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 7at1_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFQ TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQQTEG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPEYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.543 177.584 -0.069 0.000 1.274 1 A CA 0.000 51.936 52.037 -0.168 0.000 0.836 1 A CB 0.000 18.792 19.000 -0.346 0.000 0.831 2 N N 0.500 119.166 118.700 -0.056 0.000 2.381 2 N HA 0.359 5.097 4.740 -0.003 0.000 0.241 2 N C -1.881 173.658 175.510 0.048 0.000 1.279 2 N CA -0.383 52.670 53.050 0.005 0.000 0.896 2 N CB 0.246 38.742 38.487 0.016 0.000 1.118 2 N HN 0.195 nan 8.380 nan 0.000 0.438 3 P HA -0.131 nan 4.420 nan 0.000 0.220 3 P C 0.401 177.743 177.300 0.070 0.000 1.144 3 P CA 1.256 64.388 63.100 0.054 0.000 0.800 3 P CB 0.133 31.858 31.700 0.042 0.000 0.772 4 L N -4.042 117.234 121.223 0.088 0.000 2.728 4 L HA 0.190 4.528 4.340 -0.003 0.000 0.238 4 L C 0.738 177.678 176.870 0.117 0.000 1.143 4 L CA -0.728 54.163 54.840 0.084 0.000 0.937 4 L CB -0.349 41.756 42.059 0.076 0.000 1.225 4 L HN -0.039 nan 8.230 nan 0.000 0.507 5 Y N 2.051 122.350 120.300 -0.001 0.000 2.712 5 Y HA -0.154 4.394 4.550 -0.003 0.000 0.333 5 Y C 1.055 176.937 175.900 -0.030 0.000 1.225 5 Y CA 0.065 58.160 58.100 -0.008 0.000 1.499 5 Y CB 0.510 38.968 38.460 -0.004 0.000 1.288 5 Y HN 0.213 nan 8.280 nan 0.000 0.575 6 Q N 1.385 120.861 119.800 -0.541 0.000 2.315 6 Q HA -0.314 4.024 4.340 -0.003 0.000 0.221 6 Q C -0.379 175.428 176.000 -0.322 0.000 0.780 6 Q CA 1.405 56.922 55.803 -0.477 0.000 1.357 6 Q CB -1.301 27.109 28.738 -0.545 0.000 1.766 6 Q HN 0.734 nan 8.270 nan 0.000 0.613 7 K N 0.969 121.253 120.400 -0.194 0.000 2.326 7 K HA 0.123 4.441 4.320 -0.003 0.000 0.275 7 K C 0.141 176.625 176.600 -0.193 0.000 1.018 7 K CA -0.355 55.830 56.287 -0.169 0.000 0.962 7 K CB 0.451 32.928 32.500 -0.039 0.000 0.953 7 K HN 0.134 nan 8.250 nan 0.000 0.475 8 H N 2.714 121.781 119.070 -0.005 0.000 2.652 8 H HA 0.120 4.674 4.556 -0.003 0.000 0.349 8 H C 0.045 175.387 175.328 0.024 0.000 1.099 8 H CA 0.030 56.080 56.048 0.003 0.000 1.417 8 H CB 0.721 30.480 29.762 -0.004 0.000 1.457 8 H HN 0.266 nan 8.280 nan 0.000 0.568 9 I N 5.139 125.802 120.570 0.154 0.000 2.503 9 I HA 0.008 4.176 4.170 -0.003 0.000 0.277 9 I C 0.839 177.026 176.117 0.116 0.000 1.078 9 I CA -0.149 61.225 61.300 0.123 0.000 1.184 9 I CB 0.328 38.404 38.000 0.127 0.000 1.353 9 I HN 0.463 nan 8.210 nan 0.000 0.490 10 I N 1.668 122.296 120.570 0.097 0.000 3.039 10 I HA 0.118 4.286 4.170 -0.003 0.000 0.270 10 I C 1.061 177.221 176.117 0.073 0.000 1.150 10 I CA 0.791 62.131 61.300 0.066 0.000 1.448 10 I CB 0.043 38.061 38.000 0.029 0.000 1.197 10 I HN 0.464 nan 8.210 nan 0.000 0.450 11 S N 0.073 115.818 115.700 0.074 0.000 2.541 11 S HA 0.449 4.917 4.470 -0.003 0.000 0.271 11 S C 0.679 175.327 174.600 0.080 0.000 1.133 11 S CA -0.597 57.650 58.200 0.079 0.000 0.876 11 S CB 1.410 64.646 63.200 0.060 0.000 1.105 11 S HN 0.004 nan 8.310 nan 0.000 0.470 12 I N 3.478 124.100 120.570 0.088 0.000 2.361 12 I HA -0.113 4.055 4.170 -0.003 0.000 0.251 12 I C 2.307 178.463 176.117 0.065 0.000 1.133 12 I CA 1.280 62.630 61.300 0.082 0.000 1.413 12 I CB -1.337 36.717 38.000 0.090 0.000 1.073 12 I HN 0.821 nan 8.210 nan 0.000 0.424 13 N N 0.859 119.596 118.700 0.061 0.000 2.519 13 N HA -0.167 4.571 4.740 -0.003 0.000 0.186 13 N C 0.585 176.117 175.510 0.035 0.000 1.062 13 N CA 0.801 53.879 53.050 0.046 0.000 0.910 13 N CB 0.203 38.719 38.487 0.047 0.000 0.958 13 N HN 0.374 nan 8.380 nan 0.000 0.445 14 D N 0.055 120.479 120.400 0.040 0.000 2.369 14 D HA 0.117 4.755 4.640 -0.003 0.000 0.211 14 D C 0.286 176.607 176.300 0.035 0.000 1.077 14 D CA 0.102 54.122 54.000 0.034 0.000 0.842 14 D CB 0.871 41.694 40.800 0.038 0.000 0.947 14 D HN 0.273 nan 8.370 nan 0.000 0.509 15 L N 0.912 122.159 121.223 0.040 0.000 2.375 15 L HA 0.296 4.634 4.340 -0.003 0.000 0.268 15 L C 0.829 177.709 176.870 0.017 0.000 1.058 15 L CA -0.607 54.255 54.840 0.037 0.000 0.803 15 L CB 1.589 43.681 42.059 0.054 0.000 1.212 15 L HN -0.124 nan 8.230 nan 0.000 0.451 16 S N 0.312 116.016 115.700 0.006 0.000 2.690 16 S HA 0.372 4.840 4.470 -0.003 0.000 0.291 16 S C 0.776 175.346 174.600 -0.050 0.000 1.138 16 S CA -0.840 57.344 58.200 -0.026 0.000 1.013 16 S CB 1.906 65.093 63.200 -0.022 0.000 1.053 16 S HN 0.673 nan 8.310 nan 0.000 0.539 17 R N 0.487 120.909 120.500 -0.130 0.000 2.117 17 R HA -0.163 4.175 4.340 -0.003 0.000 0.243 17 R C 0.846 177.092 176.300 -0.090 0.000 1.143 17 R CA 2.103 58.058 56.100 -0.242 0.000 0.968 17 R CB -0.743 29.317 30.300 -0.401 0.000 0.863 17 R HN 0.764 nan 8.270 nan 0.000 0.444 18 D N 0.793 121.163 120.400 -0.050 0.000 2.092 18 D HA -0.183 4.455 4.640 -0.003 0.000 0.193 18 D C 1.523 177.840 176.300 0.029 0.000 0.994 18 D CA 1.400 55.398 54.000 -0.002 0.000 0.828 18 D CB -0.483 40.315 40.800 -0.003 0.000 0.963 18 D HN 0.298 nan 8.370 nan 0.000 0.450 19 D N 0.690 121.107 120.400 0.029 0.000 2.104 19 D HA -0.120 4.518 4.640 -0.003 0.000 0.194 19 D C 2.491 178.837 176.300 0.076 0.000 0.994 19 D CA 0.500 54.530 54.000 0.051 0.000 0.830 19 D CB -0.437 40.392 40.800 0.049 0.000 0.959 19 D HN 0.235 nan 8.370 nan 0.000 0.452 20 L N 0.567 121.842 121.223 0.088 0.000 2.012 20 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 20 L C 2.100 179.072 176.870 0.170 0.000 1.073 20 L CA 1.232 56.157 54.840 0.142 0.000 0.748 20 L CB -0.552 41.621 42.059 0.190 0.000 0.891 20 L HN 0.002 nan 8.230 nan 0.000 0.431 21 N N -0.370 118.428 118.700 0.162 0.000 2.166 21 N HA -0.198 4.540 4.740 -0.003 0.000 0.186 21 N C 1.673 177.257 175.510 0.123 0.000 1.019 21 N CA 0.801 53.948 53.050 0.162 0.000 0.856 21 N CB -0.091 38.480 38.487 0.140 0.000 0.993 21 N HN 0.129 nan 8.380 nan 0.000 0.426 22 L N 0.629 121.909 121.223 0.096 0.000 2.017 22 L HA -0.081 4.258 4.340 -0.003 0.000 0.208 22 L C 1.809 178.733 176.870 0.090 0.000 1.073 22 L CA 1.480 56.369 54.840 0.081 0.000 0.745 22 L CB -0.679 41.419 42.059 0.065 0.000 0.894 22 L HN -0.021 nan 8.230 nan 0.000 0.432 23 V N -0.011 119.961 119.914 0.095 0.000 2.392 23 V HA -0.308 3.810 4.120 -0.003 0.000 0.249 23 V C 2.595 178.752 176.094 0.104 0.000 1.059 23 V CA 2.044 64.397 62.300 0.087 0.000 1.051 23 V CB -0.658 31.216 31.823 0.085 0.000 0.658 23 V HN 0.477 nan 8.190 nan 0.000 0.455 24 L N -0.086 121.230 121.223 0.155 0.000 2.141 24 L HA -0.070 4.268 4.340 -0.003 0.000 0.209 24 L C 2.654 179.663 176.870 0.231 0.000 1.094 24 L CA 1.301 56.287 54.840 0.243 0.000 0.763 24 L CB -0.781 41.439 42.059 0.268 0.000 0.908 24 L HN 0.353 nan 8.230 nan 0.000 0.437 25 A N -0.004 122.907 122.820 0.153 0.000 1.929 25 A HA -0.121 4.197 4.320 -0.003 0.000 0.216 25 A C 2.368 180.015 177.584 0.105 0.000 1.176 25 A CA 1.852 53.962 52.037 0.123 0.000 0.628 25 A CB -0.745 18.308 19.000 0.088 0.000 0.816 25 A HN 0.357 nan 8.150 nan 0.000 0.444 26 T N 0.695 115.301 114.554 0.086 0.000 2.746 26 T HA -0.056 4.292 4.350 -0.003 0.000 0.267 26 T C 2.189 176.926 174.700 0.060 0.000 1.039 26 T CA 1.533 63.671 62.100 0.064 0.000 1.142 26 T CB -0.490 68.410 68.868 0.053 0.000 0.866 26 T HN 0.574 nan 8.240 nan 0.000 0.444 27 A N 1.733 124.587 122.820 0.056 0.000 1.883 27 A HA 0.107 4.425 4.320 -0.003 0.000 0.217 27 A C 2.697 180.334 177.584 0.089 0.000 1.186 27 A CA 1.935 53.960 52.037 -0.020 0.000 0.624 27 A CB -1.225 17.625 19.000 -0.250 0.000 0.822 27 A HN 0.534 nan 8.150 nan 0.000 0.444 28 A N -0.509 122.473 122.820 0.270 0.000 1.969 28 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 28 A C 2.093 179.726 177.584 0.082 0.000 1.169 28 A CA 1.741 53.915 52.037 0.228 0.000 0.635 28 A CB -0.374 18.736 19.000 0.184 0.000 0.810 28 A HN 0.572 nan 8.150 nan 0.000 0.445 29 K N -0.370 120.072 120.400 0.069 0.000 1.985 29 K HA -0.029 4.289 4.320 -0.003 0.000 0.210 29 K C 1.858 178.474 176.600 0.027 0.000 1.047 29 K CA 1.431 57.742 56.287 0.040 0.000 0.932 29 K CB -0.426 32.099 32.500 0.042 0.000 0.716 29 K HN 0.423 nan 8.250 nan 0.000 0.439 30 L N 1.256 122.502 121.223 0.038 0.000 2.127 30 L HA -0.214 4.124 4.340 -0.003 0.000 0.211 30 L C 2.617 179.512 176.870 0.042 0.000 1.089 30 L CA 1.235 56.106 54.840 0.051 0.000 0.757 30 L CB -0.270 41.833 42.059 0.074 0.000 0.899 30 L HN 0.223 nan 8.230 nan 0.000 0.434 31 K N 0.061 120.433 120.400 -0.046 0.000 2.057 31 K HA -0.159 4.159 4.320 -0.003 0.000 0.206 31 K C 2.091 178.593 176.600 -0.163 0.000 1.050 31 K CA 1.292 57.398 56.287 -0.302 0.000 0.935 31 K CB -0.045 32.131 32.500 -0.540 0.000 0.715 31 K HN 0.265 nan 8.250 nan 0.000 0.439 32 A N 0.636 123.410 122.820 -0.077 0.000 1.929 32 A HA -0.085 4.233 4.320 -0.003 0.000 0.216 32 A C 0.857 178.434 177.584 -0.012 0.000 1.176 32 A CA 1.142 53.155 52.037 -0.040 0.000 0.628 32 A CB -0.170 18.819 19.000 -0.019 0.000 0.816 32 A HN 0.501 nan 8.150 nan 0.000 0.444 33 N N -0.173 118.530 118.700 0.005 0.000 2.621 33 N HA 0.272 5.010 4.740 -0.003 0.000 0.271 33 N C -3.377 172.152 175.510 0.031 0.000 1.181 33 N CA -1.267 51.793 53.050 0.018 0.000 0.805 33 N CB 1.389 39.885 38.487 0.015 0.000 1.351 33 N HN -0.095 nan 8.380 nan 0.000 0.539 34 P HA 0.027 nan 4.420 nan 0.000 0.266 34 P C -0.928 176.396 177.300 0.040 0.000 1.195 34 P CA 0.120 63.252 63.100 0.054 0.000 0.768 34 P CB 0.547 32.282 31.700 0.060 0.000 0.838 35 Q N 3.881 123.704 119.800 0.039 0.000 2.788 35 Q HA 0.203 4.542 4.340 -0.003 0.000 0.261 35 Q C -1.998 174.016 176.000 0.024 0.000 1.029 35 Q CA -1.638 54.182 55.803 0.029 0.000 0.848 35 Q CB 0.968 29.723 28.738 0.028 0.000 1.185 35 Q HN 0.347 nan 8.270 nan 0.000 0.482 36 P HA -0.120 nan 4.420 nan 0.000 0.223 36 P C 0.605 177.908 177.300 0.005 0.000 1.144 36 P CA 1.149 64.260 63.100 0.018 0.000 0.783 36 P CB 0.561 32.272 31.700 0.019 0.000 0.771 37 E N -1.647 118.553 120.200 -0.001 0.000 2.526 37 E HA 0.103 4.451 4.350 -0.003 0.000 0.208 37 E C 1.406 177.997 176.600 -0.015 0.000 0.997 37 E CA -0.235 56.153 56.400 -0.020 0.000 0.961 37 E CB -0.315 29.373 29.700 -0.021 0.000 1.030 37 E HN 0.166 nan 8.360 nan 0.000 0.483 38 L N 0.279 121.504 121.223 0.003 0.000 2.261 38 L HA -0.092 4.246 4.340 -0.003 0.000 0.216 38 L C 1.355 178.235 176.870 0.016 0.000 1.114 38 L CA 1.596 56.444 54.840 0.014 0.000 0.777 38 L CB -0.007 42.066 42.059 0.023 0.000 0.910 38 L HN 0.094 nan 8.230 nan 0.000 0.440 39 L N -1.053 120.171 121.223 0.002 0.000 3.358 39 L HA 0.190 4.529 4.340 -0.003 0.000 0.301 39 L C 0.141 176.995 176.870 -0.027 0.000 1.276 39 L CA -0.573 54.271 54.840 0.007 0.000 1.028 39 L CB 0.233 42.301 42.059 0.014 0.000 1.421 39 L HN -0.066 nan 8.230 nan 0.000 0.604 40 K N 1.026 121.375 120.400 -0.085 0.000 2.491 40 K HA -0.051 4.267 4.320 -0.003 0.000 0.279 40 K C 0.420 176.834 176.600 -0.311 0.000 1.026 40 K CA 1.082 57.221 56.287 -0.246 0.000 1.070 40 K CB -0.351 31.967 32.500 -0.304 0.000 0.887 40 K HN 0.328 nan 8.250 nan 0.000 0.481 41 H N 0.195 119.282 119.070 0.029 0.000 3.132 41 H HA -0.151 4.403 4.556 -0.003 0.000 0.237 41 H C -0.693 174.652 175.328 0.028 0.000 1.189 41 H CA 0.856 56.921 56.048 0.028 0.000 1.129 41 H CB -1.025 28.754 29.762 0.028 0.000 1.225 41 H HN 0.378 nan 8.280 nan 0.000 0.323 42 K N 1.049 121.501 120.400 0.086 0.000 2.159 42 K HA 0.597 4.915 4.320 -0.003 0.000 0.266 42 K C -0.594 176.034 176.600 0.046 0.000 0.975 42 K CA -0.637 55.690 56.287 0.067 0.000 0.865 42 K CB 1.841 34.370 32.500 0.048 0.000 1.087 42 K HN 0.060 nan 8.250 nan 0.000 0.446 43 V N 4.998 124.940 119.914 0.046 0.000 2.409 43 V HA 0.451 4.569 4.120 -0.003 0.000 0.291 43 V C -0.481 175.628 176.094 0.024 0.000 1.020 43 V CA -0.897 61.423 62.300 0.034 0.000 0.848 43 V CB 1.196 33.047 31.823 0.047 0.000 0.990 43 V HN 0.546 nan 8.190 nan 0.000 0.430 44 I N 3.819 124.390 120.570 0.001 0.000 2.460 44 I HA 0.727 4.895 4.170 -0.003 0.000 0.298 44 I C 0.548 176.648 176.117 -0.028 0.000 0.989 44 I CA -0.270 61.022 61.300 -0.012 0.000 1.173 44 I CB 1.811 39.798 38.000 -0.021 0.000 1.338 44 I HN 0.675 nan 8.210 nan 0.000 0.456 45 A N 3.363 126.157 122.820 -0.043 0.000 2.306 45 A HA 0.656 4.974 4.320 -0.003 0.000 0.314 45 A C -0.030 177.475 177.584 -0.132 0.000 1.164 45 A CA -0.391 51.596 52.037 -0.083 0.000 0.822 45 A CB 0.774 19.724 19.000 -0.083 0.000 1.130 45 A HN 0.601 nan 8.150 nan 0.000 0.496 46 S N 1.563 117.164 115.700 -0.165 0.000 2.475 46 S HA 0.352 4.820 4.470 -0.003 0.000 0.249 46 S C -0.767 173.712 174.600 -0.203 0.000 1.298 46 S CA -0.483 57.661 58.200 -0.094 0.000 1.125 46 S CB -0.699 62.457 63.200 -0.073 0.000 1.054 46 S HN 0.691 nan 8.310 nan 0.000 0.484 47 C N 6.078 125.197 119.300 -0.302 0.000 2.168 47 C HA 0.513 4.971 4.460 -0.003 0.000 0.333 47 C C -0.515 174.337 174.990 -0.230 0.000 1.106 47 C CA -0.772 57.846 59.018 -0.667 0.000 1.574 47 C CB -1.998 25.437 27.740 -0.509 0.000 2.055 47 C HN 0.747 nan 8.230 nan 0.000 0.473 48 F N 2.559 122.345 119.950 -0.273 0.000 2.388 48 F HA 0.420 4.945 4.527 -0.003 0.000 0.358 48 F C 0.385 176.222 175.800 0.062 0.000 1.122 48 F CA -1.068 56.931 58.000 -0.002 0.000 1.056 48 F CB 0.622 39.615 39.000 -0.011 0.000 1.155 48 F HN 0.508 nan 8.300 nan 0.000 0.461 49 F N 0.865 120.892 119.950 0.128 0.000 2.641 49 F HA 0.277 4.802 4.527 -0.003 0.000 0.302 49 F C 0.678 176.454 175.800 -0.040 0.000 1.098 49 F CA 0.028 58.055 58.000 0.045 0.000 1.318 49 F CB 0.101 39.040 39.000 -0.101 0.000 1.035 49 F HN 0.375 nan 8.300 nan 0.000 0.551 50 E N -0.210 120.101 120.200 0.185 0.000 2.430 50 E HA 0.675 5.023 4.350 -0.003 0.000 0.279 50 E C -1.065 175.640 176.600 0.176 0.000 1.003 50 E CA -1.003 55.464 56.400 0.111 0.000 0.801 50 E CB 2.371 32.099 29.700 0.047 0.000 1.313 50 E HN -0.034 nan 8.360 nan 0.000 0.459 51 A N 1.031 123.925 122.820 0.125 0.000 2.386 51 A HA 0.536 4.854 4.320 -0.003 0.000 0.248 51 A C -0.202 177.479 177.584 0.163 0.000 1.082 51 A CA 0.403 52.514 52.037 0.123 0.000 0.789 51 A CB 0.860 19.902 19.000 0.070 0.000 1.025 51 A HN 0.338 nan 8.150 nan 0.000 0.490 52 S N -0.332 115.441 115.700 0.121 0.000 2.597 52 S HA 0.600 5.068 4.470 -0.003 0.000 0.274 52 S C 0.138 174.749 174.600 0.017 0.000 1.132 52 S CA 0.198 58.462 58.200 0.106 0.000 0.835 52 S CB 1.012 64.335 63.200 0.205 0.000 1.092 52 S HN 0.836 nan 8.310 nan 0.000 0.457 53 T N 2.457 117.030 114.554 0.031 0.000 3.400 53 T HA 0.278 4.626 4.350 -0.003 0.000 0.228 53 T C 1.658 176.364 174.700 0.010 0.000 0.992 53 T CA 0.003 62.105 62.100 0.002 0.000 1.222 53 T CB -0.462 68.417 68.868 0.019 0.000 1.236 53 T HN 0.549 nan 8.240 nan 0.000 0.357 54 R N 1.164 121.699 120.500 0.057 0.000 2.205 54 R HA -0.135 4.203 4.340 -0.003 0.000 0.221 54 R C 2.568 178.933 176.300 0.108 0.000 1.101 54 R CA 2.469 58.616 56.100 0.078 0.000 0.869 54 R CB -1.160 29.210 30.300 0.116 0.000 0.815 54 R HN 0.342 nan 8.270 nan 0.000 0.434 55 T N 0.590 115.272 114.554 0.214 0.000 2.564 55 T HA -0.323 4.025 4.350 -0.003 0.000 0.264 55 T C 1.810 176.703 174.700 0.322 0.000 1.100 55 T CA 2.033 64.358 62.100 0.374 0.000 1.171 55 T CB -0.436 68.760 68.868 0.547 0.000 0.863 55 T HN 0.344 nan 8.240 nan 0.000 0.430 56 R N 0.543 121.014 120.500 -0.049 0.000 2.081 56 R HA -0.008 4.330 4.340 -0.003 0.000 0.235 56 R C 2.531 178.725 176.300 -0.177 0.000 1.131 56 R CA 1.248 57.037 56.100 -0.518 0.000 0.960 56 R CB -0.350 29.243 30.300 -1.179 0.000 0.856 56 R HN 0.419 nan 8.270 nan 0.000 0.436 57 L N 0.311 121.475 121.223 -0.098 0.000 2.131 57 L HA -0.080 4.258 4.340 -0.003 0.000 0.206 57 L C 2.612 179.484 176.870 0.003 0.000 1.087 57 L CA 1.226 56.038 54.840 -0.046 0.000 0.767 57 L CB -0.411 41.620 42.059 -0.047 0.000 0.917 57 L HN 0.322 nan 8.230 nan 0.000 0.441 58 S N -0.138 115.567 115.700 0.007 0.000 2.368 58 S HA -0.192 4.276 4.470 -0.003 0.000 0.225 58 S C 1.940 176.525 174.600 -0.025 0.000 1.030 58 S CA 0.954 59.128 58.200 -0.043 0.000 0.999 58 S CB -0.895 62.258 63.200 -0.078 0.000 0.844 58 S HN 0.247 nan 8.310 nan 0.000 0.459 59 F N 2.307 122.246 119.950 -0.018 0.000 2.075 59 F HA -0.105 4.420 4.527 -0.003 0.000 0.297 59 F C 3.091 178.866 175.800 -0.040 0.000 1.113 59 F CA 1.861 59.859 58.000 -0.004 0.000 1.218 59 F CB -0.340 38.693 39.000 0.055 0.000 0.984 59 F HN 0.223 nan 8.300 nan 0.000 0.472 60 Q N -0.851 119.052 119.800 0.172 0.000 2.084 60 Q HA -0.176 4.162 4.340 -0.003 0.000 0.202 60 Q C 2.086 178.123 176.000 0.063 0.000 0.978 60 Q CA 2.030 57.867 55.803 0.056 0.000 0.844 60 Q CB -0.450 28.318 28.738 0.050 0.000 0.898 60 Q HN 0.356 nan 8.270 nan 0.000 0.426 61 T N 0.413 115.021 114.554 0.090 0.000 2.746 61 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 61 T C 2.108 176.823 174.700 0.026 0.000 1.039 61 T CA 1.368 63.524 62.100 0.093 0.000 1.142 61 T CB -0.181 68.695 68.868 0.013 0.000 0.866 61 T HN 0.186 nan 8.240 nan 0.000 0.444 62 S N 1.499 117.180 115.700 -0.031 0.000 2.359 62 S HA -0.100 4.369 4.470 -0.003 0.000 0.224 62 S C 2.140 176.723 174.600 -0.028 0.000 1.035 62 S CA 1.361 59.527 58.200 -0.056 0.000 1.018 62 S CB -0.438 62.690 63.200 -0.119 0.000 0.876 62 S HN 0.456 nan 8.310 nan 0.000 0.448 63 M N 0.352 119.930 119.600 -0.038 0.000 2.108 63 M HA -0.180 4.298 4.480 -0.003 0.000 0.261 63 M C 2.062 178.261 176.300 -0.168 0.000 1.066 63 M CA 1.728 56.968 55.300 -0.100 0.000 1.107 63 M CB -0.757 31.748 32.600 -0.159 0.000 1.356 63 M HN 0.388 nan 8.290 nan 0.000 0.406 64 H N -0.335 118.744 119.070 0.015 0.000 2.389 64 H HA 0.018 4.572 4.556 -0.003 0.000 0.299 64 H C 1.944 177.271 175.328 -0.002 0.000 1.081 64 H CA 1.077 57.126 56.048 0.002 0.000 1.345 64 H CB 0.067 29.826 29.762 -0.005 0.000 1.393 64 H HN 0.240 nan 8.280 nan 0.000 0.520 65 R N 0.365 120.915 120.500 0.083 0.000 2.339 65 R HA 0.023 4.361 4.340 -0.003 0.000 0.199 65 R C 0.723 177.043 176.300 0.032 0.000 1.018 65 R CA 0.525 56.656 56.100 0.051 0.000 1.036 65 R CB 0.261 30.578 30.300 0.028 0.000 0.899 65 R HN 0.374 nan 8.270 nan 0.000 0.473 66 L N -0.993 120.240 121.223 0.018 0.000 2.808 66 L HA 0.265 4.603 4.340 -0.003 0.000 0.246 66 L C 0.912 177.783 176.870 0.002 0.000 1.153 66 L CA 0.112 54.959 54.840 0.012 0.000 0.956 66 L CB 0.901 42.967 42.059 0.011 0.000 1.270 66 L HN 0.326 nan 8.230 nan 0.000 0.528 67 G N 0.401 109.205 108.800 0.006 0.000 2.175 67 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.244 67 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.244 67 G C 0.332 175.220 174.900 -0.020 0.000 0.982 67 G CA 0.039 45.135 45.100 -0.006 0.000 0.641 67 G HN 0.450 nan 8.290 nan 0.000 0.527 68 A N -0.135 122.664 122.820 -0.035 0.000 2.286 68 A HA 0.848 5.166 4.320 -0.003 0.000 0.286 68 A C 0.586 178.131 177.584 -0.065 0.000 1.097 68 A CA 0.616 52.626 52.037 -0.044 0.000 0.821 68 A CB 0.944 19.916 19.000 -0.048 0.000 1.076 68 A HN 0.960 nan 8.150 nan 0.000 0.490 69 S N -0.535 115.149 115.700 -0.025 0.000 2.525 69 S HA 0.560 5.028 4.470 -0.003 0.000 0.290 69 S C -0.524 174.058 174.600 -0.030 0.000 1.152 69 S CA -0.491 57.709 58.200 0.000 0.000 1.072 69 S CB 1.446 64.671 63.200 0.042 0.000 1.027 69 S HN 0.556 nan 8.310 nan 0.000 0.500 70 V N 3.531 123.436 119.914 -0.014 0.000 2.495 70 V HA 0.636 4.755 4.120 -0.003 0.000 0.298 70 V C -0.081 176.018 176.094 0.009 0.000 1.031 70 V CA -0.629 61.653 62.300 -0.030 0.000 0.871 70 V CB 1.419 33.209 31.823 -0.055 0.000 0.988 70 V HN 0.759 nan 8.190 nan 0.000 0.432 71 V N 1.892 121.803 119.914 -0.006 0.000 3.074 71 V HA 1.166 5.284 4.120 -0.003 0.000 0.314 71 V C 0.175 176.241 176.094 -0.048 0.000 1.117 71 V CA 0.181 62.482 62.300 0.002 0.000 1.014 71 V CB 1.506 33.346 31.823 0.028 0.000 1.057 71 V HN 1.293 nan 8.190 nan 0.000 0.438 72 G N 0.995 109.765 108.800 -0.050 0.000 2.404 72 G HA2 0.563 4.521 3.960 -0.003 0.000 0.253 72 G HA3 0.563 4.521 3.960 -0.003 0.000 0.253 72 G C -1.517 173.335 174.900 -0.081 0.000 1.253 72 G CA -0.004 44.963 45.100 -0.221 0.000 0.917 72 G HN 2.065 nan 8.290 nan 0.000 0.480 73 F N -1.654 118.268 119.950 -0.047 0.000 2.688 73 F HA 0.703 5.229 4.527 -0.003 0.000 0.308 73 F C 0.399 176.165 175.800 -0.057 0.000 1.117 73 F CA -0.387 57.569 58.000 -0.074 0.000 0.976 73 F CB 1.422 40.344 39.000 -0.131 0.000 1.291 73 F HN 0.531 nan 8.300 nan 0.000 0.439 74 S N -1.098 114.709 115.700 0.178 0.000 2.539 74 S HA 0.266 4.735 4.470 -0.003 0.000 0.221 74 S C -0.675 174.008 174.600 0.140 0.000 0.987 74 S CA 0.085 58.363 58.200 0.130 0.000 0.929 74 S CB -0.097 63.113 63.200 0.016 0.000 0.832 74 S HN 0.737 nan 8.310 nan 0.000 0.492 75 D N 0.735 121.209 120.400 0.124 0.000 2.934 75 D HA 0.426 5.065 4.640 -0.003 0.000 0.230 75 D C 0.811 177.075 176.300 -0.060 0.000 1.204 75 D CA -0.332 53.695 54.000 0.046 0.000 0.873 75 D CB 1.881 42.694 40.800 0.021 0.000 1.645 75 D HN -0.054 nan 8.370 nan 0.000 0.502 76 S N 2.258 117.916 115.700 -0.070 0.000 2.406 76 S HA -0.033 4.435 4.470 -0.003 0.000 0.228 76 S C 2.179 176.697 174.600 -0.135 0.000 1.020 76 S CA 0.659 58.773 58.200 -0.143 0.000 0.965 76 S CB -0.415 62.846 63.200 0.101 0.000 0.798 76 S HN 0.560 nan 8.310 nan 0.000 0.488 77 A N 3.127 125.903 122.820 -0.072 0.000 1.915 77 A HA -0.226 4.092 4.320 -0.003 0.000 0.220 77 A C 1.819 179.357 177.584 -0.077 0.000 1.198 77 A CA 2.214 54.217 52.037 -0.056 0.000 0.647 77 A CB -1.100 17.879 19.000 -0.034 0.000 0.825 77 A HN 0.592 nan 8.150 nan 0.000 0.456 78 N N -0.538 118.102 118.700 -0.100 0.000 2.313 78 N HA 0.120 4.858 4.740 -0.003 0.000 0.207 78 N C 0.287 175.710 175.510 -0.144 0.000 1.141 78 N CA 0.729 53.722 53.050 -0.094 0.000 0.830 78 N CB 0.091 38.540 38.487 -0.064 0.000 1.008 78 N HN 0.707 nan 8.380 nan 0.000 0.481 79 T N -4.189 110.232 114.554 -0.222 0.000 2.897 79 T HA 0.286 4.634 4.350 -0.003 0.000 0.278 79 T C 1.261 175.882 174.700 -0.130 0.000 0.981 79 T CA -0.721 61.223 62.100 -0.260 0.000 0.973 79 T CB 1.310 69.879 68.868 -0.499 0.000 1.092 79 T HN -0.114 nan 8.240 nan 0.000 0.543 80 S N 0.025 115.673 115.700 -0.086 0.000 2.474 80 S HA -0.013 4.455 4.470 -0.003 0.000 0.235 80 S C 1.767 176.347 174.600 -0.034 0.000 0.997 80 S CA 0.377 58.552 58.200 -0.043 0.000 0.949 80 S CB -0.669 62.520 63.200 -0.018 0.000 0.766 80 S HN 0.618 nan 8.310 nan 0.000 0.517 81 L N 1.687 122.887 121.223 -0.037 0.000 2.044 81 L HA 0.028 4.366 4.340 -0.003 0.000 0.205 81 L C 2.360 179.223 176.870 -0.011 0.000 1.075 81 L CA 1.484 56.324 54.840 -0.001 0.000 0.747 81 L CB -1.045 41.054 42.059 0.067 0.000 0.903 81 L HN 0.362 nan 8.230 nan 0.000 0.435 82 G N -0.119 108.657 108.800 -0.040 0.000 2.480 82 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.216 82 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.216 82 G C 1.507 176.390 174.900 -0.029 0.000 1.200 82 G CA 0.817 45.895 45.100 -0.035 0.000 0.782 82 G HN 0.244 nan 8.290 nan 0.000 0.554 83 K N -0.040 120.339 120.400 -0.035 0.000 2.334 83 K HA 0.172 4.490 4.320 -0.003 0.000 0.195 83 K C 1.874 178.462 176.600 -0.020 0.000 1.045 83 K CA 0.418 56.690 56.287 -0.026 0.000 1.004 83 K CB 0.481 32.965 32.500 -0.028 0.000 0.837 83 K HN 0.253 nan 8.250 nan 0.000 0.510 84 K N -0.359 120.028 120.400 -0.021 0.000 2.374 84 K HA 0.131 4.449 4.320 -0.003 0.000 0.202 84 K C 0.353 176.944 176.600 -0.014 0.000 1.040 84 K CA 0.397 56.674 56.287 -0.015 0.000 1.085 84 K CB 1.105 33.597 32.500 -0.014 0.000 0.873 84 K HN 0.205 nan 8.250 nan 0.000 0.539 85 G N 3.158 111.949 108.800 -0.015 0.000 2.182 85 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.248 85 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.248 85 G C -0.286 174.603 174.900 -0.019 0.000 1.042 85 G CA 0.471 45.562 45.100 -0.016 0.000 0.775 85 G HN 0.514 nan 8.290 nan 0.000 0.501 86 E N 0.184 120.373 120.200 -0.018 0.000 2.349 86 E HA 0.584 4.932 4.350 -0.003 0.000 0.262 86 E C 0.665 177.241 176.600 -0.040 0.000 1.088 86 E CA -0.128 56.257 56.400 -0.026 0.000 0.899 86 E CB 0.624 30.312 29.700 -0.020 0.000 1.044 86 E HN 0.407 nan 8.360 nan 0.000 0.420 87 T N 0.882 115.396 114.554 -0.067 0.000 2.907 87 T HA 0.052 4.400 4.350 -0.003 0.000 0.298 87 T C 1.106 175.727 174.700 -0.131 0.000 1.017 87 T CA -0.741 61.295 62.100 -0.105 0.000 1.118 87 T CB 1.073 69.856 68.868 -0.143 0.000 0.948 87 T HN 0.579 nan 8.240 nan 0.000 0.531 88 L N 2.514 123.645 121.223 -0.153 0.000 2.051 88 L HA -0.097 4.241 4.340 -0.003 0.000 0.214 88 L C 2.665 179.384 176.870 -0.251 0.000 1.076 88 L CA 2.498 57.234 54.840 -0.174 0.000 0.758 88 L CB -1.289 40.611 42.059 -0.265 0.000 0.890 88 L HN 0.940 nan 8.230 nan 0.000 0.433 89 A N -0.946 121.611 122.820 -0.439 0.000 1.908 89 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 89 A C 1.990 179.273 177.584 -0.501 0.000 1.181 89 A CA 2.010 53.537 52.037 -0.850 0.000 0.627 89 A CB -0.852 17.381 19.000 -1.278 0.000 0.818 89 A HN 0.549 nan 8.150 nan 0.000 0.445 90 D N -0.771 119.462 120.400 -0.279 0.000 2.183 90 D HA -0.049 4.589 4.640 -0.003 0.000 0.203 90 D C 2.033 178.289 176.300 -0.073 0.000 0.969 90 D CA 1.552 55.473 54.000 -0.131 0.000 0.842 90 D CB -0.548 40.201 40.800 -0.085 0.000 0.957 90 D HN 0.432 nan 8.370 nan 0.000 0.484 91 T N 1.431 115.955 114.554 -0.051 0.000 2.622 91 T HA -0.125 4.223 4.350 -0.003 0.000 0.266 91 T C 1.948 176.665 174.700 0.028 0.000 1.047 91 T CA 0.632 62.753 62.100 0.034 0.000 1.159 91 T CB -0.086 68.860 68.868 0.129 0.000 0.863 91 T HN 0.072 nan 8.240 nan 0.000 0.422 92 I N 1.815 122.390 120.570 0.008 0.000 2.208 92 I HA -0.121 4.047 4.170 -0.003 0.000 0.245 92 I C 2.642 178.761 176.117 0.003 0.000 1.097 92 I CA 1.198 62.511 61.300 0.021 0.000 1.363 92 I CB -1.639 36.374 38.000 0.022 0.000 1.051 92 I HN 0.184 nan 8.210 nan 0.000 0.413 93 S N 1.011 116.713 115.700 0.004 0.000 2.370 93 S HA -0.130 4.338 4.470 -0.003 0.000 0.226 93 S C 2.153 176.710 174.600 -0.072 0.000 1.033 93 S CA 1.687 59.900 58.200 0.021 0.000 1.011 93 S CB -0.523 62.710 63.200 0.055 0.000 0.852 93 S HN 0.512 nan 8.310 nan 0.000 0.457 94 V N -0.048 119.787 119.914 -0.131 0.000 2.591 94 V HA 0.071 4.190 4.120 -0.003 0.000 0.249 94 V C 1.861 177.559 176.094 -0.659 0.000 1.053 94 V CA 1.099 63.222 62.300 -0.296 0.000 1.068 94 V CB -0.847 30.865 31.823 -0.184 0.000 0.689 94 V HN 0.427 nan 8.190 nan 0.000 0.462 95 I N 1.159 121.478 120.570 -0.418 0.000 2.394 95 I HA -0.169 3.999 4.170 -0.003 0.000 0.251 95 I C 2.700 178.654 176.117 -0.271 0.000 1.136 95 I CA 1.627 62.697 61.300 -0.383 0.000 1.425 95 I CB -0.353 37.611 38.000 -0.059 0.000 1.079 95 I HN 0.315 nan 8.210 nan 0.000 0.425 96 S N 0.239 115.836 115.700 -0.171 0.000 2.399 96 S HA -0.158 4.310 4.470 -0.003 0.000 0.231 96 S C 1.808 176.363 174.600 -0.076 0.000 1.022 96 S CA 1.901 60.056 58.200 -0.075 0.000 0.983 96 S CB -0.461 62.721 63.200 -0.028 0.000 0.803 96 S HN 0.622 nan 8.310 nan 0.000 0.480 97 T N -1.252 113.203 114.554 -0.166 0.000 3.317 97 T HA 0.177 4.525 4.350 -0.003 0.000 0.250 97 T C 0.628 175.436 174.700 0.179 0.000 1.106 97 T CA 0.151 62.235 62.100 -0.026 0.000 0.986 97 T CB -0.266 68.596 68.868 -0.011 0.000 1.010 97 T HN 0.373 nan 8.240 nan 0.000 0.560 98 Y N 0.472 120.791 120.300 0.032 0.000 2.723 98 Y HA 0.426 4.974 4.550 -0.003 0.000 0.272 98 Y C 1.056 176.970 175.900 0.024 0.000 1.142 98 Y CA -1.213 56.904 58.100 0.029 0.000 1.217 98 Y CB -0.200 38.279 38.460 0.033 0.000 1.391 98 Y HN 0.288 nan 8.280 nan 0.000 0.479 99 V N -1.425 118.595 119.914 0.176 0.000 3.193 99 V HA 0.502 4.620 4.120 -0.003 0.000 0.320 99 V C 0.432 176.562 176.094 0.059 0.000 1.112 99 V CA -0.603 61.757 62.300 0.101 0.000 1.026 99 V CB 1.967 33.837 31.823 0.078 0.000 1.128 99 V HN 0.107 nan 8.190 nan 0.000 0.452 100 D N 0.766 121.191 120.400 0.042 0.000 2.355 100 D HA 0.433 5.071 4.640 -0.003 0.000 0.206 100 D C 0.583 176.888 176.300 0.007 0.000 1.010 100 D CA 1.424 55.438 54.000 0.024 0.000 0.875 100 D CB 1.261 42.079 40.800 0.029 0.000 0.966 100 D HN 0.924 nan 8.370 nan 0.000 0.512 101 A N 0.538 123.363 122.820 0.009 0.000 2.574 101 A HA 0.619 4.937 4.320 -0.003 0.000 0.297 101 A C -1.428 176.151 177.584 -0.009 0.000 1.062 101 A CA -0.619 51.419 52.037 0.002 0.000 0.686 101 A CB 1.335 20.338 19.000 0.005 0.000 1.285 101 A HN 0.005 nan 8.150 nan 0.000 0.403 102 I N 1.831 122.392 120.570 -0.014 0.000 2.389 102 I HA 0.429 4.597 4.170 -0.003 0.000 0.288 102 I C -0.707 175.356 176.117 -0.090 0.000 0.999 102 I CA -0.968 60.307 61.300 -0.042 0.000 1.129 102 I CB 1.762 39.756 38.000 -0.011 0.000 1.288 102 I HN 0.305 nan 8.210 nan 0.000 0.444 103 V N 7.360 127.173 119.914 -0.169 0.000 2.427 103 V HA 0.468 4.586 4.120 -0.003 0.000 0.286 103 V C -0.036 175.907 176.094 -0.251 0.000 1.034 103 V CA -0.387 61.735 62.300 -0.297 0.000 0.893 103 V CB 1.753 33.252 31.823 -0.540 0.000 0.982 103 V HN 0.692 nan 8.190 nan 0.000 0.452 104 M N 5.915 125.355 119.600 -0.267 0.000 2.326 104 M HA 0.557 5.035 4.480 -0.003 0.000 0.292 104 M C -1.097 174.985 176.300 -0.363 0.000 1.081 104 M CA -0.618 54.544 55.300 -0.231 0.000 0.919 104 M CB 1.977 34.548 32.600 -0.048 0.000 1.634 104 M HN 0.578 nan 8.290 nan 0.000 0.451 105 R N 3.168 123.373 120.500 -0.492 0.000 2.494 105 R HA 0.478 4.816 4.340 -0.003 0.000 0.305 105 R C -1.698 174.590 176.300 -0.019 0.000 0.959 105 R CA -0.384 55.464 56.100 -0.419 0.000 0.864 105 R CB 1.254 31.113 30.300 -0.735 0.000 1.159 105 R HN 0.776 nan 8.270 nan 0.000 0.446 106 H N 5.144 124.153 119.070 -0.103 0.000 2.974 106 H HA 0.263 4.817 4.556 -0.003 0.000 0.366 106 H C -2.253 173.030 175.328 -0.074 0.000 1.155 106 H CA -1.849 54.146 56.048 -0.088 0.000 1.186 106 H CB 2.855 32.482 29.762 -0.224 0.000 1.799 106 H HN 0.353 nan 8.280 nan 0.000 0.541 107 P HA -0.054 nan 4.420 nan 0.000 0.226 107 P C -0.108 177.249 177.300 0.096 0.000 1.153 107 P CA 0.619 63.687 63.100 -0.053 0.000 0.777 107 P CB 0.876 32.495 31.700 -0.135 0.000 0.794 108 Q N 0.639 120.620 119.800 0.302 0.000 2.235 108 Q HA 0.242 4.580 4.340 -0.003 0.000 0.250 108 Q C -0.372 175.663 176.000 0.060 0.000 0.909 108 Q CA -0.192 55.689 55.803 0.131 0.000 0.910 108 Q CB 0.515 29.291 28.738 0.062 0.000 1.223 108 Q HN -0.022 nan 8.270 nan 0.000 0.432 109 E N 0.603 120.823 120.200 0.034 0.000 2.299 109 E HA 0.415 4.763 4.350 -0.003 0.000 0.272 109 E C 0.635 177.216 176.600 -0.031 0.000 1.043 109 E CA 0.948 57.357 56.400 0.017 0.000 0.895 109 E CB 0.382 30.104 29.700 0.037 0.000 1.011 109 E HN 0.779 nan 8.360 nan 0.000 0.432 110 G N 2.230 111.001 108.800 -0.049 0.000 2.184 110 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.206 110 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.206 110 G C 1.101 175.923 174.900 -0.131 0.000 0.995 110 G CA 0.262 45.316 45.100 -0.076 0.000 0.651 110 G HN 0.635 nan 8.290 nan 0.000 0.511 111 A N 0.576 123.275 122.820 -0.202 0.000 1.883 111 A HA 0.315 4.633 4.320 -0.003 0.000 0.217 111 A C 2.817 180.258 177.584 -0.238 0.000 1.186 111 A CA 2.982 54.803 52.037 -0.360 0.000 0.624 111 A CB -0.875 17.750 19.000 -0.625 0.000 0.822 111 A HN 1.795 nan 8.150 nan 0.000 0.444 112 A N -0.582 122.150 122.820 -0.147 0.000 1.930 112 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 112 A C 2.217 179.736 177.584 -0.108 0.000 1.175 112 A CA 1.750 53.724 52.037 -0.105 0.000 0.627 112 A CB -0.436 18.526 19.000 -0.064 0.000 0.815 112 A HN 0.560 nan 8.150 nan 0.000 0.443 113 R N -0.611 119.832 120.500 -0.095 0.000 2.075 113 R HA -0.056 4.282 4.340 -0.003 0.000 0.232 113 R C 2.055 178.305 176.300 -0.083 0.000 1.126 113 R CA 1.258 57.301 56.100 -0.095 0.000 0.963 113 R CB -0.332 29.926 30.300 -0.069 0.000 0.858 113 R HN 0.418 nan 8.270 nan 0.000 0.435 114 L N 0.660 121.842 121.223 -0.069 0.000 2.042 114 L HA -0.131 4.207 4.340 -0.003 0.000 0.210 114 L C 2.086 179.006 176.870 0.083 0.000 1.076 114 L CA 2.374 57.213 54.840 -0.001 0.000 0.749 114 L CB -1.264 40.741 42.059 -0.089 0.000 0.893 114 L HN 0.386 nan 8.230 nan 0.000 0.432 115 A N -0.655 122.152 122.820 -0.021 0.000 1.969 115 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 115 A C 2.261 179.837 177.584 -0.013 0.000 1.169 115 A CA 2.002 54.048 52.037 0.015 0.000 0.635 115 A CB -0.933 18.042 19.000 -0.042 0.000 0.810 115 A HN 0.646 nan 8.150 nan 0.000 0.445 116 T N -1.312 113.136 114.554 -0.176 0.000 2.833 116 T HA -0.177 4.171 4.350 -0.003 0.000 0.269 116 T C 1.475 176.049 174.700 -0.209 0.000 1.054 116 T CA 1.496 63.359 62.100 -0.395 0.000 1.135 116 T CB -0.511 67.932 68.868 -0.709 0.000 0.869 116 T HN 0.655 nan 8.240 nan 0.000 0.466 117 E N 0.522 120.629 120.200 -0.154 0.000 2.110 117 E HA -0.052 4.296 4.350 -0.003 0.000 0.193 117 E C 1.455 177.764 176.600 -0.485 0.000 0.988 117 E CA 1.076 57.278 56.400 -0.330 0.000 0.804 117 E CB -0.268 29.148 29.700 -0.473 0.000 0.745 117 E HN 0.657 nan 8.360 nan 0.000 0.458 118 F N 0.484 120.391 119.950 -0.071 0.000 2.721 118 F HA 0.065 4.590 4.527 -0.003 0.000 0.301 118 F C 2.256 178.031 175.800 -0.042 0.000 1.096 118 F CA 0.310 58.278 58.000 -0.052 0.000 1.308 118 F CB 0.267 39.234 39.000 -0.055 0.000 1.086 118 F HN -0.095 nan 8.300 nan 0.000 0.587 119 S N -0.859 114.892 115.700 0.085 0.000 2.607 119 S HA 0.341 4.810 4.470 -0.003 0.000 0.224 119 S C 1.816 176.448 174.600 0.052 0.000 0.969 119 S CA 0.329 58.571 58.200 0.069 0.000 0.927 119 S CB -0.739 62.508 63.200 0.078 0.000 0.772 119 S HN 0.547 nan 8.310 nan 0.000 0.533 120 G N 3.839 112.653 108.800 0.023 0.000 2.601 120 G HA2 -0.454 3.504 3.960 -0.003 0.000 0.306 120 G HA3 -0.454 3.504 3.960 -0.003 0.000 0.306 120 G C 0.619 175.538 174.900 0.031 0.000 1.172 120 G CA 0.426 45.531 45.100 0.009 0.000 0.966 120 G HN 0.690 nan 8.290 nan 0.000 0.542 121 N N 0.709 119.418 118.700 0.015 0.000 2.280 121 N HA 0.173 4.911 4.740 -0.003 0.000 0.192 121 N C 0.680 176.175 175.510 -0.025 0.000 1.109 121 N CA 0.895 53.938 53.050 -0.011 0.000 0.855 121 N CB 0.536 39.007 38.487 -0.026 0.000 0.974 121 N HN 0.588 nan 8.380 nan 0.000 0.482 122 V N 2.779 122.707 119.914 0.023 0.000 2.530 122 V HA 0.284 4.402 4.120 -0.003 0.000 0.282 122 V C -2.158 173.975 176.094 0.064 0.000 1.048 122 V CA -1.331 60.978 62.300 0.015 0.000 0.997 122 V CB 1.252 33.093 31.823 0.029 0.000 0.987 122 V HN 0.064 nan 8.190 nan 0.000 0.477 123 P HA 0.290 nan 4.420 nan 0.000 0.278 123 P C -0.890 176.502 177.300 0.153 0.000 1.238 123 P CA -0.240 62.861 63.100 0.001 0.000 0.794 123 P CB 0.904 32.532 31.700 -0.119 0.000 0.955 124 V N 4.499 124.627 119.914 0.356 0.000 2.398 124 V HA 0.301 4.420 4.120 -0.003 0.000 0.286 124 V C -0.212 175.954 176.094 0.120 0.000 1.026 124 V CA -0.550 61.843 62.300 0.154 0.000 0.868 124 V CB 1.213 33.060 31.823 0.040 0.000 0.982 124 V HN 0.320 nan 8.190 nan 0.000 0.443 125 L N 4.231 125.477 121.223 0.039 0.000 2.313 125 L HA 0.488 4.826 4.340 -0.003 0.000 0.283 125 L C 0.073 176.947 176.870 0.008 0.000 1.013 125 L CA -0.489 54.384 54.840 0.056 0.000 0.816 125 L CB 1.252 43.352 42.059 0.069 0.000 1.236 125 L HN 0.605 nan 8.230 nan 0.000 0.419 126 N N 2.197 120.931 118.700 0.057 0.000 2.420 126 N HA 0.251 4.989 4.740 -0.003 0.000 0.262 126 N C 0.499 176.057 175.510 0.080 0.000 1.144 126 N CA 0.078 53.148 53.050 0.033 0.000 0.952 126 N CB 1.608 40.129 38.487 0.057 0.000 1.081 126 N HN 0.715 nan 8.380 nan 0.000 0.480 127 A N 2.351 125.146 122.820 -0.042 0.000 2.308 127 A HA 0.472 4.790 4.320 -0.003 0.000 0.217 127 A C 0.680 178.167 177.584 -0.162 0.000 1.216 127 A CA 0.418 52.455 52.037 -0.001 0.000 0.864 127 A CB -0.433 18.435 19.000 -0.220 0.000 0.902 127 A HN 0.852 nan 8.150 nan 0.000 0.499 128 G N 1.095 109.799 108.800 -0.161 0.000 2.414 128 G HA2 0.320 4.278 3.960 -0.003 0.000 0.213 128 G HA3 0.320 4.278 3.960 -0.003 0.000 0.213 128 G C -1.503 173.339 174.900 -0.097 0.000 1.444 128 G CA -0.238 44.728 45.100 -0.223 0.000 1.076 128 G HN 0.345 nan 8.290 nan 0.000 0.638 129 D N 2.019 122.403 120.400 -0.027 0.000 2.485 129 D HA 0.559 5.197 4.640 -0.003 0.000 0.229 129 D C 1.231 177.551 176.300 0.033 0.000 1.101 129 D CA 0.487 54.489 54.000 0.005 0.000 0.906 129 D CB 0.629 41.425 40.800 -0.006 0.000 1.019 129 D HN 1.745 nan 8.370 nan 0.000 0.516 130 G N 2.906 111.728 108.800 0.037 0.000 2.550 130 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.277 130 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.277 130 G C 0.576 175.517 174.900 0.068 0.000 1.190 130 G CA 0.458 45.591 45.100 0.055 0.000 0.971 130 G HN 1.036 nan 8.290 nan 0.000 0.559 131 S N 0.838 116.614 115.700 0.127 0.000 2.618 131 S HA 0.320 4.789 4.470 -0.003 0.000 0.242 131 S C 1.057 175.766 174.600 0.181 0.000 0.972 131 S CA 0.858 59.154 58.200 0.159 0.000 1.004 131 S CB 0.533 63.941 63.200 0.347 0.000 0.778 131 S HN 0.806 nan 8.310 nan 0.000 0.459 132 N N 1.658 120.454 118.700 0.160 0.000 2.349 132 N HA 0.110 4.848 4.740 -0.003 0.000 0.202 132 N C 0.119 175.763 175.510 0.223 0.000 1.041 132 N CA 0.898 54.086 53.050 0.230 0.000 0.970 132 N CB 0.171 38.736 38.487 0.131 0.000 1.173 132 N HN 0.254 nan 8.380 nan 0.000 0.493 133 Q N -0.756 119.132 119.800 0.147 0.000 2.433 133 Q HA 0.242 4.581 4.340 -0.003 0.000 0.279 133 Q C -1.314 174.796 176.000 0.183 0.000 1.105 133 Q CA -0.480 55.420 55.803 0.162 0.000 0.815 133 Q CB 1.939 30.759 28.738 0.136 0.000 1.403 133 Q HN 0.508 nan 8.270 nan 0.000 0.435 134 H N 1.833 120.958 119.070 0.090 0.000 2.661 134 H HA 0.246 4.801 4.556 -0.003 0.000 0.243 134 H C -2.225 173.174 175.328 0.118 0.000 1.410 134 H CA -1.947 54.163 56.048 0.104 0.000 1.509 134 H CB 0.733 30.557 29.762 0.104 0.000 1.761 134 H HN 0.262 nan 8.280 nan 0.000 0.576 135 P HA -0.091 nan 4.420 nan 0.000 0.222 135 P C 1.391 178.760 177.300 0.116 0.000 1.153 135 P CA 1.196 64.388 63.100 0.154 0.000 0.798 135 P CB 0.244 32.033 31.700 0.149 0.000 0.796 136 T N -2.067 112.582 114.554 0.158 0.000 2.746 136 T HA -0.210 4.138 4.350 -0.003 0.000 0.267 136 T C 2.088 176.763 174.700 -0.042 0.000 1.039 136 T CA 1.296 63.458 62.100 0.104 0.000 1.142 136 T CB -0.996 68.044 68.868 0.287 0.000 0.866 136 T HN 0.022 nan 8.240 nan 0.000 0.444 137 Q N 1.447 121.084 119.800 -0.271 0.000 2.030 137 Q HA -0.094 4.244 4.340 -0.003 0.000 0.204 137 Q C 2.461 178.428 176.000 -0.055 0.000 0.986 137 Q CA 2.381 58.000 55.803 -0.306 0.000 0.843 137 Q CB -1.209 27.130 28.738 -0.664 0.000 0.904 137 Q HN 0.572 nan 8.270 nan 0.000 0.420 138 T N 0.952 115.492 114.554 -0.025 0.000 2.699 138 T HA -0.165 4.183 4.350 -0.003 0.000 0.268 138 T C 1.698 176.450 174.700 0.086 0.000 1.036 138 T CA 1.529 63.658 62.100 0.049 0.000 1.147 138 T CB -0.328 68.577 68.868 0.060 0.000 0.862 138 T HN 0.232 nan 8.240 nan 0.000 0.446 139 L N 0.631 121.901 121.223 0.080 0.000 2.083 139 L HA -0.081 4.257 4.340 -0.003 0.000 0.209 139 L C 2.413 179.358 176.870 0.124 0.000 1.083 139 L CA 1.044 55.945 54.840 0.100 0.000 0.752 139 L CB -0.653 41.447 42.059 0.069 0.000 0.899 139 L HN 0.343 nan 8.230 nan 0.000 0.433 140 L N -3.290 117.989 121.223 0.093 0.000 2.179 140 L HA 0.003 4.341 4.340 -0.003 0.000 0.208 140 L C 1.844 178.855 176.870 0.234 0.000 1.096 140 L CA 1.389 56.318 54.840 0.148 0.000 0.779 140 L CB -0.869 41.237 42.059 0.078 0.000 0.922 140 L HN 0.008 nan 8.230 nan 0.000 0.443 141 D N 0.996 121.516 120.400 0.200 0.000 2.117 141 D HA -0.129 4.509 4.640 -0.003 0.000 0.197 141 D C 2.384 178.802 176.300 0.196 0.000 0.987 141 D CA 1.665 55.807 54.000 0.237 0.000 0.829 141 D CB -0.255 40.699 40.800 0.257 0.000 0.961 141 D HN 0.402 nan 8.370 nan 0.000 0.460 142 L N -0.274 121.046 121.223 0.161 0.000 2.141 142 L HA -0.116 4.223 4.340 -0.003 0.000 0.209 142 L C 2.368 179.328 176.870 0.150 0.000 1.094 142 L CA 0.577 55.483 54.840 0.110 0.000 0.763 142 L CB -0.342 41.783 42.059 0.111 0.000 0.908 142 L HN -0.030 nan 8.230 nan 0.000 0.437 143 F N 0.853 120.846 119.950 0.071 0.000 2.113 143 F HA -0.241 4.285 4.527 -0.002 0.000 0.297 143 F C 2.514 178.369 175.800 0.091 0.000 1.103 143 F CA 2.055 60.103 58.000 0.080 0.000 1.248 143 F CB -0.209 38.857 39.000 0.111 0.000 0.999 143 F HN -0.071 nan 8.300 nan 0.000 0.475 144 T N 1.586 116.279 114.554 0.232 0.000 2.746 144 T HA -0.196 4.152 4.350 -0.003 0.000 0.267 144 T C 2.081 176.797 174.700 0.026 0.000 1.039 144 T CA 1.939 64.136 62.100 0.162 0.000 1.142 144 T CB -0.517 68.541 68.868 0.316 0.000 0.866 144 T HN 0.276 nan 8.240 nan 0.000 0.444 145 I N 1.000 121.589 120.570 0.030 0.000 2.226 145 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 145 I C 2.917 178.966 176.117 -0.113 0.000 1.100 145 I CA 1.431 62.709 61.300 -0.036 0.000 1.374 145 I CB -0.459 37.533 38.000 -0.014 0.000 1.057 145 I HN 0.321 nan 8.210 nan 0.000 0.413 146 Q N 0.932 120.653 119.800 -0.132 0.000 2.079 146 Q HA -0.278 4.061 4.340 -0.003 0.000 0.200 146 Q C 2.270 178.148 176.000 -0.204 0.000 0.974 146 Q CA 1.597 57.299 55.803 -0.168 0.000 0.840 146 Q CB -0.130 28.515 28.738 -0.156 0.000 0.898 146 Q HN 0.515 nan 8.270 nan 0.000 0.430 147 Q N -0.207 119.432 119.800 -0.268 0.000 2.226 147 Q HA -0.150 4.188 4.340 -0.003 0.000 0.204 147 Q C 1.624 177.493 176.000 -0.218 0.000 0.975 147 Q CA 1.966 57.602 55.803 -0.277 0.000 0.866 147 Q CB 0.114 28.650 28.738 -0.337 0.000 0.915 147 Q HN 0.585 nan 8.270 nan 0.000 0.440 148 T N -2.433 111.977 114.554 -0.240 0.000 2.988 148 T HA 0.074 4.422 4.350 -0.003 0.000 0.240 148 T C 1.307 175.866 174.700 -0.234 0.000 1.014 148 T CA 0.212 62.118 62.100 -0.323 0.000 1.155 148 T CB -0.083 68.483 68.868 -0.504 0.000 0.872 148 T HN 0.116 nan 8.240 nan 0.000 0.440 149 E N 1.379 121.469 120.200 -0.183 0.000 2.489 149 E HA 0.274 4.622 4.350 -0.003 0.000 0.193 149 E C 1.776 178.301 176.600 -0.124 0.000 1.057 149 E CA 0.622 56.938 56.400 -0.141 0.000 0.866 149 E CB -0.087 29.544 29.700 -0.115 0.000 0.916 149 E HN 0.759 nan 8.360 nan 0.000 0.500 150 G N 2.451 111.171 108.800 -0.133 0.000 2.396 150 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.242 150 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.242 150 G C 0.588 175.424 174.900 -0.106 0.000 1.069 150 G CA 0.730 45.763 45.100 -0.111 0.000 0.633 150 G HN 0.437 nan 8.290 nan 0.000 0.517 151 R N -0.865 119.564 120.500 -0.117 0.000 2.855 151 R HA 0.834 5.172 4.340 -0.003 0.000 0.266 151 R C 0.135 176.320 176.300 -0.192 0.000 1.034 151 R CA -0.959 55.066 56.100 -0.125 0.000 0.944 151 R CB 0.711 30.955 30.300 -0.092 0.000 1.219 151 R HN 0.219 nan 8.270 nan 0.000 0.474 152 L N 0.024 121.084 121.223 -0.272 0.000 2.906 152 L HA 0.372 4.710 4.340 -0.003 0.000 0.255 152 L C -0.931 175.667 176.870 -0.453 0.000 1.166 152 L CA 0.006 54.536 54.840 -0.516 0.000 0.977 152 L CB 0.493 41.935 42.059 -1.028 0.000 1.313 152 L HN 0.678 nan 8.230 nan 0.000 0.549 153 D N -0.819 119.469 120.400 -0.187 0.000 2.575 153 D HA 0.288 4.926 4.640 -0.003 0.000 0.236 153 D C -0.331 175.916 176.300 -0.089 0.000 1.075 153 D CA -0.547 53.426 54.000 -0.046 0.000 0.860 153 D CB 0.995 41.834 40.800 0.064 0.000 1.475 153 D HN -0.070 nan 8.370 nan 0.000 0.474 154 N N 0.109 118.746 118.700 -0.104 0.000 2.714 154 N HA -0.192 4.546 4.740 -0.003 0.000 0.253 154 N C -1.242 174.158 175.510 -0.184 0.000 1.024 154 N CA 0.186 53.146 53.050 -0.150 0.000 0.726 154 N CB -0.906 37.523 38.487 -0.097 0.000 0.908 154 N HN 0.315 nan 8.380 nan 0.000 0.542 155 L N 0.170 121.255 121.223 -0.229 0.000 2.330 155 L HA 0.440 4.778 4.340 -0.003 0.000 0.271 155 L C 0.463 177.158 176.870 -0.291 0.000 1.013 155 L CA -0.868 53.855 54.840 -0.196 0.000 0.816 155 L CB 1.204 43.165 42.059 -0.162 0.000 1.287 155 L HN 0.226 nan 8.230 nan 0.000 0.435 156 H N 2.070 121.093 119.070 -0.078 0.000 2.556 156 H HA 0.371 4.925 4.556 -0.003 0.000 0.310 156 H C -1.021 174.322 175.328 0.026 0.000 1.057 156 H CA -0.277 55.772 56.048 0.002 0.000 1.264 156 H CB 1.732 31.573 29.762 0.133 0.000 1.404 156 H HN 0.154 nan 8.280 nan 0.000 0.462 157 V N 3.134 123.083 119.914 0.058 0.000 2.376 157 V HA 0.410 4.529 4.120 -0.003 0.000 0.287 157 V C 0.179 176.457 176.094 0.307 0.000 1.015 157 V CA -0.875 61.508 62.300 0.137 0.000 0.834 157 V CB 1.308 33.161 31.823 0.051 0.000 1.001 157 V HN 0.838 nan 8.190 nan 0.000 0.428 158 A N 6.746 129.752 122.820 0.310 0.000 2.276 158 A HA 0.893 5.211 4.320 -0.003 0.000 0.316 158 A C -0.377 177.391 177.584 0.307 0.000 1.229 158 A CA -0.499 51.725 52.037 0.311 0.000 0.851 158 A CB 0.722 19.824 19.000 0.170 0.000 1.165 158 A HN 0.815 nan 8.150 nan 0.000 0.513 159 M N 3.229 123.048 119.600 0.365 0.000 2.181 159 M HA 0.397 4.875 4.480 -0.003 0.000 0.323 159 M C -1.175 175.272 176.300 0.245 0.000 1.004 159 M CA -0.495 55.014 55.300 0.349 0.000 0.941 159 M CB 1.843 34.663 32.600 0.367 0.000 1.579 159 M HN 0.368 nan 8.290 nan 0.000 0.427 160 V N 2.690 122.705 119.914 0.168 0.000 2.448 160 V HA 0.974 5.092 4.120 -0.003 0.000 0.295 160 V C 0.472 176.636 176.094 0.117 0.000 1.025 160 V CA -0.129 62.203 62.300 0.052 0.000 0.859 160 V CB 0.989 32.826 31.823 0.023 0.000 0.988 160 V HN 1.142 nan 8.190 nan 0.000 0.431 161 G N 4.351 113.251 108.800 0.167 0.000 2.250 161 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.189 161 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.189 161 G C -1.015 174.015 174.900 0.216 0.000 1.298 161 G CA -0.086 45.171 45.100 0.261 0.000 1.246 161 G HN 0.736 nan 8.290 nan 0.000 0.513 162 D N 1.708 122.211 120.400 0.171 0.000 2.468 162 D HA 0.523 5.161 4.640 -0.003 0.000 0.218 162 D C 1.707 178.074 176.300 0.111 0.000 1.155 162 D CA -0.342 53.755 54.000 0.162 0.000 0.924 162 D CB 0.092 41.006 40.800 0.190 0.000 1.029 162 D HN 0.382 nan 8.370 nan 0.000 0.515 163 L N 2.826 124.087 121.223 0.063 0.000 2.446 163 L HA 0.084 4.422 4.340 -0.003 0.000 0.219 163 L C 2.327 179.219 176.870 0.037 0.000 1.116 163 L CA 0.168 55.005 54.840 -0.004 0.000 0.844 163 L CB -0.133 41.856 42.059 -0.118 0.000 0.970 163 L HN 0.324 nan 8.230 nan 0.000 0.457 164 K N 0.514 120.915 120.400 0.002 0.000 2.097 164 K HA -0.154 4.164 4.320 -0.003 0.000 0.205 164 K C 1.178 177.728 176.600 -0.084 0.000 1.050 164 K CA 1.567 57.789 56.287 -0.107 0.000 0.938 164 K CB 0.118 32.438 32.500 -0.301 0.000 0.718 164 K HN 0.256 nan 8.250 nan 0.000 0.442 165 Y N -0.860 119.498 120.300 0.096 0.000 2.500 165 Y HA 0.284 4.832 4.550 -0.003 0.000 0.246 165 Y C 0.773 176.587 175.900 -0.143 0.000 1.146 165 Y CA -0.348 57.767 58.100 0.026 0.000 1.230 165 Y CB 1.020 39.505 38.460 0.041 0.000 1.214 165 Y HN -0.025 nan 8.280 nan 0.000 0.526 166 G N 1.597 110.333 108.800 -0.107 0.000 2.716 166 G HA2 0.137 4.095 3.960 -0.003 0.000 0.296 166 G HA3 0.137 4.095 3.960 -0.003 0.000 0.296 166 G C 0.979 175.581 174.900 -0.497 0.000 0.811 166 G CA -0.489 44.510 45.100 -0.168 0.000 1.758 166 G HN 0.527 nan 8.290 nan 0.000 0.512 167 R N 1.144 121.460 120.500 -0.308 0.000 2.133 167 R HA -0.211 4.127 4.340 -0.003 0.000 0.247 167 R C 2.309 178.602 176.300 -0.013 0.000 1.151 167 R CA 2.094 58.086 56.100 -0.180 0.000 0.971 167 R CB -1.277 29.032 30.300 0.015 0.000 0.866 167 R HN 0.462 nan 8.270 nan 0.000 0.447 168 T N 0.356 114.959 114.554 0.081 0.000 2.652 168 T HA -0.149 4.199 4.350 -0.003 0.000 0.267 168 T C 2.179 176.901 174.700 0.037 0.000 1.039 168 T CA 1.772 63.958 62.100 0.143 0.000 1.153 168 T CB -0.879 68.146 68.868 0.263 0.000 0.863 168 T HN 0.265 nan 8.240 nan 0.000 0.428 169 V N 0.110 120.022 119.914 -0.004 0.000 2.453 169 V HA -0.114 4.004 4.120 -0.003 0.000 0.247 169 V C 2.457 178.526 176.094 -0.040 0.000 1.048 169 V CA 1.657 63.909 62.300 -0.079 0.000 1.049 169 V CB -1.651 30.148 31.823 -0.039 0.000 0.672 169 V HN 0.618 nan 8.190 nan 0.000 0.457 170 H N 1.414 120.418 119.070 -0.110 0.000 2.289 170 H HA -0.157 4.397 4.556 -0.003 0.000 0.294 170 H C 2.669 177.952 175.328 -0.075 0.000 1.095 170 H CA 1.746 57.718 56.048 -0.126 0.000 1.256 170 H CB -0.128 29.617 29.762 -0.028 0.000 1.359 170 H HN 0.499 nan 8.280 nan 0.000 0.487 171 S N 0.635 116.406 115.700 0.117 0.000 2.371 171 S HA -0.110 4.359 4.470 -0.003 0.000 0.224 171 S C 2.155 176.777 174.600 0.036 0.000 1.029 171 S CA 0.779 59.030 58.200 0.085 0.000 0.978 171 S CB -0.264 63.001 63.200 0.109 0.000 0.833 171 S HN 0.154 nan 8.310 nan 0.000 0.466 172 L N 1.992 123.206 121.223 -0.014 0.000 2.093 172 L HA -0.067 4.272 4.340 -0.003 0.000 0.208 172 L C 2.194 179.054 176.870 -0.017 0.000 1.085 172 L CA 1.739 56.555 54.840 -0.040 0.000 0.755 172 L CB -1.233 40.709 42.059 -0.195 0.000 0.904 172 L HN 0.215 nan 8.230 nan 0.000 0.435 173 T N -0.824 113.665 114.554 -0.108 0.000 2.788 173 T HA -0.199 4.149 4.350 -0.003 0.000 0.268 173 T C 1.786 176.431 174.700 -0.092 0.000 1.044 173 T CA 1.642 63.610 62.100 -0.220 0.000 1.139 173 T CB -0.185 68.420 68.868 -0.437 0.000 0.867 173 T HN 0.499 nan 8.240 nan 0.000 0.454 174 Q N 0.618 120.393 119.800 -0.043 0.000 2.119 174 Q HA 0.053 4.391 4.340 -0.003 0.000 0.201 174 Q C 2.734 178.784 176.000 0.083 0.000 0.972 174 Q CA 1.270 57.082 55.803 0.015 0.000 0.847 174 Q CB -0.282 28.473 28.738 0.029 0.000 0.903 174 Q HN 0.561 nan 8.270 nan 0.000 0.433 175 A N 0.927 123.817 122.820 0.118 0.000 1.873 175 A HA -0.104 4.215 4.320 -0.003 0.000 0.215 175 A C 2.013 179.794 177.584 0.327 0.000 1.186 175 A CA 0.949 53.102 52.037 0.193 0.000 0.616 175 A CB -0.540 18.580 19.000 0.200 0.000 0.823 175 A HN 0.271 nan 8.150 nan 0.000 0.442 176 L N -0.644 120.783 121.223 0.340 0.000 2.376 176 L HA -0.060 4.278 4.340 -0.003 0.000 0.219 176 L C 2.692 179.823 176.870 0.434 0.000 1.133 176 L CA 0.604 55.709 54.840 0.442 0.000 0.816 176 L CB -0.248 42.053 42.059 0.403 0.000 0.933 176 L HN 0.417 nan 8.230 nan 0.000 0.449 177 A N -0.217 122.807 122.820 0.340 0.000 2.209 177 A HA -0.103 4.215 4.320 -0.003 0.000 0.212 177 A C 1.974 179.646 177.584 0.146 0.000 1.158 177 A CA 0.827 53.022 52.037 0.263 0.000 0.742 177 A CB -0.265 18.839 19.000 0.173 0.000 0.790 177 A HN 0.326 nan 8.150 nan 0.000 0.472 178 K N -1.189 119.270 120.400 0.098 0.000 2.444 178 K HA 0.227 4.545 4.320 -0.003 0.000 0.193 178 K C -0.854 175.559 176.600 -0.310 0.000 1.024 178 K CA 0.068 56.282 56.287 -0.121 0.000 1.077 178 K CB 0.100 32.455 32.500 -0.241 0.000 0.833 178 K HN 0.477 nan 8.250 nan 0.000 0.517 179 F N 0.821 120.793 119.950 0.037 0.000 2.556 179 F HA 0.217 4.742 4.527 -0.003 0.000 0.327 179 F C 0.389 176.186 175.800 -0.005 0.000 1.059 179 F CA -1.424 56.583 58.000 0.012 0.000 0.953 179 F CB 0.975 39.976 39.000 0.002 0.000 1.227 179 F HN -0.160 nan 8.300 nan 0.000 0.478 180 D N 0.874 121.375 120.400 0.168 0.000 2.425 180 D HA 0.252 4.890 4.640 -0.003 0.000 0.247 180 D C 0.866 177.180 176.300 0.024 0.000 1.147 180 D CA 0.842 54.884 54.000 0.070 0.000 0.879 180 D CB 0.967 41.796 40.800 0.047 0.000 1.179 180 D HN 0.855 nan 8.370 nan 0.000 0.456 181 G N 2.617 111.410 108.800 -0.011 0.000 2.356 181 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.296 181 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.296 181 G C 0.123 174.930 174.900 -0.156 0.000 1.022 181 G CA -0.200 44.858 45.100 -0.070 0.000 0.961 181 G HN 0.486 nan 8.290 nan 0.000 0.510 182 N N -0.365 118.229 118.700 -0.177 0.000 2.499 182 N HA 0.539 5.277 4.740 -0.003 0.000 0.281 182 N C 0.316 175.501 175.510 -0.541 0.000 1.098 182 N CA -0.366 52.460 53.050 -0.374 0.000 0.979 182 N CB 1.334 39.592 38.487 -0.382 0.000 1.121 182 N HN 0.375 nan 8.380 nan 0.000 0.466 183 R N 1.657 121.749 120.500 -0.679 0.000 2.445 183 R HA 0.464 4.802 4.340 -0.003 0.000 0.308 183 R C -1.442 174.341 176.300 -0.862 0.000 0.961 183 R CA -0.349 55.358 56.100 -0.656 0.000 0.862 183 R CB 0.271 30.226 30.300 -0.574 0.000 1.144 183 R HN 0.409 nan 8.270 nan 0.000 0.447 184 F N 4.167 123.785 119.950 -0.554 0.000 2.495 184 F HA 0.456 4.982 4.527 -0.002 0.000 0.327 184 F C -0.673 174.553 175.800 -0.956 0.000 1.103 184 F CA -0.606 56.972 58.000 -0.703 0.000 0.949 184 F CB 1.582 40.146 39.000 -0.726 0.000 1.142 184 F HN 0.424 nan 8.300 nan 0.000 0.457 185 Y N 2.981 123.161 120.300 -0.199 0.000 2.326 185 Y HA 0.473 5.021 4.550 -0.004 0.000 0.329 185 Y C -0.972 174.927 175.900 -0.002 0.000 0.973 185 Y CA -1.092 56.992 58.100 -0.026 0.000 1.162 185 Y CB 1.286 39.775 38.460 0.049 0.000 1.147 185 Y HN 0.400 nan 8.280 nan 0.000 0.456 186 F N 4.559 124.723 119.950 0.358 0.000 2.426 186 F HA 0.585 5.111 4.527 -0.002 0.000 0.348 186 F C -0.268 175.598 175.800 0.111 0.000 1.124 186 F CA -0.893 57.209 58.000 0.169 0.000 1.008 186 F CB 1.244 40.289 39.000 0.076 0.000 1.139 186 F HN 0.259 nan 8.300 nan 0.000 0.452 187 I N 3.920 124.587 120.570 0.161 0.000 2.437 187 I HA 0.614 4.782 4.170 -0.003 0.000 0.279 187 I C -0.365 175.592 176.117 -0.266 0.000 1.028 187 I CA -0.226 60.983 61.300 -0.151 0.000 1.142 187 I CB 1.105 38.890 38.000 -0.359 0.000 1.266 187 I HN 0.661 nan 8.210 nan 0.000 0.461 188 A N 7.009 129.806 122.820 -0.039 0.000 2.527 188 A HA 0.945 5.263 4.320 -0.003 0.000 0.293 188 A C -2.868 174.936 177.584 0.366 0.000 1.117 188 A CA -1.590 50.557 52.037 0.182 0.000 0.723 188 A CB 1.359 20.430 19.000 0.117 0.000 1.313 188 A HN 0.339 nan 8.150 nan 0.000 0.411 189 P HA 0.191 nan 4.420 nan 0.000 0.272 189 P C 0.041 177.436 177.300 0.159 0.000 1.230 189 P CA -0.279 62.974 63.100 0.255 0.000 0.788 189 P CB 0.589 32.392 31.700 0.172 0.000 0.949 190 D N 1.344 121.815 120.400 0.119 0.000 2.106 190 D HA -0.221 4.417 4.640 -0.003 0.000 0.191 190 D C 1.740 178.072 176.300 0.054 0.000 0.997 190 D CA 1.928 55.975 54.000 0.078 0.000 0.834 190 D CB -0.340 40.499 40.800 0.066 0.000 0.956 190 D HN 0.392 nan 8.370 nan 0.000 0.448 191 A N 0.560 123.417 122.820 0.061 0.000 2.076 191 A HA -0.104 4.214 4.320 -0.003 0.000 0.220 191 A C 1.897 179.509 177.584 0.046 0.000 1.160 191 A CA 0.958 53.026 52.037 0.051 0.000 0.653 191 A CB -0.290 18.750 19.000 0.067 0.000 0.801 191 A HN 0.242 nan 8.150 nan 0.000 0.455 192 L N -0.844 120.418 121.223 0.066 0.000 3.288 192 L HA 0.380 4.718 4.340 -0.003 0.000 0.293 192 L C 0.656 177.541 176.870 0.025 0.000 1.294 192 L CA -0.462 54.415 54.840 0.060 0.000 1.006 192 L CB 0.205 42.351 42.059 0.144 0.000 1.407 192 L HN 0.313 nan 8.230 nan 0.000 0.592 193 A N 0.525 123.338 122.820 -0.011 0.000 2.346 193 A HA 0.400 4.718 4.320 -0.003 0.000 0.252 193 A C 0.183 177.677 177.584 -0.149 0.000 1.089 193 A CA -0.388 51.620 52.037 -0.048 0.000 0.797 193 A CB 0.332 19.314 19.000 -0.030 0.000 1.047 193 A HN 0.301 nan 8.150 nan 0.000 0.494 194 M N 1.226 120.672 119.600 -0.256 0.000 2.260 194 M HA 0.258 4.737 4.480 -0.003 0.000 0.348 194 M C -2.300 173.735 176.300 -0.442 0.000 1.342 194 M CA -1.608 53.426 55.300 -0.442 0.000 1.040 194 M CB -0.395 31.727 32.600 -0.797 0.000 1.810 194 M HN 0.274 nan 8.290 nan 0.000 0.453 195 P HA 0.013 nan 4.420 nan 0.000 0.265 195 P C -0.011 176.981 177.300 -0.513 0.000 1.193 195 P CA 0.094 62.892 63.100 -0.504 0.000 0.765 195 P CB 0.571 31.841 31.700 -0.715 0.000 0.823 196 E N 3.237 123.271 120.200 -0.277 0.000 2.114 196 E HA -0.261 4.087 4.350 -0.003 0.000 0.199 196 E C 1.517 178.002 176.600 -0.190 0.000 1.008 196 E CA 1.974 58.256 56.400 -0.198 0.000 0.810 196 E CB -0.867 28.795 29.700 -0.065 0.000 0.739 196 E HN 0.655 nan 8.360 nan 0.000 0.456 197 Y N -1.075 119.110 120.300 -0.191 0.000 2.274 197 Y HA -0.081 4.467 4.550 -0.003 0.000 0.290 197 Y C 1.914 177.699 175.900 -0.191 0.000 1.145 197 Y CA 0.703 58.706 58.100 -0.162 0.000 1.203 197 Y CB -0.431 37.940 38.460 -0.147 0.000 0.984 197 Y HN -0.018 nan 8.280 nan 0.000 0.533 198 I N 1.164 121.280 120.570 -0.757 0.000 2.226 198 I HA -0.243 3.925 4.170 -0.003 0.000 0.245 198 I C 2.394 178.246 176.117 -0.441 0.000 1.100 198 I CA 1.340 62.270 61.300 -0.617 0.000 1.374 198 I CB -1.166 36.357 38.000 -0.795 0.000 1.057 198 I HN 0.413 nan 8.210 nan 0.000 0.413 199 L N 0.334 121.254 121.223 -0.505 0.000 2.046 199 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 199 L C 2.243 179.016 176.870 -0.161 0.000 1.077 199 L CA 1.260 55.784 54.840 -0.528 0.000 0.747 199 L CB -0.764 40.926 42.059 -0.614 0.000 0.896 199 L HN 0.180 nan 8.230 nan 0.000 0.432 200 D N -0.135 120.217 120.400 -0.079 0.000 2.104 200 D HA -0.234 4.404 4.640 -0.003 0.000 0.194 200 D C 2.128 178.446 176.300 0.030 0.000 0.994 200 D CA 1.185 55.197 54.000 0.021 0.000 0.830 200 D CB -0.220 40.594 40.800 0.024 0.000 0.959 200 D HN 0.158 nan 8.370 nan 0.000 0.452 201 M N 0.348 119.941 119.600 -0.012 0.000 2.159 201 M HA -0.094 4.384 4.480 -0.003 0.000 0.263 201 M C 1.857 178.174 176.300 0.029 0.000 1.063 201 M CA 1.116 56.420 55.300 0.006 0.000 1.110 201 M CB -0.456 32.135 32.600 -0.014 0.000 1.374 201 M HN 0.039 nan 8.290 nan 0.000 0.411 202 L N -0.176 121.053 121.223 0.010 0.000 2.093 202 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 202 L C 2.113 179.114 176.870 0.218 0.000 1.085 202 L CA 1.122 56.028 54.840 0.109 0.000 0.755 202 L CB -0.913 41.179 42.059 0.055 0.000 0.904 202 L HN 0.232 nan 8.230 nan 0.000 0.435 203 D N 0.202 120.749 120.400 0.245 0.000 2.097 203 D HA -0.186 4.452 4.640 -0.003 0.000 0.195 203 D C 2.062 178.437 176.300 0.125 0.000 0.989 203 D CA 1.170 55.306 54.000 0.226 0.000 0.827 203 D CB -0.087 40.849 40.800 0.227 0.000 0.966 203 D HN 0.363 nan 8.370 nan 0.000 0.456 204 E N 0.464 120.720 120.200 0.093 0.000 2.130 204 E HA -0.159 4.189 4.350 -0.003 0.000 0.196 204 E C 1.635 178.270 176.600 0.059 0.000 0.998 204 E CA 0.886 57.324 56.400 0.062 0.000 0.806 204 E CB 0.050 29.779 29.700 0.047 0.000 0.738 204 E HN 0.218 nan 8.360 nan 0.000 0.459 205 K N -0.715 119.728 120.400 0.073 0.000 2.444 205 K HA 0.067 4.385 4.320 -0.003 0.000 0.193 205 K C 0.746 177.388 176.600 0.069 0.000 1.024 205 K CA 0.425 56.751 56.287 0.065 0.000 1.077 205 K CB 0.755 33.299 32.500 0.073 0.000 0.833 205 K HN 0.215 nan 8.250 nan 0.000 0.517 206 G N 2.222 111.070 108.800 0.080 0.000 2.221 206 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.265 206 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.265 206 G C 0.028 174.976 174.900 0.079 0.000 1.041 206 G CA -0.186 44.953 45.100 0.065 0.000 0.807 206 G HN 0.151 nan 8.290 nan 0.000 0.502 207 I N 0.879 121.534 120.570 0.142 0.000 2.416 207 I HA 0.519 4.688 4.170 -0.003 0.000 0.288 207 I C 1.022 177.269 176.117 0.217 0.000 1.051 207 I CA -0.680 60.727 61.300 0.178 0.000 1.375 207 I CB 0.777 38.948 38.000 0.285 0.000 1.407 207 I HN 0.365 nan 8.210 nan 0.000 0.516 208 A N 9.059 131.935 122.820 0.092 0.000 2.362 208 A HA 0.526 4.844 4.320 -0.003 0.000 0.276 208 A C -0.388 177.242 177.584 0.077 0.000 1.153 208 A CA -0.503 51.535 52.037 0.002 0.000 0.813 208 A CB 0.267 19.218 19.000 -0.082 0.000 1.081 208 A HN 0.787 nan 8.150 nan 0.000 0.507 209 W N 1.370 122.624 121.300 -0.076 0.000 2.864 209 W HA 0.745 5.403 4.660 -0.003 0.000 0.343 209 W C -0.867 175.569 176.519 -0.139 0.000 1.109 209 W CA -0.831 56.410 57.345 -0.174 0.000 1.192 209 W CB 1.061 30.491 29.460 -0.051 0.000 1.426 209 W HN 0.865 nan 8.180 nan 0.000 0.529 210 S N 1.436 117.195 115.700 0.099 0.000 2.546 210 S HA 0.655 5.123 4.470 -0.003 0.000 0.272 210 S C -1.086 173.545 174.600 0.051 0.000 1.140 210 S CA -0.956 57.265 58.200 0.036 0.000 0.920 210 S CB 1.811 65.043 63.200 0.054 0.000 1.083 210 S HN 0.484 nan 8.310 nan 0.000 0.476 211 L N 3.682 124.887 121.223 -0.030 0.000 2.334 211 L HA 0.582 4.920 4.340 -0.003 0.000 0.277 211 L C -0.011 176.640 176.870 -0.365 0.000 1.075 211 L CA -0.489 54.361 54.840 0.017 0.000 0.804 211 L CB 0.577 42.715 42.059 0.133 0.000 1.174 211 L HN 0.690 nan 8.230 nan 0.000 0.438 212 H N 0.865 120.013 119.070 0.129 0.000 2.851 212 H HA 0.219 4.773 4.556 -0.003 0.000 0.372 212 H C -0.279 175.076 175.328 0.044 0.000 1.158 212 H CA -0.638 55.455 56.048 0.074 0.000 1.159 212 H CB 2.235 32.022 29.762 0.043 0.000 1.757 212 H HN 0.501 nan 8.280 nan 0.000 0.546 213 S N 0.889 116.695 115.700 0.177 0.000 2.605 213 S HA 0.067 4.535 4.470 -0.003 0.000 0.217 213 S C 0.675 175.388 174.600 0.188 0.000 0.958 213 S CA 0.079 58.384 58.200 0.175 0.000 0.919 213 S CB 0.206 63.499 63.200 0.156 0.000 0.780 213 S HN 0.544 nan 8.310 nan 0.000 0.507 214 S N -0.030 115.746 115.700 0.126 0.000 2.543 214 S HA 0.428 4.897 4.470 -0.003 0.000 0.274 214 S C 0.464 175.074 174.600 0.016 0.000 1.149 214 S CA -0.693 57.571 58.200 0.106 0.000 0.866 214 S CB 0.391 63.654 63.200 0.104 0.000 1.111 214 S HN -0.011 nan 8.310 nan 0.000 0.457 215 I N 2.936 123.525 120.570 0.032 0.000 2.252 215 I HA -0.073 4.095 4.170 -0.003 0.000 0.245 215 I C 2.057 178.145 176.117 -0.049 0.000 1.102 215 I CA 1.513 62.803 61.300 -0.017 0.000 1.385 215 I CB -1.381 36.642 38.000 0.037 0.000 1.064 215 I HN 0.710 nan 8.210 nan 0.000 0.414 216 E N 1.125 121.321 120.200 -0.005 0.000 2.160 216 E HA -0.201 4.147 4.350 -0.003 0.000 0.195 216 E C 2.015 178.569 176.600 -0.076 0.000 0.991 216 E CA 0.919 57.309 56.400 -0.017 0.000 0.810 216 E CB -0.284 29.439 29.700 0.038 0.000 0.742 216 E HN 0.527 nan 8.360 nan 0.000 0.466 217 E N -0.024 120.127 120.200 -0.083 0.000 2.077 217 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 217 E C 2.047 178.463 176.600 -0.306 0.000 0.989 217 E CA 1.700 58.017 56.400 -0.138 0.000 0.800 217 E CB -0.032 29.621 29.700 -0.079 0.000 0.746 217 E HN 0.367 nan 8.360 nan 0.000 0.452 218 V N -1.952 117.731 119.914 -0.384 0.000 3.354 218 V HA 0.013 4.132 4.120 -0.003 0.000 0.258 218 V C 2.084 177.939 176.094 -0.398 0.000 1.159 218 V CA 0.399 62.362 62.300 -0.563 0.000 1.125 218 V CB 0.009 31.435 31.823 -0.661 0.000 0.774 218 V HN 0.068 nan 8.190 nan 0.000 0.464 219 M N 2.704 122.147 119.600 -0.262 0.000 2.113 219 M HA -0.158 4.320 4.480 -0.003 0.000 0.255 219 M C 2.123 178.284 176.300 -0.231 0.000 1.073 219 M CA 2.689 57.860 55.300 -0.214 0.000 1.091 219 M CB -0.856 31.642 32.600 -0.171 0.000 1.309 219 M HN 0.464 nan 8.290 nan 0.000 0.407 220 A N -1.818 120.860 122.820 -0.236 0.000 2.066 220 A HA -0.125 4.193 4.320 -0.003 0.000 0.218 220 A C 1.987 179.435 177.584 -0.228 0.000 1.157 220 A CA 1.861 53.769 52.037 -0.214 0.000 0.670 220 A CB -0.701 18.185 19.000 -0.191 0.000 0.804 220 A HN 0.642 nan 8.150 nan 0.000 0.453 221 E N -0.074 119.942 120.200 -0.307 0.000 2.166 221 E HA 0.032 4.380 4.350 -0.003 0.000 0.192 221 E C 0.685 177.056 176.600 -0.382 0.000 0.967 221 E CA 0.630 56.785 56.400 -0.407 0.000 0.840 221 E CB -0.069 29.319 29.700 -0.521 0.000 0.795 221 E HN 0.408 nan 8.360 nan 0.000 0.470 222 V N 0.493 120.240 119.914 -0.278 0.000 2.637 222 V HA 0.151 4.269 4.120 -0.003 0.000 0.296 222 V C 0.474 176.548 176.094 -0.032 0.000 1.046 222 V CA -0.141 62.095 62.300 -0.106 0.000 1.066 222 V CB 1.482 33.244 31.823 -0.101 0.000 0.968 222 V HN 0.062 nan 8.190 nan 0.000 0.483 223 D N 2.501 122.933 120.400 0.054 0.000 2.259 223 D HA 0.199 4.837 4.640 -0.003 0.000 0.216 223 D C 0.437 176.756 176.300 0.031 0.000 0.961 223 D CA 1.155 55.174 54.000 0.032 0.000 0.878 223 D CB 0.544 41.371 40.800 0.044 0.000 1.009 223 D HN 0.429 nan 8.370 nan 0.000 0.490 224 I N 1.617 122.227 120.570 0.066 0.000 2.465 224 I HA 0.247 4.415 4.170 -0.003 0.000 0.291 224 I C -0.710 175.486 176.117 0.131 0.000 1.014 224 I CA -0.848 60.510 61.300 0.097 0.000 1.093 224 I CB 2.304 40.371 38.000 0.113 0.000 1.267 224 I HN -0.142 nan 8.210 nan 0.000 0.431 225 L N 8.297 129.601 121.223 0.135 0.000 2.316 225 L HA 0.432 4.771 4.340 -0.003 0.000 0.280 225 L C -1.552 175.436 176.870 0.196 0.000 1.006 225 L CA -0.405 54.517 54.840 0.137 0.000 0.836 225 L CB 1.127 43.226 42.059 0.067 0.000 1.221 225 L HN 0.435 nan 8.230 nan 0.000 0.418 226 Y N 6.257 126.618 120.300 0.101 0.000 2.356 226 Y HA 0.611 5.159 4.550 -0.003 0.000 0.334 226 Y C -0.619 175.300 175.900 0.032 0.000 0.958 226 Y CA -0.808 57.344 58.100 0.086 0.000 1.196 226 Y CB 0.944 39.470 38.460 0.109 0.000 1.137 226 Y HN 0.508 nan 8.280 nan 0.000 0.485 227 M N 4.852 124.334 119.600 -0.196 0.000 2.367 227 M HA 0.386 4.864 4.480 -0.003 0.000 0.339 227 M C 0.041 176.001 176.300 -0.566 0.000 1.177 227 M CA -0.243 54.934 55.300 -0.205 0.000 1.068 227 M CB 1.483 34.040 32.600 -0.072 0.000 1.602 227 M HN 0.738 nan 8.290 nan 0.000 0.457 228 T N -0.260 114.121 114.554 -0.289 0.000 2.907 228 T HA 0.692 5.040 4.350 -0.003 0.000 0.290 228 T C -0.406 174.281 174.700 -0.022 0.000 1.066 228 T CA -1.087 60.847 62.100 -0.277 0.000 1.012 228 T CB 2.507 71.381 68.868 0.011 0.000 1.184 228 T HN 0.697 nan 8.240 nan 0.000 0.522 229 R N 0.614 121.180 120.500 0.109 0.000 2.428 229 R HA 0.575 4.913 4.340 -0.003 0.000 0.294 229 R C -0.831 175.544 176.300 0.124 0.000 1.000 229 R CA -0.681 55.523 56.100 0.174 0.000 0.960 229 R CB 1.095 31.516 30.300 0.202 0.000 1.076 229 R HN 0.588 nan 8.270 nan 0.000 0.475 230 V N 5.383 125.364 119.914 0.112 0.000 2.446 230 V HA -0.024 4.094 4.120 -0.003 0.000 0.276 230 V C 0.338 176.476 176.094 0.073 0.000 1.030 230 V CA 0.149 62.512 62.300 0.106 0.000 1.033 230 V CB 1.153 33.030 31.823 0.090 0.000 0.993 230 V HN 0.706 nan 8.190 nan 0.000 0.477 231 Q N 4.889 124.728 119.800 0.066 0.000 2.962 231 Q HA -0.005 4.333 4.340 -0.003 0.000 0.251 231 Q C 1.467 177.428 176.000 -0.065 0.000 1.380 231 Q CA 0.166 55.967 55.803 -0.002 0.000 0.926 231 Q CB -0.121 28.607 28.738 -0.018 0.000 1.704 231 Q HN 0.739 nan 8.270 nan 0.000 0.563 232 K N 1.798 122.184 120.400 -0.023 0.000 2.059 232 K HA -0.263 4.055 4.320 -0.003 0.000 0.212 232 K C 0.601 177.175 176.600 -0.044 0.000 1.050 232 K CA 1.976 58.247 56.287 -0.027 0.000 0.927 232 K CB 0.383 32.867 32.500 -0.026 0.000 0.714 232 K HN 0.251 nan 8.250 nan 0.000 0.447 233 E N 0.083 120.251 120.200 -0.054 0.000 2.267 233 E HA -0.146 4.202 4.350 -0.003 0.000 0.197 233 E C 1.632 178.180 176.600 -0.087 0.000 0.998 233 E CA 1.187 57.556 56.400 -0.051 0.000 0.830 233 E CB -0.001 29.675 29.700 -0.041 0.000 0.751 233 E HN 0.363 nan 8.360 nan 0.000 0.491 234 R N -0.038 120.343 120.500 -0.198 0.000 2.362 234 R HA 0.242 4.580 4.340 -0.003 0.000 0.227 234 R C 0.003 176.017 176.300 -0.476 0.000 0.905 234 R CA -0.164 55.718 56.100 -0.364 0.000 1.067 234 R CB 0.292 30.253 30.300 -0.565 0.000 1.078 234 R HN 0.130 nan 8.270 nan 0.000 0.516 235 L N 1.958 123.037 121.223 -0.239 0.000 2.410 235 L HA 0.089 4.427 4.340 -0.003 0.000 0.273 235 L C 0.179 177.045 176.870 -0.007 0.000 1.152 235 L CA -0.227 54.571 54.840 -0.070 0.000 0.855 235 L CB 0.428 42.591 42.059 0.174 0.000 1.129 235 L HN -0.031 nan 8.230 nan 0.000 0.463 236 D N 4.197 124.570 120.400 -0.046 0.000 2.414 236 D HA 0.070 4.708 4.640 -0.003 0.000 0.242 236 D C -1.500 174.494 176.300 -0.510 0.000 1.129 236 D CA -1.079 52.834 54.000 -0.144 0.000 0.885 236 D CB 1.270 42.038 40.800 -0.054 0.000 1.198 236 D HN 0.234 nan 8.370 nan 0.000 0.437 237 P HA -0.275 nan 4.420 nan 0.000 0.219 237 P C 1.052 177.949 177.300 -0.672 0.000 1.153 237 P CA 1.697 64.160 63.100 -1.061 0.000 0.865 237 P CB 0.008 31.470 31.700 -0.398 0.000 0.788 238 S N -0.428 115.073 115.700 -0.332 0.000 2.370 238 S HA -0.212 4.257 4.470 -0.003 0.000 0.226 238 S C 1.648 176.173 174.600 -0.125 0.000 1.033 238 S CA 1.303 59.403 58.200 -0.166 0.000 1.011 238 S CB -1.204 61.944 63.200 -0.086 0.000 0.852 238 S HN 0.349 nan 8.310 nan 0.000 0.457 239 E N 0.303 120.418 120.200 -0.141 0.000 2.511 239 E HA 0.044 4.392 4.350 -0.003 0.000 0.196 239 E C 0.849 177.507 176.600 0.097 0.000 1.066 239 E CA 0.203 56.603 56.400 0.000 0.000 0.871 239 E CB -0.340 29.402 29.700 0.070 0.000 0.863 239 E HN 0.737 nan 8.360 nan 0.000 0.520 240 Y N 0.296 120.613 120.300 0.029 0.000 2.639 240 Y HA -0.147 4.401 4.550 -0.003 0.000 0.297 240 Y C 2.413 178.321 175.900 0.014 0.000 1.151 240 Y CA -0.292 57.818 58.100 0.017 0.000 1.335 240 Y CB -0.023 38.443 38.460 0.009 0.000 0.994 240 Y HN 0.173 nan 8.280 nan 0.000 0.548 241 A N 1.398 124.308 122.820 0.150 0.000 1.883 241 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 241 A C 0.932 178.561 177.584 0.076 0.000 1.186 241 A CA 1.494 53.585 52.037 0.089 0.000 0.624 241 A CB -0.823 18.212 19.000 0.058 0.000 0.822 241 A HN 0.587 nan 8.150 nan 0.000 0.444 242 N N -0.380 118.373 118.700 0.087 0.000 2.699 242 N HA 0.387 5.125 4.740 -0.003 0.000 0.232 242 N C -0.233 175.330 175.510 0.088 0.000 1.027 242 N CA -0.261 52.829 53.050 0.067 0.000 0.920 242 N CB 1.720 40.243 38.487 0.059 0.000 1.148 242 N HN 0.025 nan 8.380 nan 0.000 0.509 243 V N 1.363 121.313 119.914 0.061 0.000 3.371 243 V HA 0.103 4.221 4.120 -0.003 0.000 0.246 243 V C 0.851 176.955 176.094 0.017 0.000 1.303 243 V CA 0.554 62.880 62.300 0.045 0.000 1.156 243 V CB 0.172 31.999 31.823 0.007 0.000 0.929 243 V HN 0.522 nan 8.190 nan 0.000 0.459 244 K N 1.532 121.932 120.400 0.000 0.000 2.249 244 K HA 0.565 4.883 4.320 -0.003 0.000 0.280 244 K C 0.137 176.719 176.600 -0.029 0.000 1.033 244 K CA 0.028 56.306 56.287 -0.015 0.000 0.946 244 K CB 1.242 33.728 32.500 -0.024 0.000 1.005 244 K HN 0.366 nan 8.250 nan 0.000 0.469 245 A N 3.549 126.355 122.820 -0.022 0.000 2.484 245 A HA 0.007 4.325 4.320 -0.003 0.000 0.268 245 A C 0.711 178.204 177.584 -0.152 0.000 1.114 245 A CA -0.129 51.886 52.037 -0.038 0.000 0.780 245 A CB 0.415 19.435 19.000 0.033 0.000 1.061 245 A HN 0.882 nan 8.150 nan 0.000 0.505 246 Q N 1.519 121.105 119.800 -0.357 0.000 2.135 246 Q HA -0.062 4.276 4.340 -0.003 0.000 0.204 246 Q C -0.576 175.000 176.000 -0.708 0.000 0.981 246 Q CA 1.593 57.015 55.803 -0.635 0.000 0.856 246 Q CB -0.193 27.893 28.738 -1.087 0.000 0.902 246 Q HN 0.801 nan 8.270 nan 0.000 0.425 247 F N -0.072 119.912 119.950 0.057 0.000 2.361 247 F HA 0.420 4.945 4.527 -0.003 0.000 0.364 247 F C -0.340 175.489 175.800 0.049 0.000 1.120 247 F CA -1.039 56.995 58.000 0.056 0.000 1.102 247 F CB 0.820 39.861 39.000 0.068 0.000 1.183 247 F HN -0.332 nan 8.300 nan 0.000 0.476 248 V N 4.630 124.609 119.914 0.108 0.000 2.581 248 V HA 0.464 4.582 4.120 -0.003 0.000 0.303 248 V C -0.749 175.402 176.094 0.095 0.000 1.041 248 V CA -0.869 61.480 62.300 0.082 0.000 0.907 248 V CB 2.263 34.107 31.823 0.035 0.000 0.994 248 V HN 0.529 nan 8.190 nan 0.000 0.442 249 L N 5.582 126.855 121.223 0.084 0.000 2.325 249 L HA 0.636 4.975 4.340 -0.003 0.000 0.281 249 L C -0.115 176.794 176.870 0.064 0.000 1.004 249 L CA 0.083 54.971 54.840 0.080 0.000 0.823 249 L CB 1.073 43.185 42.059 0.089 0.000 1.236 249 L HN 0.581 nan 8.230 nan 0.000 0.415 250 R N 3.202 123.738 120.500 0.060 0.000 2.787 250 R HA 0.609 4.948 4.340 -0.003 0.000 0.271 250 R C 0.872 177.209 176.300 0.061 0.000 0.993 250 R CA -0.224 55.909 56.100 0.054 0.000 0.993 250 R CB 1.613 31.938 30.300 0.041 0.000 1.155 250 R HN 0.794 nan 8.270 nan 0.000 0.486 251 A N 1.005 123.863 122.820 0.064 0.000 1.997 251 A HA -0.240 4.078 4.320 -0.003 0.000 0.221 251 A C 2.022 179.648 177.584 0.071 0.000 1.172 251 A CA 2.382 54.463 52.037 0.074 0.000 0.645 251 A CB -0.698 18.345 19.000 0.072 0.000 0.813 251 A HN 0.843 nan 8.150 nan 0.000 0.454 252 S N 0.640 116.371 115.700 0.051 0.000 2.387 252 S HA -0.256 4.212 4.470 -0.003 0.000 0.230 252 S C 1.312 175.957 174.600 0.075 0.000 1.035 252 S CA 1.721 59.940 58.200 0.032 0.000 1.014 252 S CB -0.817 62.381 63.200 -0.003 0.000 0.836 252 S HN 0.614 nan 8.310 nan 0.000 0.466 253 D N 2.053 122.513 120.400 0.100 0.000 2.178 253 D HA 0.007 4.645 4.640 -0.003 0.000 0.201 253 D C 1.454 177.862 176.300 0.180 0.000 0.980 253 D CA 0.862 54.962 54.000 0.165 0.000 0.842 253 D CB -0.458 40.394 40.800 0.088 0.000 0.948 253 D HN 0.398 nan 8.370 nan 0.000 0.472 254 L N 0.722 122.001 121.223 0.094 0.000 2.675 254 L HA -0.026 4.312 4.340 -0.003 0.000 0.238 254 L C 1.755 178.653 176.870 0.047 0.000 1.155 254 L CA 0.345 55.184 54.840 -0.002 0.000 0.881 254 L CB -0.980 41.075 42.059 -0.006 0.000 1.008 254 L HN 0.342 nan 8.230 nan 0.000 0.443 255 H N -0.140 118.923 119.070 -0.010 0.000 2.387 255 H HA -0.138 4.417 4.556 -0.003 0.000 0.299 255 H C 1.429 176.752 175.328 -0.008 0.000 1.099 255 H CA 1.458 57.507 56.048 0.001 0.000 1.315 255 H CB -0.247 29.515 29.762 0.000 0.000 1.380 255 H HN 0.417 nan 8.280 nan 0.000 0.513 256 N N 1.122 119.471 118.700 -0.584 0.000 2.538 256 N HA 0.276 5.014 4.740 -0.003 0.000 0.291 256 N C -0.796 174.552 175.510 -0.269 0.000 1.323 256 N CA 0.136 52.923 53.050 -0.438 0.000 0.934 256 N CB 0.469 38.582 38.487 -0.624 0.000 1.255 256 N HN 0.501 nan 8.380 nan 0.000 0.509 257 A N 0.884 123.593 122.820 -0.186 0.000 2.306 257 A HA 0.450 4.768 4.320 -0.003 0.000 0.314 257 A C 0.058 177.606 177.584 -0.060 0.000 1.164 257 A CA -0.719 51.216 52.037 -0.170 0.000 0.822 257 A CB 0.947 19.756 19.000 -0.319 0.000 1.130 257 A HN 0.319 nan 8.150 nan 0.000 0.496 258 K N 1.659 122.024 120.400 -0.058 0.000 2.451 258 K HA 0.247 4.565 4.320 -0.003 0.000 0.280 258 K C 1.034 177.682 176.600 0.081 0.000 1.020 258 K CA 0.497 56.776 56.287 -0.014 0.000 1.008 258 K CB 0.696 33.172 32.500 -0.040 0.000 0.917 258 K HN 0.721 nan 8.250 nan 0.000 0.478 259 A N 3.278 126.133 122.820 0.059 0.000 2.259 259 A HA -0.137 4.182 4.320 -0.003 0.000 0.212 259 A C 1.150 178.733 177.584 -0.001 0.000 1.178 259 A CA 1.164 53.231 52.037 0.050 0.000 0.734 259 A CB -0.576 18.420 19.000 -0.007 0.000 0.774 259 A HN 0.899 nan 8.150 nan 0.000 0.481 260 N N -1.455 117.249 118.700 0.008 0.000 2.205 260 N HA 0.065 4.803 4.740 -0.003 0.000 0.201 260 N C 0.530 176.037 175.510 -0.006 0.000 1.128 260 N CA -0.202 52.823 53.050 -0.041 0.000 0.867 260 N CB -0.082 38.372 38.487 -0.056 0.000 0.996 260 N HN 0.357 nan 8.380 nan 0.000 0.503 261 M N 1.969 121.625 119.600 0.094 0.000 2.219 261 M HA 0.164 4.642 4.480 -0.003 0.000 0.353 261 M C -0.849 175.542 176.300 0.151 0.000 1.304 261 M CA 0.292 55.638 55.300 0.076 0.000 1.115 261 M CB 0.613 33.209 32.600 -0.007 0.000 1.664 261 M HN -0.146 nan 8.290 nan 0.000 0.459 262 K N 4.373 124.809 120.400 0.059 0.000 2.221 262 K HA 0.483 4.801 4.320 -0.003 0.000 0.258 262 K C -1.272 175.404 176.600 0.128 0.000 0.944 262 K CA -0.654 55.681 56.287 0.080 0.000 0.823 262 K CB 1.917 34.388 32.500 -0.048 0.000 1.113 262 K HN 0.551 nan 8.250 nan 0.000 0.431 263 V N 5.038 125.057 119.914 0.175 0.000 2.368 263 V HA 0.320 4.438 4.120 -0.003 0.000 0.266 263 V C 0.197 176.455 176.094 0.272 0.000 1.045 263 V CA -0.615 61.807 62.300 0.204 0.000 0.899 263 V CB 0.341 32.309 31.823 0.241 0.000 1.006 263 V HN 0.467 nan 8.190 nan 0.000 0.470 264 L N 4.946 126.304 121.223 0.224 0.000 2.334 264 L HA 0.668 5.006 4.340 -0.003 0.000 0.276 264 L C -0.491 176.356 176.870 -0.038 0.000 1.014 264 L CA -0.612 54.339 54.840 0.184 0.000 0.815 264 L CB 1.897 44.064 42.059 0.181 0.000 1.268 264 L HN 0.583 nan 8.230 nan 0.000 0.428 265 H N 4.124 123.143 119.070 -0.086 0.000 2.877 265 H HA 0.274 4.828 4.556 -0.003 0.000 0.347 265 H C -2.282 172.935 175.328 -0.184 0.000 1.042 265 H CA -1.644 54.241 56.048 -0.273 0.000 1.276 265 H CB 3.119 32.702 29.762 -0.298 0.000 1.681 265 H HN 0.268 nan 8.280 nan 0.000 0.521 266 P HA -0.088 nan 4.420 nan 0.000 0.219 266 P C 0.037 177.467 177.300 0.217 0.000 1.146 266 P CA 0.650 63.813 63.100 0.105 0.000 0.808 266 P CB 0.936 32.706 31.700 0.117 0.000 0.779 267 L N -3.660 117.783 121.223 0.368 0.000 0.585 267 L HA -0.131 4.208 4.340 -0.003 0.000 0.356 267 L C -2.280 174.672 176.870 0.135 0.000 0.995 267 L CA -0.917 54.007 54.840 0.140 0.000 1.223 267 L CB -2.050 40.054 42.059 0.076 0.000 0.010 267 L HN 0.002 nan 8.230 nan 0.000 0.091 268 P HA 0.145 nan 4.420 nan 0.000 0.268 268 P C -0.930 176.284 177.300 -0.143 0.000 1.208 268 P CA -0.105 62.981 63.100 -0.022 0.000 0.777 268 P CB 0.527 32.231 31.700 0.005 0.000 0.875 269 R N 2.056 122.368 120.500 -0.313 0.000 2.460 269 R HA 0.460 4.798 4.340 -0.003 0.000 0.303 269 R C -0.532 175.648 176.300 -0.200 0.000 0.968 269 R CA -0.569 55.222 56.100 -0.514 0.000 0.889 269 R CB 0.993 30.891 30.300 -0.670 0.000 1.123 269 R HN 0.269 nan 8.270 nan 0.000 0.455 270 V N 2.635 122.484 119.914 -0.108 0.000 4.255 270 V HA -0.002 4.116 4.120 -0.003 0.000 0.186 270 V C 1.341 177.405 176.094 -0.049 0.000 1.068 270 V CA 0.787 63.053 62.300 -0.058 0.000 1.418 270 V CB 0.139 31.950 31.823 -0.021 0.000 1.876 270 V HN 0.923 nan 8.190 nan 0.000 0.469 271 D N 0.544 120.932 120.400 -0.021 0.000 2.301 271 D HA -0.135 4.503 4.640 -0.003 0.000 0.206 271 D C 1.659 177.957 176.300 -0.005 0.000 0.979 271 D CA 0.957 54.948 54.000 -0.015 0.000 0.874 271 D CB -0.389 40.405 40.800 -0.009 0.000 0.968 271 D HN 0.630 nan 8.370 nan 0.000 0.510 272 E N 1.534 121.744 120.200 0.017 0.000 2.267 272 E HA -0.146 4.202 4.350 -0.003 0.000 0.197 272 E C 0.817 177.439 176.600 0.036 0.000 0.998 272 E CA 0.551 56.983 56.400 0.054 0.000 0.830 272 E CB -0.132 29.640 29.700 0.120 0.000 0.751 272 E HN 0.409 nan 8.360 nan 0.000 0.491 273 I N 1.569 122.119 120.570 -0.034 0.000 2.448 273 I HA 0.309 4.477 4.170 -0.003 0.000 0.281 273 I C -0.390 175.691 176.117 -0.060 0.000 1.027 273 I CA -0.930 60.335 61.300 -0.059 0.000 1.111 273 I CB 1.692 39.566 38.000 -0.210 0.000 1.236 273 I HN -0.028 nan 8.210 nan 0.000 0.452 274 A N 3.987 126.805 122.820 -0.003 0.000 2.492 274 A HA 0.249 4.567 4.320 -0.003 0.000 0.254 274 A C 1.553 179.152 177.584 0.025 0.000 1.091 274 A CA 0.056 52.099 52.037 0.010 0.000 0.768 274 A CB 0.114 19.129 19.000 0.026 0.000 1.028 274 A HN 0.890 nan 8.150 nan 0.000 0.498 275 T N 0.454 115.024 114.554 0.026 0.000 2.792 275 T HA -0.272 4.076 4.350 -0.003 0.000 0.268 275 T C 1.044 175.789 174.700 0.075 0.000 1.059 275 T CA 1.789 63.921 62.100 0.053 0.000 1.136 275 T CB -0.609 68.290 68.868 0.051 0.000 0.846 275 T HN 0.815 nan 8.240 nan 0.000 0.489 276 D N 1.506 121.945 120.400 0.064 0.000 2.263 276 D HA -0.071 4.567 4.640 -0.003 0.000 0.208 276 D C 1.881 178.234 176.300 0.088 0.000 0.971 276 D CA 0.494 54.535 54.000 0.068 0.000 0.867 276 D CB -0.854 39.979 40.800 0.055 0.000 0.929 276 D HN 0.453 nan 8.370 nan 0.000 0.492 277 V N 1.266 121.245 119.914 0.107 0.000 2.759 277 V HA -0.166 3.952 4.120 -0.003 0.000 0.256 277 V C 1.395 177.583 176.094 0.158 0.000 1.080 277 V CA 1.614 64.001 62.300 0.144 0.000 1.101 277 V CB -0.529 31.399 31.823 0.175 0.000 0.698 277 V HN 0.085 nan 8.190 nan 0.000 0.477 278 D N 0.434 120.931 120.400 0.162 0.000 2.378 278 D HA -0.098 4.540 4.640 -0.003 0.000 0.222 278 D C 1.675 178.031 176.300 0.094 0.000 0.980 278 D CA 0.900 54.989 54.000 0.148 0.000 0.907 278 D CB -0.070 40.852 40.800 0.203 0.000 0.899 278 D HN 0.430 nan 8.370 nan 0.000 0.527 279 K N -0.145 120.306 120.400 0.085 0.000 2.414 279 K HA 0.080 4.398 4.320 -0.003 0.000 0.204 279 K C 0.362 176.998 176.600 0.059 0.000 1.026 279 K CA -0.088 56.237 56.287 0.064 0.000 1.108 279 K CB 1.035 33.570 32.500 0.060 0.000 0.855 279 K HN 0.079 nan 8.250 nan 0.000 0.517 280 T N -2.335 112.264 114.554 0.075 0.000 2.918 280 T HA 0.251 4.599 4.350 -0.003 0.000 0.283 280 T C -1.976 172.750 174.700 0.043 0.000 1.001 280 T CA -1.933 60.217 62.100 0.084 0.000 1.041 280 T CB 1.482 70.457 68.868 0.179 0.000 1.028 280 T HN -0.253 nan 8.240 nan 0.000 0.511 281 P HA -0.118 nan 4.420 nan 0.000 0.220 281 P C 1.246 178.503 177.300 -0.073 0.000 1.144 281 P CA 1.024 64.068 63.100 -0.093 0.000 0.800 281 P CB -0.044 31.522 31.700 -0.224 0.000 0.772 282 H N -1.034 118.082 119.070 0.076 0.000 2.470 282 H HA 0.202 4.756 4.556 -0.004 0.000 0.289 282 H C 0.900 176.281 175.328 0.087 0.000 1.033 282 H CA 0.489 56.578 56.048 0.068 0.000 1.331 282 H CB -0.379 29.411 29.762 0.047 0.000 1.414 282 H HN 0.056 nan 8.280 nan 0.000 0.545 283 A N 0.695 123.583 122.820 0.112 0.000 2.451 283 A HA 0.051 4.369 4.320 -0.003 0.000 0.266 283 A C 0.394 177.826 177.584 -0.253 0.000 1.119 283 A CA -0.234 51.657 52.037 -0.242 0.000 0.786 283 A CB -0.180 18.629 19.000 -0.318 0.000 1.061 283 A HN 0.627 nan 8.150 nan 0.000 0.503 284 W N 2.935 123.863 121.300 -0.620 0.000 2.355 284 W HA 0.013 4.672 4.660 -0.002 0.000 0.303 284 W C 0.629 176.987 176.519 -0.269 0.000 0.939 284 W CA 0.266 57.414 57.345 -0.327 0.000 1.377 284 W CB 0.197 29.587 29.460 -0.118 0.000 1.048 284 W HN 1.084 nan 8.180 nan 0.000 0.542 285 Y N -1.289 118.984 120.300 -0.045 0.000 2.241 285 Y HA -0.219 4.329 4.550 -0.003 0.000 0.286 285 Y C 1.785 177.641 175.900 -0.074 0.000 1.166 285 Y CA 1.130 59.178 58.100 -0.088 0.000 1.203 285 Y CB -1.830 36.520 38.460 -0.182 0.000 0.977 285 Y HN -0.243 nan 8.280 nan 0.000 0.529 286 F N 0.534 120.474 119.950 -0.017 0.000 2.325 286 F HA -0.064 4.462 4.527 -0.003 0.000 0.299 286 F C 2.152 177.873 175.800 -0.131 0.000 1.090 286 F CA 0.566 58.550 58.000 -0.027 0.000 1.392 286 F CB -0.891 38.077 39.000 -0.053 0.000 1.053 286 F HN 0.084 nan 8.300 nan 0.000 0.521 287 Q N 0.009 119.711 119.800 -0.163 0.000 2.046 287 Q HA -0.194 4.144 4.340 -0.003 0.000 0.200 287 Q C 2.277 178.282 176.000 0.008 0.000 0.975 287 Q CA 1.528 57.170 55.803 -0.268 0.000 0.836 287 Q CB -0.618 27.531 28.738 -0.983 0.000 0.896 287 Q HN 0.460 nan 8.270 nan 0.000 0.428 288 Q N 0.111 119.955 119.800 0.075 0.000 2.077 288 Q HA -0.263 4.075 4.340 -0.003 0.000 0.206 288 Q C 1.930 178.035 176.000 0.175 0.000 0.989 288 Q CA 1.774 57.708 55.803 0.218 0.000 0.853 288 Q CB -0.268 28.619 28.738 0.249 0.000 0.907 288 Q HN 0.415 nan 8.270 nan 0.000 0.418 289 A N 0.418 123.331 122.820 0.156 0.000 1.892 289 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 289 A C 2.293 179.913 177.584 0.060 0.000 1.188 289 A CA 1.910 54.023 52.037 0.127 0.000 0.631 289 A CB -1.439 17.663 19.000 0.172 0.000 0.822 289 A HN 0.634 nan 8.150 nan 0.000 0.447 290 G N -0.709 108.123 108.800 0.052 0.000 2.422 290 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.218 290 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.218 290 G C 1.349 176.227 174.900 -0.036 0.000 1.140 290 G CA 0.951 46.046 45.100 -0.008 0.000 0.775 290 G HN 0.700 nan 8.290 nan 0.000 0.545 291 N N 0.451 119.234 118.700 0.139 0.000 2.519 291 N HA -0.045 4.693 4.740 -0.003 0.000 0.186 291 N C 2.260 177.776 175.510 0.010 0.000 1.062 291 N CA 0.391 53.605 53.050 0.274 0.000 0.910 291 N CB -0.059 38.732 38.487 0.507 0.000 0.958 291 N HN 0.335 nan 8.380 nan 0.000 0.445 292 G N 1.224 109.987 108.800 -0.062 0.000 2.450 292 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.220 292 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.220 292 G C 1.368 176.085 174.900 -0.305 0.000 1.130 292 G CA 0.343 45.355 45.100 -0.147 0.000 0.760 292 G HN 0.178 nan 8.290 nan 0.000 0.557 293 I N 0.478 120.777 120.570 -0.451 0.000 2.163 293 I HA -0.098 4.070 4.170 -0.003 0.000 0.243 293 I C 2.500 178.264 176.117 -0.588 0.000 1.085 293 I CA 1.038 61.992 61.300 -0.577 0.000 1.347 293 I CB -1.152 36.375 38.000 -0.789 0.000 1.044 293 I HN 0.096 nan 8.210 nan 0.000 0.408 294 F N 1.141 120.968 119.950 -0.205 0.000 2.128 294 F HA -0.005 4.520 4.527 -0.003 0.000 0.295 294 F C 2.672 178.247 175.800 -0.376 0.000 1.100 294 F CA 1.013 58.836 58.000 -0.296 0.000 1.260 294 F CB -1.492 37.254 39.000 -0.424 0.000 1.009 294 F HN -0.006 nan 8.300 nan 0.000 0.476 295 A N -0.186 122.434 122.820 -0.333 0.000 1.933 295 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 295 A C 2.242 179.702 177.584 -0.206 0.000 1.175 295 A CA 1.698 53.569 52.037 -0.277 0.000 0.628 295 A CB -0.615 18.258 19.000 -0.212 0.000 0.814 295 A HN 0.225 nan 8.150 nan 0.000 0.444 296 R N 0.166 120.495 120.500 -0.284 0.000 2.057 296 R HA -0.122 4.217 4.340 -0.003 0.000 0.229 296 R C 2.561 178.731 176.300 -0.216 0.000 1.136 296 R CA 1.861 57.733 56.100 -0.382 0.000 0.952 296 R CB -0.505 29.415 30.300 -0.634 0.000 0.848 296 R HN 0.831 nan 8.270 nan 0.000 0.430 297 Q N -0.901 118.802 119.800 -0.161 0.000 2.291 297 Q HA -0.021 4.317 4.340 -0.003 0.000 0.205 297 Q C 1.733 177.722 176.000 -0.019 0.000 0.970 297 Q CA 1.426 57.191 55.803 -0.063 0.000 0.876 297 Q CB -0.168 28.544 28.738 -0.043 0.000 0.935 297 Q HN 0.283 nan 8.270 nan 0.000 0.455 298 A N 1.405 124.206 122.820 -0.032 0.000 1.930 298 A HA -0.107 4.211 4.320 -0.003 0.000 0.217 298 A C 2.068 179.664 177.584 0.020 0.000 1.175 298 A CA 1.145 53.181 52.037 -0.001 0.000 0.627 298 A CB -0.497 18.491 19.000 -0.020 0.000 0.815 298 A HN 0.393 nan 8.150 nan 0.000 0.443 299 L N -0.255 120.975 121.223 0.011 0.000 2.056 299 L HA -0.046 4.292 4.340 -0.003 0.000 0.207 299 L C 2.269 179.189 176.870 0.082 0.000 1.078 299 L CA 1.563 56.436 54.840 0.054 0.000 0.749 299 L CB -0.482 41.614 42.059 0.062 0.000 0.901 299 L HN 0.391 nan 8.230 nan 0.000 0.433 300 L N -0.686 120.587 121.223 0.084 0.000 2.046 300 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 300 L C 2.678 179.597 176.870 0.082 0.000 1.077 300 L CA 1.239 56.141 54.840 0.103 0.000 0.747 300 L CB -0.975 41.148 42.059 0.107 0.000 0.896 300 L HN 0.364 nan 8.230 nan 0.000 0.432 301 A N 0.139 122.998 122.820 0.066 0.000 1.902 301 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 301 A C 2.253 179.889 177.584 0.087 0.000 1.181 301 A CA 1.479 53.557 52.037 0.067 0.000 0.623 301 A CB -0.708 18.322 19.000 0.050 0.000 0.818 301 A HN 0.339 nan 8.150 nan 0.000 0.443 302 L N -0.670 120.605 121.223 0.085 0.000 2.017 302 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 302 L C 2.524 179.485 176.870 0.151 0.000 1.073 302 L CA 1.186 56.089 54.840 0.104 0.000 0.745 302 L CB -0.600 41.510 42.059 0.085 0.000 0.894 302 L HN 0.234 nan 8.230 nan 0.000 0.432 303 V N -0.063 119.919 119.914 0.115 0.000 2.407 303 V HA -0.239 3.879 4.120 -0.003 0.000 0.248 303 V C 2.001 178.141 176.094 0.078 0.000 1.055 303 V CA 1.530 63.876 62.300 0.078 0.000 1.049 303 V CB -0.296 31.555 31.823 0.047 0.000 0.662 303 V HN 0.377 nan 8.190 nan 0.000 0.455 304 L N -0.758 120.537 121.223 0.120 0.000 2.640 304 L HA 0.259 4.597 4.340 -0.003 0.000 0.230 304 L C 0.474 177.519 176.870 0.292 0.000 1.123 304 L CA 0.141 55.067 54.840 0.143 0.000 0.900 304 L CB -0.060 42.052 42.059 0.088 0.000 1.146 304 L HN 0.284 nan 8.230 nan 0.000 0.484 305 N N 0.261 119.135 118.700 0.289 0.000 2.342 305 N HA 0.266 5.004 4.740 -0.003 0.000 0.293 305 N C 0.488 175.993 175.510 -0.007 0.000 1.026 305 N CA -0.359 52.788 53.050 0.162 0.000 0.857 305 N CB 1.976 40.510 38.487 0.078 0.000 1.256 305 N HN 0.034 nan 8.380 nan 0.000 0.484 306 R N 0.434 120.726 120.500 -0.347 0.000 2.066 306 R HA -0.002 4.336 4.340 -0.003 0.000 0.232 306 R C -0.310 175.837 176.300 -0.255 0.000 1.131 306 R CA 0.829 56.548 56.100 -0.635 0.000 0.955 306 R CB 0.020 29.957 30.300 -0.605 0.000 0.851 306 R HN 0.553 nan 8.270 nan 0.000 0.432 307 D N 1.772 122.088 120.400 -0.140 0.000 2.312 307 D HA 0.067 4.705 4.640 -0.003 0.000 0.252 307 D C -0.123 176.158 176.300 -0.032 0.000 1.150 307 D CA -0.025 53.932 54.000 -0.071 0.000 0.870 307 D CB 1.389 42.162 40.800 -0.045 0.000 1.153 307 D HN 0.032 nan 8.370 nan 0.000 0.457 308 L N 2.376 123.587 121.223 -0.020 0.000 2.453 308 L HA 0.002 4.340 4.340 -0.003 0.000 0.272 308 L C -0.188 176.687 176.870 0.009 0.000 1.182 308 L CA -0.414 54.428 54.840 0.002 0.000 0.858 308 L CB 0.793 42.855 42.059 0.006 0.000 1.120 308 L HN 0.114 nan 8.230 nan 0.000 0.474 309 V N 7.214 127.140 119.914 0.020 0.000 2.352 309 V HA 0.160 4.278 4.120 -0.003 0.000 0.253 309 V C 0.634 176.741 176.094 0.021 0.000 1.083 309 V CA -0.310 62.002 62.300 0.021 0.000 0.993 309 V CB -0.562 31.279 31.823 0.029 0.000 1.111 309 V HN 0.734 nan 8.190 nan 0.000 0.490 310 L N 0.000 121.232 121.223 0.015 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.848 54.840 0.014 0.000 0.813 310 L CB 0.000 42.068 42.059 0.015 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502