0.000 0.446 247 L N -0.104 121.159 121.223 0.067 0.000 2.240 247 L HA 0.031 4.367 4.340 -0.007 0.000 0.211 247 L C 1.624 178.533 176.870 0.066 0.000 1.106 247 L CA 1.055 55.934 54.840 0.066 0.000 0.793 247 L CB -0.280 41.840 42.059 0.101 0.000 0.927 247 L HN 0.378 nan 8.230 nan 0.000 0.446 248 N N -0.272 118.474 118.700 0.077 0.000 2.170 248 N HA 0.061 4.797 4.740 -0.007 0.000 0.222 248 N C -0.260 175.284 175.510 0.056 0.000 1.218 248 N CA 0.006 53.098 53.050 0.070 0.000 0.889 248 N CB 0.546 39.089 38.487 0.092 0.000 1.083 248 N HN 0.132 nan 8.380 nan 0.000 0.520 249 N N 1.042 119.769 118.700 0.045 0.000 2.701 249 N HA -0.215 4.521 4.740 -0.007 0.000 0.250 249 N C -0.022 175.503 175.510 0.026 0.000 1.046 249 N CA 0.365 53.430 53.050 0.024 0.000 0.733 249 N CB -0.927 37.568 38.487 0.014 0.000 0.973 249 N HN 0.452 nan 8.380 nan 0.000 0.541 250 M N 0.676 120.307 119.600 0.051 0.000 2.248 250 M HA 0.058 4.534 4.480 -0.007 0.000 0.337 250 M C -0.161 176.150 176.300 0.018 0.000 1.121 250 M CA 0.529 55.868 55.300 0.065 0.000 1.155 250 M CB 0.533 33.212 32.600 0.131 0.000 1.514 250 M HN 0.065 nan 8.290 nan 0.000 0.452 251 E N 5.063 125.269 120.200 0.010 0.000 2.113 251 E HA 0.252 4.598 4.350 -0.007 0.000 0.273 251 E C -0.011 176.559 176.600 -0.051 0.000 0.924 251 E CA -0.265 56.113 56.400 -0.036 0.000 0.764 251 E CB 0.928 30.609 29.700 -0.031 0.000 1.104 251 E HN 0.748 nan 8.360 nan 0.000 0.406 252 I N 0.019 120.522 120.570 -0.112 0.000 3.976 252 I HA 0.368 4.533 4.170 -0.007 0.000 0.337 252 I C 0.994 176.961 176.117 -0.250 0.000 1.359 252 I CA -0.390 60.792 61.300 -0.198 0.000 1.098 252 I CB 0.190 38.071 38.000 -0.198 0.000 1.027 252 I HN 0.671 nan 8.210 nan 0.000 0.394 253 G N 2.689 111.407 108.800 -0.137 0.000 2.596 253 G HA2 -0.385 3.570 3.960 -0.007 0.000 0.295 253 G HA3 -0.385 3.570 3.960 -0.007 0.000 0.295 253 G C 0.679 175.514 174.900 -0.109 0.000 1.240 253 G CA 0.873 45.927 45.100 -0.077 0.000 0.985 253 G HN 0.656 nan 8.290 nan 0.000 0.555 254 T N -1.473 113.031 114.554 -0.084 0.000 3.244 254 T HA 0.586 4.931 4.350 -0.007 0.000 0.254 254 T C 0.985 175.596 174.700 -0.149 0.000 1.024 254 T CA 0.914 62.960 62.100 -0.089 0.000 0.920 254 T CB 0.009 68.850 68.868 -0.045 0.000 1.042 254 T HN 0.814 nan 8.240 nan 0.000 0.572 255 S N 1.633 117.151 115.700 -0.303 0.000 2.560 255 S HA 0.224 4.690 4.470 -0.007 0.000 0.276 255 S C 0.610 175.093 174.600 -0.194 0.000 1.350 255 S CA -0.553 57.360 58.200 -0.479 0.000 1.024 255 S CB 0.117 62.489 63.200 -1.380 0.000 0.864 255 S HN 0.505 nan 8.310 nan 0.000 0.536 256 L N 2.522 123.705 121.223 -0.065 0.000 2.559 256 L HA 0.161 4.496 4.340 -0.007 0.000 0.274 256 L C -0.374 176.642 176.870 0.244 0.000 1.205 256 L CA 0.456 55.345 54.840 0.082 0.000 0.907 256 L CB -0.342 41.781 42.059 0.107 0.000 1.153 256 L HN 0.537 nan 8.230 nan 0.000 0.490 257 F N 3.277 123.243 119.950 0.026 0.000 2.585 257 F HA 0.260 4.783 4.527 -0.007 0.000 0.319 257 F C -0.611 175.208 175.800 0.032 0.000 1.165 257 F CA -1.235 56.797 58.000 0.054 0.000 0.949 257 F CB 1.415 40.433 39.000 0.030 0.000 1.218 257 F HN 0.347 nan 8.300 nan 0.000 0.453 258 D N 4.880 124.943 120.400 -0.561 0.000 2.428 258 D HA 0.111 4.746 4.640 -0.007 0.000 0.221 258 D C 1.027 176.822 176.300 -0.842 0.000 1.123 258 D CA 0.143 53.840 54.000 -0.505 0.000 0.869 258 D CB 0.803 41.453 40.800 -0.250 0.000 1.032 258 D HN 0.715 nan 8.370 nan 0.000 0.506 259 E N 3.008 122.804 120.200 -0.673 0.000 2.209 259 E HA -0.227 4.119 4.350 -0.007 0.000 0.196 259 E C 0.646 177.102 176.600 -0.240 0.000 0.993 259 E CA 1.037 57.188 56.400 -0.415 0.000 0.819 259 E CB 0.441 30.110 29.700 -0.051 0.000 0.745 259 E HN 0.538 nan 8.360 nan 0.000 0.477 260 E N -0.434 119.644 120.200 -0.204 0.000 2.051 260 E HA -0.053 4.292 4.350 -0.007 0.000 0.189 260 E C 2.052 178.572 176.600 -0.134 0.000 0.979 260 E CA 1.010 57.334 56.400 -0.128 0.000 0.803 260 E CB -0.658 28.988 29.700 -0.090 0.000 0.761 260 E HN 0.389 nan 8.360 nan 0.000 0.451 261 G N 1.126 109.828 108.800 -0.163 0.000 2.498 261 G HA2 -0.165 3.791 3.960 -0.007 0.000 0.219 261 G HA3 -0.165 3.791 3.960 -0.007 0.000 0.219 261 G C 1.647 176.439 174.900 -0.180 0.000 1.119 261 G CA 0.927 45.944 45.100 -0.139 0.000 0.766 261 G HN 0.335 nan 8.290 nan 0.000 0.552 262 A N 0.875 123.557 122.820 -0.231 0.000 1.972 262 A HA -0.015 4.301 4.320 -0.007 0.000 0.219 262 A C 2.212 179.737 177.584 -0.099 0.000 1.169 262 A CA 1.735 53.677 52.037 -0.157 0.000 0.635 262 A CB -0.248 18.695 19.000 -0.095 0.000 0.810 262 A HN 0.390 nan 8.150 nan 0.000 0.446 263 K N -0.950 119.397 120.400 -0.089 0.000 2.459 263 K HA 0.234 4.550 4.320 -0.007 0.000 0.193 263 K C 0.879 177.435 176.600 -0.073 0.000 1.030 263 K CA 0.590 56.840 56.287 -0.061 0.000 1.026 263 K CB 0.019 32.492 32.500 -0.044 0.000 0.809 263 K HN 0.550 nan 8.250 nan 0.000 0.504 264 I N -0.649 119.859 120.570 -0.103 0.000 4.070 264 I HA -0.086 4.080 4.170 -0.007 0.000 0.328 264 I C 1.576 177.608 176.117 -0.141 0.000 1.298 264 I CA 0.074 61.318 61.300 -0.094 0.000 1.173 264 I CB 0.491 38.450 38.000 -0.068 0.000 1.051 264 I HN -0.171 nan 8.210 nan 0.000 0.409 265 V N 1.601 121.365 119.914 -0.250 0.000 2.250 265 V HA -0.398 3.717 4.120 -0.007 0.000 0.250 265 V C 2.600 178.573 176.094 -0.203 0.000 1.060 265 V CA 2.383 64.436 62.300 -0.412 0.000 1.030 265 V CB -0.746 30.738 31.823 -0.564 0.000 0.643 265 V HN 0.460 nan 8.190 nan 0.000 0.445 266 K N 0.200 120.524 120.400 -0.127 0.000 2.052 266 K HA -0.308 4.008 4.320 -0.007 0.000 0.215 266 K C 1.773 178.352 176.600 -0.035 0.000 1.053 266 K CA 2.539 58.789 56.287 -0.062 0.000 0.934 266 K CB -0.358 32.117 32.500 -0.043 0.000 0.717 266 K HN 0.632 nan 8.250 nan 0.000 0.450 267 D N 0.658 121.037 120.400 -0.035 0.000 2.097 267 D HA -0.159 4.477 4.640 -0.007 0.000 0.197 267 D C 2.125 178.426 176.300 0.003 0.000 0.984 267 D CA 0.956 54.949 54.000 -0.013 0.000 0.826 267 D CB -0.472 40.320 40.800 -0.014 0.000 0.973 267 D HN 0.240 nan 8.370 nan 0.000 0.460 268 L N 0.060 121.285 121.223 0.003 0.000 1.990 268 L HA -0.210 4.126 4.340 -0.007 0.000 0.213 268 L C 2.490 179.400 176.870 0.066 0.000 1.072 268 L CA 1.054 55.924 54.840 0.050 0.000 0.755 268 L CB -0.326 41.789 42.059 0.094 0.000 0.889 268 L HN 0.043 nan 8.230 nan 0.000 0.432 269 M N -0.945 118.687 119.600 0.053 0.000 2.159 269 M HA -0.172 4.304 4.480 -0.007 0.000 0.263 269 M C 2.640 178.964 176.300 0.039 0.000 1.063 269 M CA 1.931 57.270 55.300 0.065 0.000 1.110 269 M CB -1.431 31.199 32.600 0.050 0.000 1.374 269 M HN 0.357 nan 8.290 nan 0.000 0.411 270 S N 0.203 115.916 115.700 0.022 0.000 2.383 270 S HA -0.179 4.286 4.470 -0.007 0.000 0.227 270 S C 2.029 176.640 174.600 0.019 0.000 1.026 270 S CA 1.531 59.742 58.200 0.017 0.000 0.981 270 S CB -0.082 63.123 63.200 0.009 0.000 0.818 270 S HN 0.502 nan 8.310 nan 0.000 0.472 271 K N 0.918 121.331 120.400 0.022 0.000 2.057 271 K HA 0.098 4.414 4.320 -0.007 0.000 0.206 271 K C 2.246 178.860 176.600 0.023 0.000 1.050 271 K CA 1.156 57.456 56.287 0.022 0.000 0.935 271 K CB -0.748 31.766 32.500 0.024 0.000 0.715 271 K HN 0.389 nan 8.250 nan 0.000 0.439 272 A N 1.560 124.398 122.820 0.030 0.000 1.917 272 A HA -0.243 4.073 4.320 -0.007 0.000 0.219 272 A C 2.134 179.729 177.584 0.019 0.000 1.182 272 A CA 1.884 53.935 52.037 0.025 0.000 0.633 272 A CB -0.682 18.341 19.000 0.038 0.000 0.819 272 A HN 0.530 nan 8.150 nan 0.000 0.448 273 E N -0.024 120.189 120.200 0.022 0.000 2.077 273 E HA -0.203 4.143 4.350 -0.007 0.000 0.193 273 E C 1.972 178.580 176.600 0.014 0.000 0.989 273 E CA 1.457 57.868 56.400 0.018 0.000 0.800 273 E CB -0.124 29.587 29.700 0.018 0.000 0.746 273 E HN 0.664 nan 8.360 nan 0.000 0.452 274 K N 0.109 120.517 120.400 0.014 0.000 2.103 274 K HA -0.031 4.284 4.320 -0.007 0.000 0.204 274 K C 1.576 178.184 176.600 0.013 0.000 1.052 274 K CA 0.849 57.144 56.287 0.013 0.000 0.945 274 K CB -0.024 32.484 32.500 0.013 0.000 0.722 274 K HN 0.059 nan 8.250 nan 0.000 0.443 275 N N 0.164 118.872 118.700 0.014 0.000 2.398 275 N HA -0.004 4.731 4.740 -0.007 0.000 0.188 275 N C 0.708 176.225 175.510 0.012 0.000 1.122 275 N CA 0.861 53.919 53.050 0.014 0.000 0.866 275 N CB 0.849 39.345 38.487 0.015 0.000 0.970 275 N HN 0.345 nan 8.380 nan 0.000 0.462 276 G N 0.496 109.302 108.800 0.009 0.000 2.198 276 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.257 276 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.257 276 G C -0.156 174.745 174.900 0.001 0.000 1.042 276 G CA 0.084 45.188 45.100 0.007 0.000 0.791 276 G HN 0.188 nan 8.290 nan 0.000 0.502 277 V N 1.018 120.930 119.914 -0.003 0.000 2.461 277 V HA 0.415 4.531 4.120 -0.007 0.000 0.275 277 V C 0.858 176.944 176.094 -0.014 0.000 1.047 277 V CA -0.882 61.407 62.300 -0.017 0.000 0.955 277 V CB 1.744 33.551 31.823 -0.025 0.000 0.988 277 V HN 0.298 nan 8.190 nan 0.000 0.471 278 K N 5.229 125.615 120.400 -0.023 0.000 2.258 278 K HA 0.317 4.633 4.320 -0.007 0.000 0.284 278 K C -0.758 175.824 176.600 -0.030 0.000 1.051 278 K CA -0.452 55.824 56.287 -0.019 0.000 0.923 278 K CB 0.816 33.304 32.500 -0.020 0.000 1.046 278 K HN 0.455 nan 8.250 nan 0.000 0.474 279 I N 4.561 125.123 120.570 -0.013 0.000 2.297 279 I HA 0.106 4.272 4.170 -0.007 0.000 0.291 279 I C 0.156 176.263 176.117 -0.018 0.000 1.033 279 I CA -0.348 60.938 61.300 -0.024 0.000 1.253 279 I CB 0.777 38.784 38.000 0.013 0.000 1.396 279 I HN 0.363 nan 8.210 nan 0.000 0.476 280 T N 7.816 122.350 114.554 -0.033 0.000 2.744 280 T HA 0.620 4.966 4.350 -0.007 0.000 0.291 280 T C 0.280 175.000 174.700 0.033 0.000 0.957 280 T CA -0.359 61.747 62.100 0.009 0.000 1.002 280 T CB 1.218 70.106 68.868 0.035 0.000 0.919 280 T HN 0.271 nan 8.240 nan 0.000 0.468 281 L N 4.823 126.072 121.223 0.044 0.000 2.313 281 L HA 0.584 4.920 4.340 -0.007 0.000 0.268 281 L C -1.876 175.030 176.870 0.060 0.000 1.010 281 L CA -2.676 52.194 54.840 0.050 0.000 0.814 281 L CB 1.378 43.456 42.059 0.032 0.000 1.304 281 L HN 0.378 nan 8.230 nan 0.000 0.441 282 P HA 0.026 nan 4.420 nan 0.000 0.272 282 P C 0.079 177.261 177.300 -0.196 0.000 1.230 282 P CA -0.115 62.900 63.100 -0.141 0.000 0.788 282 P CB 1.276 32.945 31.700 -0.052 0.000 0.949 283 V N -2.869 116.810 119.914 -0.392 0.000 3.548 283 V HA 0.269 4.385 4.120 -0.007 0.000 0.279 283 V C -0.156 175.620 176.094 -0.531 0.000 1.446 283 V CA 0.253 62.362 62.300 -0.318 0.000 1.023 283 V CB -0.031 31.678 31.823 -0.191 0.000 0.820 283 V HN 0.553 nan 8.190 nan 0.000 0.438 284 D N -0.373 119.489 120.400 -0.897 0.000 2.610 284 D HA 0.647 5.283 4.640 -0.007 0.000 0.271 284 D C -1.052 174.546 176.300 -1.170 0.000 1.174 284 D CA -0.661 52.831 54.000 -0.848 0.000 0.949 284 D CB 1.593 42.201 40.800 -0.320 0.000 1.430 284 D HN 0.128 nan 8.370 nan 0.000 0.467 285 F N -1.597 118.413 119.950 0.099 0.000 2.711 285 F HA 0.562 5.085 4.527 -0.007 0.000 0.313 285 F C -0.731 175.174 175.800 0.176 0.000 1.141 285 F CA -1.223 56.882 58.000 0.174 0.000 0.941 285 F CB 2.217 41.377 39.000 0.267 0.000 1.349 285 F HN 0.097 nan 8.300 nan 0.000 0.464 286 V N 1.224 121.412 119.914 0.458 0.000 2.378 286 V HA 0.458 4.574 4.120 -0.007 0.000 0.288 286 V C -0.185 176.200 176.094 0.484 0.000 1.016 286 V CA -0.742 61.798 62.300 0.400 0.000 0.840 286 V CB 1.381 33.441 31.823 0.396 0.000 0.994 286 V HN 0.866 nan 8.190 nan 0.000 0.431 287 T N 2.331 117.143 114.554 0.430 0.000 2.902 287 T HA 0.886 5.232 4.350 -0.007 0.000 0.280 287 T C -0.095 174.979 174.700 0.623 0.000 0.992 287 T CA -0.297 62.089 62.100 0.477 0.000 1.015 287 T CB 2.082 71.209 68.868 0.433 0.000 1.044 287 T HN 1.073 nan 8.240 nan 0.000 0.520 288 A N 0.786 123.918 122.820 0.519 0.000 2.556 288 A HA 0.627 4.943 4.320 -0.007 0.000 0.294 288 A C 0.459 178.004 177.584 -0.066 0.000 1.091 288 A CA -0.583 51.648 52.037 0.324 0.000 0.704 288 A CB 1.402 20.549 19.000 0.244 0.000 1.300 288 A HN 0.830 nan 8.150 nan 0.000 0.406 289 D N 0.431 120.550 120.400 -0.468 0.000 2.234 289 D HA 0.038 4.674 4.640 -0.007 0.000 0.205 289 D C 0.474 176.543 176.300 -0.384 0.000 0.962 289 D CA 1.348 54.841 54.000 -0.844 0.000 0.855 289 D CB 0.027 40.261 40.800 -0.944 0.000 0.951 289 D HN 0.667 nan 8.370 nan 0.000 0.500 290 K N -1.591 118.698 120.400 -0.184 0.000 2.555 290 K HA 0.270 4.586 4.320 -0.007 0.000 0.279 290 K C -1.393 175.237 176.600 0.050 0.000 0.986 290 K CA -1.026 55.228 56.287 -0.054 0.000 0.880 290 K CB 0.617 33.080 32.500 -0.062 0.000 1.474 290 K HN -0.102 nan 8.250 nan 0.000 0.433 291 F N 2.736 122.672 119.950 -0.023 0.000 2.613 291 F HA 0.153 4.675 4.527 -0.007 0.000 0.341 291 F C -0.642 175.213 175.800 0.091 0.000 1.288 291 F CA 0.723 58.764 58.000 0.069 0.000 1.103 291 F CB 0.065 39.114 39.000 0.080 0.000 1.423 291 F HN 0.539 nan 8.300 nan 0.000 0.651 292 D N 3.411 123.623 120.400 -0.312 0.000 2.717 292 D HA 0.007 4.643 4.640 -0.007 0.000 0.223 292 D C 0.383 176.035 176.300 -1.079 0.000 1.240 292 D CA -0.349 53.249 54.000 -0.670 0.000 0.801 292 D CB 1.718 42.319 40.800 -0.332 0.000 1.556 292 D HN 0.540 nan 8.370 nan 0.000 0.462 293 E N 1.520 120.707 120.200 -1.689 0.000 2.085 293 E HA -0.123 4.223 4.350 -0.007 0.000 0.194 293 E C 0.154 176.491 176.600 -0.438 0.000 0.994 293 E CA 0.918 56.466 56.400 -1.421 0.000 0.801 293 E CB 0.173 29.011 29.700 -1.436 0.000 0.743 293 E HN 0.251 nan 8.360 nan 0.000 0.453 294 N N 0.645 119.133 118.700 -0.354 0.000 3.271 294 N HA 0.227 4.963 4.740 -0.007 0.000 0.303 294 N C -1.346 174.101 175.510 -0.106 0.000 1.415 294 N CA -0.040 52.907 53.050 -0.171 0.000 1.159 294 N CB 1.277 39.669 38.487 -0.159 0.000 1.432 294 N HN 0.086 nan 8.380 nan 0.000 0.521 295 A N 1.083 123.892 122.820 -0.019 0.000 2.340 295 A HA 0.391 4.706 4.320 -0.007 0.000 0.331 295 A C 0.198 177.821 177.584 0.065 0.000 1.140 295 A CA -0.692 51.350 52.037 0.009 0.000 0.801 295 A CB 1.382 20.404 19.000 0.036 0.000 1.234 295 A HN 0.212 nan 8.150 nan 0.000 0.469 296 K N 1.672 122.078 120.400 0.011 0.000 2.447 296 K HA 0.179 4.494 4.320 -0.007 0.000 0.281 296 K C 0.747 177.477 176.600 0.216 0.000 1.031 296 K CA 0.562 56.895 56.287 0.075 0.000 1.019 296 K CB 0.284 32.807 32.500 0.039 0.000 0.918 296 K HN 0.884 nan 8.250 nan 0.000 0.476 297 T N -0.316 114.411 114.554 0.289 0.000 2.892 297 T HA 0.750 5.096 4.350 -0.007 0.000 0.280 297 T C 0.532 175.524 174.700 0.487 0.000 1.004 297 T CA -0.239 62.106 62.100 0.409 0.000 0.950 297 T CB 1.877 70.877 68.868 0.220 0.000 1.309 297 T HN 0.638 nan 8.240 nan 0.000 0.592 298 G N -0.274 108.739 108.800 0.356 0.000 2.570 298 G HA2 0.575 4.530 3.960 -0.007 0.000 0.310 298 G HA3 0.575 4.530 3.960 -0.007 0.000 0.310 298 G C -2.076 172.892 174.900 0.113 0.000 1.266 298 G CA -0.602 44.580 45.100 0.137 0.000 0.825 298 G HN 1.094 nan 8.290 nan 0.000 0.483 299 Q N -1.651 118.162 119.800 0.023 0.000 2.435 299 Q HA 0.855 5.190 4.340 -0.007 0.000 0.282 299 Q C -0.830 175.194 176.000 0.041 0.000 1.020 299 Q CA -0.426 55.417 55.803 0.066 0.000 0.820 299 Q CB 1.886 30.650 28.738 0.044 0.000 1.436 299 Q HN 2.043 nan 8.270 nan 0.000 0.395 300 A N 0.430 123.324 122.820 0.124 0.000 2.601 300 A HA 0.912 5.228 4.320 -0.007 0.000 0.291 300 A C -0.869 176.838 177.584 0.205 0.000 1.075 300 A CA -0.073 52.053 52.037 0.149 0.000 0.671 300 A CB 1.422 20.532 19.000 0.183 0.000 1.277 300 A HN 1.313 nan 8.150 nan 0.000 0.417 301 T N -2.391 112.266 114.554 0.173 0.000 2.888 301 T HA 0.562 4.907 4.350 -0.007 0.000 0.288 301 T C 0.717 175.554 174.700 0.228 0.000 1.063 301 T CA 0.105 62.279 62.100 0.124 0.000 1.010 301 T CB 0.822 69.702 68.868 0.020 0.000 1.214 301 T HN 0.957 nan 8.240 nan 0.000 0.533 302 V N 0.963 120.985 119.914 0.181 0.000 2.626 302 V HA -0.006 4.110 4.120 -0.007 0.000 0.252 302 V C 2.944 179.109 176.094 0.118 0.000 1.067 302 V CA 2.208 64.631 62.300 0.205 0.000 1.081 302 V CB -1.431 30.482 31.823 0.150 0.000 0.686 302 V HN 1.024 nan 8.190 nan 0.000 0.468 303 A N 0.619 123.483 122.820 0.074 0.000 1.898 303 A HA -0.131 4.184 4.320 -0.007 0.000 0.214 303 A C 2.530 180.140 177.584 0.042 0.000 1.183 303 A CA 1.795 53.859 52.037 0.045 0.000 0.622 303 A CB -0.596 18.418 19.000 0.023 0.000 0.824 303 A HN 0.640 nan 8.150 nan 0.000 0.444 304 S N -1.227 114.501 115.700 0.047 0.000 2.414 304 S HA 0.381 4.846 4.470 -0.007 0.000 0.227 304 S C 1.260 175.879 174.600 0.033 0.000 1.022 304 S CA 0.988 59.206 58.200 0.029 0.000 0.958 304 S CB -0.983 62.228 63.200 0.019 0.000 0.797 304 S HN 2.126 nan 8.310 nan 0.000 0.493 305 G N 0.685 109.526 108.800 0.069 0.000 2.733 305 G HA2 -0.119 3.837 3.960 -0.007 0.000 0.686 305 G HA3 -0.119 3.837 3.960 -0.007 0.000 0.686 305 G C -0.717 174.204 174.900 0.036 0.000 1.373 305 G CA -0.435 44.699 45.100 0.057 0.000 0.838 305 G HN 0.571 nan 8.290 nan 0.000 0.588 306 I N 2.447 123.022 120.570 0.008 0.000 2.304 306 I HA 0.268 4.434 4.170 -0.007 0.000 0.291 306 I C -1.763 174.340 176.117 -0.023 0.000 1.018 306 I CA -1.953 59.337 61.300 -0.018 0.000 1.260 306 I CB 1.693 39.653 38.000 -0.067 0.000 1.390 306 I HN 0.214 nan 8.210 nan 0.000 0.475 307 P HA -0.011 nan 4.420 nan 0.000 0.265 307 P C -0.232 177.133 177.300 0.110 0.000 1.187 307 P CA -0.132 62.949 63.100 -0.032 0.000 0.766 307 P CB 0.492 32.063 31.700 -0.214 0.000 0.820 308 A N 3.363 126.241 122.820 0.096 0.000 2.586 308 A HA 0.334 4.650 4.320 -0.007 0.000 0.231 308 A C 1.709 179.413 177.584 0.201 0.000 1.055 308 A CA 0.807 52.908 52.037 0.105 0.000 0.756 308 A CB -1.323 17.716 19.000 0.065 0.000 0.988 308 A HN 0.925 nan 8.150 nan 0.000 0.509 309 G N -0.071 108.798 108.800 0.115 0.000 2.196 309 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.268 309 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.268 309 G C -0.069 174.851 174.900 0.032 0.000 0.975 309 G CA 0.972 46.111 45.100 0.065 0.000 0.648 309 G HN 0.856 nan 8.290 nan 0.000 0.538 310 W N 0.300 121.585 121.300 -0.025 0.000 2.647 310 W HA 0.815 5.471 4.660 -0.007 0.000 0.353 310 W C 0.606 177.083 176.519 -0.070 0.000 1.080 310 W CA -0.839 56.495 57.345 -0.018 0.000 1.208 310 W CB 0.995 30.459 29.460 0.006 0.000 1.396 310 W HN 0.298 nan 8.180 nan 0.000 0.573 311 M N 1.261 120.966 119.600 0.175 0.000 2.446 311 M HA 0.802 5.278 4.480 -0.007 0.000 0.294 311 M C -0.207 176.106 176.300 0.022 0.000 1.158 311 M CA -0.884 54.405 55.300 -0.019 0.000 0.899 311 M CB 1.908 34.485 32.600 -0.039 0.000 1.687 311 M HN 0.491 nan 8.290 nan 0.000 0.455 312 G N 2.322 111.021 108.800 -0.168 0.000 2.372 312 G HA2 0.588 4.544 3.960 -0.007 0.000 0.283 312 G HA3 0.588 4.544 3.960 -0.007 0.000 0.283 312 G C -0.101 174.942 174.900 0.238 0.000 1.177 312 G CA -0.741 44.431 45.100 0.120 0.000 0.842 312 G HN 0.857 nan 8.290 nan 0.000 0.503 313 L N 0.884 122.287 121.223 0.300 0.000 3.039 313 L HA 0.352 4.688 4.340 -0.007 0.000 0.269 313 L C -0.110 176.966 176.870 0.343 0.000 1.169 313 L CA 0.016 54.971 54.840 0.192 0.000 0.986 313 L CB 0.747 42.631 42.059 -0.292 0.000 1.377 313 L HN 0.414 nan 8.230 nan 0.000 0.575 314 D N -0.585 120.093 120.400 0.463 0.000 2.599 314 D HA 0.269 4.904 4.640 -0.007 0.000 0.252 314 D C -0.844 175.716 176.300 0.434 0.000 1.232 314 D CA -0.379 53.875 54.000 0.424 0.000 0.819 314 D CB 2.158 43.215 40.800 0.429 0.000 1.401 314 D HN 0.052 nan 8.370 nan 0.000 0.429 315 C N 0.540 120.022 119.300 0.304 0.000 2.595 315 C HA 0.975 5.430 4.460 -0.007 0.000 0.384 315 C C 1.221 176.243 174.990 0.054 0.000 1.289 315 C CA -0.200 58.897 59.018 0.132 0.000 2.372 315 C CB 0.134 27.880 27.740 0.010 0.000 2.593 315 C HN 0.486 nan 8.230 nan 0.000 0.639 316 G N 0.888 109.627 108.800 -0.100 0.000 2.531 316 G HA2 0.596 4.551 3.960 -0.007 0.000 0.281 316 G HA3 0.596 4.551 3.960 -0.007 0.000 0.281 316 G C -1.549 173.281 174.900 -0.116 0.000 1.382 316 G CA -0.546 44.513 45.100 -0.070 0.000 1.045 316 G HN 0.603 nan 8.290 nan 0.000 0.533 317 P HA 0.016 nan 4.420 nan 0.000 0.224 317 P C 1.087 178.305 177.300 -0.136 0.000 1.157 317 P CA 0.867 63.912 63.100 -0.091 0.000 0.799 317 P CB 0.493 32.162 31.700 -0.053 0.000 0.809 318 E N 0.702 120.805 120.200 -0.161 0.000 2.072 318 E HA -0.094 4.252 4.350 -0.007 0.000 0.190 318 E C 2.123 178.556 176.600 -0.277 0.000 0.982 318 E CA 1.421 57.713 56.400 -0.181 0.000 0.803 318 E CB -0.805 28.800 29.700 -0.158 0.000 0.755 318 E HN 0.012 nan 8.360 nan 0.000 0.453 319 S N -0.099 115.373 115.700 -0.381 0.000 2.359 319 S HA -0.190 4.276 4.470 -0.007 0.000 0.224 319 S C 2.133 176.255 174.600 -0.798 0.000 1.035 319 S CA 1.199 59.020 58.200 -0.633 0.000 1.018 319 S CB -0.539 62.258 63.200 -0.672 0.000 0.876 319 S HN 0.238 nan 8.310 nan 0.000 0.448 320 S N 1.048 116.468 115.700 -0.467 0.000 2.374 320 S HA -0.150 4.316 4.470 -0.007 0.000 0.227 320 S C 1.887 176.382 174.600 -0.176 0.000 1.037 320 S CA 1.308 59.356 58.200 -0.253 0.000 1.024 320 S CB -0.218 62.922 63.200 -0.100 0.000 0.861 320 S HN 0.457 nan 8.310 nan 0.000 0.456 321 K N 0.658 120.954 120.400 -0.174 0.000 2.057 321 K HA -0.013 4.303 4.320 -0.007 0.000 0.206 321 K C 2.262 178.796 176.600 -0.111 0.000 1.050 321 K CA 0.929 57.148 56.287 -0.112 0.000 0.935 321 K CB -0.080 32.361 32.500 -0.099 0.000 0.715 321 K HN 0.219 nan 8.250 nan 0.000 0.439 322 K N -0.128 120.163 120.400 -0.182 0.000 2.057 322 K HA -0.157 4.159 4.320 -0.007 0.000 0.207 322 K C 2.120 178.707 176.600 -0.022 0.000 1.049 322 K CA 1.430 57.635 56.287 -0.136 0.000 0.931 322 K CB -0.146 32.232 32.500 -0.204 0.000 0.714 322 K HN 0.132 nan 8.250 nan 0.000 0.440 323 Y N 0.464 120.693 120.300 -0.117 0.000 2.181 323 Y HA -0.118 4.428 4.550 -0.007 0.000 0.288 323 Y C 2.423 178.240 175.900 -0.138 0.000 1.146 323 Y CA 0.558 58.568 58.100 -0.150 0.000 1.164 323 Y CB -1.039 37.310 38.460 -0.184 0.000 0.982 323 Y HN 0.062 nan 8.280 nan 0.000 0.515 324 A N -0.063 122.789 122.820 0.054 0.000 1.969 324 A HA -0.178 4.138 4.320 -0.007 0.000 0.218 324 A C 2.145 179.723 177.584 -0.011 0.000 1.169 324 A CA 1.566 53.604 52.037 0.001 0.000 0.635 324 A CB -0.585 18.409 19.000 -0.009 0.000 0.810 324 A HN 0.499 nan 8.150 nan 0.000 0.445 325 E N -0.342 119.851 120.200 -0.011 0.000 2.106 325 E HA -0.081 4.265 4.350 -0.007 0.000 0.192 325 E C 2.281 178.871 176.600 -0.016 0.000 0.984 325 E CA 0.848 57.238 56.400 -0.016 0.000 0.806 325 E CB -0.224 29.463 29.700 -0.022 0.000 0.750 325 E HN 0.630 nan 8.360 nan 0.000 0.458 326 A N 0.715 123.526 122.820 -0.015 0.000 1.930 326 A HA -0.122 4.193 4.320 -0.007 0.000 0.217 326 A C 2.417 179.975 177.584 -0.043 0.000 1.175 326 A CA 1.009 53.027 52.037 -0.032 0.000 0.627 326 A CB -0.418 18.555 19.000 -0.046 0.000 0.815 326 A HN 0.120 nan 8.150 nan 0.000 0.443 327 V N 0.740 120.625 119.914 -0.048 0.000 2.515 327 V HA -0.207 3.909 4.120 -0.007 0.000 0.250 327 V C 2.822 178.903 176.094 -0.023 0.000 1.058 327 V CA 2.226 64.497 62.300 -0.048 0.000 1.064 327 V CB -1.644 30.142 31.823 -0.060 0.000 0.675 327 V HN 0.790 nan 8.190 nan 0.000 0.461 328 T N -1.106 113.438 114.554 -0.017 0.000 2.915 328 T HA -0.170 4.176 4.350 -0.007 0.000 0.269 328 T C 1.917 176.614 174.700 -0.006 0.000 1.071 328 T CA 1.076 63.170 62.100 -0.009 0.000 1.132 328 T CB -0.296 68.566 68.868 -0.009 0.000 0.878 328 T HN 0.445 nan 8.240 nan 0.000 0.479 329 R N 1.490 121.986 120.500 -0.008 0.000 2.093 329 R HA 0.361 4.697 4.340 -0.007 0.000 0.224 329 R C 1.387 177.691 176.300 0.007 0.000 1.101 329 R CA 0.624 56.723 56.100 -0.003 0.000 0.979 329 R CB -0.312 29.984 30.300 -0.007 0.000 0.877 329 R HN 0.463 nan 8.270 nan 0.000 0.441 330 A N 1.595 124.419 122.820 0.008 0.000 2.425 330 A HA 0.116 4.432 4.320 -0.007 0.000 0.249 330 A C 0.577 178.183 177.584 0.036 0.000 1.084 330 A CA -0.086 51.969 52.037 0.030 0.000 0.781 330 A CB 0.519 19.536 19.000 0.029 0.000 1.019 330 A HN 0.044 nan 8.150 nan 0.000 0.490 331 K N 0.220 120.651 120.400 0.052 0.000 2.354 331 K HA 0.117 4.433 4.320 -0.007 0.000 0.194 331 K C 0.299 176.923 176.600 0.040 0.000 1.038 331 K CA 0.581 56.890 56.287 0.036 0.000 1.052 331 K CB 0.571 33.084 32.500 0.022 0.000 0.861 331 K HN 0.814 nan 8.250 nan 0.000 0.535 332 Q N 0.639 120.492 119.800 0.089 0.000 2.271 332 Q HA 0.437 4.773 4.340 -0.007 0.000 0.268 332 Q C -1.592 174.567 176.000 0.264 0.000 1.021 332 Q CA -0.310 55.553 55.803 0.101 0.000 0.802 332 Q CB 1.643 30.352 28.738 -0.049 0.000 1.282 332 Q HN 0.012 nan 8.270 nan 0.000 0.431 333 I N 3.560 124.243 120.570 0.188 0.000 2.436 333 I HA 0.463 4.628 4.170 -0.007 0.000 0.289 333 I C -0.829 175.426 176.117 0.231 0.000 1.010 333 I CA -1.072 60.343 61.300 0.192 0.000 1.098 333 I CB 2.097 40.151 38.000 0.090 0.000 1.266 333 I HN 0.340 nan 8.210 nan 0.000 0.434 334 V N 5.634 125.720 119.914 0.286 0.000 2.409 334 V HA 0.367 4.483 4.120 -0.007 0.000 0.291 334 V C -1.267 174.982 176.094 0.258 0.000 1.020 334 V CA -0.453 62.008 62.300 0.268 0.000 0.848 334 V CB 1.923 33.969 31.823 0.373 0.000 0.990 334 V HN 0.635 nan 8.190 nan 0.000 0.430 335 W N 6.397 127.717 121.300 0.033 0.000 2.554 335 W HA 0.550 5.206 4.660 -0.007 0.000 0.324 335 W C -0.844 175.677 176.519 0.004 0.000 1.018 335 W CA -1.234 56.102 57.345 -0.016 0.000 1.243 335 W CB 1.314 30.741 29.460 -0.055 0.000 1.345 335 W HN 0.527 nan 8.180 nan 0.000 0.441 336 N N 4.018 122.910 118.700 0.321 0.000 2.430 336 N HA 0.529 5.265 4.740 -0.007 0.000 0.290 336 N C -0.374 175.166 175.510 0.051 0.000 1.063 336 N CA 0.492 53.577 53.050 0.059 0.000 0.883 336 N CB 1.867 40.410 38.487 0.095 0.000 1.465 336 N HN 0.800 nan 8.380 nan 0.000 0.493 337 G N 3.231 111.966 108.800 -0.107 0.000 2.675 337 G HA2 -0.138 3.818 3.960 -0.007 0.000 0.686 337 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.686 337 G C -3.332 171.558 174.900 -0.017 0.000 1.215 337 G CA -0.953 44.117 45.100 -0.050 0.000 0.777 337 G HN 0.425 nan 8.290 nan 0.000 0.638 338 P HA 0.559 nan 4.420 nan 0.000 0.286 338 P C 0.922 178.283 177.300 0.102 0.000 1.292 338 P CA 0.272 63.326 63.100 -0.076 0.000 0.842 338 P CB 1.494 32.940 31.700 -0.423 0.000 1.207 339 V N -3.907 116.095 119.914 0.147 0.000 3.514 339 V HA 0.645 4.761 4.120 -0.007 0.000 0.301 339 V C 0.478 176.685 176.094 0.188 0.000 1.346 339 V CA 0.498 62.882 62.300 0.139 0.000 1.156 339 V CB -0.658 31.235 31.823 0.115 0.000 1.029 339 V HN 0.786 nan 8.190 nan 0.000 0.428 340 G N -0.929 107.986 108.800 0.191 0.000 2.441 340 G HA2 0.419 4.374 3.960 -0.007 0.000 0.294 340 G HA3 0.419 4.374 3.960 -0.007 0.000 0.294 340 G C -1.100 173.949 174.900 0.248 0.000 1.393 340 G CA -0.176 45.071 45.100 0.245 0.000 0.796 340 G HN 0.261 nan 8.290 nan 0.000 0.494 341 V N 2.214 122.252 119.914 0.208 0.000 2.180 341 V HA 0.134 4.250 4.120 -0.007 0.000 0.238 341 V C 1.325 177.519 176.094 0.167 0.000 1.337 341 V CA 0.595 62.930 62.300 0.058 0.000 1.338 341 V CB -1.618 30.063 31.823 -0.236 0.000 1.431 341 V HN 0.639 nan 8.190 nan 0.000 0.498 342 F N 0.774 120.726 119.950 0.004 0.000 2.748 342 F HA 0.112 4.634 4.527 -0.008 0.000 0.299 342 F C 1.519 177.337 175.800 0.030 0.000 1.154 342 F CA 0.092 58.131 58.000 0.066 0.000 1.446 342 F CB -0.100 38.944 39.000 0.074 0.000 1.112 342 F HN 0.349 nan 8.300 nan 0.000 0.584 343 E N 0.103 119.987 120.200 -0.527 0.000 2.472 343 E HA -0.082 4.264 4.350 -0.007 0.000 0.200 343 E C -0.374 176.222 176.600 -0.007 0.000 1.046 343 E CA 0.606 56.722 56.400 -0.473 0.000 0.871 343 E CB -0.129 29.267 29.700 -0.507 0.000 0.806 343 E HN 0.397 nan 8.360 nan 0.000 0.533 344 W N -0.117 121.204 121.300 0.036 0.000 2.666 344 W HA 0.341 4.996 4.660 -0.007 0.000 0.334 344 W C 1.212 177.804 176.519 0.121 0.000 1.051 344 W CA -1.493 55.921 57.345 0.114 0.000 1.224 344 W CB 0.863 30.480 29.460 0.262 0.000 1.405 344 W HN -0.069 nan 8.180 nan 0.000 0.513 345 E N 1.518 121.871 120.200 0.256 0.000 2.107 345 E HA -0.068 4.278 4.350 -0.007 0.000 0.191 345 E C 1.853 178.471 176.600 0.031 0.000 0.982 345 E CA 1.337 57.808 56.400 0.118 0.000 0.809 345 E CB 0.244 29.977 29.700 0.055 0.000 0.756 345 E HN 0.457 nan 8.360 nan 0.000 0.459 346 A N -0.238 122.506 122.820 -0.126 0.000 2.209 346 A HA -0.039 4.277 4.320 -0.007 0.000 0.212 346 A C 0.702 177.867 177.584 -0.698 0.000 1.158 346 A CA 0.517 52.261 52.037 -0.487 0.000 0.742 346 A CB -0.231 18.320 19.000 -0.749 0.000 0.790 346 A HN 0.297 nan 8.150 nan 0.000 0.472 347 F N -2.527 117.560 119.950 0.228 0.000 2.815 347 F HA 0.459 4.982 4.527 -0.008 0.000 0.323 347 F C 1.501 177.441 175.800 0.234 0.000 1.151 347 F CA 0.209 58.352 58.000 0.239 0.000 1.191 347 F CB 0.241 39.409 39.000 0.280 0.000 1.069 347 F HN 0.128 nan 8.300 nan 0.000 0.514 348 A N -0.014 122.992 122.820 0.310 0.000 2.140 348 A HA 0.153 4.469 4.320 -0.007 0.000 0.209 348 A C 2.181 179.914 177.584 0.249 0.000 1.181 348 A CA 0.151 52.375 52.037 0.312 0.000 0.824 348 A CB -0.070 19.089 19.000 0.265 0.000 0.879 348 A HN 0.239 nan 8.150 nan 0.000 0.480 349 R N -0.209 120.403 120.500 0.187 0.000 2.092 349 R HA -0.090 4.245 4.340 -0.007 0.000 0.231 349 R C 2.303 178.692 176.300 0.148 0.000 1.119 349 R CA 1.120 57.305 56.100 0.142 0.000 0.970 349 R CB -0.496 29.864 30.300 0.098 0.000 0.864 349 R HN 0.493 nan 8.270 nan 0.000 0.440 350 G N 0.370 109.274 108.800 0.173 0.000 2.469 350 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.219 350 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.219 350 G C 1.320 176.336 174.900 0.193 0.000 1.150 350 G CA 1.433 46.639 45.100 0.176 0.000 0.763 350 G HN 0.268 nan 8.290 nan 0.000 0.561 351 T N 0.101 114.781 114.554 0.210 0.000 2.812 351 T HA -0.009 4.337 4.350 -0.007 0.000 0.264 351 T C 2.265 177.101 174.700 0.226 0.000 1.042 351 T CA 1.451 63.681 62.100 0.216 0.000 1.140 351 T CB -0.050 68.866 68.868 0.081 0.000 0.870 351 T HN 0.330 nan 8.240 nan 0.000 0.445 352 K N 1.336 121.849 120.400 0.189 0.000 2.025 352 K HA 0.077 4.392 4.320 -0.007 0.000 0.207 352 K C 2.456 179.137 176.600 0.135 0.000 1.049 352 K CA 1.111 57.494 56.287 0.159 0.000 0.933 352 K CB -0.448 32.136 32.500 0.139 0.000 0.714 352 K HN 0.239 nan 8.250 nan 0.000 0.438 353 A N 0.909 123.799 122.820 0.117 0.000 1.892 353 A HA -0.190 4.125 4.320 -0.007 0.000 0.218 353 A C 2.036 179.667 177.584 0.078 0.000 1.188 353 A CA 1.629 53.716 52.037 0.084 0.000 0.631 353 A CB -0.811 18.230 19.000 0.069 0.000 0.822 353 A HN 0.358 nan 8.150 nan 0.000 0.447 354 L N -1.303 119.974 121.223 0.090 0.000 2.083 354 L HA -0.115 4.221 4.340 -0.007 0.000 0.209 354 L C 2.421 179.336 176.870 0.074 0.000 1.083 354 L CA 2.619 57.457 54.840 -0.003 0.000 0.752 354 L CB -0.797 41.155 42.059 -0.178 0.000 0.899 354 L HN 0.488 nan 8.230 nan 0.000 0.433 355 M N -0.322 119.430 119.600 0.254 0.000 2.117 355 M HA -0.203 4.273 4.480 -0.007 0.000 0.262 355 M C 1.684 178.071 176.300 0.146 0.000 1.065 355 M CA 1.747 57.219 55.300 0.286 0.000 1.114 355 M CB -0.630 32.109 32.600 0.231 0.000 1.361 355 M HN 0.257 nan 8.290 nan 0.000 0.408 356 D N 0.025 120.485 120.400 0.101 0.000 2.158 356 D HA -0.180 4.456 4.640 -0.007 0.000 0.197 356 D C 1.938 178.266 176.300 0.047 0.000 0.995 356 D CA 1.276 55.315 54.000 0.064 0.000 0.846 356 D CB -0.418 40.413 40.800 0.052 0.000 0.941 356 D HN 0.430 nan 8.370 nan 0.000 0.456 357 E N 0.180 120.401 120.200 0.036 0.000 2.150 357 E HA -0.058 4.287 4.350 -0.007 0.000 0.193 357 E C 2.333 178.940 176.600 0.012 0.000 0.985 357 E CA 0.148 56.554 56.400 0.011 0.000 0.814 357 E CB -0.120 29.570 29.700 -0.016 0.000 0.752 357 E HN 0.177 nan 8.360 nan 0.000 0.466 358 V N 0.512 120.448 119.914 0.037 0.000 2.407 358 V HA -0.158 3.958 4.120 -0.007 0.000 0.245 358 V C 2.457 178.586 176.094 0.058 0.000 1.041 358 V CA 0.842 63.177 62.300 0.058 0.000 1.040 358 V CB -0.177 31.732 31.823 0.144 0.000 0.671 358 V HN 0.046 nan 8.190 nan 0.000 0.455 359 V N -0.113 119.838 119.914 0.063 0.000 2.287 359 V HA -0.335 3.781 4.120 -0.007 0.000 0.248 359 V C 2.426 178.538 176.094 0.030 0.000 1.053 359 V CA 2.272 64.598 62.300 0.044 0.000 1.027 359 V CB -0.688 31.161 31.823 0.043 0.000 0.646 359 V HN 0.506 nan 8.190 nan 0.000 0.447 360 K N -0.339 120.077 120.400 0.027 0.000 2.063 360 K HA -0.174 4.142 4.320 -0.007 0.000 0.208 360 K C 2.287 178.896 176.600 0.015 0.000 1.048 360 K CA 1.449 57.746 56.287 0.018 0.000 0.928 360 K CB -0.408 32.100 32.500 0.015 0.000 0.713 360 K HN 0.497 nan 8.250 nan 0.000 0.442 361 A N 0.848 123.677 122.820 0.015 0.000 1.851 361 A HA -0.197 4.118 4.320 -0.007 0.000 0.216 361 A C 2.210 179.804 177.584 0.017 0.000 1.195 361 A CA 2.372 54.417 52.037 0.013 0.000 0.622 361 A CB -1.268 17.739 19.000 0.012 0.000 0.831 361 A HN 0.315 nan 8.150 nan 0.000 0.444 362 T N 0.293 114.861 114.554 0.022 0.000 2.680 362 T HA -0.197 4.148 4.350 -0.007 0.000 0.268 362 T C 2.127 176.837 174.700 0.017 0.000 1.033 362 T CA 1.867 63.980 62.100 0.021 0.000 1.152 362 T CB -0.517 68.364 68.868 0.022 0.000 0.859 362 T HN 0.433 nan 8.240 nan 0.000 0.452 363 S N 1.212 116.921 115.700 0.015 0.000 2.419 363 S HA -0.121 4.345 4.470 -0.007 0.000 0.235 363 S C 1.690 176.296 174.600 0.010 0.000 1.019 363 S CA 1.083 59.290 58.200 0.012 0.000 0.982 363 S CB -0.171 63.036 63.200 0.012 0.000 0.789 363 S HN 0.699 nan 8.310 nan 0.000 0.490 364 R N 0.144 120.650 120.500 0.009 0.000 2.586 364 R HA 0.495 4.830 4.340 -0.007 0.000 0.306 364 R C 0.986 177.290 176.300 0.007 0.000 1.079 364 R CA 0.450 56.554 56.100 0.007 0.000 1.083 364 R CB -0.389 29.915 30.300 0.006 0.000 1.306 364 R HN 0.130 nan 8.270 nan 0.000 0.567 365 G N 0.113 108.918 108.800 0.009 0.000 2.143 365 G HA2 -0.327 3.628 3.960 -0.007 0.000 0.249 365 G HA3 -0.327 3.628 3.960 -0.007 0.000 0.249 365 G C 0.181 175.087 174.900 0.010 0.000 0.981 365 G CA -0.029 45.076 45.100 0.008 0.000 0.665 365 G HN 0.531 nan 8.290 nan 0.000 0.528 366 C N 1.899 121.207 119.300 0.013 0.000 2.637 366 C HA 0.553 5.008 4.460 -0.007 0.000 0.418 366 C C 1.190 176.193 174.990 0.022 0.000 1.319 366 C CA -1.041 57.987 59.018 0.018 0.000 1.949 366 C CB -0.661 27.092 27.740 0.021 0.000 2.639 366 C HN 0.383 nan 8.230 nan 0.000 0.594 367 I N 7.124 127.706 120.570 0.020 0.000 2.308 367 I HA 0.185 4.351 4.170 -0.007 0.000 0.293 367 I C 0.852 176.985 176.117 0.028 0.000 1.078 367 I CA 0.588 61.904 61.300 0.026 0.000 1.292 367 I CB 0.085 38.088 38.000 0.005 0.000 1.423 367 I HN 0.815 nan 8.210 nan 0.000 0.493 368 T N 4.874 119.443 114.554 0.024 0.000 2.770 368 T HA 0.731 5.077 4.350 -0.007 0.000 0.283 368 T C -0.374 174.313 174.700 -0.020 0.000 0.988 368 T CA -0.608 61.508 62.100 0.027 0.000 0.957 368 T CB 1.516 70.410 68.868 0.043 0.000 0.930 368 T HN 0.265 nan 8.240 nan 0.000 0.443 369 I N 4.524 125.089 120.570 -0.009 0.000 2.406 369 I HA 0.571 4.737 4.170 -0.007 0.000 0.290 369 I C -0.082 176.049 176.117 0.024 0.000 0.999 369 I CA -1.139 60.116 61.300 -0.076 0.000 1.124 369 I CB 1.550 39.413 38.000 -0.229 0.000 1.289 369 I HN 0.778 nan 8.210 nan 0.000 0.441 370 I N 2.347 122.905 120.570 -0.021 0.000 2.934 370 I HA 0.909 5.075 4.170 -0.007 0.000 0.306 370 I C 0.169 176.252 176.117 -0.056 0.000 1.110 370 I CA -0.743 60.535 61.300 -0.038 0.000 1.019 370 I CB 1.971 39.902 38.000 -0.114 0.000 1.227 370 I HN 0.511 nan 8.210 nan 0.000 0.434 371 G N 1.086 109.814 108.800 -0.120 0.000 2.537 371 G HA2 0.683 4.639 3.960 -0.007 0.000 0.273 371 G HA3 0.683 4.639 3.960 -0.007 0.000 0.273 371 G C -0.182 174.633 174.900 -0.141 0.000 1.189 371 G CA -0.182 44.871 45.100 -0.079 0.000 0.881 371 G HN 1.453 nan 8.290 nan 0.000 0.535 387 K N 0.704 121.100 120.400 -0.008 0.000 2.284 387 K HA 0.262 4.578 4.320 -0.007 0.000 0.198 387 K C 1.040 177.641 176.600 0.002 0.000 1.048 387 K CA 0.922 57.210 56.287 0.002 0.000 0.987 387 K CB 1.442 33.946 32.500 0.007 0.000 0.800 387 K HN 0.398 nan 8.250 nan 0.000 0.486 388 V N -2.831 117.074 119.914 -0.014 0.000 3.126 388 V HA 0.360 4.476 4.120 -0.007 0.000 0.314 388 V C 1.224 177.295 176.094 -0.038 0.000 1.138 388 V CA -0.745 61.544 62.300 -0.018 0.000 1.034 388 V CB 1.795 33.605 31.823 -0.023 0.000 1.075 388 V HN -0.093 nan 8.190 nan 0.000 0.442 389 S N 0.039 115.715 115.700 -0.040 0.000 2.356 389 S HA -0.075 4.390 4.470 -0.007 0.000 0.223 389 S C 0.530 175.024 174.600 -0.177 0.000 1.032 389 S CA 2.039 60.217 58.200 -0.037 0.000 1.005 389 S CB -0.437 62.778 63.200 0.025 0.000 0.867 389 S HN 1.088 nan 8.310 nan 0.000 0.449 390 H N -0.115 118.680 119.070 -0.457 0.000 3.017 390 H HA 0.508 5.057 4.556 -0.012 0.000 0.340 390 H C -1.689 173.438 175.328 -0.335 0.000 1.014 390 H CA -0.594 55.084 56.048 -0.617 0.000 1.341 390 H CB 1.110 29.999 29.762 -1.455 0.000 1.739 390 H HN -0.073 nan 8.280 nan 0.000 0.506 391 V N 4.607 124.182 119.914 -0.564 0.000 2.333 391 V HA 0.276 4.391 4.120 -0.007 0.000 0.274 391 V C 0.588 176.306 176.094 -0.627 0.000 1.028 391 V CA -0.543 61.499 62.300 -0.430 0.000 0.851 391 V CB 0.737 32.421 31.823 -0.230 0.000 1.000 391 V HN 0.831 nan 8.190 nan 0.000 0.456 392 S N 3.441 118.869 115.700 -0.453 0.000 2.584 392 S HA 0.200 4.665 4.470 -0.007 0.000 0.273 392 S C 1.381 175.995 174.600 0.023 0.000 1.311 392 S CA 0.176 58.274 58.200 -0.170 0.000 1.034 392 S CB 1.253 64.662 63.200 0.348 0.000 0.939 392 S HN 0.980 nan 8.310 nan 0.000 0.513 393 T N 1.689 116.332 114.554 0.148 0.000 3.129 393 T HA 0.238 4.584 4.350 -0.007 0.000 0.251 393 T C 1.561 176.407 174.700 0.244 0.000 1.117 393 T CA 0.360 62.570 62.100 0.182 0.000 1.034 393 T CB -0.241 68.749 68.868 0.204 0.000 0.968 393 T HN 0.626 nan 8.240 nan 0.000 0.526 394 G N 1.482 110.506 108.800 0.373 0.000 2.607 394 G HA2 0.375 4.331 3.960 -0.007 0.000 0.215 394 G HA3 0.375 4.331 3.960 -0.007 0.000 0.215 394 G C 1.364 176.297 174.900 0.055 0.000 1.275 394 G CA 0.488 45.716 45.100 0.213 0.000 0.842 394 G HN 0.966 nan 8.290 nan 0.000 0.555 395 G N -0.183 108.655 108.800 0.063 0.000 4.026 395 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.309 395 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.309 395 G C 1.718 176.556 174.900 -0.104 0.000 1.411 395 G CA 1.382 46.479 45.100 -0.005 0.000 1.037 395 G HN 1.490 nan 8.290 nan 0.000 0.687 396 G N 0.742 109.456 108.800 -0.144 0.000 2.440 396 G HA2 0.175 4.131 3.960 -0.007 0.000 0.218 396 G HA3 0.175 4.131 3.960 -0.007 0.000 0.218 396 G C 2.099 176.591 174.900 -0.680 0.000 1.154 396 G CA 3.254 48.181 45.100 -0.288 0.000 0.767 396 G HN 1.838 nan 8.290 nan 0.000 0.552 397 A N 0.369 122.708 122.820 -0.802 0.000 1.968 397 A HA 0.164 4.480 4.320 -0.007 0.000 0.217 397 A C 2.670 179.927 177.584 -0.545 0.000 1.169 397 A CA 1.901 53.405 52.037 -0.889 0.000 0.638 397 A CB -0.366 18.110 19.000 -0.873 0.000 0.812 397 A HN 0.292 nan 8.150 nan 0.000 0.446 398 S N -0.166 115.308 115.700 -0.377 0.000 2.368 398 S HA -0.149 4.316 4.470 -0.007 0.000 0.225 398 S C 1.794 176.259 174.600 -0.226 0.000 1.030 398 S CA 1.456 59.448 58.200 -0.347 0.000 0.999 398 S CB -0.405 62.676 63.200 -0.198 0.000 0.844 398 S HN 0.406 nan 8.310 nan 0.000 0.459 399 L N 1.918 123.032 121.223 -0.181 0.000 2.081 399 L HA -0.133 4.203 4.340 -0.007 0.000 0.212 399 L C 2.273 179.073 176.870 -0.116 0.000 1.080 399 L CA 1.758 56.530 54.840 -0.114 0.000 0.754 399 L CB -0.562 41.425 42.059 -0.121 0.000 0.893 399 L HN 0.322 nan 8.230 nan 0.000 0.433 400 E N -1.552 118.536 120.200 -0.187 0.000 2.122 400 E HA -0.145 4.201 4.350 -0.007 0.000 0.190 400 E C 2.091 178.637 176.600 -0.091 0.000 0.977 400 E CA 0.536 56.858 56.400 -0.130 0.000 0.820 400 E CB -0.173 29.437 29.700 -0.150 0.000 0.770 400 E HN 0.272 nan 8.360 nan 0.000 0.462 401 L N 1.336 122.483 121.223 -0.126 0.000 2.042 401 L HA -0.176 4.160 4.340 -0.007 0.000 0.210 401 L C 2.100 178.964 176.870 -0.011 0.000 1.076 401 L CA 1.569 56.367 54.840 -0.070 0.000 0.749 401 L CB -0.390 41.593 42.059 -0.127 0.000 0.893 401 L HN 0.081 nan 8.230 nan 0.000 0.432 402 L N -1.218 120.000 121.223 -0.008 0.000 2.095 402 L HA -0.118 4.218 4.340 -0.007 0.000 0.204 402 L C 2.294 179.193 176.870 0.048 0.000 1.080 402 L CA 0.823 55.702 54.840 0.065 0.000 0.759 402 L CB -0.626 41.493 42.059 0.100 0.000 0.914 402 L HN 0.265 nan 8.230 nan 0.000 0.439 403 E N 0.478 120.688 120.200 0.017 0.000 2.394 403 E HA -0.200 4.145 4.350 -0.007 0.000 0.202 403 E C 1.382 177.993 176.600 0.019 0.000 1.029 403 E CA 0.691 57.100 56.400 0.014 0.000 0.855 403 E CB -0.221 29.477 29.700 -0.003 0.000 0.770 403 E HN 0.651 nan 8.360 nan 0.000 0.527 404 G N 1.397 110.211 108.800 0.023 0.000 2.141 404 G HA2 -0.284 3.671 3.960 -0.007 0.000 0.242 404 G HA3 -0.284 3.671 3.960 -0.007 0.000 0.242 404 G C 0.133 175.042 174.900 0.016 0.000 0.982 404 G CA 0.244 45.361 45.100 0.027 0.000 0.662 404 G HN 0.159 nan 8.290 nan 0.000 0.527 405 K N -0.533 119.869 120.400 0.004 0.000 2.102 405 K HA 0.596 4.912 4.320 -0.007 0.000 0.244 405 K C 0.461 177.062 176.600 0.001 0.000 1.021 405 K CA -0.568 55.719 56.287 -0.000 0.000 0.913 405 K CB 1.375 33.870 32.500 -0.009 0.000 1.062 405 K HN 0.015 nan 8.250 nan 0.000 0.485 406 V N 2.682 122.597 119.914 0.002 0.000 2.439 406 V HA 0.195 4.311 4.120 -0.007 0.000 0.282 406 V C -0.151 175.943 176.094 0.000 0.000 1.039 406 V CA -0.687 61.616 62.300 0.005 0.000 0.913 406 V CB 1.009 32.836 31.823 0.005 0.000 0.983 406 V HN 0.480 nan 8.190 nan 0.000 0.460 407 L N 7.567 128.792 121.223 0.004 0.000 2.268 407 L HA 0.305 4.641 4.340 -0.007 0.000 0.289 407 L C -1.489 175.380 176.870 -0.002 0.000 1.064 407 L CA -1.446 53.392 54.840 -0.002 0.000 0.824 407 L CB 1.207 43.263 42.059 -0.004 0.000 1.202 407 L HN 0.463 nan 8.230 nan 0.000 0.433 408 P HA -0.116 nan 4.420 nan 0.000 0.221 408 P C 1.436 178.732 177.300 -0.008 0.000 1.145 408 P CA 0.826 63.915 63.100 -0.019 0.000 0.795 408 P CB 0.329 32.004 31.700 -0.041 0.000 0.775 409 G N -0.754 108.040 108.800 -0.009 0.000 2.494 409 G HA2 -0.107 3.849 3.960 -0.007 0.000 0.216 409 G HA3 -0.107 3.849 3.960 -0.007 0.000 0.216 409 G C 1.528 176.457 174.900 0.048 0.000 1.140 409 G CA 0.204 45.316 45.100 0.019 0.000 0.801 409 G HN 0.162 nan 8.290 nan 0.000 0.536 410 V N 0.580 120.520 119.914 0.044 0.000 2.407 410 V HA -0.098 4.017 4.120 -0.007 0.000 0.245 410 V C 2.410 178.530 176.094 0.043 0.000 1.041 410 V CA 1.805 64.139 62.300 0.056 0.000 1.040 410 V CB -0.079 31.784 31.823 0.066 0.000 0.671 410 V HN 0.349 nan 8.190 nan 0.000 0.455 411 D N 0.427 120.845 120.400 0.031 0.000 2.178 411 D HA -0.133 4.503 4.640 -0.007 0.000 0.201 411 D C 1.993 178.306 176.300 0.021 0.000 0.980 411 D CA 1.443 55.456 54.000 0.022 0.000 0.842 411 D CB 0.236 41.044 40.800 0.013 0.000 0.948 411 D HN 0.422 nan 8.370 nan 0.000 0.472 412 A N 0.318 123.153 122.820 0.025 0.000 2.239 412 A HA 0.051 4.367 4.320 -0.007 0.000 0.209 412 A C 1.201 178.808 177.584 0.039 0.000 1.171 412 A CA 0.092 52.142 52.037 0.022 0.000 0.768 412 A CB -0.243 18.766 19.000 0.016 0.000 0.790 412 A HN 0.192 nan 8.150 nan 0.000 0.478 413 L N 0.500 121.756 121.223 0.056 0.000 2.436 413 L HA 0.179 4.515 4.340 -0.007 0.000 0.265 413 L C 0.624 177.518 176.870 0.040 0.000 1.168 413 L CA -0.593 54.288 54.840 0.069 0.000 0.815 413 L CB 0.917 43.013 42.059 0.062 0.000 1.109 413 L HN 0.086 nan 8.230 nan 0.000 0.462 414 S N 1.204 116.928 115.700 0.040 0.000 2.563 414 S HA 0.062 4.528 4.470 -0.007 0.000 0.284 414 S C -0.057 174.553 174.600 0.016 0.000 1.331 414 S CA -0.632 57.582 58.200 0.022 0.000 1.047 414 S CB 0.085 63.298 63.200 0.023 0.000 0.859 414 S HN 0.475 nan 8.310 nan 0.000 0.514 415 N N 1.980 120.686 118.700 0.010 0.000 2.514 415 N HA 0.646 5.382 4.740 -0.007 0.000 0.277 415 N C 0.292 175.805 175.510 0.006 0.000 1.126 415 N CA -0.192 52.863 53.050 0.008 0.000 0.978 415 N CB 0.344 38.835 38.487 0.006 0.000 1.106 415 N HN 0.829 nan 8.380 nan 0.000 0.461 416 I N 0.000 120.573 120.570 0.004 0.000 2.984 416 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 416 I CA 0.000 61.302 61.300 0.003 0.000 1.566 416 I CB 0.000 38.002 38.000 0.003 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494