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 2vum_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 -0.000 0.000 1.382 3 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 4 E N 0.129 120.328 120.200 -0.001 0.000 4.072 4 E HA 0.352 4.702 4.350 0.000 0.000 0.247 4 E C 1.114 177.716 176.600 0.002 0.000 1.033 4 E CA -0.065 56.336 56.400 0.000 0.000 1.019 4 E CB -0.166 29.533 29.700 -0.001 0.000 2.662 4 E HN 0.166 nan 8.360 nan 0.000 0.514 5 G N 2.412 111.213 108.800 0.002 0.000 2.713 5 G HA2 0.001 3.961 3.960 0.000 0.000 0.170 5 G HA3 0.001 3.961 3.960 0.000 0.000 0.170 5 G C -1.960 172.945 174.900 0.008 0.000 1.724 5 G CA 0.039 45.142 45.100 0.006 0.000 0.892 5 G HN 0.211 nan 8.290 nan 0.000 0.376 6 P HA 0.126 nan 4.420 nan 0.000 0.268 6 P C -1.004 176.299 177.300 0.005 0.000 1.208 6 P CA 0.636 63.745 63.100 0.015 0.000 0.777 6 P CB 0.791 32.501 31.700 0.017 0.000 0.875 7 Q N 0.209 120.015 119.800 0.011 0.000 2.359 7 Q HA 0.473 4.813 4.340 0.000 0.000 0.274 7 Q C -0.854 175.149 176.000 0.004 0.000 1.074 7 Q CA -1.049 54.755 55.803 0.002 0.000 0.810 7 Q CB 2.440 31.183 28.738 0.009 0.000 1.342 7 Q HN 0.175 nan 8.270 nan 0.000 0.427 8 V N 1.458 121.359 119.914 -0.022 0.000 2.837 8 V HA 0.488 4.608 4.120 0.000 0.000 0.310 8 V C -0.197 175.914 176.094 0.028 0.000 1.059 8 V CA -0.633 61.650 62.300 -0.028 0.000 1.004 8 V CB 1.554 33.288 31.823 -0.148 0.000 1.045 8 V HN 0.713 nan 8.190 nan 0.000 0.465 9 K N 2.400 122.852 120.400 0.087 0.000 3.306 9 K HA 0.400 4.720 4.320 0.000 0.000 0.169 9 K C -0.873 175.821 176.600 0.156 0.000 1.110 9 K CA -0.374 55.978 56.287 0.109 0.000 0.783 9 K CB 0.762 33.334 32.500 0.120 0.000 0.958 9 K HN 0.557 nan 8.250 nan 0.000 0.581 10 I N 1.329 121.992 120.570 0.155 0.000 3.075 10 I HA -0.227 3.943 4.170 0.000 0.000 0.320 10 I C 0.943 177.153 176.117 0.154 0.000 1.211 10 I CA 0.812 62.231 61.300 0.198 0.000 1.463 10 I CB 0.016 38.099 38.000 0.139 0.000 1.308 10 I HN 0.264 nan 8.210 nan 0.000 0.553 11 R N 3.609 124.195 120.500 0.143 0.000 2.944 11 R HA 0.357 4.697 4.340 0.000 0.000 0.233 11 R C -0.434 175.918 176.300 0.087 0.000 1.346 11 R CA -1.098 55.064 56.100 0.103 0.000 1.082 11 R CB 0.778 31.110 30.300 0.053 0.000 1.434 11 R HN 0.546 nan 8.270 nan 0.000 0.510 12 E N 0.533 120.776 120.200 0.071 0.000 3.197 12 E HA -0.077 4.273 4.350 0.000 0.000 0.251 12 E C -0.978 175.656 176.600 0.057 0.000 0.912 12 E CA 0.500 56.934 56.400 0.058 0.000 0.960 12 E CB 0.206 29.934 29.700 0.046 0.000 0.897 12 E HN 0.394 nan 8.360 nan 0.000 0.550 13 A N 3.231 126.088 122.820 0.062 0.000 2.386 13 A HA 0.671 4.991 4.320 0.000 0.000 0.311 13 A C -0.075 177.540 177.584 0.052 0.000 1.068 13 A CA -0.357 51.720 52.037 0.067 0.000 0.743 13 A CB 1.645 20.699 19.000 0.090 0.000 1.258 13 A HN 0.566 nan 8.150 nan 0.000 0.429 14 S N 1.112 116.841 115.700 0.048 0.000 3.379 14 S HA 0.462 4.932 4.470 0.000 0.000 0.273 14 S C 0.927 175.550 174.600 0.039 0.000 1.027 14 S CA 0.171 58.394 58.200 0.038 0.000 1.098 14 S CB 0.659 63.878 63.200 0.031 0.000 1.317 14 S HN 0.721 nan 8.310 nan 0.000 0.715 15 K N -0.035 120.384 120.400 0.032 0.000 2.284 15 K HA 0.142 4.462 4.320 0.000 0.000 0.198 15 K C -0.479 176.141 176.600 0.033 0.000 1.048 15 K CA 0.738 57.044 56.287 0.031 0.000 0.987 15 K CB -0.026 32.489 32.500 0.024 0.000 0.800 15 K HN 0.548 nan 8.250 nan 0.000 0.486 16 D N 0.946 121.365 120.400 0.032 0.000 2.788 16 D HA 0.234 4.874 4.640 0.000 0.000 0.289 16 D C -0.828 175.493 176.300 0.033 0.000 1.340 16 D CA -0.149 53.870 54.000 0.031 0.000 0.831 16 D CB 0.415 41.229 40.800 0.025 0.000 1.103 16 D HN 0.078 nan 8.370 nan 0.000 0.476 17 N N -0.510 118.215 118.700 0.042 0.000 4.046 17 N HA 0.160 4.900 4.740 0.000 0.000 0.217 17 N C -1.625 173.923 175.510 0.065 0.000 1.317 17 N CA -0.352 52.723 53.050 0.043 0.000 0.871 17 N CB 2.245 40.748 38.487 0.027 0.000 1.461 17 N HN -0.252 nan 8.380 nan 0.000 0.489 18 V N 1.184 121.142 119.914 0.073 0.000 3.029 18 V HA 0.101 4.221 4.120 0.000 0.000 0.253 18 V C -0.774 175.376 176.094 0.093 0.000 0.859 18 V CA -0.720 61.665 62.300 0.142 0.000 0.970 18 V CB 1.232 33.200 31.823 0.242 0.000 1.003 18 V HN 0.602 nan 8.190 nan 0.000 0.507 19 D N 3.566 123.976 120.400 0.017 0.000 2.372 19 D HA 0.576 5.216 4.640 0.000 0.000 0.243 19 D C -0.527 175.772 176.300 -0.001 0.000 1.121 19 D CA 0.493 54.425 54.000 -0.114 0.000 0.898 19 D CB 1.383 42.146 40.800 -0.061 0.000 1.202 19 D HN 0.366 nan 8.370 nan 0.000 0.428 20 F N -0.088 119.875 119.950 0.022 0.000 2.793 20 F HA 0.410 4.937 4.527 0.000 0.000 0.316 20 F C -1.882 173.932 175.800 0.022 0.000 1.147 20 F CA -1.245 56.769 58.000 0.024 0.000 0.930 20 F CB 0.307 39.323 39.000 0.027 0.000 1.277 20 F HN 0.113 nan 8.300 nan 0.000 0.443 21 I N 2.868 123.659 120.570 0.368 0.000 2.354 21 I HA 0.455 4.625 4.170 0.000 0.000 0.292 21 I C -1.213 175.060 176.117 0.261 0.000 0.989 21 I CA -0.930 60.503 61.300 0.222 0.000 1.188 21 I CB 1.738 39.821 38.000 0.138 0.000 1.342 21 I HN 0.585 nan 8.210 nan 0.000 0.457 22 L N 7.499 128.860 121.223 0.230 0.000 2.277 22 L HA 0.409 4.749 4.340 0.000 0.000 0.284 22 L C 0.206 177.139 176.870 0.105 0.000 1.028 22 L CA 0.266 55.223 54.840 0.194 0.000 0.835 22 L CB 0.856 43.092 42.059 0.296 0.000 1.215 22 L HN 0.717 nan 8.230 nan 0.000 0.425 23 S N 2.515 118.246 115.700 0.051 0.000 2.704 23 S HA 0.569 5.039 4.470 0.000 0.000 0.305 23 S C 0.113 174.737 174.600 0.039 0.000 1.107 23 S CA -0.637 57.566 58.200 0.005 0.000 0.993 23 S CB 1.355 64.540 63.200 -0.025 0.000 1.110 23 S HN 0.674 nan 8.310 nan 0.000 0.534 24 N N -0.971 117.746 118.700 0.028 0.000 2.699 24 N HA -0.153 4.587 4.740 0.000 0.000 0.257 24 N C -0.644 174.908 175.510 0.071 0.000 1.077 24 N CA 0.870 53.945 53.050 0.041 0.000 0.702 24 N CB -1.747 36.755 38.487 0.025 0.000 0.886 24 N HN 1.646 nan 8.380 nan 0.000 0.549 25 V N -2.461 117.529 119.914 0.127 0.000 3.204 25 V HA 0.664 4.784 4.120 0.000 0.000 0.298 25 V C -0.534 175.670 176.094 0.184 0.000 1.328 25 V CA -1.156 61.221 62.300 0.128 0.000 1.035 25 V CB 2.066 33.961 31.823 0.120 0.000 1.095 25 V HN 0.141 nan 8.190 nan 0.000 0.442 26 D N 2.101 122.556 120.400 0.092 0.000 2.304 26 D HA 0.450 5.090 4.640 0.000 0.000 0.250 26 D C 0.912 177.196 176.300 -0.027 0.000 1.107 26 D CA -0.341 53.708 54.000 0.083 0.000 0.885 26 D CB 1.795 42.617 40.800 0.037 0.000 1.192 26 D HN 0.696 nan 8.370 nan 0.000 0.436 27 L N 3.559 124.773 121.223 -0.016 0.000 1.997 27 L HA -0.264 4.076 4.340 0.000 0.000 0.216 27 L C 2.018 178.725 176.870 -0.273 0.000 1.074 27 L CA 2.338 56.935 54.840 -0.405 0.000 0.763 27 L CB -1.016 40.917 42.059 -0.210 0.000 0.890 27 L HN 0.556 nan 8.230 nan 0.000 0.434 28 A N -0.485 122.262 122.820 -0.122 0.000 1.923 28 A HA -0.403 3.917 4.320 0.000 0.000 0.222 28 A C 2.500 180.020 177.584 -0.107 0.000 1.258 28 A CA 3.175 55.156 52.037 -0.093 0.000 0.670 28 A CB -0.983 17.989 19.000 -0.046 0.000 0.834 28 A HN 0.710 nan 8.150 nan 0.000 0.470 29 M N -1.146 118.396 119.600 -0.098 0.000 2.254 29 M HA 0.031 4.511 4.480 0.000 0.000 0.265 29 M C 2.194 178.432 176.300 -0.103 0.000 1.066 29 M CA 1.391 56.643 55.300 -0.080 0.000 1.123 29 M CB -0.250 32.323 32.600 -0.045 0.000 1.388 29 M HN 0.460 nan 8.290 nan 0.000 0.425 30 A N 1.086 123.788 122.820 -0.196 0.000 1.845 30 A HA -0.248 4.072 4.320 0.000 0.000 0.215 30 A C 1.782 179.336 177.584 -0.050 0.000 1.195 30 A CA 2.260 54.191 52.037 -0.178 0.000 0.616 30 A CB -1.315 17.319 19.000 -0.611 0.000 0.832 30 A HN 0.668 nan 8.150 nan 0.000 0.443 31 N N 0.217 118.842 118.700 -0.125 0.000 2.060 31 N HA -0.184 4.556 4.740 0.000 0.000 0.195 31 N C 1.808 177.210 175.510 -0.181 0.000 1.028 31 N CA 2.361 55.251 53.050 -0.266 0.000 0.861 31 N CB -0.301 38.019 38.487 -0.278 0.000 1.029 31 N HN 0.392 nan 8.380 nan 0.000 0.428 32 S N 0.082 115.710 115.700 -0.120 0.000 2.359 32 S HA -0.180 4.291 4.470 0.000 0.000 0.223 32 S C 1.775 176.339 174.600 -0.060 0.000 1.039 32 S CA 1.324 59.475 58.200 -0.082 0.000 1.042 32 S CB -0.737 62.427 63.200 -0.061 0.000 0.915 32 S HN 0.426 nan 8.310 nan 0.000 0.439 33 L N 2.676 123.877 121.223 -0.037 0.000 2.083 33 L HA -0.070 4.270 4.340 0.000 0.000 0.209 33 L C 2.257 179.129 176.870 0.003 0.000 1.083 33 L CA 1.752 56.591 54.840 -0.002 0.000 0.752 33 L CB -1.019 41.055 42.059 0.026 0.000 0.899 33 L HN 0.273 nan 8.230 nan 0.000 0.433 34 R N 0.400 120.888 120.500 -0.021 0.000 2.171 34 R HA -0.288 4.052 4.340 0.000 0.000 0.232 34 R C 2.344 178.608 176.300 -0.060 0.000 1.116 34 R CA 2.874 58.940 56.100 -0.056 0.000 0.901 34 R CB -0.525 29.604 30.300 -0.284 0.000 0.850 34 R HN 0.535 nan 8.270 nan 0.000 0.431 35 R N 0.105 120.546 120.500 -0.099 0.000 2.127 35 R HA -0.084 4.256 4.340 0.000 0.000 0.238 35 R C 2.245 178.528 176.300 -0.029 0.000 1.134 35 R CA 1.689 57.748 56.100 -0.068 0.000 0.975 35 R CB -0.895 29.357 30.300 -0.081 0.000 0.865 35 R HN 0.183 nan 8.270 nan 0.000 0.447 36 V N 1.680 121.581 119.914 -0.022 0.000 2.469 36 V HA -0.260 3.860 4.120 0.000 0.000 0.251 36 V C 2.405 178.507 176.094 0.013 0.000 1.064 36 V CA 2.019 64.317 62.300 -0.004 0.000 1.066 36 V CB -0.507 31.314 31.823 -0.004 0.000 0.667 36 V HN 0.335 nan 8.190 nan 0.000 0.461 37 M N -0.979 118.634 119.600 0.021 0.000 2.098 37 M HA -0.052 4.428 4.480 0.000 0.000 0.262 37 M C 2.202 178.524 176.300 0.036 0.000 1.072 37 M CA 1.888 57.211 55.300 0.037 0.000 1.133 37 M CB -0.416 32.216 32.600 0.053 0.000 1.344 37 M HN 0.192 nan 8.290 nan 0.000 0.414 38 I N 0.068 120.652 120.570 0.023 0.000 2.248 38 I HA -0.316 3.854 4.170 0.000 0.000 0.248 38 I C 2.282 178.420 176.117 0.034 0.000 1.107 38 I CA 1.643 62.955 61.300 0.021 0.000 1.373 38 I CB -0.316 37.682 38.000 -0.002 0.000 1.055 38 I HN 0.332 nan 8.210 nan 0.000 0.418 39 A N -0.650 122.188 122.820 0.030 0.000 2.066 39 A HA 0.136 4.456 4.320 0.000 0.000 0.198 39 A C 1.349 178.963 177.584 0.049 0.000 1.405 39 A CA -0.112 51.952 52.037 0.044 0.000 0.973 39 A CB 0.197 19.214 19.000 0.028 0.000 1.026 39 A HN 0.337 nan 8.150 nan 0.000 0.474 40 E N 0.262 120.482 120.200 0.032 0.000 2.609 40 E HA 0.342 4.692 4.350 0.000 0.000 0.208 40 E C -0.974 175.644 176.600 0.030 0.000 1.013 40 E CA -0.167 56.248 56.400 0.025 0.000 1.093 40 E CB 0.463 30.167 29.700 0.007 0.000 1.129 40 E HN 0.523 nan 8.360 nan 0.000 0.450 41 I N 2.195 122.792 120.570 0.045 0.000 2.331 41 I HA 0.247 4.418 4.170 0.000 0.000 0.292 41 I C -2.257 173.886 176.117 0.044 0.000 0.998 41 I CA -2.589 58.736 61.300 0.042 0.000 1.267 41 I CB 0.972 39.000 38.000 0.047 0.000 1.386 41 I HN -0.224 nan 8.210 nan 0.000 0.476 42 P HA 0.103 nan 4.420 nan 0.000 0.265 42 P C -0.469 176.842 177.300 0.019 0.000 1.193 42 P CA 0.353 63.446 63.100 -0.011 0.000 0.765 42 P CB 0.740 32.407 31.700 -0.056 0.000 0.823 43 T N 2.093 116.676 114.554 0.049 0.000 2.544 43 T HA 0.674 5.024 4.350 0.000 0.000 0.244 43 T C -0.999 173.830 174.700 0.216 0.000 0.829 43 T CA -0.538 61.671 62.100 0.181 0.000 1.210 43 T CB 0.479 69.572 68.868 0.375 0.000 1.487 43 T HN 0.277 nan 8.240 nan 0.000 0.488 44 L N 0.519 121.944 121.223 0.336 0.000 2.710 44 L HA 0.727 5.067 4.340 0.000 0.000 0.262 44 L C -1.793 175.233 176.870 0.259 0.000 0.940 44 L CA -0.269 54.762 54.840 0.318 0.000 0.944 44 L CB 1.003 43.147 42.059 0.142 0.000 1.348 44 L HN 0.882 nan 8.230 nan 0.000 0.425 45 A N 4.819 127.827 122.820 0.314 0.000 2.515 45 A HA 0.774 5.094 4.320 0.000 0.000 0.296 45 A C -0.766 176.840 177.584 0.037 0.000 1.094 45 A CA -0.729 51.299 52.037 -0.016 0.000 0.718 45 A CB 1.302 20.006 19.000 -0.494 0.000 1.307 45 A HN 0.631 nan 8.150 nan 0.000 0.408 46 I N 0.759 121.308 120.570 -0.034 0.000 2.692 46 I HA 0.087 4.257 4.170 0.000 0.000 0.284 46 I C 0.725 176.849 176.117 0.012 0.000 1.159 46 I CA 0.763 62.068 61.300 0.008 0.000 1.423 46 I CB 0.752 38.744 38.000 -0.013 0.000 1.380 46 I HN 0.955 nan 8.210 nan 0.000 0.580 47 D N 2.088 122.538 120.400 0.085 0.000 2.318 47 D HA 0.034 4.674 4.640 0.000 0.000 0.294 47 D C 0.168 176.528 176.300 0.101 0.000 1.091 47 D CA 0.242 54.312 54.000 0.117 0.000 0.883 47 D CB 0.724 41.667 40.800 0.240 0.000 1.545 47 D HN 0.372 nan 8.370 nan 0.000 0.513 48 S N 0.222 115.981 115.700 0.098 0.000 2.519 48 S HA 0.658 5.128 4.470 0.000 0.000 0.309 48 S C -1.329 173.312 174.600 0.068 0.000 1.100 48 S CA -0.537 57.712 58.200 0.082 0.000 1.059 48 S CB 1.273 64.530 63.200 0.095 0.000 1.008 48 S HN -0.049 nan 8.310 nan 0.000 0.478 49 V N 5.202 125.148 119.914 0.053 0.000 2.407 49 V HA 0.432 4.552 4.120 0.000 0.000 0.291 49 V C -0.391 175.725 176.094 0.037 0.000 1.018 49 V CA -0.630 61.697 62.300 0.044 0.000 0.842 49 V CB 1.637 33.484 31.823 0.040 0.000 0.996 49 V HN 0.918 nan 8.190 nan 0.000 0.426 50 E N 3.527 123.748 120.200 0.036 0.000 2.282 50 E HA 0.283 4.633 4.350 0.000 0.000 0.247 50 E C -0.453 176.158 176.600 0.019 0.000 1.113 50 E CA -0.329 56.087 56.400 0.027 0.000 1.095 50 E CB 1.335 31.054 29.700 0.032 0.000 1.328 50 E HN 0.534 nan 8.360 nan 0.000 0.463 51 V N 2.641 122.564 119.914 0.015 0.000 2.557 51 V HA -0.120 4.000 4.120 0.000 0.000 0.301 51 V C 1.449 177.543 176.094 -0.001 0.000 1.026 51 V CA 0.940 63.245 62.300 0.007 0.000 1.137 51 V CB 0.850 32.678 31.823 0.008 0.000 0.917 51 V HN 0.694 nan 8.190 nan 0.000 0.484 52 E N 2.769 122.964 120.200 -0.008 0.000 2.175 52 E HA 0.082 4.433 4.350 0.000 0.000 0.195 52 E C 0.287 176.871 176.600 -0.026 0.000 0.934 52 E CA 0.575 56.966 56.400 -0.015 0.000 0.870 52 E CB 0.744 30.434 29.700 -0.017 0.000 0.838 52 E HN 0.741 nan 8.360 nan 0.000 0.474 53 T N 0.144 114.676 114.554 -0.036 0.000 2.916 53 T HA 0.391 4.741 4.350 0.000 0.000 0.305 53 T C -1.483 173.188 174.700 -0.049 0.000 1.119 53 T CA -0.770 61.300 62.100 -0.050 0.000 1.008 53 T CB 1.569 70.390 68.868 -0.078 0.000 1.129 53 T HN 0.126 nan 8.240 nan 0.000 0.480 54 N N 0.560 119.232 118.700 -0.047 0.000 2.875 54 N HA 0.203 4.943 4.740 0.000 0.000 0.253 54 N C -0.282 175.203 175.510 -0.042 0.000 1.296 54 N CA -0.397 52.628 53.050 -0.042 0.000 0.816 54 N CB 0.865 39.334 38.487 -0.029 0.000 1.504 54 N HN 0.405 nan 8.380 nan 0.000 0.582 55 T N 0.689 115.215 114.554 -0.046 0.000 3.163 55 T HA 0.138 4.488 4.350 0.000 0.000 0.252 55 T C 0.313 174.992 174.700 -0.036 0.000 1.056 55 T CA 0.114 62.192 62.100 -0.036 0.000 0.947 55 T CB -0.196 68.654 68.868 -0.031 0.000 1.016 55 T HN 0.516 nan 8.240 nan 0.000 0.554 56 T N 1.466 115.992 114.554 -0.047 0.000 2.856 56 T HA 0.128 4.478 4.350 0.000 0.000 0.306 56 T C 1.707 176.360 174.700 -0.078 0.000 1.062 56 T CA -0.494 61.568 62.100 -0.063 0.000 1.083 56 T CB 1.284 70.102 68.868 -0.083 0.000 0.984 56 T HN -0.097 nan 8.240 nan 0.000 0.542 57 V N 0.856 120.713 119.914 -0.095 0.000 2.970 57 V HA -0.009 4.111 4.120 0.000 0.000 0.260 57 V C 0.988 176.987 176.094 -0.159 0.000 1.100 57 V CA 0.871 63.110 62.300 -0.102 0.000 1.122 57 V CB -0.673 31.095 31.823 -0.093 0.000 0.721 57 V HN 0.573 nan 8.190 nan 0.000 0.483 58 L N 0.394 121.479 121.223 -0.230 0.000 2.418 58 L HA 0.529 4.869 4.340 0.000 0.000 0.265 58 L C 0.605 177.368 176.870 -0.178 0.000 1.143 58 L CA 0.278 54.891 54.840 -0.378 0.000 0.809 58 L CB 0.625 42.345 42.059 -0.564 0.000 1.124 58 L HN 0.201 nan 8.230 nan 0.000 0.456 59 A N 2.029 124.797 122.820 -0.088 0.000 2.272 59 A HA 0.283 4.603 4.320 0.000 0.000 0.275 59 A C 0.894 178.517 177.584 0.065 0.000 1.096 59 A CA -0.294 51.760 52.037 0.028 0.000 0.822 59 A CB 0.142 19.200 19.000 0.096 0.000 1.088 59 A HN 0.822 nan 8.150 nan 0.000 0.495 60 D N 0.446 120.880 120.400 0.055 0.000 2.182 60 D HA -0.199 4.441 4.640 0.000 0.000 0.193 60 D C 1.890 178.249 176.300 0.099 0.000 0.999 60 D CA 2.097 56.131 54.000 0.057 0.000 0.850 60 D CB -0.136 40.687 40.800 0.039 0.000 0.994 60 D HN 0.768 nan 8.370 nan 0.000 0.450 61 E N 0.475 120.736 120.200 0.101 0.000 2.463 61 E HA -0.200 4.150 4.350 0.000 0.000 0.201 61 E C 1.904 178.609 176.600 0.175 0.000 1.045 61 E CA 0.535 56.998 56.400 0.106 0.000 0.872 61 E CB -0.700 29.034 29.700 0.056 0.000 0.797 61 E HN 0.518 nan 8.360 nan 0.000 0.538 62 F N 1.079 121.051 119.950 0.037 0.000 2.187 62 F HA 0.050 4.577 4.527 0.000 0.000 0.295 62 F C 2.230 178.076 175.800 0.076 0.000 1.091 62 F CA 0.609 58.645 58.000 0.060 0.000 1.308 62 F CB 0.138 39.157 39.000 0.032 0.000 1.030 62 F HN -0.129 nan 8.300 nan 0.000 0.487 63 I N 0.343 121.123 120.570 0.350 0.000 2.202 63 I HA -0.249 3.921 4.170 0.000 0.000 0.242 63 I C 2.772 178.976 176.117 0.145 0.000 1.091 63 I CA 0.992 62.407 61.300 0.191 0.000 1.368 63 I CB -1.027 37.017 38.000 0.073 0.000 1.058 63 I HN 0.188 nan 8.210 nan 0.000 0.410 64 A N 0.720 123.621 122.820 0.135 0.000 1.903 64 A HA -0.356 3.964 4.320 0.000 0.000 0.219 64 A C 2.223 179.878 177.584 0.119 0.000 1.191 64 A CA 2.584 54.681 52.037 0.100 0.000 0.638 64 A CB -1.114 17.940 19.000 0.090 0.000 0.823 64 A HN 0.571 nan 8.150 nan 0.000 0.451 65 H N 0.087 119.178 119.070 0.035 0.000 2.253 65 H HA -0.116 4.440 4.556 0.000 0.000 0.296 65 H C 2.221 177.546 175.328 -0.005 0.000 1.074 65 H CA 2.188 58.236 56.048 -0.001 0.000 1.263 65 H CB -0.298 29.433 29.762 -0.052 0.000 1.363 65 H HN 0.429 nan 8.280 nan 0.000 0.489 66 R N 0.162 120.603 120.500 -0.099 0.000 2.168 66 R HA -0.193 4.147 4.340 0.000 0.000 0.242 66 R C 2.617 178.825 176.300 -0.153 0.000 1.123 66 R CA 2.177 58.173 56.100 -0.174 0.000 0.928 66 R CB -1.170 29.139 30.300 0.014 0.000 0.873 66 R HN 0.430 nan 8.270 nan 0.000 0.434 67 L N -0.199 120.985 121.223 -0.065 0.000 2.187 67 L HA -0.055 4.285 4.340 0.000 0.000 0.213 67 L C 2.586 179.397 176.870 -0.098 0.000 1.100 67 L CA 1.373 56.176 54.840 -0.060 0.000 0.765 67 L CB -1.181 40.867 42.059 -0.019 0.000 0.904 67 L HN 0.350 nan 8.230 nan 0.000 0.437 68 G N 0.768 109.502 108.800 -0.111 0.000 2.432 68 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 68 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 68 G C 1.520 176.260 174.900 -0.267 0.000 1.135 68 G CA 0.520 45.521 45.100 -0.164 0.000 0.767 68 G HN 0.196 nan 8.290 nan 0.000 0.550 69 L N 0.609 121.671 121.223 -0.268 0.000 2.270 69 L HA 0.318 4.658 4.340 0.000 0.000 0.210 69 L C 1.357 178.118 176.870 -0.182 0.000 1.104 69 L CA -0.020 54.659 54.840 -0.269 0.000 0.804 69 L CB -0.260 41.618 42.059 -0.302 0.000 0.937 69 L HN 0.116 nan 8.230 nan 0.000 0.450 70 I N 3.265 123.752 120.570 -0.139 0.000 2.828 70 I HA -0.043 4.127 4.170 0.000 0.000 0.292 70 I C -1.718 174.356 176.117 -0.073 0.000 1.206 70 I CA -1.059 60.192 61.300 -0.082 0.000 1.420 70 I CB 0.063 38.033 38.000 -0.051 0.000 1.368 70 I HN 0.032 nan 8.210 nan 0.000 0.556 71 P HA 0.206 nan 4.420 nan 0.000 0.276 71 P C -0.817 176.484 177.300 0.003 0.000 1.253 71 P CA 0.085 63.170 63.100 -0.026 0.000 0.766 71 P CB 0.756 32.449 31.700 -0.012 0.000 0.845 72 L N 1.800 123.030 121.223 0.012 0.000 2.331 72 L HA 0.459 4.800 4.340 0.000 0.000 0.268 72 L C 0.867 177.767 176.870 0.051 0.000 1.015 72 L CA -1.285 53.573 54.840 0.031 0.000 0.807 72 L CB 0.718 42.791 42.059 0.023 0.000 1.293 72 L HN 0.264 nan 8.230 nan 0.000 0.451 73 Q N 0.241 120.080 119.800 0.065 0.000 2.421 73 Q HA 0.204 4.544 4.340 0.000 0.000 0.255 73 Q C -0.596 175.440 176.000 0.060 0.000 1.013 73 Q CA 0.425 56.274 55.803 0.077 0.000 0.895 73 Q CB 1.077 29.887 28.738 0.120 0.000 1.271 73 Q HN 0.573 nan 8.270 nan 0.000 0.460 74 S N 2.860 118.593 115.700 0.056 0.000 2.924 74 S HA 0.098 4.568 4.470 0.000 0.000 0.244 74 S C 0.021 174.641 174.600 0.034 0.000 0.842 74 S CA -0.417 57.811 58.200 0.047 0.000 1.086 74 S CB 0.009 63.247 63.200 0.064 0.000 1.295 74 S HN 0.712 nan 8.310 nan 0.000 0.500 75 M N 2.573 122.194 119.600 0.034 0.000 2.074 75 M HA 0.113 4.593 4.480 0.000 0.000 0.259 75 M C 0.361 176.668 176.300 0.012 0.000 1.079 75 M CA 1.995 57.310 55.300 0.025 0.000 1.119 75 M CB -0.277 32.341 32.600 0.030 0.000 1.297 75 M HN 0.046 nan 8.290 nan 0.000 0.416 76 D N 0.783 121.189 120.400 0.010 0.000 2.690 76 D HA 0.052 4.693 4.640 0.000 0.000 0.236 76 D C 1.456 177.745 176.300 -0.019 0.000 1.218 76 D CA 0.031 54.029 54.000 -0.004 0.000 0.829 76 D CB -0.159 40.640 40.800 -0.000 0.000 1.009 76 D HN 0.293 nan 8.370 nan 0.000 0.482 77 I N 1.068 121.627 120.570 -0.019 0.000 2.454 77 I HA -0.202 3.968 4.170 0.000 0.000 0.254 77 I C 1.914 177.980 176.117 -0.084 0.000 1.156 77 I CA 1.240 62.515 61.300 -0.041 0.000 1.433 77 I CB -0.227 37.760 38.000 -0.022 0.000 1.082 77 I HN 0.107 nan 8.210 nan 0.000 0.432 78 E N 0.104 120.262 120.200 -0.070 0.000 2.268 78 E HA -0.195 4.156 4.350 0.000 0.000 0.195 78 E C 1.215 177.762 176.600 -0.088 0.000 0.995 78 E CA 0.469 56.816 56.400 -0.089 0.000 0.836 78 E CB 0.022 29.689 29.700 -0.056 0.000 0.763 78 E HN 0.682 nan 8.360 nan 0.000 0.491 79 Q N 0.589 120.350 119.800 -0.065 0.000 2.242 79 Q HA 0.248 4.588 4.340 0.000 0.000 0.246 79 Q C -0.128 175.835 176.000 -0.062 0.000 0.883 79 Q CA -0.121 55.650 55.803 -0.054 0.000 0.984 79 Q CB 0.161 28.881 28.738 -0.031 0.000 1.096 79 Q HN -0.017 nan 8.270 nan 0.000 0.452 80 L N -0.050 121.114 121.223 -0.098 0.000 2.309 80 L HA 0.545 4.885 4.340 0.000 0.000 0.261 80 L C -1.176 175.594 176.870 -0.168 0.000 1.021 80 L CA -0.742 54.035 54.840 -0.105 0.000 0.823 80 L CB 2.398 44.397 42.059 -0.100 0.000 1.366 80 L HN 0.110 nan 8.230 nan 0.000 0.423 81 E N 1.201 121.320 120.200 -0.135 0.000 2.244 81 E HA 0.303 4.653 4.350 0.000 0.000 0.266 81 E C -1.595 174.926 176.600 -0.133 0.000 0.914 81 E CA -0.759 55.546 56.400 -0.158 0.000 0.794 81 E CB 1.530 31.195 29.700 -0.059 0.000 1.210 81 E HN 0.458 nan 8.360 nan 0.000 0.414 82 Y N 1.124 121.382 120.300 -0.069 0.000 2.544 82 Y HA -0.074 4.476 4.550 0.000 0.000 0.330 82 Y C 1.653 177.512 175.900 -0.068 0.000 1.136 82 Y CA -0.010 58.040 58.100 -0.084 0.000 1.417 82 Y CB 0.649 39.043 38.460 -0.110 0.000 1.229 82 Y HN 0.576 nan 8.280 nan 0.000 0.532 83 S N 2.455 118.226 115.700 0.117 0.000 2.428 83 S HA -0.316 4.154 4.470 0.000 0.000 0.240 83 S C 1.996 176.609 174.600 0.023 0.000 1.036 83 S CA 1.943 60.183 58.200 0.068 0.000 1.009 83 S CB -0.305 62.946 63.200 0.084 0.000 0.803 83 S HN 0.750 nan 8.310 nan 0.000 0.486 84 R N 1.313 121.823 120.500 0.016 0.000 2.148 84 R HA 0.015 4.355 4.340 0.000 0.000 0.227 84 R C 0.866 177.110 176.300 -0.093 0.000 1.103 84 R CA 1.633 57.706 56.100 -0.045 0.000 0.983 84 R CB -0.298 29.954 30.300 -0.080 0.000 0.874 84 R HN 0.256 nan 8.270 nan 0.000 0.451 85 D N 0.352 120.705 120.400 -0.078 0.000 2.355 85 D HA -0.000 4.640 4.640 0.000 0.000 0.206 85 D C 0.209 176.305 176.300 -0.339 0.000 1.010 85 D CA 0.126 54.013 54.000 -0.190 0.000 0.875 85 D CB -0.107 40.642 40.800 -0.086 0.000 0.966 85 D HN 0.190 nan 8.370 nan 0.000 0.512 86 C N 1.559 120.756 119.300 -0.172 0.000 2.648 86 C HA 0.052 4.512 4.460 0.000 0.000 0.415 86 C C 1.272 176.179 174.990 -0.139 0.000 1.366 86 C CA -0.422 58.529 59.018 -0.112 0.000 1.756 86 C CB -1.459 26.285 27.740 0.006 0.000 2.549 86 C HN 0.130 nan 8.230 nan 0.000 0.597 87 F N 4.384 124.349 119.950 0.025 0.000 2.707 87 F HA 0.140 4.667 4.527 0.000 0.000 0.299 87 F C 1.633 177.447 175.800 0.023 0.000 1.259 87 F CA -0.159 57.853 58.000 0.021 0.000 1.437 87 F CB -0.759 38.251 39.000 0.015 0.000 1.071 87 F HN 0.758 nan 8.300 nan 0.000 0.518 88 C N -0.491 118.899 119.300 0.150 0.000 2.329 88 C HA 0.447 4.907 4.460 0.000 0.000 0.329 88 C C 0.342 175.380 174.990 0.080 0.000 1.275 88 C CA -1.285 57.803 59.018 0.117 0.000 1.726 88 C CB 0.560 28.366 27.740 0.111 0.000 2.291 88 C HN 0.556 nan 8.230 nan 0.000 0.514 89 E N 3.292 123.533 120.200 0.067 0.000 2.491 89 E HA 0.112 4.462 4.350 0.000 0.000 0.250 89 E C 0.642 177.255 176.600 0.021 0.000 1.061 89 E CA 1.237 57.660 56.400 0.037 0.000 0.942 89 E CB 0.158 29.876 29.700 0.030 0.000 0.957 89 E HN 0.947 nan 8.360 nan 0.000 0.480 90 D N 2.767 123.167 120.400 -0.001 0.000 4.210 90 D HA -0.263 4.377 4.640 0.000 0.000 0.189 90 D C -0.479 175.839 176.300 0.030 0.000 0.996 90 D CA 2.419 56.387 54.000 -0.054 0.000 2.266 90 D CB -1.062 39.633 40.800 -0.174 0.000 1.151 90 D HN 0.929 nan 8.370 nan 0.000 0.424 91 H N -1.425 117.662 119.070 0.028 0.000 2.902 91 H HA 0.606 5.162 4.556 0.000 0.000 0.297 91 H C -0.475 174.870 175.328 0.029 0.000 1.406 91 H CA -0.745 55.321 56.048 0.029 0.000 1.134 91 H CB 1.670 31.451 29.762 0.032 0.000 1.833 91 H HN 0.919 nan 8.280 nan 0.000 0.527 92 C N -0.344 119.008 119.300 0.088 0.000 3.167 92 C HA 0.174 4.634 4.460 0.000 0.000 0.348 92 C C 0.544 175.499 174.990 -0.059 0.000 1.394 92 C CA -0.360 58.654 59.018 -0.007 0.000 1.204 92 C CB 1.004 28.777 27.740 0.056 0.000 1.467 92 C HN 0.975 nan 8.230 nan 0.000 0.446 93 D N 0.346 120.717 120.400 -0.048 0.000 2.149 93 D HA -0.139 4.502 4.640 0.000 0.000 0.198 93 D C 1.630 177.915 176.300 -0.025 0.000 0.990 93 D CA 1.796 55.770 54.000 -0.045 0.000 0.839 93 D CB -0.138 40.645 40.800 -0.028 0.000 0.948 93 D HN 0.711 nan 8.370 nan 0.000 0.460 94 K N 0.205 120.603 120.400 -0.004 0.000 2.555 94 K HA -0.064 4.256 4.320 0.000 0.000 0.193 94 K C 1.054 177.654 176.600 -0.001 0.000 1.032 94 K CA 0.815 57.105 56.287 0.005 0.000 1.004 94 K CB 0.111 32.628 32.500 0.027 0.000 0.804 94 K HN 0.358 nan 8.250 nan 0.000 0.496 95 C N -2.494 116.804 119.300 -0.003 0.000 4.150 95 C HA 0.347 4.807 4.460 0.000 0.000 0.330 95 C C 0.015 175.007 174.990 0.003 0.000 1.905 95 C CA -0.283 58.734 59.018 -0.002 0.000 1.724 95 C CB -0.489 27.263 27.740 0.020 0.000 3.096 95 C HN 0.187 nan 8.230 nan 0.000 0.601 96 S N -0.250 115.438 115.700 -0.020 0.000 2.607 96 S HA 0.825 5.295 4.470 0.000 0.000 0.273 96 S C -1.502 173.058 174.600 -0.066 0.000 1.148 96 S CA -0.468 57.714 58.200 -0.030 0.000 0.833 96 S CB 1.792 64.965 63.200 -0.045 0.000 1.130 96 S HN 0.553 nan 8.310 nan 0.000 0.470 97 V N 1.878 121.761 119.914 -0.052 0.000 2.443 97 V HA 0.513 4.633 4.120 0.000 0.000 0.293 97 V C -0.659 175.396 176.094 -0.065 0.000 1.021 97 V CA -0.523 61.738 62.300 -0.065 0.000 0.848 97 V CB 1.585 33.376 31.823 -0.054 0.000 0.998 97 V HN 0.870 nan 8.190 nan 0.000 0.424 98 V N 6.817 126.680 119.914 -0.085 0.000 2.617 98 V HA 0.586 4.706 4.120 0.000 0.000 0.298 98 V C -0.087 175.983 176.094 -0.040 0.000 1.048 98 V CA -0.489 61.773 62.300 -0.063 0.000 0.964 98 V CB 1.576 33.350 31.823 -0.081 0.000 1.004 98 V HN 0.627 nan 8.190 nan 0.000 0.466 99 L N 2.592 123.805 121.223 -0.016 0.000 2.350 99 L HA 0.719 5.059 4.340 0.000 0.000 0.260 99 L C -0.265 176.607 176.870 0.004 0.000 1.015 99 L CA -0.494 54.339 54.840 -0.011 0.000 0.821 99 L CB 2.585 44.638 42.059 -0.010 0.000 1.370 99 L HN 0.550 nan 8.230 nan 0.000 0.416 100 T N 1.859 116.417 114.554 0.007 0.000 2.932 100 T HA 0.781 5.131 4.350 0.000 0.000 0.289 100 T C -1.276 173.434 174.700 0.017 0.000 1.039 100 T CA -0.514 61.594 62.100 0.013 0.000 1.024 100 T CB 2.264 71.141 68.868 0.014 0.000 1.090 100 T HN 0.318 nan 8.240 nan 0.000 0.496 101 L N 2.831 124.065 121.223 0.017 0.000 2.710 101 L HA 0.352 4.692 4.340 0.000 0.000 0.262 101 L C -1.717 175.164 176.870 0.017 0.000 0.940 101 L CA -0.336 54.517 54.840 0.021 0.000 0.944 101 L CB 1.815 43.885 42.059 0.018 0.000 1.348 101 L HN 0.597 nan 8.230 nan 0.000 0.425 102 Q N 4.472 124.289 119.800 0.027 0.000 2.337 102 Q HA 0.898 5.238 4.340 0.000 0.000 0.270 102 Q C -1.059 174.970 176.000 0.048 0.000 1.043 102 Q CA -0.848 54.970 55.803 0.026 0.000 0.794 102 Q CB 2.759 31.516 28.738 0.032 0.000 1.281 102 Q HN 0.724 nan 8.270 nan 0.000 0.446 103 A N 3.472 126.319 122.820 0.045 0.000 2.569 103 A HA 0.569 4.889 4.320 0.000 0.000 0.282 103 A C -1.689 175.975 177.584 0.133 0.000 1.165 103 A CA -0.556 51.531 52.037 0.083 0.000 0.747 103 A CB 0.643 19.674 19.000 0.052 0.000 1.215 103 A HN 0.768 nan 8.150 nan 0.000 0.431 104 F N 2.463 122.417 119.950 0.007 0.000 2.420 104 F HA 0.579 5.106 4.527 0.000 0.000 0.342 104 F C 0.964 176.767 175.800 0.004 0.000 1.113 104 F CA -0.827 57.175 58.000 0.004 0.000 1.059 104 F CB 1.384 40.387 39.000 0.006 0.000 1.128 104 F HN 0.647 nan 8.300 nan 0.000 0.475 105 G N 4.265 113.357 108.800 0.487 0.000 2.372 105 G HA2 0.183 4.143 3.960 0.000 0.000 0.286 105 G HA3 0.183 4.143 3.960 0.000 0.000 0.286 105 G C -0.180 174.689 174.900 -0.052 0.000 1.153 105 G CA -0.102 45.096 45.100 0.163 0.000 0.985 105 G HN 0.943 nan 8.290 nan 0.000 0.429 106 E N 1.236 121.370 120.200 -0.110 0.000 2.629 106 E HA 0.026 4.376 4.350 0.000 0.000 0.197 106 E C 1.524 178.062 176.600 -0.104 0.000 0.955 106 E CA 0.044 56.320 56.400 -0.207 0.000 1.191 106 E CB 0.401 29.959 29.700 -0.236 0.000 1.175 106 E HN 0.543 nan 8.360 nan 0.000 0.501 107 S N 2.232 117.898 115.700 -0.057 0.000 2.711 107 S HA -0.061 4.410 4.470 0.000 0.000 0.335 107 S C 0.365 174.951 174.600 -0.023 0.000 1.175 107 S CA 0.038 58.219 58.200 -0.032 0.000 1.372 107 S CB 0.172 63.366 63.200 -0.009 0.000 1.337 107 S HN 0.259 nan 8.310 nan 0.000 0.572 108 E N 2.857 123.039 120.200 -0.030 0.000 3.836 108 E HA -0.086 4.264 4.350 0.000 0.000 0.275 108 E C -0.503 176.092 176.600 -0.009 0.000 1.204 108 E CA 0.382 56.770 56.400 -0.020 0.000 1.232 108 E CB -1.069 28.618 29.700 -0.022 0.000 1.048 108 E HN 0.920 nan 8.360 nan 0.000 0.431 109 S N 0.227 115.925 115.700 -0.003 0.000 2.810 109 S HA -0.023 4.447 4.470 0.000 0.000 0.155 109 S C -0.449 174.156 174.600 0.008 0.000 0.649 109 S CA -0.419 57.782 58.200 0.002 0.000 0.817 109 S CB -0.172 63.029 63.200 0.001 0.000 1.488 109 S HN 0.159 nan 8.310 nan 0.000 0.504 110 T N 2.029 116.587 114.554 0.007 0.000 1.586 110 T HA -0.134 4.216 4.350 0.000 0.000 0.639 110 T C 0.173 174.886 174.700 0.021 0.000 0.947 110 T CA 1.474 63.579 62.100 0.009 0.000 3.397 110 T CB -1.083 67.789 68.868 0.007 0.000 1.950 110 T HN 1.054 nan 8.240 nan 0.000 0.385 111 T N 5.598 120.166 114.554 0.024 0.000 2.795 111 T HA 0.454 4.804 4.350 0.000 0.000 0.282 111 T C 0.506 175.224 174.700 0.030 0.000 0.980 111 T CA -0.933 61.193 62.100 0.043 0.000 1.012 111 T CB 1.072 69.969 68.868 0.048 0.000 0.936 111 T HN 0.582 nan 8.240 nan 0.000 0.457 112 N N 0.962 119.698 118.700 0.061 0.000 2.466 112 N HA 0.530 5.270 4.740 0.000 0.000 0.294 112 N C -1.013 174.457 175.510 -0.065 0.000 1.129 112 N CA -0.909 52.102 53.050 -0.066 0.000 0.931 112 N CB 1.681 40.055 38.487 -0.188 0.000 1.193 112 N HN 0.254 nan 8.380 nan 0.000 0.500 113 V N 2.739 122.515 119.914 -0.231 0.000 2.257 113 V HA 0.242 4.362 4.120 0.000 0.000 0.269 113 V C -1.004 174.965 176.094 -0.208 0.000 1.040 113 V CA -0.638 61.595 62.300 -0.112 0.000 0.813 113 V CB -1.103 30.675 31.823 -0.074 0.000 1.065 113 V HN 0.536 nan 8.190 nan 0.000 0.457 114 Y N 1.678 121.983 120.300 0.008 0.000 2.335 114 Y HA 0.260 4.810 4.550 0.000 0.000 0.323 114 Y C 1.905 177.810 175.900 0.007 0.000 1.224 114 Y CA -0.306 57.797 58.100 0.006 0.000 1.241 114 Y CB 1.277 39.741 38.460 0.007 0.000 1.235 114 Y HN 0.614 nan 8.280 nan 0.000 0.492 115 S N 0.721 116.510 115.700 0.149 0.000 2.465 115 S HA -0.270 4.200 4.470 0.000 0.000 0.241 115 S C 1.631 176.290 174.600 0.097 0.000 1.000 115 S CA 1.426 59.679 58.200 0.088 0.000 0.964 115 S CB -0.542 62.694 63.200 0.060 0.000 0.763 115 S HN 0.834 nan 8.310 nan 0.000 0.512 116 K N 1.469 121.946 120.400 0.128 0.000 2.147 116 K HA -0.113 4.207 4.320 0.000 0.000 0.205 116 K C 0.666 177.315 176.600 0.081 0.000 1.049 116 K CA 1.585 57.924 56.287 0.087 0.000 0.936 116 K CB -0.475 32.056 32.500 0.052 0.000 0.722 116 K HN 0.246 nan 8.250 nan 0.000 0.446 117 D N 1.463 121.924 120.400 0.101 0.000 2.368 117 D HA 0.018 4.658 4.640 0.000 0.000 0.250 117 D C 0.059 176.396 176.300 0.060 0.000 1.142 117 D CA 0.540 54.589 54.000 0.082 0.000 0.925 117 D CB -0.079 40.781 40.800 0.100 0.000 0.896 117 D HN 0.298 nan 8.370 nan 0.000 0.525 118 L N 0.852 122.109 121.223 0.056 0.000 2.289 118 L HA 0.272 4.612 4.340 0.000 0.000 0.285 118 L C 0.479 177.371 176.870 0.038 0.000 1.049 118 L CA -0.682 54.183 54.840 0.040 0.000 0.804 118 L CB 1.818 43.896 42.059 0.032 0.000 1.195 118 L HN -0.299 nan 8.230 nan 0.000 0.428 119 V N 3.874 123.804 119.914 0.025 0.000 3.262 119 V HA 0.303 4.423 4.120 0.000 0.000 0.313 119 V C 0.163 176.254 176.094 -0.004 0.000 1.070 119 V CA -0.324 61.988 62.300 0.021 0.000 1.049 119 V CB 2.031 33.865 31.823 0.019 0.000 1.157 119 V HN 0.555 nan 8.190 nan 0.000 0.454 120 I N 0.516 121.077 120.570 -0.015 0.000 2.956 120 I HA 0.205 4.375 4.170 0.000 0.000 0.311 120 I C 0.831 176.926 176.117 -0.036 0.000 1.436 120 I CA 0.093 61.361 61.300 -0.053 0.000 0.872 120 I CB 0.839 38.773 38.000 -0.110 0.000 2.099 120 I HN 0.335 nan 8.210 nan 0.000 0.624 121 V N -0.030 119.869 119.914 -0.024 0.000 2.511 121 V HA -0.252 3.868 4.120 0.000 0.000 0.257 121 V C 1.476 177.554 176.094 -0.028 0.000 1.088 121 V CA 1.708 63.997 62.300 -0.018 0.000 1.098 121 V CB -1.279 30.537 31.823 -0.012 0.000 0.674 121 V HN 0.771 nan 8.190 nan 0.000 0.470 122 S N 0.058 115.730 115.700 -0.046 0.000 2.693 122 S HA 0.340 4.810 4.470 0.000 0.000 0.276 122 S C -0.183 174.391 174.600 -0.042 0.000 1.192 122 S CA -0.644 57.525 58.200 -0.053 0.000 0.994 122 S CB 0.918 64.067 63.200 -0.086 0.000 1.012 122 S HN 0.355 nan 8.310 nan 0.000 0.550 123 N N 0.379 119.058 118.700 -0.035 0.000 2.399 123 N HA 0.181 4.921 4.740 0.000 0.000 0.259 123 N C 0.655 176.150 175.510 -0.026 0.000 1.160 123 N CA -0.179 52.858 53.050 -0.022 0.000 0.946 123 N CB -0.229 38.249 38.487 -0.015 0.000 1.156 123 N HN 0.648 nan 8.380 nan 0.000 0.489 124 L N 2.995 124.205 121.223 -0.022 0.000 2.450 124 L HA -0.078 4.263 4.340 0.000 0.000 0.224 124 L C 0.749 177.614 176.870 -0.008 0.000 1.149 124 L CA 0.235 55.062 54.840 -0.021 0.000 0.816 124 L CB -0.280 41.774 42.059 -0.009 0.000 0.932 124 L HN 0.710 nan 8.230 nan 0.000 0.449 125 M N -0.367 119.230 119.600 -0.004 0.000 2.762 125 M HA -0.195 4.285 4.480 0.000 0.000 0.190 125 M C 0.958 177.261 176.300 0.005 0.000 0.586 125 M CA 1.104 56.404 55.300 -0.001 0.000 0.620 125 M CB -2.671 29.927 32.600 -0.005 0.000 2.269 125 M HN 0.507 nan 8.290 nan 0.000 0.563 126 G N 1.834 110.641 108.800 0.012 0.000 2.351 126 G HA2 -0.244 3.716 3.960 0.000 0.000 0.297 126 G HA3 -0.244 3.716 3.960 0.000 0.000 0.297 126 G C 0.025 174.936 174.900 0.018 0.000 1.054 126 G CA 0.590 45.701 45.100 0.018 0.000 1.123 126 G HN 0.961 nan 8.290 nan 0.000 0.512 127 R N -1.046 119.468 120.500 0.024 0.000 2.535 127 R HA 0.463 4.803 4.340 0.000 0.000 0.274 127 R C -0.608 175.716 176.300 0.040 0.000 1.090 127 R CA -1.294 54.819 56.100 0.022 0.000 0.930 127 R CB 0.824 31.129 30.300 0.007 0.000 1.223 127 R HN 0.018 nan 8.270 nan 0.000 0.441 128 N N 2.907 121.635 118.700 0.047 0.000 2.418 128 N HA 0.158 4.898 4.740 0.000 0.000 0.277 128 N C -0.620 174.930 175.510 0.067 0.000 1.317 128 N CA 0.626 53.721 53.050 0.074 0.000 0.922 128 N CB 0.055 38.574 38.487 0.052 0.000 1.194 128 N HN 0.687 nan 8.380 nan 0.000 0.485 129 I N 0.161 120.785 120.570 0.091 0.000 2.608 129 I HA 0.257 4.427 4.170 0.000 0.000 0.303 129 I C 0.361 176.449 176.117 -0.049 0.000 1.865 129 I CA -0.076 61.245 61.300 0.035 0.000 0.936 129 I CB 0.788 38.790 38.000 0.004 0.000 1.476 129 I HN 0.528 nan 8.210 nan 0.000 0.610 130 G N 3.377 112.140 108.800 -0.062 0.000 2.198 130 G HA2 -0.201 3.759 3.960 0.000 0.000 0.260 130 G HA3 -0.201 3.759 3.960 0.000 0.000 0.260 130 G C -0.327 174.408 174.900 -0.276 0.000 1.025 130 G CA 0.362 45.371 45.100 -0.152 0.000 0.769 130 G HN 0.774 nan 8.290 nan 0.000 0.507 131 H N -0.432 118.647 119.070 0.015 0.000 2.481 131 H HA 0.322 4.879 4.556 0.000 0.000 0.333 131 H C -2.337 172.999 175.328 0.013 0.000 1.066 131 H CA -2.161 53.894 56.048 0.013 0.000 1.209 131 H CB 1.945 31.713 29.762 0.010 0.000 1.445 131 H HN -0.058 nan 8.280 nan 0.000 0.488 132 P HA -0.052 nan 4.420 nan 0.000 0.219 132 P C 0.392 177.736 177.300 0.075 0.000 1.501 132 P CA 0.174 63.324 63.100 0.083 0.000 1.124 132 P CB -0.703 31.046 31.700 0.081 0.000 1.848 133 I N 2.539 123.150 120.570 0.067 0.000 3.353 133 I HA -0.185 3.985 4.170 0.000 0.000 0.323 133 I C 0.784 176.923 176.117 0.037 0.000 1.254 133 I CA 1.283 62.612 61.300 0.049 0.000 1.395 133 I CB -0.320 37.703 38.000 0.039 0.000 1.387 133 I HN 0.220 nan 8.210 nan 0.000 0.504 134 I N 7.716 128.304 120.570 0.031 0.000 2.378 134 I HA 0.171 4.341 4.170 0.000 0.000 0.291 134 I C 0.713 176.839 176.117 0.015 0.000 0.992 134 I CA -0.218 61.097 61.300 0.024 0.000 1.154 134 I CB 1.644 39.655 38.000 0.019 0.000 1.315 134 I HN 0.598 nan 8.210 nan 0.000 0.448 135 Q N 2.789 122.599 119.800 0.017 0.000 2.140 135 Q HA 0.076 4.416 4.340 0.000 0.000 0.227 135 Q C 0.077 176.084 176.000 0.011 0.000 0.798 135 Q CA -0.267 55.543 55.803 0.012 0.000 0.987 135 Q CB 1.041 29.788 28.738 0.015 0.000 1.161 135 Q HN 0.646 nan 8.270 nan 0.000 0.480 136 D N 1.728 122.137 120.400 0.014 0.000 2.472 136 D HA -0.092 4.548 4.640 0.000 0.000 0.237 136 D C 0.757 177.057 176.300 -0.001 0.000 1.141 136 D CA 0.566 54.574 54.000 0.013 0.000 0.875 136 D CB 1.168 41.981 40.800 0.022 0.000 1.192 136 D HN -0.007 nan 8.370 nan 0.000 0.450 137 K N 2.722 123.122 120.400 -0.001 0.000 2.032 137 K HA -0.228 4.092 4.320 0.000 0.000 0.209 137 K C 1.473 178.061 176.600 -0.021 0.000 1.048 137 K CA 1.474 57.756 56.287 -0.007 0.000 0.927 137 K CB 0.106 32.604 32.500 -0.003 0.000 0.712 137 K HN 0.385 nan 8.250 nan 0.000 0.441 138 E N -1.045 119.135 120.200 -0.033 0.000 2.015 138 E HA -0.024 4.326 4.350 0.000 0.000 0.191 138 E C 0.892 177.451 176.600 -0.068 0.000 0.991 138 E CA 1.484 57.850 56.400 -0.056 0.000 0.802 138 E CB 0.068 29.718 29.700 -0.083 0.000 0.759 138 E HN 0.582 nan 8.360 nan 0.000 0.447 139 G N 0.050 108.802 108.800 -0.080 0.000 2.370 139 G HA2 -0.075 3.885 3.960 0.000 0.000 0.225 139 G HA3 -0.075 3.885 3.960 0.000 0.000 0.225 139 G C -0.530 174.308 174.900 -0.103 0.000 1.109 139 G CA -0.132 44.923 45.100 -0.074 0.000 0.871 139 G HN 0.182 nan 8.290 nan 0.000 0.498 140 N N 0.177 118.810 118.700 -0.111 0.000 2.527 140 N HA 0.210 4.950 4.740 0.000 0.000 0.279 140 N C 0.825 176.395 175.510 0.101 0.000 1.571 140 N CA 0.028 53.014 53.050 -0.108 0.000 0.858 140 N CB 0.483 38.618 38.487 -0.587 0.000 1.422 140 N HN 0.718 nan 8.380 nan 0.000 0.491 141 G N 0.662 109.507 108.800 0.075 0.000 2.241 141 G HA2 0.184 4.144 3.960 0.000 0.000 0.235 141 G HA3 0.184 4.144 3.960 0.000 0.000 0.235 141 G C 0.563 175.542 174.900 0.132 0.000 1.127 141 G CA 0.435 45.594 45.100 0.098 0.000 0.867 141 G HN 0.439 nan 8.290 nan 0.000 0.473 142 V N 2.123 122.102 119.914 0.108 0.000 3.964 142 V HA -0.193 3.927 4.120 0.000 0.000 0.444 142 V C 0.395 176.511 176.094 0.037 0.000 0.680 142 V CA 0.558 62.894 62.300 0.060 0.000 1.854 142 V CB -1.081 30.757 31.823 0.025 0.000 2.264 142 V HN 1.248 nan 8.190 nan 0.000 0.491 143 L N 6.207 127.412 121.223 -0.030 0.000 2.565 143 L HA 0.295 4.635 4.340 0.000 0.000 0.275 143 L C 1.136 177.896 176.870 -0.182 0.000 1.137 143 L CA 0.736 55.420 54.840 -0.260 0.000 0.915 143 L CB 0.304 42.198 42.059 -0.274 0.000 1.232 143 L HN 0.525 nan 8.230 nan 0.000 0.473 144 I N 3.931 124.393 120.570 -0.179 0.000 2.110 144 I HA -0.144 4.026 4.170 0.000 0.000 0.236 144 I C 1.009 177.057 176.117 -0.116 0.000 1.068 144 I CA 1.644 62.882 61.300 -0.103 0.000 1.333 144 I CB -0.107 37.851 38.000 -0.071 0.000 1.054 144 I HN 0.875 nan 8.210 nan 0.000 0.402 145 C N -1.124 118.078 119.300 -0.163 0.000 3.231 145 C HA 0.412 4.872 4.460 0.000 0.000 0.343 145 C C -1.349 173.547 174.990 -0.157 0.000 1.349 145 C CA -1.386 57.543 59.018 -0.149 0.000 1.209 145 C CB 1.175 28.838 27.740 -0.129 0.000 1.475 145 C HN 0.217 nan 8.230 nan 0.000 0.460 146 K N 1.494 121.818 120.400 -0.127 0.000 2.166 146 K HA 0.923 5.243 4.320 0.000 0.000 0.245 146 K C -0.804 175.756 176.600 -0.066 0.000 0.967 146 K CA -0.536 55.695 56.287 -0.094 0.000 0.863 146 K CB 1.661 34.114 32.500 -0.077 0.000 1.107 146 K HN 0.878 nan 8.250 nan 0.000 0.436 147 L N -2.277 118.925 121.223 -0.035 0.000 2.518 147 L HA 0.568 4.909 4.340 0.000 0.000 0.257 147 L C -0.110 176.762 176.870 0.004 0.000 0.980 147 L CA -1.301 53.530 54.840 -0.016 0.000 0.837 147 L CB 1.894 43.952 42.059 -0.002 0.000 1.410 147 L HN 0.554 nan 8.230 nan 0.000 0.410 148 R N 1.020 121.525 120.500 0.008 0.000 1.006 148 R HA 0.193 4.533 4.340 0.000 0.000 0.064 148 R C 1.364 177.683 176.300 0.031 0.000 0.561 148 R CA 0.372 56.481 56.100 0.015 0.000 2.109 148 R CB 0.106 30.411 30.300 0.008 0.000 0.629 148 R HN 0.895 nan 8.270 nan 0.000 0.779 149 K N -0.704 119.714 120.400 0.030 0.000 1.975 149 K HA -0.103 4.217 4.320 0.000 0.000 0.224 149 K C 1.367 178.012 176.600 0.076 0.000 1.038 149 K CA 2.018 58.325 56.287 0.033 0.000 1.009 149 K CB -0.741 31.774 32.500 0.025 0.000 0.750 149 K HN 0.600 nan 8.250 nan 0.000 0.445 150 G N 1.141 110.009 108.800 0.113 0.000 3.605 150 G HA2 0.093 4.053 3.960 0.000 0.000 0.277 150 G HA3 0.093 4.053 3.960 0.000 0.000 0.277 150 G C -0.576 174.459 174.900 0.226 0.000 1.093 150 G CA -0.338 44.907 45.100 0.243 0.000 0.821 150 G HN 0.397 nan 8.290 nan 0.000 0.532 151 Q N 0.822 120.705 119.800 0.140 0.000 2.293 151 Q HA 0.266 4.606 4.340 0.000 0.000 0.263 151 Q C -0.144 175.887 176.000 0.050 0.000 1.002 151 Q CA 0.207 56.047 55.803 0.062 0.000 0.910 151 Q CB 1.689 30.446 28.738 0.030 0.000 1.185 151 Q HN 0.428 nan 8.270 nan 0.000 0.401 152 E N 1.746 121.903 120.200 -0.071 0.000 2.700 152 E HA 0.603 4.953 4.350 0.000 0.000 0.253 152 E C -1.374 175.173 176.600 -0.088 0.000 1.175 152 E CA -0.896 55.406 56.400 -0.163 0.000 1.010 152 E CB 0.937 30.410 29.700 -0.378 0.000 1.284 152 E HN 0.279 nan 8.360 nan 0.000 0.557 153 L N 1.353 122.521 121.223 -0.090 0.000 3.688 153 L HA 0.280 4.620 4.340 0.000 0.000 0.258 153 L C -2.065 174.780 176.870 -0.043 0.000 0.993 153 L CA 0.033 54.841 54.840 -0.053 0.000 1.283 153 L CB 0.835 42.875 42.059 -0.031 0.000 1.960 153 L HN 0.406 nan 8.230 nan 0.000 0.652 154 K N 5.583 125.957 120.400 -0.042 0.000 2.358 154 K HA 0.790 5.110 4.320 0.000 0.000 0.260 154 K C -0.860 175.733 176.600 -0.012 0.000 0.956 154 K CA -0.624 55.646 56.287 -0.027 0.000 0.834 154 K CB 2.104 34.582 32.500 -0.037 0.000 1.102 154 K HN 0.563 nan 8.250 nan 0.000 0.431 155 L N 0.448 121.670 121.223 -0.001 0.000 2.670 155 L HA 0.641 4.981 4.340 0.000 0.000 0.251 155 L C -0.284 176.594 176.870 0.013 0.000 1.548 155 L CA -0.906 53.938 54.840 0.007 0.000 1.643 155 L CB 1.863 43.929 42.059 0.011 0.000 2.174 155 L HN 0.529 nan 8.230 nan 0.000 0.585 156 T N 0.119 114.685 114.554 0.020 0.000 4.080 156 T HA 0.115 4.465 4.350 0.000 0.000 0.327 156 T C -1.171 173.552 174.700 0.037 0.000 0.747 156 T CA -0.637 61.479 62.100 0.027 0.000 0.940 156 T CB 0.139 69.027 68.868 0.033 0.000 1.255 156 T HN 0.469 nan 8.240 nan 0.000 0.453 157 C N 2.979 122.298 119.300 0.031 0.000 2.365 157 C HA 0.919 5.379 4.460 0.000 0.000 0.349 157 C C 0.317 175.334 174.990 0.046 0.000 1.191 157 C CA -0.665 58.376 59.018 0.038 0.000 2.114 157 C CB 0.929 28.683 27.740 0.023 0.000 2.367 157 C HN 0.737 nan 8.230 nan 0.000 0.530 158 V N 1.794 121.751 119.914 0.071 0.000 2.525 158 V HA 0.749 4.869 4.120 0.000 0.000 0.299 158 V C 0.160 176.310 176.094 0.093 0.000 1.034 158 V CA -0.338 62.015 62.300 0.088 0.000 0.863 158 V CB 1.104 33.043 31.823 0.194 0.000 0.999 158 V HN 1.102 nan 8.190 nan 0.000 0.423 159 A N 4.797 127.661 122.820 0.074 0.000 2.294 159 A HA 0.978 5.298 4.320 0.000 0.000 0.330 159 A C -0.276 177.396 177.584 0.148 0.000 1.133 159 A CA -0.657 51.446 52.037 0.110 0.000 0.836 159 A CB 1.384 20.428 19.000 0.074 0.000 1.190 159 A HN 0.860 nan 8.150 nan 0.000 0.492 160 K N 0.230 120.775 120.400 0.242 0.000 2.522 160 K HA 0.340 4.660 4.320 0.000 0.000 0.275 160 K C 0.105 176.849 176.600 0.241 0.000 1.006 160 K CA -0.955 55.465 56.287 0.221 0.000 0.890 160 K CB 2.078 34.722 32.500 0.240 0.000 1.475 160 K HN 0.625 nan 8.250 nan 0.000 0.441 161 K N 0.652 121.096 120.400 0.073 0.000 1.986 161 K HA 0.024 4.344 4.320 0.000 0.000 0.216 161 K C 0.474 176.829 176.600 -0.409 0.000 1.012 161 K CA 1.780 58.021 56.287 -0.076 0.000 1.025 161 K CB -0.543 31.799 32.500 -0.263 0.000 0.975 161 K HN 0.881 nan 8.250 nan 0.000 0.453 162 G N 0.560 109.105 108.800 -0.425 0.000 2.846 162 G HA2 -0.199 3.761 3.960 0.000 0.000 0.660 162 G HA3 -0.199 3.761 3.960 0.000 0.000 0.660 162 G C -0.337 173.872 174.900 -1.151 0.000 1.464 162 G CA -0.049 44.285 45.100 -1.276 0.000 0.891 162 G HN 0.612 nan 8.290 nan 0.000 0.552 163 I N -2.903 117.254 120.570 -0.688 0.000 3.264 163 I HA 0.805 4.975 4.170 0.000 0.000 0.315 163 I C 1.260 177.532 176.117 0.259 0.000 1.154 163 I CA -0.739 60.507 61.300 -0.090 0.000 0.962 163 I CB 1.183 39.151 38.000 -0.054 0.000 1.265 163 I HN 1.353 nan 8.210 nan 0.000 0.463 164 A N 1.282 124.250 122.820 0.247 0.000 2.019 164 A HA -0.095 4.225 4.320 0.000 0.000 0.219 164 A C 2.083 179.783 177.584 0.192 0.000 1.164 164 A CA 1.442 53.622 52.037 0.239 0.000 0.644 164 A CB -0.627 18.460 19.000 0.145 0.000 0.805 164 A HN 0.809 nan 8.150 nan 0.000 0.449 165 K N -0.513 119.961 120.400 0.123 0.000 1.973 165 K HA -0.148 4.172 4.320 0.000 0.000 0.212 165 K C 2.006 178.683 176.600 0.129 0.000 1.047 165 K CA 1.363 57.700 56.287 0.083 0.000 0.937 165 K CB -0.279 32.235 32.500 0.023 0.000 0.721 165 K HN 0.465 nan 8.250 nan 0.000 0.440 166 E N -0.012 120.273 120.200 0.141 0.000 2.147 166 E HA -0.168 4.182 4.350 0.000 0.000 0.199 166 E C 0.252 177.089 176.600 0.394 0.000 1.005 166 E CA 1.339 57.864 56.400 0.207 0.000 0.810 166 E CB 0.083 29.867 29.700 0.140 0.000 0.736 166 E HN 0.354 nan 8.360 nan 0.000 0.460 167 H N -3.967 115.338 119.070 0.392 0.000 3.081 167 H HA 0.276 4.832 4.556 0.000 0.000 0.322 167 H C 0.034 175.478 175.328 0.193 0.000 1.266 167 H CA 0.094 56.291 56.048 0.249 0.000 1.279 167 H CB 1.246 31.087 29.762 0.131 0.000 1.954 167 H HN -0.059 nan 8.280 nan 0.000 0.530 168 A N 3.269 126.243 122.820 0.257 0.000 1.972 168 A HA -0.169 4.151 4.320 0.000 0.000 0.219 168 A C 1.892 179.311 177.584 -0.275 0.000 1.169 168 A CA 1.556 53.595 52.037 0.003 0.000 0.635 168 A CB -0.581 18.442 19.000 0.039 0.000 0.810 168 A HN 0.719 nan 8.150 nan 0.000 0.446 169 K N -1.737 118.158 120.400 -0.841 0.000 2.589 169 K HA -0.163 4.157 4.320 0.000 0.000 0.195 169 K C 1.264 177.479 176.600 -0.642 0.000 1.040 169 K CA 1.017 56.825 56.287 -0.799 0.000 0.950 169 K CB -0.150 31.699 32.500 -1.085 0.000 0.781 169 K HN 0.675 nan 8.250 nan 0.000 0.486 170 W N 1.629 122.865 121.300 -0.107 0.000 3.008 170 W HA 0.262 4.922 4.660 0.000 0.000 0.273 170 W C 0.746 177.257 176.519 -0.014 0.000 1.012 170 W CA 0.717 58.045 57.345 -0.028 0.000 1.885 170 W CB -1.090 28.383 29.460 0.022 0.000 1.150 170 W HN 0.173 nan 8.180 nan 0.000 0.564 171 G N 3.546 112.491 108.800 0.242 0.000 2.268 171 G HA2 -0.105 3.855 3.960 0.000 0.000 0.257 171 G HA3 -0.105 3.855 3.960 0.000 0.000 0.257 171 G C -1.328 173.626 174.900 0.089 0.000 0.827 171 G CA -0.325 44.858 45.100 0.138 0.000 0.960 171 G HN 0.093 nan 8.290 nan 0.000 0.353 172 P HA 0.119 nan 4.420 nan 0.000 0.255 172 P C 1.519 178.848 177.300 0.048 0.000 1.248 172 P CA 0.717 63.854 63.100 0.061 0.000 0.807 172 P CB 0.547 32.288 31.700 0.069 0.000 1.150 173 A N 2.197 125.046 122.820 0.048 0.000 1.836 173 A HA 0.307 4.627 4.320 0.000 0.000 0.212 173 A C 1.199 178.802 177.584 0.032 0.000 1.243 173 A CA 1.717 53.779 52.037 0.042 0.000 0.620 173 A CB -1.591 17.433 19.000 0.040 0.000 0.889 173 A HN 0.359 nan 8.150 nan 0.000 0.463 174 A N -2.633 120.201 122.820 0.024 0.000 2.331 174 A HA 0.483 4.803 4.320 0.000 0.000 0.274 174 A C 0.781 178.376 177.584 0.018 0.000 1.395 174 A CA 0.738 52.785 52.037 0.016 0.000 0.721 174 A CB -2.097 16.910 19.000 0.011 0.000 1.160 174 A HN 2.763 nan 8.150 nan 0.000 0.345 175 A N -0.270 122.560 122.820 0.016 0.000 2.435 175 A HA 0.254 4.574 4.320 0.000 0.000 0.686 175 A C -0.349 177.249 177.584 0.024 0.000 0.138 175 A CA 0.678 52.725 52.037 0.017 0.000 0.024 175 A CB -1.304 17.706 19.000 0.016 0.000 3.974 175 A HN 2.148 nan 8.150 nan 0.000 0.548 176 I N 1.719 122.305 120.570 0.027 0.000 2.627 176 I HA 0.273 4.443 4.170 0.000 0.000 0.288 176 I C 0.185 176.342 176.117 0.066 0.000 1.202 176 I CA -0.439 60.886 61.300 0.041 0.000 1.050 176 I CB 2.053 40.081 38.000 0.047 0.000 1.264 176 I HN 0.831 nan 8.210 nan 0.000 0.429 177 E N 4.780 125.017 120.200 0.060 0.000 2.366 177 E HA 0.474 4.825 4.350 0.000 0.000 0.266 177 E C -1.534 175.183 176.600 0.194 0.000 1.051 177 E CA -0.036 56.417 56.400 0.089 0.000 0.884 177 E CB 1.616 31.331 29.700 0.025 0.000 1.006 177 E HN 0.336 nan 8.360 nan 0.000 0.417 178 F N 2.035 121.998 119.950 0.022 0.000 2.623 178 F HA 0.264 4.791 4.527 0.000 0.000 0.323 178 F C -0.917 174.967 175.800 0.140 0.000 1.158 178 F CA -0.309 57.732 58.000 0.068 0.000 1.030 178 F CB 1.450 40.478 39.000 0.048 0.000 1.280 178 F HN 0.455 nan 8.300 nan 0.000 0.474 179 E N 4.475 124.709 120.200 0.056 0.000 2.430 179 E HA 0.557 4.907 4.350 0.000 0.000 0.279 179 E C -2.110 174.627 176.600 0.228 0.000 1.003 179 E CA -0.790 55.725 56.400 0.190 0.000 0.801 179 E CB 2.932 32.714 29.700 0.136 0.000 1.313 179 E HN 0.584 nan 8.360 nan 0.000 0.459 180 Y N 0.389 120.710 120.300 0.035 0.000 2.409 180 Y HA 0.356 4.906 4.550 0.000 0.000 0.321 180 Y C -1.027 174.864 175.900 -0.014 0.000 1.209 180 Y CA -0.601 57.450 58.100 -0.081 0.000 1.086 180 Y CB 0.980 39.376 38.460 -0.107 0.000 1.320 180 Y HN 0.639 nan 8.280 nan 0.000 0.440 181 D N 3.980 124.374 120.400 -0.009 0.000 2.718 181 D HA -0.147 4.493 4.640 0.000 0.000 0.242 181 D C -1.591 174.658 176.300 -0.085 0.000 1.123 181 D CA 0.929 54.904 54.000 -0.042 0.000 0.690 181 D CB 0.052 40.764 40.800 -0.146 0.000 1.059 181 D HN 0.493 nan 8.370 nan 0.000 0.429 182 P HA -0.201 nan 4.420 nan 0.000 0.218 182 P C 0.391 177.493 177.300 -0.329 0.000 1.152 182 P CA 1.446 64.376 63.100 -0.283 0.000 0.857 182 P CB -0.177 31.254 31.700 -0.448 0.000 0.787 183 W N 1.179 122.487 121.300 0.013 0.000 2.357 183 W HA 0.249 4.909 4.660 0.000 0.000 0.317 183 W C 0.778 177.316 176.519 0.031 0.000 1.101 183 W CA -0.939 56.420 57.345 0.024 0.000 1.380 183 W CB -0.316 29.155 29.460 0.017 0.000 1.266 183 W HN -0.161 nan 8.180 nan 0.000 0.419 184 N N 4.031 122.888 118.700 0.261 0.000 2.383 184 N HA -0.070 4.671 4.740 0.000 0.000 0.295 184 N C 0.705 176.332 175.510 0.195 0.000 1.281 184 N CA 0.611 53.774 53.050 0.188 0.000 1.048 184 N CB 0.329 38.993 38.487 0.295 0.000 1.455 184 N HN 0.495 nan 8.380 nan 0.000 0.488 185 K N 1.534 122.024 120.400 0.151 0.000 2.244 185 K HA 0.078 4.398 4.320 0.000 0.000 0.200 185 K C 1.119 177.846 176.600 0.212 0.000 1.052 185 K CA 0.394 56.786 56.287 0.174 0.000 0.980 185 K CB 0.374 32.941 32.500 0.112 0.000 0.838 185 K HN 0.200 nan 8.250 nan 0.000 0.481 186 L N 1.500 122.759 121.223 0.060 0.000 2.478 186 L HA 0.038 4.378 4.340 0.000 0.000 0.223 186 L C 0.220 177.165 176.870 0.124 0.000 1.140 186 L CA 1.074 55.910 54.840 -0.008 0.000 0.842 186 L CB -0.581 41.203 42.059 -0.458 0.000 0.953 186 L HN 0.098 nan 8.230 nan 0.000 0.452 187 K N -0.247 120.224 120.400 0.119 0.000 3.077 187 K HA -0.267 4.053 4.320 0.000 0.000 0.264 187 K C 0.233 176.934 176.600 0.168 0.000 1.008 187 K CA 0.525 56.878 56.287 0.110 0.000 0.740 187 K CB -2.032 30.482 32.500 0.024 0.000 1.273 187 K HN 0.565 nan 8.250 nan 0.000 0.477 188 H N -0.434 118.656 119.070 0.034 0.000 2.607 188 H HA 0.060 4.616 4.556 0.000 0.000 0.288 188 H C 0.135 175.426 175.328 -0.060 0.000 1.058 188 H CA 0.010 56.072 56.048 0.022 0.000 1.178 188 H CB 0.525 30.322 29.762 0.058 0.000 1.340 188 H HN 0.174 nan 8.280 nan 0.000 0.591 189 T N -0.320 114.234 114.554 0.001 0.000 2.830 189 T HA 0.049 4.399 4.350 0.000 0.000 0.322 189 T C -1.376 173.237 174.700 -0.145 0.000 1.501 189 T CA -0.907 61.102 62.100 -0.151 0.000 1.036 189 T CB 2.771 71.398 68.868 -0.401 0.000 1.379 189 T HN 0.080 nan 8.240 nan 0.000 0.493 190 D N 1.300 121.619 120.400 -0.135 0.000 2.440 190 D HA 0.297 4.937 4.640 0.000 0.000 0.252 190 D C -0.850 175.465 176.300 0.025 0.000 1.180 190 D CA -0.320 53.669 54.000 -0.018 0.000 0.894 190 D CB 0.588 41.396 40.800 0.013 0.000 1.111 190 D HN 0.411 nan 8.370 nan 0.000 0.544 191 Y N 1.248 121.631 120.300 0.140 0.000 2.712 191 Y HA -0.010 4.540 4.550 0.000 0.000 0.333 191 Y C 0.770 176.892 175.900 0.371 0.000 1.225 191 Y CA -0.120 58.156 58.100 0.293 0.000 1.499 191 Y CB 0.556 39.224 38.460 0.348 0.000 1.288 191 Y HN 0.395 nan 8.280 nan 0.000 0.575 192 W N 6.024 127.637 121.300 0.520 0.000 2.215 192 W HA 0.437 5.097 4.660 0.000 0.000 0.342 192 W C -1.186 175.519 176.519 0.310 0.000 1.237 192 W CA -0.316 57.174 57.345 0.242 0.000 1.283 192 W CB 0.576 30.183 29.460 0.245 0.000 1.131 192 W HN 0.437 nan 8.180 nan 0.000 0.606 193 Y N 0.882 121.028 120.300 -0.256 0.000 2.765 193 Y HA 0.290 4.840 4.550 0.000 0.000 0.350 193 Y C -0.294 175.274 175.900 -0.554 0.000 1.196 193 Y CA -1.829 56.142 58.100 -0.214 0.000 1.119 193 Y CB 0.488 38.941 38.460 -0.012 0.000 1.368 193 Y HN 0.478 nan 8.280 nan 0.000 0.463 194 E N 0.218 120.471 120.200 0.089 0.000 2.244 194 E HA 0.135 4.485 4.350 0.000 0.000 0.196 194 E C 0.442 177.097 176.600 0.090 0.000 0.939 194 E CA 1.287 57.687 56.400 0.000 0.000 0.884 194 E CB 0.426 30.118 29.700 -0.014 0.000 0.850 194 E HN 0.779 nan 8.360 nan 0.000 0.481 195 Q N -0.890 118.881 119.800 -0.049 0.000 2.477 195 Q HA 0.185 4.525 4.340 0.000 0.000 0.197 195 Q C -0.450 175.236 176.000 -0.524 0.000 0.706 195 Q CA 0.131 55.798 55.803 -0.227 0.000 0.900 195 Q CB 0.993 29.659 28.738 -0.121 0.000 1.285 195 Q HN -0.096 nan 8.270 nan 0.000 0.504 196 D N 0.315 120.505 120.400 -0.349 0.000 2.481 196 D HA 0.183 4.823 4.640 0.000 0.000 0.246 196 D C 0.458 176.650 176.300 -0.180 0.000 1.109 196 D CA 0.130 53.935 54.000 -0.325 0.000 0.845 196 D CB 1.665 42.369 40.800 -0.160 0.000 1.160 196 D HN 0.217 nan 8.370 nan 0.000 0.534 197 S N 3.351 118.958 115.700 -0.156 0.000 2.344 197 S HA -0.193 4.277 4.470 0.000 0.000 0.217 197 S C 2.175 176.830 174.600 0.091 0.000 1.033 197 S CA 1.115 59.417 58.200 0.169 0.000 1.017 197 S CB -0.520 62.853 63.200 0.288 0.000 0.941 197 S HN 0.506 nan 8.310 nan 0.000 0.430 198 A N 2.471 125.287 122.820 -0.007 0.000 1.940 198 A HA -0.230 4.090 4.320 0.000 0.000 0.221 198 A C 2.279 179.888 177.584 0.042 0.000 1.190 198 A CA 2.172 54.209 52.037 -0.000 0.000 0.647 198 A CB -0.775 18.229 19.000 0.006 0.000 0.821 198 A HN 0.681 nan 8.150 nan 0.000 0.457 199 K N -1.005 119.407 120.400 0.019 0.000 2.116 199 K HA -0.046 4.274 4.320 0.000 0.000 0.203 199 K C 1.877 178.494 176.600 0.028 0.000 1.052 199 K CA 1.322 57.621 56.287 0.020 0.000 0.952 199 K CB -0.082 32.413 32.500 -0.007 0.000 0.729 199 K HN 0.609 nan 8.250 nan 0.000 0.446 200 E N -0.620 119.592 120.200 0.019 0.000 2.285 200 E HA -0.074 4.277 4.350 0.000 0.000 0.194 200 E C -0.316 176.246 176.600 -0.064 0.000 0.997 200 E CA 0.379 56.761 56.400 -0.030 0.000 0.845 200 E CB 0.203 29.876 29.700 -0.045 0.000 0.782 200 E HN 0.229 nan 8.360 nan 0.000 0.491 201 W N 1.989 123.313 121.300 0.040 0.000 2.291 201 W HA 0.263 4.923 4.660 0.000 0.000 0.312 201 W C -2.144 174.373 176.519 -0.003 0.000 1.061 201 W CA -2.668 54.701 57.345 0.040 0.000 1.296 201 W CB 1.012 30.469 29.460 -0.004 0.000 1.223 201 W HN -0.145 nan 8.180 nan 0.000 0.421 202 P HA -0.168 nan 4.420 nan 0.000 0.261 202 P C -0.462 176.905 177.300 0.111 0.000 1.173 202 P CA 0.453 63.679 63.100 0.210 0.000 0.760 202 P CB 0.534 32.360 31.700 0.210 0.000 0.783 203 Q N 2.100 121.913 119.800 0.022 0.000 2.314 203 Q HA 0.264 4.604 4.340 0.000 0.000 0.258 203 Q C 0.053 175.975 176.000 -0.130 0.000 0.954 203 Q CA -0.395 55.343 55.803 -0.108 0.000 0.890 203 Q CB 0.570 29.267 28.738 -0.067 0.000 1.210 203 Q HN 0.595 nan 8.270 nan 0.000 0.410 204 S N 2.557 118.115 115.700 -0.235 0.000 2.586 204 S HA 0.143 4.613 4.470 0.000 0.000 0.274 204 S C 0.708 175.201 174.600 -0.178 0.000 1.281 204 S CA -0.674 57.417 58.200 -0.182 0.000 1.035 204 S CB 1.528 64.607 63.200 -0.203 0.000 0.962 204 S HN 0.844 nan 8.310 nan 0.000 0.512 205 K N 1.587 121.919 120.400 -0.113 0.000 2.442 205 K HA -0.107 4.214 4.320 0.000 0.000 0.199 205 K C 0.845 177.377 176.600 -0.113 0.000 1.044 205 K CA 0.972 57.214 56.287 -0.076 0.000 0.941 205 K CB -0.260 32.213 32.500 -0.045 0.000 0.759 205 K HN 0.614 nan 8.250 nan 0.000 0.472 206 N N 0.223 118.777 118.700 -0.243 0.000 2.467 206 N HA -0.045 4.695 4.740 0.000 0.000 0.184 206 N C 1.020 176.305 175.510 -0.375 0.000 1.106 206 N CA 0.450 53.226 53.050 -0.457 0.000 0.892 206 N CB -0.081 38.038 38.487 -0.613 0.000 0.969 206 N HN 0.251 nan 8.380 nan 0.000 0.454 207 C N 0.791 119.919 119.300 -0.286 0.000 2.449 207 C HA 0.007 4.468 4.460 0.000 0.000 0.283 207 C C 1.919 177.015 174.990 0.178 0.000 1.453 207 C CA 0.196 59.065 59.018 -0.249 0.000 1.779 207 C CB -0.995 26.369 27.740 -0.628 0.000 1.779 207 C HN 0.444 nan 8.230 nan 0.000 0.546 208 E N -0.848 119.439 120.200 0.145 0.000 2.489 208 E HA -0.022 4.328 4.350 0.000 0.000 0.193 208 E C 0.329 176.922 176.600 -0.012 0.000 1.057 208 E CA 0.605 57.059 56.400 0.089 0.000 0.866 208 E CB 0.069 29.747 29.700 -0.036 0.000 0.916 208 E HN 0.755 nan 8.360 nan 0.000 0.500 209 Y N 0.434 120.711 120.300 -0.038 0.000 2.636 209 Y HA 0.389 4.939 4.550 0.000 0.000 0.260 209 Y C 0.128 176.092 175.900 0.108 0.000 1.177 209 Y CA -0.358 57.753 58.100 0.019 0.000 1.209 209 Y CB 0.540 38.996 38.460 -0.006 0.000 1.166 209 Y HN -0.112 nan 8.280 nan 0.000 0.531 210 E N -0.056 120.306 120.200 0.271 0.000 2.390 210 E HA 0.225 4.575 4.350 0.000 0.000 0.277 210 E C -1.422 175.319 176.600 0.234 0.000 0.939 210 E CA -0.768 55.791 56.400 0.266 0.000 0.769 210 E CB 1.540 31.445 29.700 0.342 0.000 1.251 210 E HN -0.019 nan 8.360 nan 0.000 0.450 211 D N 2.879 123.354 120.400 0.125 0.000 2.341 211 D HA 0.218 4.858 4.640 0.000 0.000 0.245 211 D C -2.155 174.048 176.300 -0.162 0.000 1.106 211 D CA -1.155 52.848 54.000 0.004 0.000 0.905 211 D CB 1.052 41.833 40.800 -0.032 0.000 1.202 211 D HN 0.194 nan 8.370 nan 0.000 0.426 212 P HA 0.004 nan 4.420 nan 0.000 0.272 212 P C -1.533 175.418 177.300 -0.581 0.000 1.248 212 P CA -0.632 61.934 63.100 -0.889 0.000 0.799 212 P CB 0.076 31.374 31.700 -0.671 0.000 0.997 213 P HA -0.235 nan 4.420 nan 0.000 0.212 213 P C -0.522 176.674 177.300 -0.173 0.000 1.180 213 P CA 1.435 64.376 63.100 -0.265 0.000 0.906 213 P CB -0.149 31.431 31.700 -0.200 0.000 0.782 214 N N -0.294 118.301 118.700 -0.176 0.000 2.468 214 N HA -0.088 4.652 4.740 0.000 0.000 0.274 214 N C 0.667 176.134 175.510 -0.072 0.000 1.380 214 N CA 0.501 53.481 53.050 -0.117 0.000 0.782 214 N CB -0.788 37.637 38.487 -0.104 0.000 0.898 214 N HN 0.230 nan 8.380 nan 0.000 0.496 215 E N 1.340 121.503 120.200 -0.061 0.000 2.048 215 E HA -0.217 4.134 4.350 0.000 0.000 0.202 215 E C 1.893 178.482 176.600 -0.018 0.000 1.021 215 E CA 1.944 58.325 56.400 -0.032 0.000 0.825 215 E CB -0.255 29.426 29.700 -0.031 0.000 0.756 215 E HN 0.730 nan 8.360 nan 0.000 0.454 216 G N 1.368 110.154 108.800 -0.024 0.000 2.532 216 G HA2 -0.224 3.736 3.960 0.000 0.000 0.222 216 G HA3 -0.224 3.736 3.960 0.000 0.000 0.222 216 G C 0.290 175.183 174.900 -0.012 0.000 1.102 216 G CA 0.730 45.820 45.100 -0.017 0.000 0.742 216 G HN 0.169 nan 8.290 nan 0.000 0.577 217 D N 1.101 121.490 120.400 -0.018 0.000 2.304 217 D HA 0.334 4.974 4.640 0.000 0.000 0.250 217 D C -1.847 174.459 176.300 0.009 0.000 1.107 217 D CA -0.864 53.125 54.000 -0.019 0.000 0.885 217 D CB 1.419 42.196 40.800 -0.038 0.000 1.192 217 D HN 0.065 nan 8.370 nan 0.000 0.436 218 P HA 0.136 nan 4.420 nan 0.000 0.277 218 P C -0.298 177.053 177.300 0.086 0.000 1.276 218 P CA -0.622 62.514 63.100 0.060 0.000 0.788 218 P CB 0.409 32.137 31.700 0.046 0.000 1.114 219 F N 1.462 121.424 119.950 0.021 0.000 2.502 219 F HA 0.102 4.629 4.527 0.000 0.000 0.371 219 F C 0.489 176.280 175.800 -0.016 0.000 1.083 219 F CA -0.647 57.371 58.000 0.030 0.000 1.174 219 F CB -0.418 38.630 39.000 0.081 0.000 1.096 219 F HN 0.127 nan 8.300 nan 0.000 0.545 220 D N 5.644 125.593 120.400 -0.752 0.000 2.390 220 D HA -0.030 4.610 4.640 0.000 0.000 0.249 220 D C 0.081 175.662 176.300 -1.198 0.000 1.144 220 D CA 0.089 53.600 54.000 -0.816 0.000 0.880 220 D CB 0.737 41.247 40.800 -0.484 0.000 1.182 220 D HN 0.623 nan 8.370 nan 0.000 0.451 221 Y N 2.331 122.268 120.300 -0.606 0.000 2.594 221 Y HA 0.310 4.861 4.550 0.000 0.000 0.283 221 Y C 1.928 177.734 175.900 -0.156 0.000 1.140 221 Y CA -0.129 57.729 58.100 -0.404 0.000 1.261 221 Y CB -0.525 37.866 38.460 -0.115 0.000 1.358 221 Y HN 0.192 nan 8.280 nan 0.000 0.513 222 K N 1.643 122.135 120.400 0.152 0.000 2.589 222 K HA 0.117 4.437 4.320 0.000 0.000 0.195 222 K C 0.597 177.213 176.600 0.027 0.000 1.040 222 K CA 0.564 56.936 56.287 0.141 0.000 0.950 222 K CB -0.312 32.252 32.500 0.106 0.000 0.781 222 K HN 0.383 nan 8.250 nan 0.000 0.486 223 A N 1.602 124.396 122.820 -0.044 0.000 2.388 223 A HA 0.170 4.490 4.320 0.000 0.000 0.257 223 A C -0.230 177.375 177.584 0.035 0.000 1.095 223 A CA -0.216 51.802 52.037 -0.032 0.000 0.791 223 A CB 0.430 19.378 19.000 -0.088 0.000 1.029 223 A HN 0.177 nan 8.150 nan 0.000 0.489 224 Q N 0.318 120.149 119.800 0.050 0.000 2.416 224 Q HA 0.602 4.942 4.340 0.000 0.000 0.279 224 Q C -0.244 175.818 176.000 0.102 0.000 1.101 224 Q CA -0.928 54.937 55.803 0.103 0.000 0.830 224 Q CB 2.075 30.877 28.738 0.106 0.000 1.402 224 Q HN 0.904 nan 8.270 nan 0.000 0.445 225 A N 2.023 124.957 122.820 0.190 0.000 2.535 225 A HA 0.050 4.370 4.320 0.000 0.000 0.290 225 A C -0.637 176.997 177.584 0.083 0.000 1.270 225 A CA 0.411 52.572 52.037 0.208 0.000 0.937 225 A CB -0.429 18.800 19.000 0.382 0.000 1.096 225 A HN 0.494 nan 8.150 nan 0.000 0.534 226 D N 1.774 122.087 120.400 -0.144 0.000 2.498 226 D HA 0.587 5.227 4.640 0.000 0.000 0.247 226 D C -0.633 175.288 176.300 -0.632 0.000 1.070 226 D CA 0.521 54.375 54.000 -0.244 0.000 0.842 226 D CB 1.334 42.076 40.800 -0.096 0.000 1.361 226 D HN 0.545 nan 8.370 nan 0.000 0.484 227 T N 1.692 115.785 114.554 -0.768 0.000 0.550 227 T HA -0.125 4.225 4.350 0.000 0.000 0.773 227 T C -1.126 172.674 174.700 -1.501 0.000 0.992 227 T CA -0.058 61.554 62.100 -0.814 0.000 4.071 227 T CB -1.158 67.395 68.868 -0.526 0.000 2.300 227 T HN 0.277 nan 8.240 nan 0.000 0.397 228 F N 2.781 122.428 119.950 -0.504 0.000 2.562 228 F HA 0.507 5.034 4.527 0.000 0.000 0.319 228 F C -0.160 175.269 175.800 -0.618 0.000 1.154 228 F CA -1.185 56.436 58.000 -0.633 0.000 0.931 228 F CB 1.222 39.835 39.000 -0.645 0.000 1.198 228 F HN 0.512 nan 8.300 nan 0.000 0.444 229 Y N 3.931 124.144 120.300 -0.145 0.000 2.452 229 Y HA 0.560 5.110 4.550 0.000 0.000 0.348 229 Y C 0.422 176.176 175.900 -0.244 0.000 0.985 229 Y CA -0.481 57.497 58.100 -0.204 0.000 1.214 229 Y CB 0.515 38.841 38.460 -0.223 0.000 1.136 229 Y HN 0.530 nan 8.280 nan 0.000 0.523 230 M N 1.881 121.329 119.600 -0.253 0.000 2.655 230 M HA 0.496 4.976 4.480 0.000 0.000 0.271 230 M C -0.835 175.236 176.300 -0.382 0.000 1.013 230 M CA -1.068 54.042 55.300 -0.316 0.000 0.994 230 M CB 1.779 34.130 32.600 -0.415 0.000 1.585 230 M HN 0.589 nan 8.290 nan 0.000 0.569 231 N N -0.438 118.067 118.700 -0.325 0.000 3.343 231 N HA 0.253 4.993 4.740 0.000 0.000 0.225 231 N C -2.387 173.066 175.510 -0.095 0.000 1.096 231 N CA -0.310 52.609 53.050 -0.217 0.000 1.040 231 N CB 1.198 39.620 38.487 -0.109 0.000 1.611 231 N HN 0.363 nan 8.380 nan 0.000 0.689 232 V N 2.835 122.725 119.914 -0.040 0.000 2.277 232 V HA 0.395 4.515 4.120 0.000 0.000 0.269 232 V C 0.560 176.686 176.094 0.053 0.000 1.036 232 V CA -0.653 61.678 62.300 0.051 0.000 0.821 232 V CB 0.674 32.589 31.823 0.152 0.000 1.052 232 V HN 0.593 nan 8.190 nan 0.000 0.462 233 E N 1.835 122.057 120.200 0.037 0.000 2.373 233 E HA 0.447 4.797 4.350 0.000 0.000 0.263 233 E C -0.173 176.451 176.600 0.040 0.000 1.073 233 E CA 0.035 56.455 56.400 0.034 0.000 0.894 233 E CB 1.551 31.265 29.700 0.024 0.000 1.008 233 E HN 0.643 nan 8.360 nan 0.000 0.420 234 S N 0.755 116.476 115.700 0.037 0.000 2.599 234 S HA 0.327 4.797 4.470 0.000 0.000 0.294 234 S C 0.372 174.988 174.600 0.028 0.000 1.094 234 S CA -0.780 57.442 58.200 0.036 0.000 0.931 234 S CB 1.448 64.673 63.200 0.042 0.000 1.093 234 S HN 0.292 nan 8.310 nan 0.000 0.488 235 V N 1.361 121.290 119.914 0.025 0.000 3.644 235 V HA 0.565 4.685 4.120 0.000 0.000 0.267 235 V C 1.469 177.575 176.094 0.019 0.000 1.277 235 V CA 0.704 63.014 62.300 0.017 0.000 1.096 235 V CB -0.821 31.006 31.823 0.008 0.000 0.828 235 V HN 1.179 nan 8.190 nan 0.000 0.446 236 G N 0.929 109.744 108.800 0.026 0.000 1.695 236 G HA2 -0.159 3.801 3.960 0.000 0.000 0.089 236 G HA3 -0.159 3.801 3.960 0.000 0.000 0.089 236 G C 1.009 175.930 174.900 0.035 0.000 1.061 236 G CA 0.606 45.722 45.100 0.028 0.000 1.207 236 G HN 1.047 nan 8.290 nan 0.000 0.389 237 S N 0.440 116.163 115.700 0.038 0.000 2.771 237 S HA -0.352 4.118 4.470 0.000 0.000 0.374 237 S C 1.060 175.688 174.600 0.047 0.000 1.400 237 S CA 2.291 60.520 58.200 0.048 0.000 1.245 237 S CB -1.033 62.201 63.200 0.057 0.000 1.345 237 S HN 1.409 nan 8.310 nan 0.000 0.463 238 I N 2.416 123.013 120.570 0.045 0.000 2.474 238 I HA 0.433 4.603 4.170 0.000 0.000 0.294 238 I C -2.748 173.392 176.117 0.039 0.000 1.005 238 I CA -2.809 58.516 61.300 0.041 0.000 1.113 238 I CB 2.127 40.153 38.000 0.043 0.000 1.289 238 I HN 0.098 nan 8.210 nan 0.000 0.436 239 P HA -0.052 nan 4.420 nan 0.000 0.263 239 P C 1.210 178.535 177.300 0.042 0.000 1.195 239 P CA -0.112 63.008 63.100 0.035 0.000 0.762 239 P CB 0.493 32.210 31.700 0.029 0.000 0.799 240 V N 2.180 122.123 119.914 0.047 0.000 2.353 240 V HA -0.375 3.745 4.120 0.000 0.000 0.260 240 V C 1.648 177.785 176.094 0.071 0.000 1.091 240 V CA 2.499 64.837 62.300 0.062 0.000 1.088 240 V CB -1.387 30.475 31.823 0.065 0.000 0.672 240 V HN 0.564 nan 8.190 nan 0.000 0.455 241 D N -0.875 119.559 120.400 0.056 0.000 2.097 241 D HA -0.244 4.396 4.640 0.000 0.000 0.197 241 D C 2.087 178.408 176.300 0.035 0.000 0.984 241 D CA 1.675 55.703 54.000 0.046 0.000 0.826 241 D CB -0.498 40.321 40.800 0.030 0.000 0.973 241 D HN 0.513 nan 8.370 nan 0.000 0.460 242 Q N 0.581 120.399 119.800 0.031 0.000 2.079 242 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 242 Q C 2.613 178.633 176.000 0.033 0.000 0.974 242 Q CA 0.512 56.330 55.803 0.025 0.000 0.840 242 Q CB -0.424 28.328 28.738 0.023 0.000 0.898 242 Q HN 0.273 nan 8.270 nan 0.000 0.430 243 V N 0.678 120.620 119.914 0.046 0.000 3.284 243 V HA -0.140 3.980 4.120 0.000 0.000 0.273 243 V C 1.921 178.054 176.094 0.065 0.000 1.178 243 V CA 0.928 63.261 62.300 0.055 0.000 1.177 243 V CB -0.374 31.486 31.823 0.062 0.000 0.793 243 V HN 0.069 nan 8.190 nan 0.000 0.536 244 V N -1.666 118.284 119.914 0.059 0.000 3.090 244 V HA 0.017 4.137 4.120 0.000 0.000 0.237 244 V C 2.045 178.149 176.094 0.017 0.000 1.209 244 V CA 0.997 63.333 62.300 0.060 0.000 1.209 244 V CB 1.050 32.915 31.823 0.070 0.000 0.971 244 V HN 0.331 nan 8.190 nan 0.000 0.477 245 V N 0.831 120.747 119.914 0.004 0.000 2.216 245 V HA -0.256 3.864 4.120 0.000 0.000 0.243 245 V C 2.500 178.594 176.094 -0.001 0.000 1.044 245 V CA 2.325 64.619 62.300 -0.010 0.000 0.995 245 V CB -1.018 30.799 31.823 -0.009 0.000 0.633 245 V HN 0.430 nan 8.190 nan 0.000 0.446 246 R N 0.639 121.143 120.500 0.007 0.000 2.119 246 R HA -0.186 4.154 4.340 0.000 0.000 0.246 246 R C 2.441 178.748 176.300 0.011 0.000 1.146 246 R CA 1.697 57.802 56.100 0.009 0.000 0.962 246 R CB -1.105 29.204 30.300 0.014 0.000 0.863 246 R HN 0.643 nan 8.270 nan 0.000 0.442 247 G N 1.711 110.522 108.800 0.019 0.000 2.511 247 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 247 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 247 G C 1.455 176.361 174.900 0.011 0.000 1.218 247 G CA 0.993 46.105 45.100 0.021 0.000 0.788 247 G HN 0.202 nan 8.290 nan 0.000 0.560 248 I N 1.077 121.651 120.570 0.007 0.000 2.229 248 I HA -0.254 3.916 4.170 0.000 0.000 0.250 248 I C 2.348 178.462 176.117 -0.006 0.000 1.096 248 I CA 1.794 63.091 61.300 -0.004 0.000 1.358 248 I CB -0.245 37.744 38.000 -0.019 0.000 1.047 248 I HN 0.202 nan 8.210 nan 0.000 0.422 249 D N 0.104 120.501 120.400 -0.004 0.000 2.149 249 D HA -0.114 4.526 4.640 0.000 0.000 0.206 249 D C 2.124 178.423 176.300 -0.002 0.000 0.967 249 D CA 1.378 55.375 54.000 -0.004 0.000 0.848 249 D CB 0.046 40.843 40.800 -0.005 0.000 0.998 249 D HN 0.094 nan 8.370 nan 0.000 0.474 250 T N 1.036 115.591 114.554 0.002 0.000 2.684 250 T HA -0.159 4.191 4.350 0.000 0.000 0.267 250 T C 1.726 176.425 174.700 -0.000 0.000 1.036 250 T CA 1.069 63.171 62.100 0.004 0.000 1.148 250 T CB -0.418 68.455 68.868 0.009 0.000 0.863 250 T HN 0.100 nan 8.240 nan 0.000 0.436 251 L N 1.446 122.668 121.223 -0.002 0.000 2.081 251 L HA -0.136 4.205 4.340 0.000 0.000 0.212 251 L C 2.314 179.179 176.870 -0.008 0.000 1.080 251 L CA 1.851 56.687 54.840 -0.007 0.000 0.754 251 L CB -1.337 40.717 42.059 -0.009 0.000 0.893 251 L HN 0.328 nan 8.230 nan 0.000 0.433 252 Q N -0.587 119.209 119.800 -0.007 0.000 2.046 252 Q HA -0.230 4.110 4.340 0.000 0.000 0.200 252 Q C 2.248 178.245 176.000 -0.005 0.000 0.975 252 Q CA 1.865 57.664 55.803 -0.007 0.000 0.836 252 Q CB -0.001 28.733 28.738 -0.007 0.000 0.896 252 Q HN 0.513 nan 8.270 nan 0.000 0.428 253 K N 0.224 120.622 120.400 -0.003 0.000 2.113 253 K HA -0.193 4.127 4.320 0.000 0.000 0.208 253 K C 2.077 178.675 176.600 -0.003 0.000 1.047 253 K CA 1.614 57.900 56.287 -0.002 0.000 0.928 253 K CB 0.014 32.515 32.500 0.002 0.000 0.716 253 K HN 0.146 nan 8.250 nan 0.000 0.446 254 K N 0.401 120.797 120.400 -0.005 0.000 2.001 254 K HA -0.088 4.232 4.320 0.000 0.000 0.208 254 K C 2.004 178.598 176.600 -0.009 0.000 1.048 254 K CA 1.361 57.643 56.287 -0.009 0.000 0.932 254 K CB -0.238 32.255 32.500 -0.012 0.000 0.715 254 K HN -0.080 nan 8.250 nan 0.000 0.437 255 V N 1.794 121.702 119.914 -0.010 0.000 2.660 255 V HA -0.297 3.823 4.120 0.000 0.000 0.257 255 V C 2.291 178.380 176.094 -0.007 0.000 1.088 255 V CA 1.947 64.241 62.300 -0.009 0.000 1.106 255 V CB -0.980 30.837 31.823 -0.009 0.000 0.686 255 V HN 0.366 nan 8.190 nan 0.000 0.481 256 A N 1.096 123.912 122.820 -0.006 0.000 1.832 256 A HA -0.180 4.140 4.320 0.000 0.000 0.214 256 A C 2.574 180.155 177.584 -0.005 0.000 1.200 256 A CA 2.108 54.142 52.037 -0.005 0.000 0.610 256 A CB -0.979 18.019 19.000 -0.003 0.000 0.842 256 A HN 0.676 nan 8.150 nan 0.000 0.444 257 S N -0.092 115.604 115.700 -0.005 0.000 2.400 257 S HA -0.157 4.313 4.470 0.000 0.000 0.232 257 S C 1.625 176.221 174.600 -0.008 0.000 1.025 257 S CA 1.590 59.786 58.200 -0.006 0.000 0.993 257 S CB -0.674 62.521 63.200 -0.008 0.000 0.808 257 S HN 0.248 nan 8.310 nan 0.000 0.478 258 I N 0.848 121.413 120.570 -0.009 0.000 2.454 258 I HA 0.008 4.178 4.170 0.000 0.000 0.254 258 I C 2.111 178.224 176.117 -0.007 0.000 1.156 258 I CA 0.687 61.982 61.300 -0.009 0.000 1.433 258 I CB -0.587 37.407 38.000 -0.010 0.000 1.082 258 I HN 0.297 nan 8.210 nan 0.000 0.432 259 L N -1.205 120.015 121.223 -0.006 0.000 2.298 259 L HA 0.067 4.407 4.340 0.000 0.000 0.209 259 L C 1.921 178.789 176.870 -0.004 0.000 1.084 259 L CA 1.008 55.845 54.840 -0.005 0.000 0.816 259 L CB -0.427 41.630 42.059 -0.004 0.000 0.967 259 L HN 0.153 nan 8.230 nan 0.000 0.460 260 L N 0.078 121.299 121.223 -0.004 0.000 1.993 260 L HA 0.026 4.366 4.340 0.000 0.000 0.206 260 L C 2.527 179.394 176.870 -0.004 0.000 1.074 260 L CA 2.223 57.061 54.840 -0.003 0.000 0.746 260 L CB -1.387 40.671 42.059 -0.002 0.000 0.896 260 L HN 0.174 nan 8.230 nan 0.000 0.435 261 A N -0.182 122.635 122.820 -0.005 0.000 1.971 261 A HA -0.280 4.040 4.320 0.000 0.000 0.222 261 A C 2.412 179.993 177.584 -0.005 0.000 1.182 261 A CA 2.369 54.402 52.037 -0.006 0.000 0.649 261 A CB -1.208 17.787 19.000 -0.008 0.000 0.818 261 A HN 0.598 nan 8.150 nan 0.000 0.458 262 L N -0.812 120.408 121.223 -0.005 0.000 1.956 262 L HA -0.235 4.105 4.340 0.000 0.000 0.216 262 L C 2.845 179.713 176.870 -0.003 0.000 1.073 262 L CA 2.346 57.183 54.840 -0.004 0.000 0.762 262 L CB -0.765 41.291 42.059 -0.004 0.000 0.889 262 L HN 0.472 nan 8.230 nan 0.000 0.433 263 T N -0.657 113.896 114.554 -0.003 0.000 2.685 263 T HA -0.313 4.037 4.350 0.000 0.000 0.268 263 T C 1.586 176.285 174.700 -0.002 0.000 1.034 263 T CA 1.770 63.869 62.100 -0.002 0.000 1.149 263 T CB -0.416 68.451 68.868 -0.001 0.000 0.860 263 T HN 0.486 nan 8.240 nan 0.000 0.449 264 Q N 0.039 119.838 119.800 -0.002 0.000 2.561 264 Q HA 0.127 4.467 4.340 0.000 0.000 0.217 264 Q C 1.805 177.804 176.000 -0.002 0.000 0.980 264 Q CA 0.616 56.418 55.803 -0.001 0.000 0.927 264 Q CB -0.297 28.440 28.738 -0.002 0.000 0.980 264 Q HN 0.504 nan 8.270 nan 0.000 0.525 265 M N -0.229 119.370 119.600 -0.002 0.000 2.347 265 M HA 0.054 4.534 4.480 0.000 0.000 0.302 265 M C -0.219 176.080 176.300 -0.002 0.000 1.051 265 M CA 0.128 55.427 55.300 -0.003 0.000 0.988 265 M CB 0.781 33.379 32.600 -0.004 0.000 1.475 265 M HN -0.013 nan 8.290 nan 0.000 0.530 266 D N -0.052 120.347 120.400 -0.002 0.000 2.323 266 D HA -0.047 4.593 4.640 0.000 0.000 0.218 266 D C 1.739 178.038 176.300 -0.001 0.000 0.973 266 D CA 0.619 54.618 54.000 -0.002 0.000 0.890 266 D CB 0.015 40.814 40.800 -0.001 0.000 1.011 266 D HN 0.326 nan 8.370 nan 0.000 0.499 267 Q N 1.254 121.053 119.800 -0.001 0.000 2.045 267 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 267 Q C 0.541 176.541 176.000 -0.001 0.000 0.991 267 Q CA 1.045 56.847 55.803 -0.000 0.000 0.851 267 Q CB -0.440 28.298 28.738 -0.000 0.000 0.911 267 Q HN 0.479 nan 8.270 nan 0.000 0.418 268 D N 0.000 120.399 120.400 -0.001 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 268 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683