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 2ekc_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRISDKFTEL KEKREKALVS YLMVGYPDYE TSLKAFKEVL KNGTDILEIG DATA SEQUENCE FPFSDPVADG PTIQVAHEVA LKNGIRFEDV LELSETLRKE FPDIPFLLMT DATA SEQUENCE YYNPIFRIGL EKFCRLSREK GIDGFIVPDL PPEEAEELKA VMKKYVLSFV DATA SEQUENCE PLGAPTSTRK RIKLIcEAAD EMTYFVSVXX XXGAREKLPY ERIKKKVEEY DATA SEQUENCE RELcDKPVVV GFGVSKKEHA REIGSFADGV VVGSALVKLA GQKKIEDLGN DATA SEQUENCE LVKELKEGLR E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.919 174.900 0.031 0.000 0.946 2 G CA 0.000 45.121 45.100 0.034 0.000 0.502 3 R N -0.657 119.851 120.500 0.013 0.000 2.105 3 R HA -0.026 4.316 4.340 0.003 0.000 0.239 3 R C 2.491 178.798 176.300 0.011 0.000 1.135 3 R CA 1.592 57.688 56.100 -0.007 0.000 0.967 3 R CB -0.384 29.890 30.300 -0.043 0.000 0.861 3 R HN 0.523 nan 8.270 nan 0.000 0.442 4 I N 0.586 121.189 120.570 0.053 0.000 2.113 4 I HA -0.310 3.862 4.170 0.003 0.000 0.238 4 I C 2.582 178.811 176.117 0.187 0.000 1.070 4 I CA 1.775 63.140 61.300 0.109 0.000 1.332 4 I CB -0.482 37.623 38.000 0.175 0.000 1.044 4 I HN 0.227 nan 8.210 nan 0.000 0.402 5 S N 0.236 116.041 115.700 0.175 0.000 2.382 5 S HA -0.194 4.278 4.470 0.003 0.000 0.228 5 S C 1.598 176.283 174.600 0.141 0.000 1.027 5 S CA 1.330 59.643 58.200 0.190 0.000 0.991 5 S CB -0.518 62.755 63.200 0.122 0.000 0.823 5 S HN 0.361 nan 8.310 nan 0.000 0.469 6 D N 1.952 122.398 120.400 0.077 0.000 2.097 6 D HA -0.056 4.586 4.640 0.003 0.000 0.195 6 D C 1.941 178.255 176.300 0.022 0.000 0.989 6 D CA 1.385 55.410 54.000 0.042 0.000 0.827 6 D CB -0.358 40.450 40.800 0.014 0.000 0.966 6 D HN 0.375 nan 8.370 nan 0.000 0.456 7 K N 0.228 120.612 120.400 -0.027 0.000 2.026 7 K HA -0.100 4.222 4.320 0.003 0.000 0.208 7 K C 1.914 178.429 176.600 -0.141 0.000 1.048 7 K CA 0.994 57.205 56.287 -0.127 0.000 0.929 7 K CB -0.707 31.642 32.500 -0.252 0.000 0.713 7 K HN 0.051 nan 8.250 nan 0.000 0.439 8 F N 0.644 120.609 119.950 0.025 0.000 2.234 8 F HA -0.104 4.423 4.527 0.000 0.000 0.299 8 F C 2.258 178.071 175.800 0.022 0.000 1.087 8 F CA 1.499 59.514 58.000 0.025 0.000 1.340 8 F CB -0.801 38.219 39.000 0.033 0.000 1.031 8 F HN 0.029 nan 8.300 nan 0.000 0.500 9 T N -0.814 113.853 114.554 0.187 0.000 2.777 9 T HA -0.212 4.140 4.350 0.003 0.000 0.266 9 T C 1.936 176.681 174.700 0.074 0.000 1.040 9 T CA 1.487 63.655 62.100 0.114 0.000 1.141 9 T CB -0.256 68.662 68.868 0.083 0.000 0.868 9 T HN 0.345 nan 8.240 nan 0.000 0.444 10 E N 0.759 120.988 120.200 0.048 0.000 2.031 10 E HA -0.114 4.238 4.350 0.003 0.000 0.193 10 E C 2.194 178.809 176.600 0.026 0.000 0.994 10 E CA 0.963 57.377 56.400 0.024 0.000 0.800 10 E CB -0.205 29.494 29.700 -0.000 0.000 0.752 10 E HN 0.432 nan 8.360 nan 0.000 0.447 11 L N 0.757 121.995 121.223 0.025 0.000 2.083 11 L HA -0.184 4.159 4.340 0.003 0.000 0.209 11 L C 2.857 179.763 176.870 0.059 0.000 1.083 11 L CA 1.380 56.239 54.840 0.032 0.000 0.752 11 L CB -0.439 41.634 42.059 0.023 0.000 0.899 11 L HN 0.134 nan 8.230 nan 0.000 0.433 12 K N 0.055 120.506 120.400 0.087 0.000 2.057 12 K HA -0.229 4.093 4.320 0.003 0.000 0.207 12 K C 2.192 178.821 176.600 0.049 0.000 1.049 12 K CA 1.269 57.602 56.287 0.076 0.000 0.931 12 K CB -0.011 32.541 32.500 0.087 0.000 0.714 12 K HN 0.127 nan 8.250 nan 0.000 0.440 13 E N 1.235 121.461 120.200 0.044 0.000 2.153 13 E HA -0.170 4.182 4.350 0.003 0.000 0.194 13 E C 1.086 177.701 176.600 0.025 0.000 0.988 13 E CA 1.344 57.763 56.400 0.031 0.000 0.811 13 E CB 0.187 29.904 29.700 0.028 0.000 0.746 13 E HN 0.292 nan 8.360 nan 0.000 0.466 14 K N 0.007 120.422 120.400 0.025 0.000 2.444 14 K HA 0.147 4.469 4.320 0.003 0.000 0.193 14 K C -0.006 176.607 176.600 0.021 0.000 1.024 14 K CA -0.139 56.159 56.287 0.020 0.000 1.077 14 K CB 0.318 32.827 32.500 0.016 0.000 0.833 14 K HN 0.023 nan 8.250 nan 0.000 0.517 15 R N 1.331 121.847 120.500 0.027 0.000 3.336 15 R HA -0.178 4.164 4.340 0.003 0.000 0.260 15 R C -0.984 175.331 176.300 0.026 0.000 1.032 15 R CA 0.738 56.854 56.100 0.027 0.000 0.693 15 R CB -2.028 28.284 30.300 0.021 0.000 1.134 15 R HN 0.410 nan 8.270 nan 0.000 0.433 16 E N 0.293 120.512 120.200 0.032 0.000 2.320 16 E HA 0.453 4.806 4.350 0.003 0.000 0.264 16 E C -0.433 176.192 176.600 0.042 0.000 0.923 16 E CA -1.113 55.303 56.400 0.027 0.000 0.796 16 E CB 1.551 31.261 29.700 0.017 0.000 1.262 16 E HN -0.091 nan 8.360 nan 0.000 0.428 17 K N 0.451 120.871 120.400 0.034 0.000 2.203 17 K HA 0.564 4.886 4.320 0.003 0.000 0.251 17 K C -0.765 175.857 176.600 0.037 0.000 0.944 17 K CA -0.787 55.530 56.287 0.050 0.000 0.829 17 K CB 1.905 34.418 32.500 0.022 0.000 1.125 17 K HN 0.557 nan 8.250 nan 0.000 0.430 18 A N 2.273 125.131 122.820 0.064 0.000 2.366 18 A HA 0.323 4.645 4.320 0.003 0.000 0.272 18 A C -0.482 177.100 177.584 -0.002 0.000 1.135 18 A CA -0.461 51.571 52.037 -0.009 0.000 0.804 18 A CB 0.040 18.988 19.000 -0.086 0.000 1.064 18 A HN 0.540 nan 8.150 nan 0.000 0.499 19 L N 4.247 125.456 121.223 -0.024 0.000 2.257 19 L HA 0.547 4.889 4.340 0.003 0.000 0.290 19 L C -0.653 176.201 176.870 -0.026 0.000 1.044 19 L CA 0.053 54.885 54.840 -0.014 0.000 0.810 19 L CB 1.210 43.261 42.059 -0.013 0.000 1.193 19 L HN 0.354 nan 8.230 nan 0.000 0.425 20 V N 4.710 124.613 119.914 -0.019 0.000 2.328 20 V HA 0.493 4.615 4.120 0.003 0.000 0.278 20 V C 0.127 176.216 176.094 -0.008 0.000 1.021 20 V CA -0.363 61.920 62.300 -0.028 0.000 0.838 20 V CB 1.103 32.887 31.823 -0.065 0.000 0.999 20 V HN 0.882 nan 8.190 nan 0.000 0.447 21 S N 4.540 120.237 115.700 -0.005 0.000 2.437 21 S HA 0.593 5.065 4.470 0.003 0.000 0.305 21 S C -0.945 173.674 174.600 0.031 0.000 1.109 21 S CA -0.419 57.781 58.200 -0.000 0.000 1.099 21 S CB 1.004 64.170 63.200 -0.056 0.000 1.004 21 S HN 0.663 nan 8.310 nan 0.000 0.475 22 Y N 3.995 124.257 120.300 -0.065 0.000 2.352 22 Y HA 0.730 5.282 4.550 0.002 0.000 0.339 22 Y C -1.178 174.645 175.900 -0.127 0.000 0.992 22 Y CA -0.818 57.254 58.100 -0.047 0.000 1.100 22 Y CB 0.520 38.985 38.460 0.007 0.000 1.192 22 Y HN 0.575 nan 8.280 nan 0.000 0.458 23 L N 6.180 126.894 121.223 -0.849 0.000 2.359 23 L HA 0.516 4.858 4.340 0.003 0.000 0.256 23 L C -1.189 175.206 176.870 -0.791 0.000 1.026 23 L CA -1.390 52.962 54.840 -0.814 0.000 0.828 23 L CB 2.376 43.666 42.059 -1.281 0.000 1.406 23 L HN 0.690 nan 8.230 nan 0.000 0.413 24 M N 1.515 120.904 119.600 -0.351 0.000 2.268 24 M HA 0.419 4.901 4.480 0.003 0.000 0.344 24 M C -1.006 175.382 176.300 0.146 0.000 1.106 24 M CA -0.377 54.870 55.300 -0.089 0.000 1.010 24 M CB 1.511 34.092 32.600 -0.031 0.000 1.649 24 M HN 0.186 nan 8.290 nan 0.000 0.443 25 V N 6.015 126.060 119.914 0.218 0.000 2.529 25 V HA 0.408 4.530 4.120 0.003 0.000 0.292 25 V C 1.227 177.446 176.094 0.208 0.000 1.028 25 V CA 1.163 63.596 62.300 0.222 0.000 1.074 25 V CB 0.050 31.939 31.823 0.109 0.000 0.958 25 V HN 1.141 nan 8.190 nan 0.000 0.481 26 G N 3.875 112.792 108.800 0.196 0.000 2.141 26 G HA2 -0.280 3.682 3.960 0.003 0.000 0.242 26 G HA3 -0.280 3.682 3.960 0.003 0.000 0.242 26 G C -0.348 174.684 174.900 0.219 0.000 0.982 26 G CA 0.238 45.468 45.100 0.217 0.000 0.662 26 G HN 0.995 nan 8.290 nan 0.000 0.527 27 Y N 1.339 121.663 120.300 0.040 0.000 2.338 27 Y HA 0.600 5.152 4.550 0.003 0.000 0.333 27 Y C -1.760 174.130 175.900 -0.017 0.000 0.968 27 Y CA -2.142 55.968 58.100 0.016 0.000 1.123 27 Y CB 2.268 40.732 38.460 0.007 0.000 1.165 27 Y HN -0.043 nan 8.280 nan 0.000 0.452 28 P HA 0.006 nan 4.420 nan 0.000 0.233 28 P C -1.097 176.144 177.300 -0.098 0.000 1.167 28 P CA 1.105 63.902 63.100 -0.504 0.000 0.770 28 P CB 0.636 32.053 31.700 -0.473 0.000 0.837 29 D N -4.355 116.021 120.400 -0.041 0.000 2.710 29 D HA 0.003 4.645 4.640 0.003 0.000 0.276 29 D C 0.483 176.830 176.300 0.077 0.000 1.267 29 D CA -0.946 53.085 54.000 0.052 0.000 0.772 29 D CB -0.170 40.652 40.800 0.037 0.000 1.299 29 D HN -0.287 nan 8.370 nan 0.000 0.421 30 Y N 0.813 121.129 120.300 0.026 0.000 2.053 30 Y HA -0.256 4.296 4.550 0.003 0.000 0.277 30 Y C 2.252 178.164 175.900 0.020 0.000 1.159 30 Y CA 2.875 60.990 58.100 0.026 0.000 1.125 30 Y CB -0.110 38.355 38.460 0.009 0.000 0.969 30 Y HN 0.691 nan 8.280 nan 0.000 0.492 31 E N -1.647 118.586 120.200 0.056 0.000 2.085 31 E HA -0.211 4.141 4.350 0.003 0.000 0.194 31 E C 1.929 178.473 176.600 -0.093 0.000 0.994 31 E CA 1.995 58.377 56.400 -0.030 0.000 0.801 31 E CB -0.817 28.918 29.700 0.058 0.000 0.743 31 E HN 0.416 nan 8.360 nan 0.000 0.453 32 T N 0.952 115.463 114.554 -0.071 0.000 2.777 32 T HA -0.172 4.180 4.350 0.003 0.000 0.266 32 T C 2.208 176.844 174.700 -0.106 0.000 1.040 32 T CA 1.708 63.757 62.100 -0.086 0.000 1.141 32 T CB -0.363 68.445 68.868 -0.100 0.000 0.868 32 T HN 0.456 nan 8.240 nan 0.000 0.444 33 S N 1.853 117.487 115.700 -0.110 0.000 2.382 33 S HA -0.065 4.407 4.470 0.003 0.000 0.228 33 S C 2.047 176.661 174.600 0.024 0.000 1.027 33 S CA 0.765 58.929 58.200 -0.060 0.000 0.991 33 S CB -0.725 62.489 63.200 0.024 0.000 0.823 33 S HN 0.278 nan 8.310 nan 0.000 0.469 34 L N 1.771 122.909 121.223 -0.141 0.000 2.017 34 L HA 0.012 4.354 4.340 0.003 0.000 0.208 34 L C 2.380 179.242 176.870 -0.013 0.000 1.073 34 L CA 1.836 56.600 54.840 -0.127 0.000 0.745 34 L CB -0.738 41.139 42.059 -0.305 0.000 0.894 34 L HN 0.229 nan 8.230 nan 0.000 0.432 35 K N -0.606 119.767 120.400 -0.044 0.000 2.097 35 K HA -0.125 4.197 4.320 0.003 0.000 0.206 35 K C 2.066 178.648 176.600 -0.030 0.000 1.049 35 K CA 1.283 57.556 56.287 -0.023 0.000 0.933 35 K CB -0.397 32.083 32.500 -0.035 0.000 0.717 35 K HN 0.493 nan 8.250 nan 0.000 0.442 36 A N 1.046 123.824 122.820 -0.071 0.000 1.877 36 A HA -0.142 4.180 4.320 0.003 0.000 0.216 36 A C 1.954 179.437 177.584 -0.167 0.000 1.186 36 A CA 1.226 53.178 52.037 -0.142 0.000 0.620 36 A CB -0.718 18.147 19.000 -0.225 0.000 0.822 36 A HN 0.168 nan 8.150 nan 0.000 0.443 37 F N 0.377 120.227 119.950 -0.166 0.000 2.095 37 F HA -0.164 4.365 4.527 0.003 0.000 0.298 37 F C 2.364 178.035 175.800 -0.215 0.000 1.104 37 F CA 2.055 59.928 58.000 -0.212 0.000 1.232 37 F CB -0.182 38.670 39.000 -0.245 0.000 0.987 37 F HN 0.136 nan 8.300 nan 0.000 0.475 38 K N -0.442 119.995 120.400 0.061 0.000 2.097 38 K HA -0.216 4.106 4.320 0.003 0.000 0.206 38 K C 1.977 178.571 176.600 -0.009 0.000 1.049 38 K CA 1.502 57.818 56.287 0.049 0.000 0.933 38 K CB -0.217 32.369 32.500 0.143 0.000 0.717 38 K HN 0.103 nan 8.250 nan 0.000 0.442 39 E N 0.839 121.024 120.200 -0.026 0.000 2.051 39 E HA -0.154 4.198 4.350 0.003 0.000 0.192 39 E C 1.856 178.412 176.600 -0.073 0.000 0.991 39 E CA 1.401 57.781 56.400 -0.035 0.000 0.799 39 E CB -0.076 29.597 29.700 -0.046 0.000 0.748 39 E HN 0.178 nan 8.360 nan 0.000 0.449 40 V N -0.942 118.900 119.914 -0.121 0.000 2.626 40 V HA -0.138 3.984 4.120 0.003 0.000 0.252 40 V C 2.205 178.201 176.094 -0.163 0.000 1.067 40 V CA 1.463 63.685 62.300 -0.131 0.000 1.081 40 V CB -0.595 31.133 31.823 -0.160 0.000 0.686 40 V HN 0.206 nan 8.190 nan 0.000 0.468 41 L N 0.924 121.978 121.223 -0.282 0.000 2.068 41 L HA -0.063 4.279 4.340 0.003 0.000 0.204 41 L C 2.915 179.605 176.870 -0.299 0.000 1.076 41 L CA 2.108 56.633 54.840 -0.524 0.000 0.753 41 L CB -0.613 40.649 42.059 -1.328 0.000 0.910 41 L HN 0.431 nan 8.230 nan 0.000 0.439 42 K N -0.656 119.695 120.400 -0.081 0.000 2.280 42 K HA -0.129 4.193 4.320 0.003 0.000 0.202 42 K C 0.992 177.646 176.600 0.090 0.000 1.047 42 K CA 1.274 57.678 56.287 0.196 0.000 0.942 42 K CB -0.279 32.356 32.500 0.226 0.000 0.739 42 K HN 0.315 nan 8.250 nan 0.000 0.457 43 N N 0.555 119.265 118.700 0.017 0.000 2.276 43 N HA 0.045 4.787 4.740 0.003 0.000 0.212 43 N C 0.320 175.832 175.510 0.003 0.000 1.127 43 N CA 0.828 53.884 53.050 0.011 0.000 0.834 43 N CB 1.238 39.722 38.487 -0.004 0.000 1.014 43 N HN 0.601 nan 8.380 nan 0.000 0.491 44 G N 0.168 108.970 108.800 0.003 0.000 2.175 44 G HA2 -0.217 3.745 3.960 0.003 0.000 0.182 44 G HA3 -0.217 3.745 3.960 0.003 0.000 0.182 44 G C 0.192 175.080 174.900 -0.020 0.000 1.003 44 G CA -0.380 44.720 45.100 0.000 0.000 0.666 44 G HN 0.242 nan 8.290 nan 0.000 0.506 45 T N 1.589 116.115 114.554 -0.047 0.000 2.902 45 T HA 0.304 4.656 4.350 0.003 0.000 0.301 45 T C 1.046 175.722 174.700 -0.040 0.000 1.012 45 T CA 0.707 62.776 62.100 -0.052 0.000 1.151 45 T CB 0.891 69.710 68.868 -0.081 0.000 0.946 45 T HN 0.216 nan 8.240 nan 0.000 0.542 46 D N 2.003 122.375 120.400 -0.046 0.000 2.277 46 D HA 0.167 4.809 4.640 0.003 0.000 0.209 46 D C 0.553 176.810 176.300 -0.070 0.000 0.970 46 D CA 0.829 54.788 54.000 -0.069 0.000 0.874 46 D CB 0.645 41.376 40.800 -0.115 0.000 0.982 46 D HN 0.441 nan 8.370 nan 0.000 0.504 47 I N 1.213 121.753 120.570 -0.050 0.000 2.569 47 I HA 0.207 4.379 4.170 0.003 0.000 0.290 47 I C -1.249 174.890 176.117 0.037 0.000 1.088 47 I CA -0.938 60.359 61.300 -0.005 0.000 1.047 47 I CB 3.020 40.987 38.000 -0.054 0.000 1.237 47 I HN -0.216 nan 8.210 nan 0.000 0.421 48 L N 6.285 127.573 121.223 0.109 0.000 2.307 48 L HA 0.462 4.804 4.340 0.003 0.000 0.284 48 L C -0.490 176.417 176.870 0.062 0.000 1.023 48 L CA 0.117 54.984 54.840 0.044 0.000 0.810 48 L CB 1.234 43.241 42.059 -0.087 0.000 1.231 48 L HN 0.490 nan 8.230 nan 0.000 0.423 49 E N 6.229 126.470 120.200 0.069 0.000 2.113 49 E HA 0.360 4.712 4.350 0.003 0.000 0.273 49 E C -0.939 175.693 176.600 0.054 0.000 0.924 49 E CA -0.310 56.171 56.400 0.135 0.000 0.764 49 E CB 1.582 31.449 29.700 0.278 0.000 1.104 49 E HN 0.525 nan 8.360 nan 0.000 0.406 50 I N 2.534 123.139 120.570 0.059 0.000 2.304 50 I HA 0.208 4.380 4.170 0.003 0.000 0.291 50 I C 0.800 176.955 176.117 0.063 0.000 1.018 50 I CA -0.447 60.865 61.300 0.020 0.000 1.260 50 I CB 1.235 39.151 38.000 -0.139 0.000 1.390 50 I HN 0.484 nan 8.210 nan 0.000 0.475 51 G N 6.398 115.161 108.800 -0.062 0.000 2.355 51 G HA2 0.267 4.230 3.960 0.003 0.000 0.276 51 G HA3 0.267 4.230 3.960 0.003 0.000 0.276 51 G C -0.820 174.242 174.900 0.271 0.000 1.198 51 G CA -0.187 44.976 45.100 0.106 0.000 0.876 51 G HN 0.402 nan 8.290 nan 0.000 0.478 52 F N 5.270 125.348 119.950 0.213 0.000 2.334 52 F HA 0.483 5.011 4.527 0.002 0.000 0.367 52 F C -2.109 173.886 175.800 0.325 0.000 1.115 52 F CA -3.687 54.460 58.000 0.246 0.000 1.116 52 F CB 1.462 40.627 39.000 0.276 0.000 1.230 52 F HN 0.211 nan 8.300 nan 0.000 0.484 53 P HA 0.006 nan 4.420 nan 0.000 0.264 53 P C -1.211 176.401 177.300 0.519 0.000 1.183 53 P CA 0.624 64.046 63.100 0.537 0.000 0.763 53 P CB 0.185 32.120 31.700 0.392 0.000 0.807 54 F N 1.914 122.075 119.950 0.351 0.000 2.578 54 F HA 0.312 4.843 4.527 0.006 0.000 0.311 54 F C 1.151 176.824 175.800 -0.211 0.000 1.094 54 F CA -0.812 57.110 58.000 -0.131 0.000 0.923 54 F CB 1.560 40.302 39.000 -0.431 0.000 1.230 54 F HN 0.282 nan 8.300 nan 0.000 0.450 55 S N 0.866 116.006 115.700 -0.934 0.000 2.515 55 S HA -0.016 4.456 4.470 0.003 0.000 0.231 55 S C 0.311 174.398 174.600 -0.854 0.000 0.987 55 S CA 1.172 58.925 58.200 -0.745 0.000 0.936 55 S CB -0.231 62.628 63.200 -0.568 0.000 0.766 55 S HN 0.604 nan 8.310 nan 0.000 0.528 56 D N 1.570 121.142 120.400 -1.380 0.000 2.945 56 D HA 0.268 4.910 4.640 0.003 0.000 0.340 56 D C -2.836 173.153 176.300 -0.518 0.000 1.240 56 D CA -1.838 51.716 54.000 -0.743 0.000 0.749 56 D CB 1.029 41.495 40.800 -0.556 0.000 1.217 56 D HN 0.117 nan 8.370 nan 0.000 0.514 57 P HA -0.013 nan 4.420 nan 0.000 0.238 57 P C 1.303 178.527 177.300 -0.126 0.000 1.729 57 P CA -0.096 62.633 63.100 -0.619 0.000 1.055 57 P CB 0.164 31.347 31.700 -0.861 0.000 1.980 58 V N -0.792 119.123 119.914 0.000 0.000 2.867 58 V HA -0.094 4.029 4.120 0.003 0.000 0.260 58 V C 1.896 178.061 176.094 0.119 0.000 1.099 58 V CA 1.716 64.054 62.300 0.064 0.000 1.122 58 V CB -1.412 30.454 31.823 0.071 0.000 0.708 58 V HN 0.264 nan 8.190 nan 0.000 0.490 59 A N -0.766 122.202 122.820 0.248 0.000 2.308 59 A HA 0.216 4.538 4.320 0.003 0.000 0.217 59 A C 0.800 178.442 177.584 0.096 0.000 1.216 59 A CA 0.063 52.179 52.037 0.132 0.000 0.864 59 A CB -0.255 18.774 19.000 0.049 0.000 0.902 59 A HN 0.588 nan 8.150 nan 0.000 0.499 60 D N -0.258 120.227 120.400 0.142 0.000 2.277 60 D HA 0.446 5.088 4.640 0.003 0.000 0.250 60 D C 0.518 176.843 176.300 0.043 0.000 1.032 60 D CA 0.145 54.203 54.000 0.097 0.000 0.947 60 D CB 1.680 42.598 40.800 0.197 0.000 1.159 60 D HN 0.185 nan 8.370 nan 0.000 0.460 61 G N 0.670 109.480 108.800 0.015 0.000 2.621 61 G HA2 0.210 4.172 3.960 0.003 0.000 0.271 61 G HA3 0.210 4.172 3.960 0.003 0.000 0.271 61 G C -1.709 173.196 174.900 0.007 0.000 1.236 61 G CA -0.775 44.325 45.100 -0.001 0.000 0.958 61 G HN 0.214 nan 8.290 nan 0.000 0.512 62 P HA -0.119 nan 4.420 nan 0.000 0.214 62 P C 2.127 179.425 177.300 -0.004 0.000 1.163 62 P CA 2.124 65.222 63.100 -0.003 0.000 0.889 62 P CB 0.019 31.715 31.700 -0.007 0.000 0.790 63 T N -0.575 113.975 114.554 -0.007 0.000 2.708 63 T HA -0.117 4.235 4.350 0.003 0.000 0.266 63 T C 1.757 176.431 174.700 -0.043 0.000 1.037 63 T CA 1.198 63.289 62.100 -0.015 0.000 1.146 63 T CB -0.880 67.988 68.868 0.001 0.000 0.865 63 T HN 0.085 nan 8.240 nan 0.000 0.435 64 I N 0.828 121.396 120.570 -0.003 0.000 2.439 64 I HA -0.124 4.048 4.170 0.003 0.000 0.251 64 I C 2.698 178.892 176.117 0.128 0.000 1.139 64 I CA 1.026 62.346 61.300 0.034 0.000 1.438 64 I CB -0.418 37.623 38.000 0.067 0.000 1.085 64 I HN 0.292 nan 8.210 nan 0.000 0.427 65 Q N 0.237 120.108 119.800 0.118 0.000 2.170 65 Q HA -0.145 4.197 4.340 0.003 0.000 0.203 65 Q C 2.444 178.475 176.000 0.052 0.000 0.976 65 Q CA 1.264 57.142 55.803 0.125 0.000 0.858 65 Q CB -0.067 28.687 28.738 0.027 0.000 0.907 65 Q HN 0.383 nan 8.270 nan 0.000 0.433 66 V N 0.871 120.766 119.914 -0.032 0.000 2.427 66 V HA -0.259 3.863 4.120 0.003 0.000 0.248 66 V C 2.258 178.216 176.094 -0.227 0.000 1.051 66 V CA 1.738 63.988 62.300 -0.084 0.000 1.048 66 V CB -0.871 30.907 31.823 -0.076 0.000 0.666 66 V HN 0.379 nan 8.190 nan 0.000 0.456 67 A N -0.712 121.842 122.820 -0.444 0.000 1.902 67 A HA -0.274 4.048 4.320 0.003 0.000 0.217 67 A C 1.982 179.423 177.584 -0.239 0.000 1.181 67 A CA 2.214 53.784 52.037 -0.778 0.000 0.623 67 A CB -0.826 17.757 19.000 -0.696 0.000 0.818 67 A HN 0.676 nan 8.150 nan 0.000 0.443 68 H N -0.848 118.178 119.070 -0.074 0.000 2.290 68 H HA -0.143 4.415 4.556 0.003 0.000 0.298 68 H C 2.151 177.486 175.328 0.011 0.000 1.087 68 H CA 1.949 58.011 56.048 0.024 0.000 1.291 68 H CB -0.048 29.727 29.762 0.021 0.000 1.369 68 H HN 0.724 nan 8.280 nan 0.000 0.492 69 E N 0.348 120.615 120.200 0.111 0.000 2.038 69 E HA -0.178 4.174 4.350 0.003 0.000 0.195 69 E C 2.188 178.834 176.600 0.078 0.000 1.000 69 E CA 1.633 58.069 56.400 0.059 0.000 0.803 69 E CB -0.021 29.694 29.700 0.025 0.000 0.750 69 E HN 0.228 nan 8.360 nan 0.000 0.448 70 V N 1.213 121.183 119.914 0.094 0.000 2.343 70 V HA -0.254 3.868 4.120 0.003 0.000 0.247 70 V C 2.484 178.683 176.094 0.175 0.000 1.051 70 V CA 1.803 64.198 62.300 0.160 0.000 1.036 70 V CB -0.831 31.172 31.823 0.302 0.000 0.654 70 V HN 0.478 nan 8.190 nan 0.000 0.451 71 A N -0.443 122.489 122.820 0.186 0.000 1.902 71 A HA -0.161 4.161 4.320 0.003 0.000 0.217 71 A C 2.251 179.934 177.584 0.164 0.000 1.181 71 A CA 1.780 53.932 52.037 0.192 0.000 0.623 71 A CB -0.536 18.578 19.000 0.190 0.000 0.818 71 A HN 0.484 nan 8.150 nan 0.000 0.443 72 L N -0.884 120.428 121.223 0.149 0.000 2.093 72 L HA -0.180 4.162 4.340 0.003 0.000 0.208 72 L C 2.599 179.526 176.870 0.095 0.000 1.085 72 L CA 1.518 56.435 54.840 0.129 0.000 0.755 72 L CB -0.355 41.763 42.059 0.098 0.000 0.904 72 L HN 0.392 nan 8.230 nan 0.000 0.435 73 K N -0.133 120.318 120.400 0.085 0.000 2.103 73 K HA -0.153 4.169 4.320 0.003 0.000 0.207 73 K C 1.614 178.256 176.600 0.071 0.000 1.048 73 K CA 1.211 57.538 56.287 0.067 0.000 0.930 73 K CB -0.159 32.380 32.500 0.065 0.000 0.716 73 K HN 0.317 nan 8.250 nan 0.000 0.444 74 N N -0.144 118.610 118.700 0.090 0.000 2.550 74 N HA -0.059 4.683 4.740 0.003 0.000 0.186 74 N C 0.919 176.474 175.510 0.074 0.000 1.110 74 N CA 1.203 54.304 53.050 0.085 0.000 0.912 74 N CB 0.545 39.097 38.487 0.108 0.000 0.968 74 N HN 0.427 nan 8.380 nan 0.000 0.448 75 G N 0.211 109.059 108.800 0.080 0.000 2.132 75 G HA2 -0.225 3.737 3.960 0.003 0.000 0.234 75 G HA3 -0.225 3.737 3.960 0.003 0.000 0.234 75 G C 0.007 174.956 174.900 0.082 0.000 0.989 75 G CA -0.476 44.666 45.100 0.070 0.000 0.676 75 G HN 0.177 nan 8.290 nan 0.000 0.522 76 I N 0.866 121.507 120.570 0.117 0.000 2.710 76 I HA 0.254 4.426 4.170 0.003 0.000 0.286 76 I C 1.152 177.368 176.117 0.165 0.000 1.181 76 I CA 0.814 62.193 61.300 0.131 0.000 1.430 76 I CB 0.193 38.305 38.000 0.186 0.000 1.367 76 I HN 0.287 nan 8.210 nan 0.000 0.577 77 R N 3.796 124.360 120.500 0.107 0.000 2.869 77 R HA 0.263 4.605 4.340 0.003 0.000 0.263 77 R C 0.613 176.921 176.300 0.012 0.000 1.066 77 R CA -0.841 55.352 56.100 0.155 0.000 0.960 77 R CB 0.683 31.056 30.300 0.122 0.000 1.221 77 R HN 0.331 nan 8.270 nan 0.000 0.474 78 F N 2.271 122.121 119.950 -0.166 0.000 2.115 78 F HA -0.228 4.300 4.527 0.001 0.000 0.300 78 F C 1.573 177.174 175.800 -0.331 0.000 1.092 78 F CA 2.119 59.847 58.000 -0.452 0.000 1.245 78 F CB 0.012 38.910 39.000 -0.170 0.000 0.995 78 F HN 0.555 nan 8.300 nan 0.000 0.481 79 E N 0.414 120.458 120.200 -0.259 0.000 2.118 79 E HA -0.189 4.163 4.350 0.003 0.000 0.195 79 E C 1.932 178.340 176.600 -0.320 0.000 0.992 79 E CA 1.580 57.776 56.400 -0.339 0.000 0.804 79 E CB -0.571 29.024 29.700 -0.175 0.000 0.741 79 E HN 0.483 nan 8.360 nan 0.000 0.458 80 D N -0.283 119.970 120.400 -0.246 0.000 2.144 80 D HA -0.086 4.556 4.640 0.003 0.000 0.200 80 D C 1.986 178.203 176.300 -0.138 0.000 0.978 80 D CA 0.703 54.571 54.000 -0.220 0.000 0.833 80 D CB -0.226 40.472 40.800 -0.169 0.000 0.961 80 D HN 0.062 nan 8.370 nan 0.000 0.470 81 V N 1.412 121.179 119.914 -0.245 0.000 2.343 81 V HA -0.205 3.917 4.120 0.003 0.000 0.247 81 V C 2.644 178.546 176.094 -0.319 0.000 1.051 81 V CA 1.151 63.283 62.300 -0.279 0.000 1.036 81 V CB -0.457 31.106 31.823 -0.434 0.000 0.654 81 V HN 0.181 nan 8.190 nan 0.000 0.451 82 L N -0.334 120.612 121.223 -0.462 0.000 2.093 82 L HA -0.163 4.179 4.340 0.003 0.000 0.208 82 L C 2.577 179.303 176.870 -0.240 0.000 1.085 82 L CA 1.724 56.315 54.840 -0.416 0.000 0.755 82 L CB -0.567 41.126 42.059 -0.611 0.000 0.904 82 L HN 0.418 nan 8.230 nan 0.000 0.435 83 E N 0.813 120.890 120.200 -0.205 0.000 2.051 83 E HA -0.275 4.077 4.350 0.003 0.000 0.192 83 E C 2.330 178.914 176.600 -0.027 0.000 0.991 83 E CA 1.276 57.613 56.400 -0.105 0.000 0.799 83 E CB -0.034 29.596 29.700 -0.117 0.000 0.748 83 E HN 0.427 nan 8.360 nan 0.000 0.449 84 L N 0.324 121.545 121.223 -0.005 0.000 2.046 84 L HA -0.164 4.178 4.340 0.003 0.000 0.208 84 L C 2.557 179.308 176.870 -0.197 0.000 1.077 84 L CA 1.759 56.543 54.840 -0.092 0.000 0.747 84 L CB -0.373 41.553 42.059 -0.222 0.000 0.896 84 L HN 0.111 nan 8.230 nan 0.000 0.432 85 S N -0.481 115.102 115.700 -0.196 0.000 2.356 85 S HA -0.307 4.165 4.470 0.003 0.000 0.223 85 S C 2.003 176.649 174.600 0.077 0.000 1.032 85 S CA 1.771 59.913 58.200 -0.097 0.000 1.005 85 S CB -0.370 62.804 63.200 -0.043 0.000 0.867 85 S HN 0.663 nan 8.310 nan 0.000 0.449 86 E N -0.425 119.781 120.200 0.010 0.000 2.110 86 E HA -0.127 4.225 4.350 0.003 0.000 0.193 86 E C 1.873 178.503 176.600 0.049 0.000 0.988 86 E CA 1.643 58.059 56.400 0.026 0.000 0.804 86 E CB -0.347 29.339 29.700 -0.024 0.000 0.745 86 E HN 0.562 nan 8.360 nan 0.000 0.458 87 T N 1.269 115.843 114.554 0.033 0.000 2.708 87 T HA -0.111 4.241 4.350 0.003 0.000 0.266 87 T C 1.839 176.600 174.700 0.102 0.000 1.037 87 T CA 1.252 63.379 62.100 0.046 0.000 1.146 87 T CB -0.138 68.749 68.868 0.031 0.000 0.865 87 T HN 0.164 nan 8.240 nan 0.000 0.435 88 L N 0.541 121.846 121.223 0.136 0.000 2.109 88 L HA 0.017 4.359 4.340 0.003 0.000 0.207 88 L C 2.787 179.943 176.870 0.478 0.000 1.086 88 L CA 0.889 55.913 54.840 0.307 0.000 0.760 88 L CB -0.451 41.686 42.059 0.130 0.000 0.910 88 L HN 0.098 nan 8.230 nan 0.000 0.437 89 R N 1.232 121.978 120.500 0.409 0.000 2.105 89 R HA -0.167 4.175 4.340 0.003 0.000 0.239 89 R C 2.066 178.406 176.300 0.066 0.000 1.135 89 R CA 1.601 57.803 56.100 0.169 0.000 0.967 89 R CB -0.288 30.043 30.300 0.052 0.000 0.861 89 R HN 0.241 nan 8.270 nan 0.000 0.442 90 K N -0.189 120.247 120.400 0.061 0.000 2.097 90 K HA -0.161 4.161 4.320 0.003 0.000 0.206 90 K C 2.019 178.583 176.600 -0.060 0.000 1.049 90 K CA 1.760 58.044 56.287 -0.005 0.000 0.933 90 K CB -0.108 32.388 32.500 -0.006 0.000 0.717 90 K HN 0.363 nan 8.250 nan 0.000 0.442 91 E N -0.438 119.714 120.200 -0.080 0.000 2.250 91 E HA -0.020 4.332 4.350 0.003 0.000 0.192 91 E C -0.415 175.790 176.600 -0.658 0.000 0.986 91 E CA 0.357 56.532 56.400 -0.376 0.000 0.849 91 E CB 0.417 29.832 29.700 -0.475 0.000 0.797 91 E HN 0.109 nan 8.360 nan 0.000 0.482 92 F N 0.783 120.759 119.950 0.044 0.000 2.531 92 F HA 0.293 4.821 4.527 0.002 0.000 0.333 92 F C -1.854 173.911 175.800 -0.058 0.000 1.292 92 F CA -1.952 56.068 58.000 0.034 0.000 1.184 92 F CB 1.558 40.635 39.000 0.129 0.000 1.426 92 F HN -0.035 nan 8.300 nan 0.000 0.559 93 P HA -0.182 nan 4.420 nan 0.000 0.222 93 P C 0.738 177.982 177.300 -0.093 0.000 1.147 93 P CA 1.603 64.660 63.100 -0.070 0.000 0.790 93 P CB 0.311 31.974 31.700 -0.062 0.000 0.780 94 D N -1.222 119.152 120.400 -0.044 0.000 2.367 94 D HA -0.003 4.639 4.640 0.003 0.000 0.207 94 D C 0.680 176.941 176.300 -0.065 0.000 1.034 94 D CA -0.067 53.902 54.000 -0.051 0.000 0.861 94 D CB -0.177 40.613 40.800 -0.017 0.000 0.943 94 D HN 0.076 nan 8.370 nan 0.000 0.515 95 I N 2.736 123.274 120.570 -0.054 0.000 2.436 95 I HA 0.198 4.370 4.170 0.003 0.000 0.289 95 I C -2.285 173.760 176.117 -0.120 0.000 1.083 95 I CA -2.524 58.766 61.300 -0.017 0.000 1.372 95 I CB 0.296 38.400 38.000 0.173 0.000 1.408 95 I HN -0.286 nan 8.210 nan 0.000 0.516 96 P HA 0.102 nan 4.420 nan 0.000 0.267 96 P C -0.767 176.708 177.300 0.292 0.000 1.205 96 P CA 0.245 63.362 63.100 0.027 0.000 0.765 96 P CB 0.208 31.920 31.700 0.020 0.000 0.828 97 F N 3.393 123.366 119.950 0.037 0.000 2.426 97 F HA 0.396 4.926 4.527 0.004 0.000 0.348 97 F C 0.256 176.116 175.800 0.100 0.000 1.124 97 F CA -1.080 56.951 58.000 0.051 0.000 1.008 97 F CB 0.618 39.639 39.000 0.034 0.000 1.139 97 F HN 0.034 nan 8.300 nan 0.000 0.452 98 L N 5.039 126.435 121.223 0.289 0.000 2.296 98 L HA 0.427 4.769 4.340 0.003 0.000 0.286 98 L C -0.619 176.420 176.870 0.282 0.000 1.023 98 L CA -1.075 53.929 54.840 0.274 0.000 0.812 98 L CB 1.916 44.102 42.059 0.213 0.000 1.223 98 L HN 0.345 nan 8.230 nan 0.000 0.421 99 L N 4.592 126.045 121.223 0.383 0.000 2.260 99 L HA 0.372 4.714 4.340 0.003 0.000 0.289 99 L C -0.095 176.959 176.870 0.306 0.000 1.057 99 L CA -0.140 54.901 54.840 0.334 0.000 0.811 99 L CB 1.145 43.429 42.059 0.376 0.000 1.184 99 L HN 0.597 nan 8.230 nan 0.000 0.429 100 M N 5.647 125.428 119.600 0.301 0.000 2.151 100 M HA 0.384 4.866 4.480 0.003 0.000 0.349 100 M C -0.466 176.007 176.300 0.288 0.000 1.284 100 M CA 0.517 55.996 55.300 0.299 0.000 1.173 100 M CB 0.230 33.094 32.600 0.440 0.000 1.469 100 M HN 0.682 nan 8.290 nan 0.000 0.439 101 T N 4.190 118.829 114.554 0.142 0.000 2.916 101 T HA 0.520 4.872 4.350 0.003 0.000 0.298 101 T C -0.974 173.636 174.700 -0.150 0.000 1.031 101 T CA -0.412 61.731 62.100 0.073 0.000 0.993 101 T CB 0.500 69.445 68.868 0.128 0.000 1.045 101 T HN 0.451 nan 8.240 nan 0.000 0.454 102 Y N 2.333 122.408 120.300 -0.375 0.000 2.296 102 Y HA 0.220 4.773 4.550 0.005 0.000 0.343 102 Y C 1.329 176.937 175.900 -0.486 0.000 1.292 102 Y CA -0.149 57.651 58.100 -0.499 0.000 1.490 102 Y CB 0.293 38.116 38.460 -1.062 0.000 1.359 102 Y HN 0.816 nan 8.280 nan 0.000 0.599 103 Y N 1.081 121.194 120.300 -0.311 0.000 2.220 103 Y HA -0.228 4.323 4.550 0.001 0.000 0.291 103 Y C 2.230 177.967 175.900 -0.272 0.000 1.129 103 Y CA 1.975 59.911 58.100 -0.273 0.000 1.161 103 Y CB -0.330 38.027 38.460 -0.171 0.000 0.997 103 Y HN 0.750 nan 8.280 nan 0.000 0.522 104 N N 0.060 118.551 118.700 -0.348 0.000 2.094 104 N HA -0.174 4.568 4.740 0.003 0.000 0.191 104 N C -0.990 174.354 175.510 -0.277 0.000 1.023 104 N CA 1.800 54.709 53.050 -0.236 0.000 0.857 104 N CB -0.960 37.549 38.487 0.037 0.000 1.013 104 N HN 0.272 nan 8.380 nan 0.000 0.426 105 P HA -0.079 nan 4.420 nan 0.000 0.216 105 P C 1.467 178.493 177.300 -0.457 0.000 1.150 105 P CA 1.006 63.912 63.100 -0.323 0.000 0.837 105 P CB 0.003 31.399 31.700 -0.507 0.000 0.786 106 I N -2.103 117.962 120.570 -0.841 0.000 2.179 106 I HA -0.248 3.924 4.170 0.003 0.000 0.242 106 I C 2.246 178.008 176.117 -0.592 0.000 1.088 106 I CA 1.408 62.030 61.300 -1.129 0.000 1.357 106 I CB -0.720 36.583 38.000 -1.162 0.000 1.051 106 I HN -0.093 nan 8.210 nan 0.000 0.409 107 F N 2.150 121.666 119.950 -0.723 0.000 2.102 107 F HA -0.238 4.290 4.527 0.002 0.000 0.298 107 F C 2.752 178.415 175.800 -0.229 0.000 1.105 107 F CA 1.789 59.523 58.000 -0.443 0.000 1.239 107 F CB -0.435 38.302 39.000 -0.438 0.000 0.991 107 F HN -0.155 nan 8.300 nan 0.000 0.474 108 R N 0.560 120.865 120.500 -0.326 0.000 2.083 108 R HA -0.162 4.180 4.340 0.003 0.000 0.237 108 R C 2.301 178.458 176.300 -0.239 0.000 1.137 108 R CA 2.432 58.358 56.100 -0.290 0.000 0.951 108 R CB -0.597 29.662 30.300 -0.069 0.000 0.851 108 R HN 0.468 nan 8.270 nan 0.000 0.434 109 I N -0.268 120.209 120.570 -0.155 0.000 2.439 109 I HA 0.045 4.217 4.170 0.003 0.000 0.251 109 I C 0.666 176.739 176.117 -0.074 0.000 1.139 109 I CA 0.937 62.203 61.300 -0.057 0.000 1.438 109 I CB 0.037 38.050 38.000 0.021 0.000 1.085 109 I HN 0.539 nan 8.210 nan 0.000 0.427 110 G N 0.053 108.769 108.800 -0.140 0.000 3.363 110 G HA2 -0.095 3.867 3.960 0.003 0.000 0.685 110 G HA3 -0.095 3.867 3.960 0.003 0.000 0.685 110 G C -0.137 174.760 174.900 -0.005 0.000 1.199 110 G CA -0.890 44.150 45.100 -0.099 0.000 0.946 110 G HN -0.053 nan 8.290 nan 0.000 0.558 111 L N 1.471 122.694 121.223 0.001 0.000 2.013 111 L HA -0.072 4.270 4.340 0.003 0.000 0.212 111 L C 2.850 179.814 176.870 0.156 0.000 1.073 111 L CA 2.562 57.451 54.840 0.082 0.000 0.753 111 L CB -0.300 41.824 42.059 0.109 0.000 0.890 111 L HN 0.734 nan 8.230 nan 0.000 0.432 112 E N -0.316 119.967 120.200 0.138 0.000 2.031 112 E HA -0.266 4.086 4.350 0.003 0.000 0.193 112 E C 2.222 178.844 176.600 0.037 0.000 0.994 112 E CA 1.311 57.806 56.400 0.159 0.000 0.800 112 E CB -0.271 29.533 29.700 0.173 0.000 0.752 112 E HN 0.465 nan 8.360 nan 0.000 0.447 113 K N 0.019 120.460 120.400 0.068 0.000 2.026 113 K HA -0.161 4.161 4.320 0.003 0.000 0.208 113 K C 2.202 178.866 176.600 0.107 0.000 1.048 113 K CA 1.105 57.429 56.287 0.062 0.000 0.929 113 K CB -0.333 32.218 32.500 0.084 0.000 0.713 113 K HN -0.010 nan 8.250 nan 0.000 0.439 114 F N 1.312 121.257 119.950 -0.008 0.000 2.095 114 F HA -0.298 4.229 4.527 0.000 0.000 0.298 114 F C 2.194 178.088 175.800 0.157 0.000 1.104 114 F CA 1.629 59.630 58.000 0.000 0.000 1.232 114 F CB -0.412 38.480 39.000 -0.180 0.000 0.987 114 F HN 0.145 nan 8.300 nan 0.000 0.475 115 C N 0.070 119.559 119.300 0.314 0.000 2.466 115 C HA -0.081 4.381 4.460 0.003 0.000 0.278 115 C C 2.817 177.596 174.990 -0.350 0.000 1.288 115 C CA 1.060 60.160 59.018 0.137 0.000 1.722 115 C CB -1.202 26.584 27.740 0.077 0.000 2.017 115 C HN 0.483 nan 8.230 nan 0.000 0.488 116 R N 0.688 120.755 120.500 -0.722 0.000 2.070 116 R HA -0.093 4.249 4.340 0.003 0.000 0.233 116 R C 2.110 178.294 176.300 -0.193 0.000 1.137 116 R CA 1.504 57.200 56.100 -0.674 0.000 0.945 116 R CB -0.371 29.670 30.300 -0.430 0.000 0.845 116 R HN 0.470 nan 8.270 nan 0.000 0.430 117 L N 0.183 121.352 121.223 -0.090 0.000 2.083 117 L HA -0.149 4.193 4.340 0.003 0.000 0.209 117 L C 2.528 179.355 176.870 -0.071 0.000 1.083 117 L CA 1.243 56.044 54.840 -0.065 0.000 0.752 117 L CB -0.298 41.733 42.059 -0.048 0.000 0.899 117 L HN 0.257 nan 8.230 nan 0.000 0.433 118 S N -0.384 115.327 115.700 0.019 0.000 2.348 118 S HA -0.235 4.237 4.470 0.003 0.000 0.221 118 S C 2.037 176.683 174.600 0.076 0.000 1.033 118 S CA 1.457 59.710 58.200 0.089 0.000 1.010 118 S CB -0.247 63.174 63.200 0.369 0.000 0.891 118 S HN 0.268 nan 8.310 nan 0.000 0.442 119 R N 1.655 122.190 120.500 0.058 0.000 2.081 119 R HA -0.034 4.308 4.340 0.003 0.000 0.235 119 R C 2.160 178.478 176.300 0.030 0.000 1.131 119 R CA 1.843 57.974 56.100 0.051 0.000 0.960 119 R CB -0.584 29.763 30.300 0.078 0.000 0.856 119 R HN 0.539 nan 8.270 nan 0.000 0.436 120 E N -0.109 120.096 120.200 0.008 0.000 2.110 120 E HA -0.166 4.186 4.350 0.003 0.000 0.193 120 E C 0.597 177.185 176.600 -0.020 0.000 0.988 120 E CA 1.030 57.428 56.400 -0.004 0.000 0.804 120 E CB 0.159 29.849 29.700 -0.018 0.000 0.745 120 E HN 0.091 nan 8.360 nan 0.000 0.458 121 K N -0.732 119.646 120.400 -0.036 0.000 2.504 121 K HA 0.091 4.413 4.320 0.003 0.000 0.199 121 K C 0.868 177.475 176.600 0.011 0.000 1.028 121 K CA 0.715 56.976 56.287 -0.043 0.000 1.164 121 K CB 0.913 33.344 32.500 -0.116 0.000 0.877 121 K HN 0.344 nan 8.250 nan 0.000 0.508 122 G N 0.779 109.594 108.800 0.024 0.000 2.218 122 G HA2 -0.190 3.772 3.960 0.003 0.000 0.216 122 G HA3 -0.190 3.772 3.960 0.003 0.000 0.216 122 G C 0.144 175.099 174.900 0.091 0.000 0.994 122 G CA -0.546 44.574 45.100 0.033 0.000 0.637 122 G HN 0.176 nan 8.290 nan 0.000 0.505 123 I N 2.190 122.851 120.570 0.152 0.000 2.588 123 I HA 0.208 4.380 4.170 0.003 0.000 0.283 123 I C 0.798 176.998 176.117 0.138 0.000 1.119 123 I CA 0.132 61.567 61.300 0.225 0.000 1.419 123 I CB 0.841 39.021 38.000 0.299 0.000 1.394 123 I HN 0.089 nan 8.210 nan 0.000 0.562 124 D N 3.920 124.409 120.400 0.148 0.000 2.324 124 D HA 0.180 4.822 4.640 0.003 0.000 0.212 124 D C 0.908 177.249 176.300 0.067 0.000 0.984 124 D CA 0.612 54.660 54.000 0.079 0.000 0.885 124 D CB 1.327 42.167 40.800 0.067 0.000 0.996 124 D HN 0.715 nan 8.370 nan 0.000 0.505 125 G N -0.361 108.518 108.800 0.132 0.000 2.608 125 G HA2 0.459 4.421 3.960 0.003 0.000 0.291 125 G HA3 0.459 4.421 3.960 0.003 0.000 0.291 125 G C -1.742 173.376 174.900 0.363 0.000 1.425 125 G CA -0.626 44.534 45.100 0.100 0.000 0.787 125 G HN -0.146 nan 8.290 nan 0.000 0.484 126 F N -0.505 119.586 119.950 0.235 0.000 2.538 126 F HA 0.734 5.270 4.527 0.014 0.000 0.325 126 F C 0.253 176.156 175.800 0.171 0.000 1.066 126 F CA -1.923 56.227 58.000 0.251 0.000 0.946 126 F CB 2.143 41.336 39.000 0.322 0.000 1.199 126 F HN 0.167 nan 8.300 nan 0.000 0.473 127 I N 2.637 123.417 120.570 0.350 0.000 2.468 127 I HA 0.350 4.522 4.170 0.003 0.000 0.284 127 I C -1.257 174.940 176.117 0.134 0.000 1.038 127 I CA -0.657 60.752 61.300 0.182 0.000 1.083 127 I CB 1.879 39.997 38.000 0.196 0.000 1.223 127 I HN 0.137 nan 8.210 nan 0.000 0.443 128 V N 8.503 128.486 119.914 0.115 0.000 2.284 128 V HA 0.220 4.342 4.120 0.003 0.000 0.274 128 V C -1.660 174.378 176.094 -0.095 0.000 1.023 128 V CA -1.198 61.112 62.300 0.017 0.000 0.808 128 V CB 1.100 33.012 31.823 0.148 0.000 1.035 128 V HN 0.577 nan 8.190 nan 0.000 0.445 129 P HA -0.157 nan 4.420 nan 0.000 0.216 129 P C 0.715 177.870 177.300 -0.241 0.000 1.150 129 P CA 1.444 64.348 63.100 -0.327 0.000 0.843 129 P CB 0.176 31.525 31.700 -0.585 0.000 0.787 130 D N -1.830 118.428 120.400 -0.236 0.000 2.593 130 D HA 0.049 4.691 4.640 0.003 0.000 0.241 130 D C 0.157 176.417 176.300 -0.067 0.000 1.257 130 D CA -0.658 53.292 54.000 -0.084 0.000 0.828 130 D CB -0.908 39.920 40.800 0.047 0.000 1.049 130 D HN -0.004 nan 8.370 nan 0.000 0.490 131 L N 1.920 123.100 121.223 -0.072 0.000 2.660 131 L HA 0.198 4.540 4.340 0.003 0.000 0.272 131 L C -2.371 174.375 176.870 -0.206 0.000 1.194 131 L CA -0.826 53.934 54.840 -0.134 0.000 0.945 131 L CB -0.026 42.015 42.059 -0.030 0.000 1.212 131 L HN -0.167 nan 8.230 nan 0.000 0.490 132 P HA 0.155 nan 4.420 nan 0.000 0.271 132 P C -2.124 175.034 177.300 -0.236 0.000 1.220 132 P CA -1.027 61.908 63.100 -0.274 0.000 0.768 132 P CB 0.441 31.932 31.700 -0.348 0.000 0.848 133 P HA -0.242 nan 4.420 nan 0.000 0.217 133 P C 1.271 178.494 177.300 -0.129 0.000 1.151 133 P CA 1.450 64.480 63.100 -0.116 0.000 0.849 133 P CB -0.167 31.485 31.700 -0.079 0.000 0.787 134 E N -0.472 119.646 120.200 -0.137 0.000 2.478 134 E HA -0.160 4.192 4.350 0.003 0.000 0.198 134 E C 0.991 177.501 176.600 -0.150 0.000 1.046 134 E CA 1.107 57.434 56.400 -0.122 0.000 0.870 134 E CB -0.470 29.168 29.700 -0.104 0.000 0.818 134 E HN 0.278 nan 8.360 nan 0.000 0.527 135 E N 0.291 120.352 120.200 -0.232 0.000 2.473 135 E HA 0.231 4.583 4.350 0.003 0.000 0.204 135 E C 1.772 178.242 176.600 -0.218 0.000 0.994 135 E CA 0.709 56.949 56.400 -0.266 0.000 0.945 135 E CB 0.421 29.765 29.700 -0.592 0.000 0.990 135 E HN 0.326 nan 8.360 nan 0.000 0.493 136 A N 1.774 124.462 122.820 -0.221 0.000 1.908 136 A HA -0.243 4.079 4.320 0.003 0.000 0.218 136 A C 2.037 179.499 177.584 -0.203 0.000 1.181 136 A CA 1.679 53.578 52.037 -0.229 0.000 0.627 136 A CB -0.409 18.465 19.000 -0.209 0.000 0.818 136 A HN 0.186 nan 8.150 nan 0.000 0.445 137 E N -1.083 119.036 120.200 -0.136 0.000 2.077 137 E HA -0.217 4.135 4.350 0.003 0.000 0.193 137 E C 2.097 178.658 176.600 -0.064 0.000 0.989 137 E CA 1.277 57.619 56.400 -0.097 0.000 0.800 137 E CB -0.102 29.559 29.700 -0.064 0.000 0.746 137 E HN 0.672 nan 8.360 nan 0.000 0.452 138 E N 0.992 121.169 120.200 -0.039 0.000 2.106 138 E HA -0.160 4.192 4.350 0.003 0.000 0.192 138 E C 1.887 178.507 176.600 0.033 0.000 0.984 138 E CA 0.476 56.881 56.400 0.009 0.000 0.806 138 E CB -0.128 29.594 29.700 0.036 0.000 0.750 138 E HN 0.138 nan 8.360 nan 0.000 0.458 139 L N 0.776 122.012 121.223 0.022 0.000 2.056 139 L HA -0.089 4.253 4.340 0.003 0.000 0.207 139 L C 1.831 178.713 176.870 0.021 0.000 1.078 139 L CA 1.870 56.751 54.840 0.069 0.000 0.749 139 L CB -0.282 41.827 42.059 0.082 0.000 0.901 139 L HN -0.007 nan 8.230 nan 0.000 0.433 140 K N -0.527 119.817 120.400 -0.093 0.000 2.148 140 K HA -0.050 4.272 4.320 0.003 0.000 0.204 140 K C 2.083 178.673 176.600 -0.017 0.000 1.050 140 K CA 1.134 57.358 56.287 -0.105 0.000 0.942 140 K CB -0.352 32.032 32.500 -0.193 0.000 0.724 140 K HN 0.468 nan 8.250 nan 0.000 0.446 141 A N 0.979 123.796 122.820 -0.005 0.000 1.933 141 A HA -0.105 4.217 4.320 0.003 0.000 0.218 141 A C 2.328 179.938 177.584 0.044 0.000 1.175 141 A CA 1.313 53.358 52.037 0.014 0.000 0.628 141 A CB -0.459 18.549 19.000 0.013 0.000 0.814 141 A HN 0.066 nan 8.150 nan 0.000 0.444 142 V N -0.362 119.607 119.914 0.091 0.000 2.407 142 V HA -0.238 3.884 4.120 0.003 0.000 0.245 142 V C 2.567 178.803 176.094 0.237 0.000 1.041 142 V CA 1.931 64.334 62.300 0.172 0.000 1.040 142 V CB -0.712 31.245 31.823 0.223 0.000 0.671 142 V HN 0.548 nan 8.190 nan 0.000 0.455 143 M N -0.130 119.582 119.600 0.186 0.000 2.149 143 M HA -0.239 4.243 4.480 0.003 0.000 0.261 143 M C 2.306 178.676 176.300 0.117 0.000 1.064 143 M CA 1.850 57.246 55.300 0.160 0.000 1.102 143 M CB -0.503 32.132 32.600 0.058 0.000 1.369 143 M HN 0.226 nan 8.290 nan 0.000 0.408 144 K N 0.949 121.383 120.400 0.057 0.000 2.097 144 K HA -0.180 4.142 4.320 0.003 0.000 0.206 144 K C 1.633 178.201 176.600 -0.053 0.000 1.049 144 K CA 1.407 57.700 56.287 0.010 0.000 0.933 144 K CB 0.048 32.548 32.500 -0.001 0.000 0.717 144 K HN 0.284 nan 8.250 nan 0.000 0.442 145 K N -0.640 119.678 120.400 -0.136 0.000 2.360 145 K HA -0.152 4.170 4.320 0.003 0.000 0.201 145 K C 0.653 176.870 176.600 -0.638 0.000 1.046 145 K CA 1.193 57.231 56.287 -0.414 0.000 0.945 145 K CB 0.037 32.187 32.500 -0.583 0.000 0.750 145 K HN 0.290 nan 8.250 nan 0.000 0.464 146 Y N -0.958 119.354 120.300 0.019 0.000 2.641 146 Y HA 0.170 4.729 4.550 0.014 0.000 0.248 146 Y C 0.063 175.962 175.900 -0.002 0.000 1.170 146 Y CA -0.770 57.340 58.100 0.016 0.000 1.201 146 Y CB 0.665 39.143 38.460 0.030 0.000 1.232 146 Y HN -0.354 nan 8.280 nan 0.000 0.537 147 V N 1.293 121.249 119.914 0.069 0.000 5.820 147 V HA -0.312 3.810 4.120 0.003 0.000 0.300 147 V C -0.332 175.787 176.094 0.041 0.000 0.585 147 V CA 0.322 62.649 62.300 0.046 0.000 0.629 147 V CB -2.000 29.843 31.823 0.034 0.000 0.291 147 V HN 0.286 nan 8.190 nan 0.000 0.887 148 L N 0.787 122.022 121.223 0.020 0.000 2.289 148 L HA 0.550 4.892 4.340 0.003 0.000 0.285 148 L C 0.693 177.543 176.870 -0.033 0.000 1.049 148 L CA 0.283 55.075 54.840 -0.082 0.000 0.804 148 L CB 1.840 43.717 42.059 -0.303 0.000 1.195 148 L HN 0.384 nan 8.230 nan 0.000 0.428 149 S N 2.767 118.468 115.700 0.003 0.000 2.499 149 S HA 0.300 4.772 4.470 0.003 0.000 0.275 149 S C -0.570 174.120 174.600 0.151 0.000 1.257 149 S CA -0.473 57.777 58.200 0.084 0.000 1.050 149 S CB 0.179 63.431 63.200 0.088 0.000 0.937 149 S HN 0.307 nan 8.310 nan 0.000 0.490 150 F N 6.153 126.132 119.950 0.048 0.000 2.411 150 F HA 0.520 5.046 4.527 -0.002 0.000 0.350 150 F C -0.478 175.386 175.800 0.107 0.000 1.114 150 F CA -0.871 57.182 58.000 0.088 0.000 1.135 150 F CB 0.856 39.904 39.000 0.079 0.000 1.120 150 F HN 0.257 nan 8.300 nan 0.000 0.495 151 V N 8.975 128.545 119.914 -0.573 0.000 2.257 151 V HA 0.285 4.407 4.120 0.003 0.000 0.269 151 V C -2.038 173.596 176.094 -0.767 0.000 1.040 151 V CA -1.629 60.405 62.300 -0.443 0.000 0.813 151 V CB 0.529 32.291 31.823 -0.103 0.000 1.065 151 V HN 0.627 nan 8.190 nan 0.000 0.457 152 P HA 0.194 nan 4.420 nan 0.000 0.271 152 P C -0.577 176.525 177.300 -0.329 0.000 1.218 152 P CA -0.133 62.643 63.100 -0.539 0.000 0.780 152 P CB 1.438 33.023 31.700 -0.192 0.000 0.901 153 L N 2.007 123.051 121.223 -0.298 0.000 2.292 153 L HA 0.548 4.890 4.340 0.003 0.000 0.284 153 L C 1.165 177.727 176.870 -0.514 0.000 1.065 153 L CA -0.286 54.321 54.840 -0.388 0.000 0.806 153 L CB 1.250 43.107 42.059 -0.337 0.000 1.175 153 L HN 0.479 nan 8.230 nan 0.000 0.431 154 G N 1.711 109.980 108.800 -0.886 0.000 2.420 154 G HA2 0.709 4.671 3.960 0.003 0.000 0.331 154 G HA3 0.709 4.671 3.960 0.003 0.000 0.331 154 G C -1.053 173.395 174.900 -0.754 0.000 1.168 154 G CA -0.393 43.931 45.100 -1.293 0.000 0.936 154 G HN 0.726 nan 8.290 nan 0.000 0.479 155 A N 2.139 124.778 122.820 -0.300 0.000 2.311 155 A HA 0.814 5.136 4.320 0.003 0.000 0.334 155 A C -1.754 175.935 177.584 0.175 0.000 1.139 155 A CA -1.613 50.398 52.037 -0.042 0.000 0.830 155 A CB 1.693 20.664 19.000 -0.049 0.000 1.234 155 A HN 0.384 nan 8.150 nan 0.000 0.483 156 P HA -0.060 nan 4.420 nan 0.000 0.226 156 P C 1.075 178.424 177.300 0.081 0.000 1.153 156 P CA 1.846 65.020 63.100 0.123 0.000 0.777 156 P CB 0.177 31.922 31.700 0.076 0.000 0.794 157 T N -6.078 108.517 114.554 0.068 0.000 3.092 157 T HA 0.208 4.560 4.350 0.003 0.000 0.258 157 T C 0.720 175.452 174.700 0.055 0.000 1.031 157 T CA -0.291 61.836 62.100 0.045 0.000 0.925 157 T CB -0.631 68.251 68.868 0.024 0.000 1.036 157 T HN -0.182 nan 8.240 nan 0.000 0.544 158 S N 3.614 119.369 115.700 0.092 0.000 2.552 158 S HA 0.294 4.766 4.470 0.003 0.000 0.289 158 S C 1.005 175.658 174.600 0.087 0.000 1.304 158 S CA -0.197 58.058 58.200 0.092 0.000 1.063 158 S CB 0.554 63.846 63.200 0.153 0.000 0.848 158 S HN 0.795 nan 8.310 nan 0.000 0.499 159 T N 1.423 116.014 114.554 0.061 0.000 2.788 159 T HA 0.275 4.627 4.350 0.003 0.000 0.287 159 T C 1.254 175.993 174.700 0.065 0.000 1.007 159 T CA -0.600 61.529 62.100 0.049 0.000 1.005 159 T CB 0.479 69.366 68.868 0.032 0.000 1.012 159 T HN 0.581 nan 8.240 nan 0.000 0.530 160 R N 0.346 120.874 120.500 0.048 0.000 2.096 160 R HA -0.038 4.304 4.340 0.003 0.000 0.235 160 R C 2.611 178.941 176.300 0.051 0.000 1.127 160 R CA 1.430 57.559 56.100 0.049 0.000 0.968 160 R CB -0.230 30.086 30.300 0.027 0.000 0.861 160 R HN 0.667 nan 8.270 nan 0.000 0.440 161 K N -0.014 120.410 120.400 0.039 0.000 2.097 161 K HA -0.136 4.186 4.320 0.003 0.000 0.205 161 K C 2.136 178.765 176.600 0.048 0.000 1.050 161 K CA 0.968 57.276 56.287 0.035 0.000 0.938 161 K CB -0.047 32.468 32.500 0.024 0.000 0.718 161 K HN -0.100 nan 8.250 nan 0.000 0.442 162 R N 1.706 122.239 120.500 0.055 0.000 2.115 162 R HA 0.011 4.353 4.340 0.003 0.000 0.230 162 R C 1.771 178.130 176.300 0.099 0.000 1.111 162 R CA 1.130 57.266 56.100 0.060 0.000 0.976 162 R CB -0.476 29.853 30.300 0.048 0.000 0.870 162 R HN 0.170 nan 8.270 nan 0.000 0.445 163 I N 0.443 121.096 120.570 0.138 0.000 2.226 163 I HA -0.297 3.876 4.170 0.003 0.000 0.245 163 I C 1.996 178.217 176.117 0.174 0.000 1.100 163 I CA 1.530 62.967 61.300 0.227 0.000 1.374 163 I CB -0.230 37.911 38.000 0.234 0.000 1.057 163 I HN 0.185 nan 8.210 nan 0.000 0.413 164 K N 0.631 121.090 120.400 0.098 0.000 2.097 164 K HA -0.123 4.199 4.320 0.003 0.000 0.206 164 K C 2.083 178.726 176.600 0.071 0.000 1.049 164 K CA 1.204 57.529 56.287 0.062 0.000 0.933 164 K CB -0.148 32.374 32.500 0.035 0.000 0.717 164 K HN 0.300 nan 8.250 nan 0.000 0.442 165 L N 0.727 121.994 121.223 0.073 0.000 2.156 165 L HA -0.128 4.215 4.340 0.003 0.000 0.208 165 L C 2.263 179.190 176.870 0.095 0.000 1.095 165 L CA 0.853 55.734 54.840 0.069 0.000 0.770 165 L CB -0.290 41.800 42.059 0.052 0.000 0.914 165 L HN 0.154 nan 8.230 nan 0.000 0.439 166 I N -1.090 119.549 120.570 0.116 0.000 2.202 166 I HA -0.357 3.815 4.170 0.003 0.000 0.242 166 I C 2.810 179.032 176.117 0.175 0.000 1.091 166 I CA 1.051 62.429 61.300 0.131 0.000 1.368 166 I CB -0.406 37.666 38.000 0.120 0.000 1.058 166 I HN 0.408 nan 8.210 nan 0.000 0.410 167 c N 1.474 120.194 118.600 0.201 0.000 2.413 167 c HA -0.190 4.382 4.570 0.003 0.000 0.276 167 c C 2.698 176.856 174.090 0.113 0.000 1.248 167 c CA 1.499 57.927 56.329 0.165 0.000 1.742 167 c CB -1.022 41.525 42.510 0.062 0.000 2.017 167 c HN 0.471 nan 8.230 nan 0.000 0.481 168 E N 0.282 120.538 120.200 0.094 0.000 2.150 168 E HA -0.090 4.262 4.350 0.003 0.000 0.193 168 E C 2.293 178.958 176.600 0.108 0.000 0.985 168 E CA 1.202 57.651 56.400 0.080 0.000 0.814 168 E CB -0.243 29.493 29.700 0.059 0.000 0.752 168 E HN 0.754 nan 8.360 nan 0.000 0.466 169 A N 1.467 124.374 122.820 0.144 0.000 2.067 169 A HA 0.192 4.514 4.320 0.003 0.000 0.217 169 A C 1.401 179.162 177.584 0.295 0.000 1.156 169 A CA 0.566 52.736 52.037 0.221 0.000 0.683 169 A CB -0.058 19.110 19.000 0.280 0.000 0.808 169 A HN 0.202 nan 8.150 nan 0.000 0.455 170 A N 0.262 123.199 122.820 0.194 0.000 2.409 170 A HA 0.397 4.719 4.320 0.003 0.000 0.262 170 A C 0.449 178.117 177.584 0.140 0.000 1.113 170 A CA -0.145 51.980 52.037 0.145 0.000 0.790 170 A CB 0.224 19.293 19.000 0.116 0.000 1.046 170 A HN 0.325 nan 8.150 nan 0.000 0.496 171 D N 1.271 121.756 120.400 0.142 0.000 2.162 171 D HA -0.022 4.620 4.640 0.003 0.000 0.205 171 D C 1.113 177.470 176.300 0.096 0.000 0.964 171 D CA 1.564 55.636 54.000 0.120 0.000 0.847 171 D CB 0.433 41.310 40.800 0.129 0.000 0.988 171 D HN 0.835 nan 8.370 nan 0.000 0.480 172 E N -1.201 119.057 120.200 0.097 0.000 2.617 172 E HA 0.169 4.521 4.350 0.003 0.000 0.208 172 E C 0.509 177.156 176.600 0.078 0.000 0.888 172 E CA 0.053 56.511 56.400 0.097 0.000 1.485 172 E CB 1.403 31.181 29.700 0.129 0.000 1.482 172 E HN 0.143 nan 8.360 nan 0.000 0.813 173 M N -1.053 118.593 119.600 0.077 0.000 2.682 173 M HA 0.572 5.054 4.480 0.003 0.000 0.272 173 M C -1.457 174.871 176.300 0.046 0.000 1.232 173 M CA -0.717 54.607 55.300 0.040 0.000 0.849 173 M CB 2.526 35.190 32.600 0.107 0.000 1.695 173 M HN -0.291 nan 8.290 nan 0.000 0.481 174 T N 1.188 115.768 114.554 0.043 0.000 2.907 174 T HA 0.608 4.960 4.350 0.003 0.000 0.292 174 T C -2.160 172.588 174.700 0.081 0.000 1.043 174 T CA -0.359 61.749 62.100 0.013 0.000 1.003 174 T CB 1.588 70.446 68.868 -0.016 0.000 1.084 174 T HN 0.572 nan 8.240 nan 0.000 0.483 175 Y N 2.522 122.742 120.300 -0.135 0.000 2.332 175 Y HA 0.633 5.184 4.550 0.002 0.000 0.326 175 Y C -2.045 173.762 175.900 -0.155 0.000 0.978 175 Y CA -2.418 55.639 58.100 -0.072 0.000 1.205 175 Y CB 0.238 38.661 38.460 -0.063 0.000 1.131 175 Y HN 0.543 nan 8.280 nan 0.000 0.462 176 F N 5.547 125.543 119.950 0.077 0.000 2.420 176 F HA 0.676 5.204 4.527 0.002 0.000 0.342 176 F C -0.294 175.450 175.800 -0.093 0.000 1.113 176 F CA -0.550 57.390 58.000 -0.099 0.000 1.059 176 F CB 1.694 40.649 39.000 -0.076 0.000 1.128 176 F HN 0.322 nan 8.300 nan 0.000 0.475 177 V N 2.240 122.094 119.914 -0.099 0.000 3.204 177 V HA 0.473 4.595 4.120 0.003 0.000 0.298 177 V C -1.274 174.794 176.094 -0.043 0.000 1.328 177 V CA -0.627 61.635 62.300 -0.064 0.000 1.035 177 V CB 2.466 34.097 31.823 -0.321 0.000 1.095 177 V HN 0.613 nan 8.190 nan 0.000 0.442 178 S N 3.169 118.886 115.700 0.029 0.000 2.411 178 S HA 0.615 5.087 4.470 0.003 0.000 0.294 178 S C -0.536 174.047 174.600 -0.029 0.000 1.115 178 S CA 0.094 58.306 58.200 0.019 0.000 1.071 178 S CB 0.747 63.990 63.200 0.071 0.000 0.967 178 S HN 1.169 nan 8.310 nan 0.000 0.488 185 A N 2.120 124.941 122.820 0.002 0.000 2.425 185 A HA 0.674 4.996 4.320 0.003 0.000 0.242 185 A C 0.910 178.498 177.584 0.006 0.000 1.077 185 A CA -0.321 51.718 52.037 0.003 0.000 0.781 185 A CB 0.259 19.261 19.000 0.004 0.000 1.020 185 A HN 0.688 nan 8.150 nan 0.000 0.494 186 R N 1.250 121.753 120.500 0.006 0.000 2.756 186 R HA 0.054 4.396 4.340 0.003 0.000 0.264 186 R C 0.282 176.593 176.300 0.018 0.000 1.026 186 R CA 0.309 56.415 56.100 0.011 0.000 1.121 186 R CB -0.081 30.224 30.300 0.008 0.000 0.999 186 R HN 0.835 nan 8.270 nan 0.000 0.449 187 E N 1.370 121.587 120.200 0.028 0.000 2.391 187 E HA 0.036 4.388 4.350 0.003 0.000 0.255 187 E C 0.651 177.274 176.600 0.039 0.000 1.187 187 E CA -0.110 56.311 56.400 0.035 0.000 0.941 187 E CB 0.724 30.453 29.700 0.048 0.000 1.010 187 E HN 0.321 nan 8.360 nan 0.000 0.458 188 K N 0.282 120.704 120.400 0.037 0.000 2.370 188 K HA 0.194 4.516 4.320 0.003 0.000 0.194 188 K C 0.464 177.095 176.600 0.051 0.000 1.070 188 K CA 0.363 56.672 56.287 0.037 0.000 0.998 188 K CB 0.500 33.015 32.500 0.026 0.000 0.911 188 K HN 0.315 nan 8.250 nan 0.000 0.533 189 L N 1.744 123.001 121.223 0.057 0.000 3.025 189 L HA 0.195 4.537 4.340 0.003 0.000 0.307 189 L C -1.970 174.952 176.870 0.086 0.000 1.303 189 L CA -0.956 53.926 54.840 0.071 0.000 0.817 189 L CB 1.037 43.121 42.059 0.041 0.000 1.227 189 L HN -0.098 nan 8.230 nan 0.000 0.571 190 P HA -0.285 nan 4.420 nan 0.000 0.215 190 P C 1.372 178.773 177.300 0.170 0.000 1.157 190 P CA 1.554 64.745 63.100 0.152 0.000 0.874 190 P CB 0.262 32.082 31.700 0.201 0.000 0.790 191 Y N 1.580 121.939 120.300 0.097 0.000 2.114 191 Y HA -0.199 4.353 4.550 0.004 0.000 0.284 191 Y C 2.821 178.636 175.900 -0.141 0.000 1.143 191 Y CA 2.253 60.317 58.100 -0.061 0.000 1.135 191 Y CB -0.898 37.499 38.460 -0.105 0.000 0.980 191 Y HN -0.058 nan 8.280 nan 0.000 0.499 192 E N -0.029 120.161 120.200 -0.016 0.000 2.118 192 E HA -0.301 4.051 4.350 0.003 0.000 0.195 192 E C 2.512 178.983 176.600 -0.215 0.000 0.992 192 E CA 1.463 57.782 56.400 -0.134 0.000 0.804 192 E CB -0.265 29.433 29.700 -0.003 0.000 0.741 192 E HN 0.461 nan 8.360 nan 0.000 0.458 193 R N 0.440 120.865 120.500 -0.125 0.000 2.062 193 R HA -0.105 4.237 4.340 0.003 0.000 0.231 193 R C 2.529 178.728 176.300 -0.168 0.000 1.136 193 R CA 1.496 57.530 56.100 -0.110 0.000 0.948 193 R CB -0.375 29.905 30.300 -0.033 0.000 0.845 193 R HN 0.333 nan 8.270 nan 0.000 0.430 194 I N 1.018 121.481 120.570 -0.177 0.000 2.394 194 I HA -0.253 3.919 4.170 0.003 0.000 0.251 194 I C 2.337 178.211 176.117 -0.406 0.000 1.136 194 I CA 1.286 62.479 61.300 -0.178 0.000 1.425 194 I CB -0.072 37.908 38.000 -0.034 0.000 1.079 194 I HN 0.235 nan 8.210 nan 0.000 0.425 195 K N 0.988 120.949 120.400 -0.732 0.000 2.025 195 K HA -0.208 4.114 4.320 0.003 0.000 0.207 195 K C 2.108 178.308 176.600 -0.667 0.000 1.049 195 K CA 1.418 56.975 56.287 -1.216 0.000 0.933 195 K CB 0.017 31.666 32.500 -1.419 0.000 0.714 195 K HN 0.251 nan 8.250 nan 0.000 0.438 196 K N 0.401 120.545 120.400 -0.426 0.000 2.057 196 K HA -0.159 4.163 4.320 0.003 0.000 0.206 196 K C 2.154 178.627 176.600 -0.211 0.000 1.050 196 K CA 1.231 57.362 56.287 -0.261 0.000 0.935 196 K CB -0.062 32.331 32.500 -0.178 0.000 0.715 196 K HN -0.060 nan 8.250 nan 0.000 0.439 197 K N 1.268 121.540 120.400 -0.215 0.000 2.057 197 K HA -0.093 4.230 4.320 0.003 0.000 0.207 197 K C 1.779 178.197 176.600 -0.303 0.000 1.049 197 K CA 1.151 57.327 56.287 -0.185 0.000 0.931 197 K CB -0.350 32.077 32.500 -0.122 0.000 0.714 197 K HN -0.095 nan 8.250 nan 0.000 0.440 198 V N 1.365 121.044 119.914 -0.391 0.000 2.427 198 V HA -0.194 3.928 4.120 0.003 0.000 0.248 198 V C 1.911 177.932 176.094 -0.122 0.000 1.051 198 V CA 1.997 64.064 62.300 -0.389 0.000 1.048 198 V CB -0.463 31.256 31.823 -0.172 0.000 0.666 198 V HN 0.397 nan 8.190 nan 0.000 0.456 199 E N -0.147 119.977 120.200 -0.127 0.000 2.150 199 E HA -0.247 4.105 4.350 0.003 0.000 0.193 199 E C 2.200 178.773 176.600 -0.046 0.000 0.985 199 E CA 1.136 57.498 56.400 -0.064 0.000 0.814 199 E CB -0.068 29.570 29.700 -0.102 0.000 0.752 199 E HN 0.684 nan 8.360 nan 0.000 0.466 200 E N 0.299 120.462 120.200 -0.062 0.000 2.106 200 E HA -0.208 4.144 4.350 0.003 0.000 0.192 200 E C 1.856 178.458 176.600 0.004 0.000 0.984 200 E CA 0.644 57.025 56.400 -0.032 0.000 0.806 200 E CB -0.051 29.631 29.700 -0.029 0.000 0.750 200 E HN 0.292 nan 8.360 nan 0.000 0.458 201 Y N 0.999 121.218 120.300 -0.136 0.000 2.145 201 Y HA -0.170 4.380 4.550 0.001 0.000 0.286 201 Y C 2.252 178.118 175.900 -0.057 0.000 1.145 201 Y CA 1.784 59.827 58.100 -0.095 0.000 1.148 201 Y CB -0.113 38.210 38.460 -0.228 0.000 0.981 201 Y HN -0.101 nan 8.280 nan 0.000 0.507 202 R N 0.852 121.340 120.500 -0.020 0.000 2.127 202 R HA -0.193 4.149 4.340 0.003 0.000 0.238 202 R C 2.222 178.445 176.300 -0.127 0.000 1.134 202 R CA 1.836 57.885 56.100 -0.084 0.000 0.975 202 R CB -0.398 29.907 30.300 0.009 0.000 0.865 202 R HN 0.785 nan 8.270 nan 0.000 0.447 203 E N -0.572 119.570 120.200 -0.097 0.000 2.358 203 E HA -0.100 4.252 4.350 0.003 0.000 0.195 203 E C 1.249 177.787 176.600 -0.103 0.000 1.010 203 E CA 0.825 57.177 56.400 -0.081 0.000 0.856 203 E CB 0.047 29.715 29.700 -0.052 0.000 0.795 203 E HN 0.336 nan 8.360 nan 0.000 0.504 204 L N -0.204 120.929 121.223 -0.150 0.000 2.638 204 L HA 0.326 4.668 4.340 0.003 0.000 0.232 204 L C 0.463 177.200 176.870 -0.222 0.000 1.099 204 L CA -0.463 54.290 54.840 -0.144 0.000 0.883 204 L CB 1.303 43.306 42.059 -0.093 0.000 1.136 204 L HN 0.181 nan 8.230 nan 0.000 0.492 205 c N -0.258 118.105 118.600 -0.395 0.000 2.609 205 c HA 0.356 4.928 4.570 0.003 0.000 0.313 205 c C 0.483 174.352 174.090 -0.368 0.000 1.175 205 c CA -0.589 55.463 56.329 -0.462 0.000 1.434 205 c CB 1.506 43.482 42.510 -0.890 0.000 2.005 205 c HN 0.264 nan 8.230 nan 0.000 0.471 206 D N 1.827 122.109 120.400 -0.196 0.000 2.349 206 D HA 0.073 4.715 4.640 0.003 0.000 0.214 206 D C 0.185 176.442 176.300 -0.071 0.000 1.063 206 D CA 0.395 54.328 54.000 -0.113 0.000 0.847 206 D CB 0.424 41.184 40.800 -0.067 0.000 0.933 206 D HN 0.562 nan 8.370 nan 0.000 0.513 207 K N 1.929 122.297 120.400 -0.052 0.000 2.298 207 K HA 0.249 4.571 4.320 0.003 0.000 0.280 207 K C -2.488 174.124 176.600 0.019 0.000 1.032 207 K CA -1.573 54.717 56.287 0.006 0.000 0.958 207 K CB 0.514 33.057 32.500 0.072 0.000 0.978 207 K HN -0.168 nan 8.250 nan 0.000 0.472 208 P HA -0.113 nan 4.420 nan 0.000 0.264 208 P C -0.958 176.205 177.300 -0.228 0.000 1.179 208 P CA -0.045 62.788 63.100 -0.446 0.000 0.763 208 P CB 0.543 31.420 31.700 -1.372 0.000 0.806 209 V N 4.565 124.397 119.914 -0.136 0.000 2.709 209 V HA 0.573 4.695 4.120 0.003 0.000 0.308 209 V C -0.674 175.415 176.094 -0.009 0.000 1.062 209 V CA -0.817 61.456 62.300 -0.046 0.000 0.901 209 V CB 2.202 33.961 31.823 -0.106 0.000 1.003 209 V HN 0.381 nan 8.190 nan 0.000 0.425 210 V N 4.647 124.608 119.914 0.079 0.000 2.769 210 V HA 0.886 5.008 4.120 0.003 0.000 0.312 210 V C -0.683 175.535 176.094 0.206 0.000 1.058 210 V CA -0.614 61.749 62.300 0.105 0.000 0.952 210 V CB 1.705 33.567 31.823 0.066 0.000 1.019 210 V HN 0.655 nan 8.190 nan 0.000 0.445 211 V N 2.562 122.574 119.914 0.162 0.000 2.540 211 V HA 0.779 4.901 4.120 0.003 0.000 0.302 211 V C 0.779 177.057 176.094 0.307 0.000 1.035 211 V CA 0.101 62.558 62.300 0.262 0.000 0.873 211 V CB 1.695 33.608 31.823 0.150 0.000 0.992 211 V HN 1.284 nan 8.190 nan 0.000 0.428 212 G N 3.069 112.146 108.800 0.462 0.000 2.338 212 G HA2 0.651 4.613 3.960 0.003 0.000 0.298 212 G HA3 0.651 4.613 3.960 0.003 0.000 0.298 212 G C -1.395 173.755 174.900 0.417 0.000 1.140 212 G CA -0.112 45.238 45.100 0.417 0.000 0.860 212 G HN 0.485 nan 8.290 nan 0.000 0.470 213 F N 0.863 120.903 119.950 0.150 0.000 2.672 213 F HA 0.487 5.015 4.527 0.003 0.000 0.311 213 F C 0.337 176.196 175.800 0.098 0.000 1.113 213 F CA -0.854 57.228 58.000 0.137 0.000 0.996 213 F CB 1.725 40.840 39.000 0.192 0.000 1.286 213 F HN 0.712 nan 8.300 nan 0.000 0.441 214 G N 4.520 113.139 108.800 -0.301 0.000 2.690 214 G HA2 0.479 4.441 3.960 0.003 0.000 0.294 214 G HA3 0.479 4.441 3.960 0.003 0.000 0.294 214 G C -0.677 174.218 174.900 -0.008 0.000 0.793 214 G CA 0.207 45.219 45.100 -0.147 0.000 1.818 214 G HN 0.841 nan 8.290 nan 0.000 0.515 215 V N 0.337 120.322 119.914 0.119 0.000 2.881 215 V HA 0.887 5.009 4.120 0.003 0.000 0.316 215 V C 0.502 176.660 176.094 0.107 0.000 1.070 215 V CA -0.210 62.186 62.300 0.161 0.000 0.976 215 V CB 2.004 33.973 31.823 0.244 0.000 1.038 215 V HN 0.683 nan 8.190 nan 0.000 0.446 216 S N -0.550 115.221 115.700 0.118 0.000 2.874 216 S HA 0.418 4.890 4.470 0.003 0.000 0.257 216 S C -0.024 174.631 174.600 0.093 0.000 0.975 216 S CA -0.590 57.661 58.200 0.084 0.000 1.326 216 S CB 0.100 63.334 63.200 0.056 0.000 1.215 216 S HN 0.713 nan 8.310 nan 0.000 0.679 217 K N 2.036 122.518 120.400 0.136 0.000 2.426 217 K HA 0.400 4.722 4.320 0.003 0.000 0.251 217 K C 0.536 177.172 176.600 0.059 0.000 0.941 217 K CA -0.616 55.729 56.287 0.096 0.000 0.808 217 K CB 2.076 34.650 32.500 0.123 0.000 1.265 217 K HN 0.241 nan 8.250 nan 0.000 0.432 218 K N 0.482 120.890 120.400 0.013 0.000 2.113 218 K HA -0.203 4.119 4.320 0.003 0.000 0.208 218 K C 0.701 177.275 176.600 -0.042 0.000 1.047 218 K CA 1.772 58.056 56.287 -0.005 0.000 0.928 218 K CB 0.048 32.541 32.500 -0.011 0.000 0.716 218 K HN 0.350 nan 8.250 nan 0.000 0.446 219 E N 0.626 120.751 120.200 -0.125 0.000 2.118 219 E HA -0.157 4.195 4.350 0.003 0.000 0.195 219 E C 2.015 178.463 176.600 -0.253 0.000 0.992 219 E CA 1.386 57.649 56.400 -0.229 0.000 0.804 219 E CB -0.178 29.298 29.700 -0.374 0.000 0.741 219 E HN 0.501 nan 8.360 nan 0.000 0.458 220 H N -0.922 118.169 119.070 0.035 0.000 2.482 220 H HA 0.269 4.827 4.556 0.003 0.000 0.286 220 H C 1.908 177.275 175.328 0.065 0.000 1.017 220 H CA 0.994 57.073 56.048 0.051 0.000 1.322 220 H CB -0.123 29.687 29.762 0.079 0.000 1.426 220 H HN 0.209 nan 8.280 nan 0.000 0.546 221 A N 1.436 124.337 122.820 0.135 0.000 1.898 221 A HA -0.163 4.159 4.320 0.003 0.000 0.216 221 A C 2.463 180.069 177.584 0.037 0.000 1.181 221 A CA 1.364 53.454 52.037 0.088 0.000 0.620 221 A CB -0.451 18.586 19.000 0.061 0.000 0.819 221 A HN 0.262 nan 8.150 nan 0.000 0.442 222 R N -0.122 120.390 120.500 0.019 0.000 2.120 222 R HA -0.148 4.194 4.340 0.003 0.000 0.234 222 R C 1.952 178.261 176.300 0.015 0.000 1.123 222 R CA 1.604 57.706 56.100 0.002 0.000 0.975 222 R CB -0.233 30.062 30.300 -0.008 0.000 0.866 222 R HN 0.701 nan 8.270 nan 0.000 0.446 223 E N 0.226 120.460 120.200 0.057 0.000 2.051 223 E HA -0.203 4.149 4.350 0.003 0.000 0.192 223 E C 1.971 178.626 176.600 0.093 0.000 0.991 223 E CA 1.259 57.742 56.400 0.137 0.000 0.799 223 E CB -0.026 29.797 29.700 0.204 0.000 0.748 223 E HN 0.310 nan 8.360 nan 0.000 0.449 224 I N 0.723 121.276 120.570 -0.028 0.000 2.226 224 I HA -0.142 4.030 4.170 0.003 0.000 0.245 224 I C 2.522 178.273 176.117 -0.611 0.000 1.100 224 I CA 1.382 62.428 61.300 -0.424 0.000 1.374 224 I CB -1.662 36.225 38.000 -0.188 0.000 1.057 224 I HN 0.129 nan 8.210 nan 0.000 0.413 225 G N 0.701 109.351 108.800 -0.249 0.000 2.498 225 G HA2 -0.217 3.745 3.960 0.003 0.000 0.219 225 G HA3 -0.217 3.745 3.960 0.003 0.000 0.219 225 G C 1.728 176.541 174.900 -0.145 0.000 1.119 225 G CA 1.056 46.050 45.100 -0.177 0.000 0.766 225 G HN 0.547 nan 8.290 nan 0.000 0.552 226 S N 0.448 116.086 115.700 -0.103 0.000 2.481 226 S HA 0.050 4.522 4.470 0.003 0.000 0.231 226 S C 1.609 176.268 174.600 0.097 0.000 0.996 226 S CA 1.106 59.324 58.200 0.030 0.000 0.942 226 S CB -0.369 62.904 63.200 0.123 0.000 0.768 226 S HN 0.754 nan 8.310 nan 0.000 0.520 227 F N -0.613 119.329 119.950 -0.012 0.000 2.856 227 F HA 0.856 5.385 4.527 0.003 0.000 0.338 227 F C 0.074 175.850 175.800 -0.039 0.000 1.100 227 F CA -0.959 57.017 58.000 -0.041 0.000 1.150 227 F CB 0.030 38.978 39.000 -0.088 0.000 1.101 227 F HN 0.335 nan 8.300 nan 0.000 0.548 228 A N 0.251 122.892 122.820 -0.299 0.000 2.532 228 A HA 0.544 4.866 4.320 0.003 0.000 0.290 228 A C -0.081 177.448 177.584 -0.091 0.000 1.143 228 A CA -0.454 51.477 52.037 -0.177 0.000 0.728 228 A CB 0.720 19.542 19.000 -0.295 0.000 1.317 228 A HN 0.103 nan 8.150 nan 0.000 0.414 229 D N -0.125 120.259 120.400 -0.026 0.000 2.349 229 D HA 0.317 4.959 4.640 0.003 0.000 0.215 229 D C 0.709 177.104 176.300 0.159 0.000 1.016 229 D CA 1.625 55.656 54.000 0.051 0.000 0.870 229 D CB 0.713 41.490 40.800 -0.038 0.000 0.917 229 D HN 0.844 nan 8.370 nan 0.000 0.524 230 G N -0.431 108.419 108.800 0.084 0.000 2.506 230 G HA2 0.392 4.354 3.960 0.003 0.000 0.292 230 G HA3 0.392 4.354 3.960 0.003 0.000 0.292 230 G C -2.045 172.867 174.900 0.020 0.000 1.425 230 G CA -0.479 44.676 45.100 0.092 0.000 0.788 230 G HN 0.002 nan 8.290 nan 0.000 0.490 231 V N -0.163 119.763 119.914 0.020 0.000 2.656 231 V HA 0.755 4.877 4.120 0.003 0.000 0.307 231 V C -0.825 175.286 176.094 0.027 0.000 1.051 231 V CA -0.653 61.664 62.300 0.029 0.000 0.893 231 V CB 1.899 33.744 31.823 0.037 0.000 0.999 231 V HN 0.817 nan 8.190 nan 0.000 0.426 232 V N 6.968 126.905 119.914 0.039 0.000 2.398 232 V HA 0.616 4.738 4.120 0.003 0.000 0.286 232 V C -0.152 175.985 176.094 0.071 0.000 1.026 232 V CA -0.377 61.918 62.300 -0.008 0.000 0.868 232 V CB 1.502 33.220 31.823 -0.176 0.000 0.982 232 V HN 0.908 nan 8.190 nan 0.000 0.443 233 V N 2.060 122.009 119.914 0.059 0.000 2.656 233 V HA 1.046 5.168 4.120 0.003 0.000 0.307 233 V C 0.244 176.388 176.094 0.084 0.000 1.051 233 V CA 0.479 62.822 62.300 0.071 0.000 0.893 233 V CB 1.443 33.302 31.823 0.059 0.000 0.999 233 V HN 0.817 nan 8.190 nan 0.000 0.426 234 G N 1.801 110.648 108.800 0.077 0.000 2.604 234 G HA2 0.040 4.002 3.960 0.003 0.000 0.202 234 G HA3 0.040 4.002 3.960 0.003 0.000 0.202 234 G C 1.165 176.125 174.900 0.099 0.000 1.212 234 G CA 0.960 46.141 45.100 0.134 0.000 0.627 234 G HN 0.992 nan 8.290 nan 0.000 0.850 235 S N 1.282 117.003 115.700 0.036 0.000 2.393 235 S HA -0.240 4.232 4.470 0.003 0.000 0.235 235 S C 2.667 177.289 174.600 0.037 0.000 1.061 235 S CA 2.874 61.089 58.200 0.025 0.000 1.129 235 S CB -0.720 62.474 63.200 -0.009 0.000 1.011 235 S HN 0.932 nan 8.310 nan 0.000 0.436 236 A N 0.934 123.770 122.820 0.026 0.000 1.978 236 A HA 0.024 4.346 4.320 0.003 0.000 0.220 236 A C 2.275 179.873 177.584 0.025 0.000 1.170 236 A CA 1.633 53.684 52.037 0.023 0.000 0.636 236 A CB -0.689 18.322 19.000 0.020 0.000 0.810 236 A HN 0.620 nan 8.150 nan 0.000 0.448 237 L N -0.887 120.352 121.223 0.027 0.000 2.095 237 L HA -0.100 4.242 4.340 0.003 0.000 0.204 237 L C 2.480 179.357 176.870 0.010 0.000 1.080 237 L CA 0.839 55.678 54.840 -0.001 0.000 0.759 237 L CB -0.708 41.336 42.059 -0.025 0.000 0.914 237 L HN 0.213 nan 8.230 nan 0.000 0.439 238 V N 0.311 120.263 119.914 0.063 0.000 2.332 238 V HA -0.301 3.821 4.120 0.003 0.000 0.248 238 V C 2.513 178.717 176.094 0.183 0.000 1.055 238 V CA 1.789 64.168 62.300 0.132 0.000 1.038 238 V CB -0.633 31.279 31.823 0.147 0.000 0.651 238 V HN 0.425 nan 8.190 nan 0.000 0.450 239 K N -0.137 120.333 120.400 0.116 0.000 2.032 239 K HA -0.146 4.176 4.320 0.003 0.000 0.209 239 K C 2.109 178.747 176.600 0.064 0.000 1.048 239 K CA 1.479 57.829 56.287 0.105 0.000 0.927 239 K CB -0.353 32.182 32.500 0.059 0.000 0.712 239 K HN 0.368 nan 8.250 nan 0.000 0.441 240 L N 0.374 121.613 121.223 0.026 0.000 2.056 240 L HA -0.151 4.191 4.340 0.003 0.000 0.207 240 L C 2.614 179.460 176.870 -0.040 0.000 1.078 240 L CA 1.000 55.835 54.840 -0.009 0.000 0.749 240 L CB -0.578 41.470 42.059 -0.018 0.000 0.901 240 L HN 0.212 nan 8.230 nan 0.000 0.433 241 A N 0.438 123.229 122.820 -0.047 0.000 1.902 241 A HA -0.118 4.204 4.320 0.003 0.000 0.217 241 A C 2.409 179.866 177.584 -0.212 0.000 1.181 241 A CA 1.645 53.613 52.037 -0.114 0.000 0.623 241 A CB -1.248 17.686 19.000 -0.111 0.000 0.818 241 A HN 0.434 nan 8.150 nan 0.000 0.443 242 G N 0.038 108.725 108.800 -0.188 0.000 2.450 242 G HA2 -0.219 3.743 3.960 0.003 0.000 0.220 242 G HA3 -0.219 3.743 3.960 0.003 0.000 0.220 242 G C 1.394 176.156 174.900 -0.230 0.000 1.130 242 G CA 1.005 45.850 45.100 -0.425 0.000 0.760 242 G HN 0.790 nan 8.290 nan 0.000 0.557 243 Q N -0.441 119.296 119.800 -0.105 0.000 2.222 243 Q HA 0.338 4.680 4.340 0.003 0.000 0.206 243 Q C 0.234 176.188 176.000 -0.077 0.000 0.877 243 Q CA -0.075 55.685 55.803 -0.071 0.000 0.958 243 Q CB 0.077 28.798 28.738 -0.028 0.000 1.075 243 Q HN 0.340 nan 8.270 nan 0.000 0.483 244 K N 1.013 121.348 120.400 -0.109 0.000 3.088 244 K HA -0.176 4.146 4.320 0.003 0.000 0.273 244 K C -0.832 175.731 176.600 -0.063 0.000 1.111 244 K CA 0.874 57.106 56.287 -0.091 0.000 0.803 244 K CB -1.216 31.237 32.500 -0.078 0.000 1.226 244 K HN 0.310 nan 8.250 nan 0.000 0.485 245 K N 1.275 121.642 120.400 -0.056 0.000 2.333 245 K HA 0.161 4.483 4.320 0.003 0.000 0.241 245 K C 1.302 177.877 176.600 -0.042 0.000 1.193 245 K CA -0.423 55.840 56.287 -0.040 0.000 1.142 245 K CB 0.301 32.783 32.500 -0.029 0.000 1.731 245 K HN 0.063 nan 8.250 nan 0.000 0.344 246 I N 1.051 121.594 120.570 -0.044 0.000 2.179 246 I HA -0.256 3.916 4.170 0.003 0.000 0.242 246 I C 2.304 178.402 176.117 -0.032 0.000 1.088 246 I CA 1.589 62.863 61.300 -0.044 0.000 1.357 246 I CB -0.613 37.363 38.000 -0.040 0.000 1.051 246 I HN 0.609 nan 8.210 nan 0.000 0.409 247 E N 1.079 121.265 120.200 -0.023 0.000 2.058 247 E HA -0.258 4.094 4.350 0.003 0.000 0.194 247 E C 1.692 178.283 176.600 -0.015 0.000 0.997 247 E CA 1.660 58.051 56.400 -0.015 0.000 0.801 247 E CB 0.109 29.802 29.700 -0.011 0.000 0.746 247 E HN 0.369 nan 8.360 nan 0.000 0.450 248 D N 0.422 120.812 120.400 -0.017 0.000 2.144 248 D HA -0.157 4.485 4.640 0.003 0.000 0.199 248 D C 1.947 178.236 176.300 -0.017 0.000 0.984 248 D CA 0.514 54.506 54.000 -0.013 0.000 0.834 248 D CB -0.253 40.540 40.800 -0.012 0.000 0.955 248 D HN 0.183 nan 8.370 nan 0.000 0.465 249 L N 0.960 122.167 121.223 -0.028 0.000 1.994 249 L HA -0.022 4.320 4.340 0.003 0.000 0.208 249 L C 2.232 179.081 176.870 -0.035 0.000 1.071 249 L CA 2.198 57.015 54.840 -0.038 0.000 0.745 249 L CB -1.087 40.937 42.059 -0.060 0.000 0.892 249 L HN 0.071 nan 8.230 nan 0.000 0.431 250 G N -0.758 108.024 108.800 -0.031 0.000 2.442 250 G HA2 -0.303 3.659 3.960 0.003 0.000 0.219 250 G HA3 -0.303 3.659 3.960 0.003 0.000 0.219 250 G C 1.435 176.327 174.900 -0.014 0.000 1.141 250 G CA 0.846 45.932 45.100 -0.023 0.000 0.763 250 G HN 0.486 nan 8.290 nan 0.000 0.554 251 N N 0.183 118.877 118.700 -0.010 0.000 2.244 251 N HA -0.059 4.683 4.740 0.003 0.000 0.183 251 N C 2.022 177.531 175.510 -0.002 0.000 1.016 251 N CA 0.722 53.770 53.050 -0.004 0.000 0.866 251 N CB -0.246 38.240 38.487 -0.002 0.000 0.980 251 N HN 0.300 nan 8.380 nan 0.000 0.430 252 L N 0.961 122.181 121.223 -0.004 0.000 2.093 252 L HA -0.011 4.331 4.340 0.003 0.000 0.208 252 L C 1.969 178.839 176.870 0.000 0.000 1.085 252 L CA 1.125 55.966 54.840 0.001 0.000 0.755 252 L CB -0.492 41.567 42.059 0.000 0.000 0.904 252 L HN -0.151 nan 8.230 nan 0.000 0.435 253 V N 0.886 120.793 119.914 -0.010 0.000 2.295 253 V HA -0.305 3.817 4.120 0.003 0.000 0.246 253 V C 2.640 178.731 176.094 -0.005 0.000 1.049 253 V CA 2.198 64.491 62.300 -0.013 0.000 1.024 253 V CB -0.909 30.896 31.823 -0.029 0.000 0.648 253 V HN 0.670 nan 8.190 nan 0.000 0.447 254 K N 0.809 121.207 120.400 -0.003 0.000 2.148 254 K HA -0.232 4.090 4.320 0.003 0.000 0.204 254 K C 1.959 178.561 176.600 0.004 0.000 1.050 254 K CA 1.883 58.170 56.287 0.002 0.000 0.942 254 K CB -0.289 32.213 32.500 0.003 0.000 0.724 254 K HN 0.439 nan 8.250 nan 0.000 0.446 255 E N 1.953 122.156 120.200 0.006 0.000 2.031 255 E HA -0.143 4.209 4.350 0.003 0.000 0.193 255 E C 2.005 178.612 176.600 0.012 0.000 0.994 255 E CA 1.431 57.837 56.400 0.009 0.000 0.800 255 E CB -0.348 29.360 29.700 0.013 0.000 0.752 255 E HN 0.399 nan 8.360 nan 0.000 0.447 256 L N 0.094 121.327 121.223 0.016 0.000 2.017 256 L HA -0.169 4.173 4.340 0.003 0.000 0.208 256 L C 2.576 179.454 176.870 0.014 0.000 1.073 256 L CA 1.553 56.406 54.840 0.022 0.000 0.745 256 L CB -0.530 41.545 42.059 0.026 0.000 0.894 256 L HN 0.130 nan 8.230 nan 0.000 0.432 257 K N 0.635 121.039 120.400 0.007 0.000 2.147 257 K HA -0.227 4.095 4.320 0.003 0.000 0.205 257 K C 1.913 178.516 176.600 0.005 0.000 1.049 257 K CA 1.384 57.673 56.287 0.004 0.000 0.936 257 K CB -0.155 32.346 32.500 0.001 0.000 0.722 257 K HN 0.255 nan 8.250 nan 0.000 0.446 258 E N -1.152 119.050 120.200 0.005 0.000 2.118 258 E HA -0.130 4.222 4.350 0.003 0.000 0.195 258 E C 1.485 178.085 176.600 0.001 0.000 0.992 258 E CA 1.257 57.658 56.400 0.003 0.000 0.804 258 E CB -0.286 29.415 29.700 0.002 0.000 0.741 258 E HN 0.489 nan 8.360 nan 0.000 0.458 259 G N -0.091 108.710 108.800 0.002 0.000 2.920 259 G HA2 -0.033 3.929 3.960 0.003 0.000 0.208 259 G HA3 -0.033 3.929 3.960 0.003 0.000 0.208 259 G C 1.092 175.993 174.900 0.001 0.000 1.159 259 G CA -0.079 45.020 45.100 -0.001 0.000 0.784 259 G HN 0.155 nan 8.290 nan 0.000 0.535 260 L N -0.282 120.943 121.223 0.004 0.000 2.769 260 L HA 0.428 4.770 4.340 0.003 0.000 0.240 260 L C 0.798 177.672 176.870 0.006 0.000 1.163 260 L CA -0.116 54.726 54.840 0.004 0.000 0.962 260 L CB 0.265 42.327 42.059 0.006 0.000 1.258 260 L HN -0.001 nan 8.230 nan 0.000 0.513 261 R N -0.021 120.482 120.500 0.005 0.000 2.795 261 R HA 0.403 4.745 4.340 0.003 0.000 0.275 261 R C -0.176 176.127 176.300 0.006 0.000 0.981 261 R CA -0.854 55.250 56.100 0.007 0.000 0.917 261 R CB 2.049 32.353 30.300 0.006 0.000 1.202 261 R HN 0.036 nan 8.270 nan 0.000 0.469 262 E N 0.000 120.205 120.200 0.008 0.000 2.725 262 E HA 0.000 4.352 4.350 0.003 0.000 0.291 262 E CA 0.000 56.404 56.400 0.007 0.000 0.976 262 E CB 0.000 29.705 29.700 0.008 0.000 0.812 262 E HN 0.000 nan 8.360 nan 0.000 0.440