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 3dtn_1_B DATA FIRST_RESID 12 DATA SEQUENCE SGKYDEQRRK FIPCFDDFYG VSVSIASVDT ENPDILDLGA GTGLLSAFLM DATA SEQUENCE EKYPEATFTL VDMSEKMLEI AKNRFRGNLK VKYIEADYSK YDFEEKYDMV DATA SEQUENCE VSALSIHHLE DEDKKELYKR SYSILKESGI FINADLVHGE TAFIENLNKT DATA SEQUENCE IWRQYVENSG LTEEEIAAGY ERSKLDKDIE MNQQLNWLKE AGFRDVSCIY DATA SEQUENCE KYYQFAVMFG RKT 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.640 174.600 0.066 0.000 1.055 12 S CA 0.000 58.212 58.200 0.021 0.000 1.107 12 S CB 0.000 63.140 63.200 -0.101 0.000 0.593 13 G N 1.771 110.584 108.800 0.022 0.000 2.469 13 G HA2 -0.141 3.825 3.960 0.010 0.000 0.219 13 G HA3 -0.141 3.825 3.960 0.010 0.000 0.219 13 G C 1.540 176.463 174.900 0.038 0.000 1.150 13 G CA 2.152 47.256 45.100 0.007 0.000 0.763 13 G HN 0.938 nan 8.290 nan 0.000 0.561 14 K N -0.170 120.275 120.400 0.076 0.000 2.211 14 K HA 0.070 4.396 4.320 0.010 0.000 0.203 14 K C 2.150 178.763 176.600 0.021 0.000 1.050 14 K CA 1.323 57.628 56.287 0.030 0.000 0.945 14 K CB -0.837 31.666 32.500 0.006 0.000 0.732 14 K HN 0.560 nan 8.250 nan 0.000 0.451 15 Y N 1.204 121.505 120.300 0.001 0.000 2.286 15 Y HA -0.078 4.478 4.550 0.010 0.000 0.293 15 Y C 2.194 178.121 175.900 0.045 0.000 1.124 15 Y CA 0.844 58.963 58.100 0.031 0.000 1.178 15 Y CB 0.343 38.819 38.460 0.026 0.000 1.010 15 Y HN 0.304 nan 8.280 nan 0.000 0.536 16 D N -0.024 120.473 120.400 0.161 0.000 2.097 16 D HA -0.189 4.457 4.640 0.010 0.000 0.197 16 D C 2.063 178.348 176.300 -0.024 0.000 0.984 16 D CA 1.366 55.417 54.000 0.085 0.000 0.826 16 D CB -0.373 40.441 40.800 0.023 0.000 0.973 16 D HN 0.457 nan 8.370 nan 0.000 0.460 17 E N 1.026 121.199 120.200 -0.045 0.000 2.106 17 E HA -0.261 4.095 4.350 0.010 0.000 0.192 17 E C 1.952 178.520 176.600 -0.053 0.000 0.984 17 E CA 1.117 57.461 56.400 -0.094 0.000 0.806 17 E CB -0.047 29.610 29.700 -0.070 0.000 0.750 17 E HN 0.301 nan 8.360 nan 0.000 0.458 18 Q N 0.811 120.617 119.800 0.009 0.000 2.084 18 Q HA -0.214 4.133 4.340 0.010 0.000 0.202 18 Q C 2.340 178.476 176.000 0.226 0.000 0.978 18 Q CA 1.956 57.810 55.803 0.085 0.000 0.844 18 Q CB -0.177 28.598 28.738 0.062 0.000 0.898 18 Q HN 0.124 nan 8.270 nan 0.000 0.426 19 R N 0.474 121.108 120.500 0.224 0.000 2.091 19 R HA -0.113 4.233 4.340 0.010 0.000 0.238 19 R C 2.367 178.850 176.300 0.304 0.000 1.136 19 R CA 1.877 58.187 56.100 0.349 0.000 0.959 19 R CB -0.358 30.173 30.300 0.386 0.000 0.856 19 R HN 0.326 nan 8.270 nan 0.000 0.437 20 R N 0.430 120.906 120.500 -0.040 0.000 2.139 20 R HA -0.161 4.185 4.340 0.010 0.000 0.243 20 R C 1.366 177.712 176.300 0.077 0.000 1.145 20 R CA 1.941 57.898 56.100 -0.239 0.000 0.976 20 R CB -0.028 29.921 30.300 -0.585 0.000 0.866 20 R HN 0.225 nan 8.270 nan 0.000 0.449 21 K N -1.081 119.377 120.400 0.098 0.000 2.365 21 K HA -0.039 4.287 4.320 0.010 0.000 0.197 21 K C 1.222 177.856 176.600 0.056 0.000 1.042 21 K CA 0.690 56.988 56.287 0.019 0.000 0.987 21 K CB 0.212 32.596 32.500 -0.193 0.000 0.779 21 K HN 0.181 nan 8.250 nan 0.000 0.484 22 F N 0.544 120.685 119.950 0.319 0.000 2.746 22 F HA 0.206 4.742 4.527 0.014 0.000 0.297 22 F C 0.718 176.859 175.800 0.567 0.000 1.113 22 F CA 0.115 58.398 58.000 0.472 0.000 1.367 22 F CB 0.466 39.749 39.000 0.472 0.000 1.111 22 F HN -0.191 nan 8.300 nan 0.000 0.590 23 I N 2.686 123.496 120.570 0.401 0.000 2.428 23 I HA 0.196 4.372 4.170 0.010 0.000 0.279 23 I C -1.640 174.258 176.117 -0.364 0.000 1.040 23 I CA -1.728 59.547 61.300 -0.041 0.000 1.171 23 I CB 1.315 39.354 38.000 0.065 0.000 1.312 23 I HN -0.207 nan 8.210 nan 0.000 0.470 24 P HA -0.088 nan 4.420 nan 0.000 0.226 24 P C 0.857 177.731 177.300 -0.710 0.000 1.153 24 P CA 0.904 63.314 63.100 -1.150 0.000 0.777 24 P CB -0.059 31.023 31.700 -1.030 0.000 0.794 25 C N -4.175 114.700 119.300 -0.709 0.000 2.742 25 C HA 0.424 4.890 4.460 0.010 0.000 0.283 25 C C 1.993 176.858 174.990 -0.209 0.000 1.451 25 C CA -1.226 57.466 59.018 -0.544 0.000 1.785 25 C CB -2.658 24.715 27.740 -0.612 0.000 2.664 25 C HN -0.009 nan 8.230 nan 0.000 0.544 26 F N 3.358 123.173 119.950 -0.225 0.000 2.045 26 F HA -0.247 4.286 4.527 0.009 0.000 0.297 26 F C 2.002 177.848 175.800 0.076 0.000 1.114 26 F CA 2.592 60.610 58.000 0.031 0.000 1.207 26 F CB -0.075 38.970 39.000 0.074 0.000 0.964 26 F HN 0.232 nan 8.300 nan 0.000 0.486 27 D N 0.160 120.685 120.400 0.209 0.000 2.092 27 D HA -0.192 4.454 4.640 0.010 0.000 0.193 27 D C 1.911 178.104 176.300 -0.180 0.000 0.994 27 D CA 1.805 55.834 54.000 0.049 0.000 0.828 27 D CB -0.686 40.167 40.800 0.088 0.000 0.963 27 D HN 0.387 nan 8.370 nan 0.000 0.450 28 D N -0.301 119.949 120.400 -0.251 0.000 2.149 28 D HA -0.093 4.553 4.640 0.010 0.000 0.201 28 D C 1.861 177.720 176.300 -0.735 0.000 0.972 28 D CA 0.155 53.844 54.000 -0.518 0.000 0.835 28 D CB -0.456 39.945 40.800 -0.665 0.000 0.966 28 D HN 0.125 nan 8.370 nan 0.000 0.476 29 F N 0.733 120.245 119.950 -0.730 0.000 2.043 29 F HA -0.291 4.242 4.527 0.010 0.000 0.297 29 F C 2.059 177.481 175.800 -0.629 0.000 1.121 29 F CA 1.606 59.255 58.000 -0.585 0.000 1.199 29 F CB -0.505 38.254 39.000 -0.401 0.000 0.968 29 F HN -0.052 nan 8.300 nan 0.000 0.478 30 Y N -0.172 119.767 120.300 -0.602 0.000 2.337 30 Y HA 0.070 4.625 4.550 0.008 0.000 0.293 30 Y C 2.657 178.106 175.900 -0.751 0.000 1.123 30 Y CA 1.100 58.701 58.100 -0.832 0.000 1.201 30 Y CB -1.132 36.508 38.460 -1.367 0.000 1.011 30 Y HN 0.121 nan 8.280 nan 0.000 0.545 31 G N -0.617 107.891 108.800 -0.488 0.000 2.418 31 G HA2 -0.202 3.765 3.960 0.010 0.000 0.217 31 G HA3 -0.202 3.765 3.960 0.010 0.000 0.217 31 G C 1.752 176.468 174.900 -0.307 0.000 1.158 31 G CA 1.264 46.151 45.100 -0.354 0.000 0.771 31 G HN 0.262 nan 8.290 nan 0.000 0.545 32 V N 1.052 120.741 119.914 -0.375 0.000 2.427 32 V HA -0.160 3.967 4.120 0.010 0.000 0.248 32 V C 3.100 179.037 176.094 -0.262 0.000 1.051 32 V CA 2.118 64.238 62.300 -0.300 0.000 1.048 32 V CB -0.352 31.282 31.823 -0.317 0.000 0.666 32 V HN 0.351 nan 8.190 nan 0.000 0.456 33 S N -0.160 115.337 115.700 -0.338 0.000 2.382 33 S HA -0.159 4.317 4.470 0.010 0.000 0.228 33 S C 1.985 176.491 174.600 -0.157 0.000 1.027 33 S CA 1.493 59.527 58.200 -0.276 0.000 0.991 33 S CB -0.153 62.808 63.200 -0.398 0.000 0.823 33 S HN 0.402 nan 8.310 nan 0.000 0.469 34 V N 1.478 121.298 119.914 -0.157 0.000 2.379 34 V HA -0.114 4.012 4.120 0.010 0.000 0.245 34 V C 2.633 178.696 176.094 -0.052 0.000 1.044 34 V CA 1.813 64.079 62.300 -0.057 0.000 1.036 34 V CB -0.841 30.955 31.823 -0.044 0.000 0.664 34 V HN 0.631 nan 8.190 nan 0.000 0.453 35 S N 1.040 116.680 115.700 -0.099 0.000 2.383 35 S HA -0.180 4.296 4.470 0.010 0.000 0.229 35 S C 1.916 176.463 174.600 -0.088 0.000 1.030 35 S CA 1.963 60.107 58.200 -0.092 0.000 1.002 35 S CB -0.527 62.604 63.200 -0.114 0.000 0.829 35 S HN 0.716 nan 8.310 nan 0.000 0.467 36 I N -0.751 119.748 120.570 -0.119 0.000 3.684 36 I HA 0.420 4.596 4.170 0.010 0.000 0.304 36 I C 0.860 176.974 176.117 -0.005 0.000 1.278 36 I CA 0.111 61.312 61.300 -0.165 0.000 1.272 36 I CB -0.447 37.336 38.000 -0.362 0.000 1.029 36 I HN 0.305 nan 8.210 nan 0.000 0.458 37 A N 1.496 124.352 122.820 0.060 0.000 2.922 37 A HA 0.593 4.919 4.320 0.010 0.000 0.298 37 A C -0.088 177.641 177.584 0.240 0.000 1.588 37 A CA -0.109 52.023 52.037 0.158 0.000 1.288 37 A CB -0.380 18.712 19.000 0.153 0.000 1.130 37 A HN 0.384 nan 8.150 nan 0.000 0.557 38 S N 0.548 116.374 115.700 0.209 0.000 2.594 38 S HA 0.663 5.139 4.470 0.010 0.000 0.296 38 S C -0.222 174.476 174.600 0.164 0.000 1.124 38 S CA -0.495 57.843 58.200 0.231 0.000 1.011 38 S CB 1.656 64.939 63.200 0.138 0.000 1.016 38 S HN 1.121 nan 8.310 nan 0.000 0.485 39 V N -0.425 119.561 119.914 0.119 0.000 3.141 39 V HA 0.642 4.769 4.120 0.010 0.000 0.312 39 V C -0.696 175.416 176.094 0.031 0.000 1.157 39 V CA -1.068 61.249 62.300 0.028 0.000 1.041 39 V CB 1.765 33.540 31.823 -0.080 0.000 1.071 39 V HN 0.603 nan 8.190 nan 0.000 0.441 40 D N 1.700 122.106 120.400 0.009 0.000 2.519 40 D HA 0.268 4.914 4.640 0.010 0.000 0.238 40 D C 0.237 176.532 176.300 -0.008 0.000 1.192 40 D CA 0.509 54.518 54.000 0.015 0.000 0.835 40 D CB -0.069 40.739 40.800 0.013 0.000 0.975 40 D HN 0.882 nan 8.370 nan 0.000 0.490 41 T N -1.857 112.674 114.554 -0.038 0.000 2.912 41 T HA 0.321 4.677 4.350 0.010 0.000 0.299 41 T C 0.762 175.430 174.700 -0.052 0.000 1.052 41 T CA -0.794 61.272 62.100 -0.056 0.000 0.996 41 T CB 2.227 71.024 68.868 -0.118 0.000 1.070 41 T HN -0.139 nan 8.240 nan 0.000 0.465 42 E N 0.714 120.927 120.200 0.021 0.000 2.479 42 E HA 0.082 4.438 4.350 0.010 0.000 0.193 42 E C 0.272 176.893 176.600 0.035 0.000 1.049 42 E CA -0.020 56.451 56.400 0.119 0.000 0.870 42 E CB 0.201 29.992 29.700 0.153 0.000 0.944 42 E HN 0.432 nan 8.360 nan 0.000 0.492 43 N N 2.311 120.972 118.700 -0.066 0.000 2.610 43 N HA 0.145 4.891 4.740 0.010 0.000 0.309 43 N C -2.575 172.824 175.510 -0.185 0.000 1.536 43 N CA -0.865 52.127 53.050 -0.096 0.000 0.954 43 N CB 0.902 39.351 38.487 -0.063 0.000 1.310 43 N HN 0.137 nan 8.380 nan 0.000 0.502 44 P HA 0.125 nan 4.420 nan 0.000 0.272 44 P C -0.589 176.533 177.300 -0.296 0.000 1.230 44 P CA 0.074 62.980 63.100 -0.323 0.000 0.788 44 P CB 1.220 32.627 31.700 -0.488 0.000 0.949 45 D N 2.129 122.406 120.400 -0.205 0.000 2.313 45 D HA 0.360 5.007 4.640 0.010 0.000 0.239 45 D C 0.163 176.428 176.300 -0.058 0.000 1.142 45 D CA 0.092 54.011 54.000 -0.135 0.000 0.847 45 D CB 0.925 41.670 40.800 -0.092 0.000 1.082 45 D HN 0.264 nan 8.370 nan 0.000 0.480 46 I N 2.496 122.940 120.570 -0.209 0.000 2.378 46 I HA 0.194 4.370 4.170 0.010 0.000 0.291 46 I C -0.503 175.467 176.117 -0.246 0.000 0.992 46 I CA -1.007 60.130 61.300 -0.271 0.000 1.154 46 I CB 1.875 39.553 38.000 -0.537 0.000 1.315 46 I HN 0.057 nan 8.210 nan 0.000 0.448 47 L N 6.705 127.673 121.223 -0.425 0.000 2.287 47 L HA 0.481 4.827 4.340 0.010 0.000 0.287 47 L C -0.728 175.925 176.870 -0.362 0.000 1.022 47 L CA 0.081 54.554 54.840 -0.611 0.000 0.814 47 L CB 1.106 42.394 42.059 -1.286 0.000 1.217 47 L HN 0.434 nan 8.230 nan 0.000 0.420 48 D N 5.514 125.782 120.400 -0.221 0.000 2.454 48 D HA 0.273 4.919 4.640 0.010 0.000 0.225 48 D C -0.874 175.321 176.300 -0.175 0.000 1.081 48 D CA -0.161 53.759 54.000 -0.133 0.000 0.864 48 D CB 0.571 41.380 40.800 0.015 0.000 1.040 48 D HN 0.523 nan 8.370 nan 0.000 0.517 49 L N 3.072 124.115 121.223 -0.300 0.000 2.281 49 L HA 0.430 4.777 4.340 0.010 0.000 0.285 49 L C 1.510 178.138 176.870 -0.404 0.000 1.074 49 L CA -0.495 54.032 54.840 -0.523 0.000 0.817 49 L CB 1.294 42.818 42.059 -0.893 0.000 1.168 49 L HN 0.706 nan 8.230 nan 0.000 0.434 50 G N 2.610 111.345 108.800 -0.107 0.000 2.272 50 G HA2 -0.293 3.673 3.960 0.010 0.000 0.280 50 G HA3 -0.293 3.673 3.960 0.010 0.000 0.280 50 G C 0.977 175.964 174.900 0.145 0.000 1.067 50 G CA 0.293 45.514 45.100 0.202 0.000 0.902 50 G HN 0.914 nan 8.290 nan 0.000 0.500 51 A N -0.677 122.211 122.820 0.113 0.000 2.076 51 A HA 0.390 4.716 4.320 0.010 0.000 0.220 51 A C 3.044 180.725 177.584 0.162 0.000 1.160 51 A CA 2.158 54.273 52.037 0.130 0.000 0.653 51 A CB -0.588 18.488 19.000 0.126 0.000 0.801 51 A HN 2.755 nan 8.150 nan 0.000 0.455 52 G N -1.243 107.653 108.800 0.160 0.000 2.574 52 G HA2 -0.403 3.563 3.960 0.010 0.000 0.286 52 G HA3 -0.403 3.563 3.960 0.010 0.000 0.286 52 G C 1.092 176.050 174.900 0.096 0.000 1.212 52 G CA 1.701 46.887 45.100 0.144 0.000 0.979 52 G HN 1.477 nan 8.290 nan 0.000 0.557 53 T N -1.119 113.468 114.554 0.055 0.000 3.160 53 T HA 0.423 4.779 4.350 0.010 0.000 0.257 53 T C 2.257 176.947 174.700 -0.016 0.000 1.147 53 T CA 1.539 63.612 62.100 -0.045 0.000 1.064 53 T CB -0.100 68.682 68.868 -0.144 0.000 0.949 53 T HN 2.771 nan 8.240 nan 0.000 0.526 54 G N 0.713 109.570 108.800 0.094 0.000 2.132 54 G HA2 -0.228 3.738 3.960 0.010 0.000 0.234 54 G HA3 -0.228 3.738 3.960 0.010 0.000 0.234 54 G C 0.420 175.402 174.900 0.136 0.000 0.989 54 G CA 0.231 45.436 45.100 0.174 0.000 0.676 54 G HN 0.539 nan 8.290 nan 0.000 0.522 55 L N 0.117 121.399 121.223 0.099 0.000 2.012 55 L HA 0.144 4.490 4.340 0.010 0.000 0.210 55 L C 2.587 179.578 176.870 0.202 0.000 1.073 55 L CA 2.944 57.822 54.840 0.062 0.000 0.748 55 L CB -0.504 41.597 42.059 0.070 0.000 0.891 55 L HN 0.464 nan 8.230 nan 0.000 0.431 56 L N -1.013 120.411 121.223 0.335 0.000 2.042 56 L HA -0.178 4.168 4.340 0.010 0.000 0.210 56 L C 2.478 179.538 176.870 0.317 0.000 1.076 56 L CA 2.101 57.202 54.840 0.434 0.000 0.749 56 L CB -0.975 41.296 42.059 0.353 0.000 0.893 56 L HN 0.309 nan 8.230 nan 0.000 0.432 57 S N -0.412 115.419 115.700 0.217 0.000 2.399 57 S HA -0.119 4.357 4.470 0.010 0.000 0.231 57 S C 2.059 176.614 174.600 -0.076 0.000 1.022 57 S CA 0.989 59.220 58.200 0.053 0.000 0.983 57 S CB -0.487 62.645 63.200 -0.115 0.000 0.803 57 S HN 0.695 nan 8.310 nan 0.000 0.480 58 A N 0.904 123.812 122.820 0.148 0.000 1.873 58 A HA -0.012 4.315 4.320 0.010 0.000 0.215 58 A C 1.796 179.397 177.584 0.028 0.000 1.186 58 A CA 1.247 53.348 52.037 0.106 0.000 0.616 58 A CB -0.938 18.044 19.000 -0.030 0.000 0.823 58 A HN 0.446 nan 8.150 nan 0.000 0.442 59 F N 0.169 120.149 119.950 0.050 0.000 2.126 59 F HA -0.170 4.362 4.527 0.009 0.000 0.299 59 F C 2.151 177.999 175.800 0.079 0.000 1.096 59 F CA 1.530 59.557 58.000 0.045 0.000 1.255 59 F CB -0.483 38.540 39.000 0.039 0.000 0.997 59 F HN 0.098 nan 8.300 nan 0.000 0.479 60 L N -0.997 120.428 121.223 0.338 0.000 2.093 60 L HA -0.216 4.130 4.340 0.010 0.000 0.208 60 L C 2.486 179.590 176.870 0.391 0.000 1.085 60 L CA 1.038 56.089 54.840 0.353 0.000 0.755 60 L CB -0.525 41.802 42.059 0.447 0.000 0.904 60 L HN 0.212 nan 8.230 nan 0.000 0.435 61 M N -0.229 119.539 119.600 0.280 0.000 2.358 61 M HA -0.206 4.280 4.480 0.010 0.000 0.264 61 M C 1.926 178.313 176.300 0.146 0.000 1.064 61 M CA 1.578 57.010 55.300 0.219 0.000 1.093 61 M CB 0.004 32.517 32.600 -0.145 0.000 1.401 61 M HN 0.228 nan 8.290 nan 0.000 0.440 62 E N 0.133 120.398 120.200 0.109 0.000 2.077 62 E HA -0.252 4.104 4.350 0.010 0.000 0.193 62 E C 1.929 178.546 176.600 0.028 0.000 0.989 62 E CA 1.302 57.742 56.400 0.066 0.000 0.800 62 E CB -0.068 29.675 29.700 0.073 0.000 0.746 62 E HN 0.511 nan 8.360 nan 0.000 0.452 63 K N -0.070 120.334 120.400 0.007 0.000 2.103 63 K HA -0.079 4.247 4.320 0.010 0.000 0.204 63 K C -0.072 176.303 176.600 -0.375 0.000 1.052 63 K CA 0.873 57.036 56.287 -0.206 0.000 0.945 63 K CB 0.261 32.600 32.500 -0.270 0.000 0.722 63 K HN 0.029 nan 8.250 nan 0.000 0.443 64 Y N 0.178 120.541 120.300 0.105 0.000 2.748 64 Y HA 0.285 4.842 4.550 0.011 0.000 0.359 64 Y C -2.168 173.803 175.900 0.118 0.000 1.030 64 Y CA -2.608 55.541 58.100 0.081 0.000 1.169 64 Y CB 1.526 40.008 38.460 0.038 0.000 1.127 64 Y HN 0.122 nan 8.280 nan 0.000 0.644 65 P HA -0.138 nan 4.420 nan 0.000 0.221 65 P C 0.409 177.801 177.300 0.154 0.000 1.145 65 P CA 1.472 64.664 63.100 0.153 0.000 0.795 65 P CB 0.421 32.175 31.700 0.090 0.000 0.775 66 E N -1.203 119.086 120.200 0.147 0.000 2.476 66 E HA 0.275 4.631 4.350 0.010 0.000 0.196 66 E C 0.607 177.238 176.600 0.052 0.000 1.029 66 E CA -0.327 56.128 56.400 0.092 0.000 0.896 66 E CB -0.104 29.636 29.700 0.067 0.000 1.012 66 E HN 0.130 nan 8.360 nan 0.000 0.475 67 A N 0.757 123.615 122.820 0.062 0.000 2.425 67 A HA 0.258 4.584 4.320 0.010 0.000 0.242 67 A C 0.397 177.876 177.584 -0.175 0.000 1.077 67 A CA -0.041 51.895 52.037 -0.169 0.000 0.781 67 A CB 0.338 19.076 19.000 -0.437 0.000 1.020 67 A HN 0.064 nan 8.150 nan 0.000 0.494 68 T N 1.763 116.148 114.554 -0.281 0.000 2.806 68 T HA 0.536 4.892 4.350 0.010 0.000 0.290 68 T C -0.794 173.664 174.700 -0.403 0.000 0.966 68 T CA 0.482 62.463 62.100 -0.198 0.000 1.060 68 T CB -0.092 68.710 68.868 -0.111 0.000 0.927 68 T HN 0.329 nan 8.240 nan 0.000 0.485 69 F N 1.326 121.190 119.950 -0.143 0.000 2.482 69 F HA 0.433 4.966 4.527 0.010 0.000 0.331 69 F C 0.749 176.436 175.800 -0.188 0.000 1.115 69 F CA -0.907 56.983 58.000 -0.183 0.000 0.955 69 F CB 1.992 40.816 39.000 -0.293 0.000 1.136 69 F HN 0.327 nan 8.300 nan 0.000 0.452 70 T N 4.933 119.492 114.554 0.010 0.000 2.809 70 T HA 0.483 4.840 4.350 0.010 0.000 0.296 70 T C -0.687 173.973 174.700 -0.067 0.000 1.015 70 T CA -0.477 61.602 62.100 -0.035 0.000 0.954 70 T CB 0.510 69.410 68.868 0.054 0.000 0.950 70 T HN 0.118 nan 8.240 nan 0.000 0.450 71 L N 4.314 125.478 121.223 -0.098 0.000 2.275 71 L HA 0.560 4.906 4.340 0.010 0.000 0.288 71 L C -0.208 176.683 176.870 0.035 0.000 1.046 71 L CA -0.353 54.476 54.840 -0.018 0.000 0.805 71 L CB 1.342 43.412 42.059 0.019 0.000 1.193 71 L HN 0.383 nan 8.230 nan 0.000 0.426 72 V N 2.839 122.784 119.914 0.052 0.000 2.540 72 V HA 0.640 4.766 4.120 0.010 0.000 0.302 72 V C -0.598 175.598 176.094 0.171 0.000 1.035 72 V CA -0.661 61.699 62.300 0.099 0.000 0.873 72 V CB 1.891 33.798 31.823 0.140 0.000 0.992 72 V HN 0.728 nan 8.190 nan 0.000 0.428 73 D N 3.200 123.697 120.400 0.161 0.000 2.769 73 D HA 0.309 4.955 4.640 0.010 0.000 0.219 73 D C 0.526 176.896 176.300 0.117 0.000 1.245 73 D CA -0.500 53.603 54.000 0.173 0.000 0.801 73 D CB 2.310 43.202 40.800 0.153 0.000 1.598 73 D HN 0.388 nan 8.370 nan 0.000 0.485 74 M N 0.459 120.117 119.600 0.097 0.000 2.279 74 M HA -0.092 4.394 4.480 0.010 0.000 0.264 74 M C 1.203 177.532 176.300 0.049 0.000 1.062 74 M CA 1.080 56.412 55.300 0.053 0.000 1.099 74 M CB -0.043 32.570 32.600 0.021 0.000 1.394 74 M HN 0.162 nan 8.290 nan 0.000 0.426 75 S N 0.810 116.546 115.700 0.060 0.000 2.411 75 S HA 0.110 4.586 4.470 0.010 0.000 0.294 75 S C 0.710 175.335 174.600 0.041 0.000 1.115 75 S CA -0.488 57.740 58.200 0.047 0.000 1.071 75 S CB 0.603 63.834 63.200 0.052 0.000 0.967 75 S HN 0.292 nan 8.310 nan 0.000 0.488 76 E N 3.412 123.628 120.200 0.028 0.000 2.150 76 E HA -0.163 4.193 4.350 0.010 0.000 0.193 76 E C 1.652 178.248 176.600 -0.006 0.000 0.985 76 E CA 0.846 57.255 56.400 0.014 0.000 0.814 76 E CB -0.020 29.685 29.700 0.008 0.000 0.752 76 E HN 0.579 nan 8.360 nan 0.000 0.466 77 K N 0.976 121.374 120.400 -0.002 0.000 2.026 77 K HA -0.122 4.204 4.320 0.010 0.000 0.208 77 K C 1.974 178.541 176.600 -0.054 0.000 1.048 77 K CA 1.391 57.666 56.287 -0.019 0.000 0.929 77 K CB -0.070 32.436 32.500 0.010 0.000 0.713 77 K HN 0.000 nan 8.250 nan 0.000 0.439 78 M N 0.257 119.840 119.600 -0.028 0.000 2.086 78 M HA -0.116 4.370 4.480 0.010 0.000 0.261 78 M C 2.247 178.519 176.300 -0.048 0.000 1.067 78 M CA 1.513 56.781 55.300 -0.053 0.000 1.116 78 M CB -0.881 31.735 32.600 0.026 0.000 1.348 78 M HN 0.154 nan 8.290 nan 0.000 0.407 79 L N -0.147 121.082 121.223 0.010 0.000 2.127 79 L HA -0.232 4.115 4.340 0.010 0.000 0.211 79 L C 2.514 179.329 176.870 -0.091 0.000 1.089 79 L CA 1.351 56.215 54.840 0.041 0.000 0.757 79 L CB -0.658 41.451 42.059 0.083 0.000 0.899 79 L HN 0.428 nan 8.230 nan 0.000 0.434 80 E N 0.845 120.975 120.200 -0.116 0.000 2.077 80 E HA -0.230 4.126 4.350 0.010 0.000 0.193 80 E C 2.282 178.778 176.600 -0.173 0.000 0.989 80 E CA 1.204 57.510 56.400 -0.156 0.000 0.800 80 E CB -0.033 29.602 29.700 -0.109 0.000 0.746 80 E HN 0.483 nan 8.360 nan 0.000 0.452 81 I N 1.180 121.638 120.570 -0.188 0.000 2.179 81 I HA -0.274 3.903 4.170 0.010 0.000 0.242 81 I C 2.662 178.643 176.117 -0.226 0.000 1.088 81 I CA 1.097 62.251 61.300 -0.244 0.000 1.357 81 I CB -0.425 37.338 38.000 -0.394 0.000 1.051 81 I HN 0.190 nan 8.210 nan 0.000 0.409 82 A N 1.058 123.786 122.820 -0.154 0.000 1.892 82 A HA -0.276 4.050 4.320 0.010 0.000 0.218 82 A C 2.320 179.878 177.584 -0.043 0.000 1.188 82 A CA 2.018 54.005 52.037 -0.083 0.000 0.631 82 A CB -0.606 18.539 19.000 0.241 0.000 0.822 82 A HN 0.363 nan 8.150 nan 0.000 0.447 83 K N -0.426 119.892 120.400 -0.137 0.000 2.063 83 K HA -0.159 4.167 4.320 0.010 0.000 0.208 83 K C 1.714 178.254 176.600 -0.100 0.000 1.048 83 K CA 1.463 57.609 56.287 -0.236 0.000 0.928 83 K CB -0.320 31.868 32.500 -0.520 0.000 0.713 83 K HN 0.475 nan 8.250 nan 0.000 0.442 84 N N 0.908 119.518 118.700 -0.150 0.000 2.171 84 N HA -0.139 4.607 4.740 0.010 0.000 0.184 84 N C 1.764 177.177 175.510 -0.161 0.000 1.021 84 N CA 0.762 53.736 53.050 -0.127 0.000 0.854 84 N CB -0.250 38.161 38.487 -0.127 0.000 0.994 84 N HN 0.204 nan 8.380 nan 0.000 0.426 85 R N 0.152 120.478 120.500 -0.291 0.000 2.103 85 R HA -0.094 4.253 4.340 0.010 0.000 0.242 85 R C 0.513 176.551 176.300 -0.437 0.000 1.142 85 R CA 1.322 57.138 56.100 -0.473 0.000 0.960 85 R CB -0.137 29.682 30.300 -0.802 0.000 0.858 85 R HN 0.118 nan 8.270 nan 0.000 0.439 86 F N 0.748 120.697 119.950 -0.002 0.000 2.639 86 F HA 0.282 4.815 4.527 0.010 0.000 0.300 86 F C 0.558 176.378 175.800 0.034 0.000 1.109 86 F CA -0.538 57.473 58.000 0.017 0.000 1.335 86 F CB -0.417 38.621 39.000 0.063 0.000 1.014 86 F HN -0.113 nan 8.300 nan 0.000 0.537 87 R N 0.880 121.451 120.500 0.117 0.000 2.504 87 R HA 0.062 4.408 4.340 0.010 0.000 0.302 87 R C 1.432 177.787 176.300 0.091 0.000 0.893 87 R CA 1.334 57.479 56.100 0.075 0.000 1.138 87 R CB -0.304 30.008 30.300 0.020 0.000 0.880 87 R HN 0.638 nan 8.270 nan 0.000 0.415 88 G N 2.928 111.781 108.800 0.089 0.000 2.184 88 G HA2 -0.343 3.623 3.960 0.010 0.000 0.264 88 G HA3 -0.343 3.623 3.960 0.010 0.000 0.264 88 G C -0.042 174.912 174.900 0.090 0.000 0.975 88 G CA 0.390 45.535 45.100 0.076 0.000 0.642 88 G HN 0.730 nan 8.290 nan 0.000 0.536 89 N N 0.750 119.524 118.700 0.125 0.000 2.415 89 N HA 0.416 5.162 4.740 0.010 0.000 0.246 89 N C 1.532 177.103 175.510 0.102 0.000 1.078 89 N CA -0.438 52.674 53.050 0.103 0.000 0.942 89 N CB 0.494 39.038 38.487 0.095 0.000 1.140 89 N HN 0.226 nan 8.380 nan 0.000 0.501 90 L N 2.809 124.079 121.223 0.078 0.000 2.478 90 L HA 0.031 4.377 4.340 0.010 0.000 0.223 90 L C 1.413 178.319 176.870 0.059 0.000 1.140 90 L CA 0.697 55.582 54.840 0.074 0.000 0.842 90 L CB -0.014 42.079 42.059 0.057 0.000 0.953 90 L HN 0.413 nan 8.230 nan 0.000 0.452 91 K N -0.215 120.214 120.400 0.048 0.000 2.458 91 K HA 0.146 4.473 4.320 0.010 0.000 0.194 91 K C -0.217 176.398 176.600 0.024 0.000 1.024 91 K CA -0.047 56.263 56.287 0.039 0.000 1.108 91 K CB 0.469 33.001 32.500 0.054 0.000 0.846 91 K HN 0.034 nan 8.250 nan 0.000 0.518 92 V N 1.808 121.712 119.914 -0.017 0.000 2.398 92 V HA 0.227 4.353 4.120 0.010 0.000 0.286 92 V C -0.281 175.671 176.094 -0.237 0.000 1.026 92 V CA -0.962 61.236 62.300 -0.171 0.000 0.868 92 V CB 1.393 33.028 31.823 -0.313 0.000 0.982 92 V HN 0.055 nan 8.190 nan 0.000 0.443 93 K N 3.992 124.210 120.400 -0.303 0.000 2.207 93 K HA 0.615 4.941 4.320 0.010 0.000 0.255 93 K C -1.775 174.576 176.600 -0.414 0.000 0.941 93 K CA -0.590 55.582 56.287 -0.192 0.000 0.825 93 K CB 1.413 33.901 32.500 -0.020 0.000 1.119 93 K HN 0.602 nan 8.250 nan 0.000 0.430 94 Y N 3.790 124.132 120.300 0.071 0.000 2.364 94 Y HA 0.487 5.042 4.550 0.010 0.000 0.340 94 Y C -0.266 175.658 175.900 0.040 0.000 0.975 94 Y CA -0.955 57.182 58.100 0.061 0.000 1.089 94 Y CB 1.494 39.992 38.460 0.062 0.000 1.192 94 Y HN 0.278 nan 8.280 nan 0.000 0.454 95 I N 2.759 123.410 120.570 0.135 0.000 2.478 95 I HA 0.225 4.401 4.170 0.010 0.000 0.287 95 I C -0.573 175.567 176.117 0.039 0.000 1.042 95 I CA -0.780 60.544 61.300 0.040 0.000 1.067 95 I CB 2.018 39.944 38.000 -0.122 0.000 1.233 95 I HN 0.617 nan 8.210 nan 0.000 0.431 96 E N 6.306 126.538 120.200 0.053 0.000 2.089 96 E HA 0.665 5.021 4.350 0.010 0.000 0.284 96 E C -1.036 175.590 176.600 0.042 0.000 1.023 96 E CA -0.156 56.277 56.400 0.055 0.000 0.819 96 E CB 1.081 30.815 29.700 0.057 0.000 1.076 96 E HN 0.782 nan 8.360 nan 0.000 0.396 97 A N 4.145 126.987 122.820 0.038 0.000 2.544 97 A HA 0.193 4.519 4.320 0.010 0.000 0.291 97 A C -1.546 176.072 177.584 0.056 0.000 1.055 97 A CA -0.870 51.200 52.037 0.055 0.000 0.651 97 A CB 1.358 20.385 19.000 0.046 0.000 1.296 97 A HN 0.577 nan 8.150 nan 0.000 0.431 98 D N 0.867 121.293 120.400 0.044 0.000 2.365 98 D HA 0.320 4.967 4.640 0.010 0.000 0.237 98 D C 0.937 177.245 176.300 0.015 0.000 1.190 98 D CA -0.131 53.844 54.000 -0.042 0.000 0.867 98 D CB 0.384 41.145 40.800 -0.065 0.000 1.050 98 D HN 0.528 nan 8.370 nan 0.000 0.491 99 Y N 2.107 122.490 120.300 0.139 0.000 2.497 99 Y HA -0.015 4.541 4.550 0.010 0.000 0.292 99 Y C 1.905 177.963 175.900 0.264 0.000 1.137 99 Y CA 0.307 58.563 58.100 0.261 0.000 1.285 99 Y CB -0.567 38.062 38.460 0.282 0.000 0.991 99 Y HN 0.206 nan 8.280 nan 0.000 0.556 100 S N 0.103 115.737 115.700 -0.110 0.000 2.423 100 S HA -0.068 4.408 4.470 0.010 0.000 0.231 100 S C 1.625 176.257 174.600 0.054 0.000 1.014 100 S CA 1.327 59.521 58.200 -0.010 0.000 0.965 100 S CB -0.134 62.978 63.200 -0.147 0.000 0.785 100 S HN 0.601 nan 8.310 nan 0.000 0.495 101 K N -1.091 119.335 120.400 0.045 0.000 2.380 101 K HA 0.164 4.490 4.320 0.010 0.000 0.198 101 K C -0.200 176.408 176.600 0.012 0.000 1.070 101 K CA -0.236 56.064 56.287 0.021 0.000 1.040 101 K CB 0.338 32.833 32.500 -0.010 0.000 0.903 101 K HN 0.268 nan 8.250 nan 0.000 0.549 102 Y N 2.393 122.623 120.300 -0.117 0.000 2.425 102 Y HA -0.028 4.528 4.550 0.011 0.000 0.331 102 Y C -0.007 175.655 175.900 -0.397 0.000 1.157 102 Y CA -0.491 57.410 58.100 -0.332 0.000 1.372 102 Y CB 0.601 38.708 38.460 -0.589 0.000 1.253 102 Y HN -0.050 nan 8.280 nan 0.000 0.536 103 D N 5.659 125.596 120.400 -0.771 0.000 2.468 103 D HA 0.134 4.780 4.640 0.010 0.000 0.218 103 D C -1.273 174.828 176.300 -0.331 0.000 1.155 103 D CA -0.132 53.623 54.000 -0.408 0.000 0.924 103 D CB -0.559 40.051 40.800 -0.317 0.000 1.029 103 D HN 0.233 nan 8.370 nan 0.000 0.515 104 F N 2.186 122.248 119.950 0.187 0.000 2.504 104 F HA 0.187 4.721 4.527 0.010 0.000 0.369 104 F C 1.731 177.635 175.800 0.173 0.000 1.082 104 F CA -0.054 58.126 58.000 0.300 0.000 1.216 104 F CB 1.135 40.337 39.000 0.336 0.000 1.108 104 F HN 0.344 nan 8.300 nan 0.000 0.554 105 E N 1.235 121.620 120.200 0.308 0.000 2.490 105 E HA 0.056 4.412 4.350 0.010 0.000 0.209 105 E C 0.364 177.026 176.600 0.103 0.000 0.971 105 E CA 0.217 56.710 56.400 0.155 0.000 0.988 105 E CB 0.350 30.094 29.700 0.073 0.000 1.029 105 E HN 0.606 nan 8.360 nan 0.000 0.496 106 E N 1.101 121.368 120.200 0.113 0.000 2.312 106 E HA 0.262 4.618 4.350 0.010 0.000 0.259 106 E C 0.156 176.594 176.600 -0.270 0.000 1.122 106 E CA -0.389 55.932 56.400 -0.131 0.000 0.922 106 E CB 1.045 30.578 29.700 -0.279 0.000 1.109 106 E HN -0.226 nan 8.360 nan 0.000 0.442 107 K N 0.887 121.028 120.400 -0.431 0.000 2.203 107 K HA 0.483 4.810 4.320 0.010 0.000 0.251 107 K C -0.818 175.431 176.600 -0.585 0.000 0.944 107 K CA -0.707 55.378 56.287 -0.337 0.000 0.829 107 K CB 0.924 33.319 32.500 -0.176 0.000 1.125 107 K HN 0.399 nan 8.250 nan 0.000 0.430 108 Y N -0.167 120.087 120.300 -0.077 0.000 2.545 108 Y HA 0.231 4.787 4.550 0.011 0.000 0.348 108 Y C 1.125 176.960 175.900 -0.108 0.000 1.002 108 Y CA -0.691 57.347 58.100 -0.104 0.000 1.039 108 Y CB 1.745 40.133 38.460 -0.120 0.000 1.271 108 Y HN 0.555 nan 8.280 nan 0.000 0.467 109 D N 1.186 121.593 120.400 0.012 0.000 2.234 109 D HA 0.027 4.673 4.640 0.010 0.000 0.205 109 D C -0.041 176.242 176.300 -0.028 0.000 0.962 109 D CA 1.519 55.492 54.000 -0.044 0.000 0.855 109 D CB 0.481 41.209 40.800 -0.119 0.000 0.951 109 D HN 0.422 nan 8.370 nan 0.000 0.500 110 M N 0.703 120.287 119.600 -0.026 0.000 2.378 110 M HA 0.273 4.759 4.480 0.010 0.000 0.289 110 M C -1.456 174.787 176.300 -0.094 0.000 1.136 110 M CA -0.554 54.710 55.300 -0.059 0.000 0.917 110 M CB 3.787 36.320 32.600 -0.113 0.000 1.669 110 M HN -0.414 nan 8.290 nan 0.000 0.461 111 V N 3.935 123.795 119.914 -0.090 0.000 2.378 111 V HA 0.642 4.768 4.120 0.010 0.000 0.288 111 V C -0.489 175.388 176.094 -0.362 0.000 1.016 111 V CA -0.708 61.483 62.300 -0.181 0.000 0.840 111 V CB 1.723 33.562 31.823 0.028 0.000 0.994 111 V HN 0.685 nan 8.190 nan 0.000 0.431 112 V N 2.146 121.846 119.914 -0.356 0.000 3.001 112 V HA 1.010 5.136 4.120 0.010 0.000 0.314 112 V C -0.479 175.416 176.094 -0.331 0.000 1.099 112 V CA -0.492 61.581 62.300 -0.380 0.000 0.989 112 V CB 2.202 33.907 31.823 -0.197 0.000 1.040 112 V HN 0.772 nan 8.190 nan 0.000 0.434 113 S N 1.330 116.845 115.700 -0.309 0.000 2.535 113 S HA 0.851 5.327 4.470 0.010 0.000 0.272 113 S C -0.890 173.649 174.600 -0.102 0.000 1.149 113 S CA 0.107 58.195 58.200 -0.188 0.000 0.888 113 S CB 1.629 64.705 63.200 -0.206 0.000 1.110 113 S HN 2.200 nan 8.310 nan 0.000 0.463 114 A N 3.112 125.942 122.820 0.017 0.000 2.343 114 A HA 0.753 5.079 4.320 0.010 0.000 0.308 114 A C 0.099 177.824 177.584 0.235 0.000 1.092 114 A CA -0.603 51.490 52.037 0.093 0.000 0.751 114 A CB 0.183 19.244 19.000 0.101 0.000 1.203 114 A HN 1.549 nan 8.150 nan 0.000 0.452 115 L N 1.454 122.859 121.223 0.303 0.000 3.678 115 L HA -0.257 4.089 4.340 0.010 0.000 0.425 115 L C 1.174 178.260 176.870 0.361 0.000 1.240 115 L CA 0.906 55.977 54.840 0.385 0.000 0.876 115 L CB -1.868 40.433 42.059 0.403 0.000 1.766 115 L HN 0.866 nan 8.230 nan 0.000 0.917 116 S N -1.331 114.508 115.700 0.231 0.000 2.918 116 S HA 0.290 4.767 4.470 0.010 0.000 0.264 116 S C 1.353 175.984 174.600 0.052 0.000 1.078 116 S CA 0.322 58.608 58.200 0.142 0.000 0.918 116 S CB 0.147 63.511 63.200 0.273 0.000 0.882 116 S HN 0.361 nan 8.310 nan 0.000 0.466 117 I N 3.876 124.539 120.570 0.154 0.000 2.493 117 I HA -0.138 4.038 4.170 0.010 0.000 0.254 117 I C 2.280 178.434 176.117 0.061 0.000 1.160 117 I CA 1.547 62.950 61.300 0.172 0.000 1.445 117 I CB -0.463 37.653 38.000 0.194 0.000 1.086 117 I HN 0.570 nan 8.210 nan 0.000 0.433 118 H N -0.020 119.037 119.070 -0.022 0.000 2.541 118 H HA -0.171 4.391 4.556 0.011 0.000 0.289 118 H C 1.244 176.521 175.328 -0.086 0.000 1.054 118 H CA 1.356 57.363 56.048 -0.068 0.000 1.250 118 H CB -0.989 28.691 29.762 -0.137 0.000 1.369 118 H HN 0.542 nan 8.280 nan 0.000 0.578 119 H N 0.312 119.181 119.070 -0.335 0.000 2.548 119 H HA 0.276 4.838 4.556 0.010 0.000 0.268 119 H C 0.725 176.008 175.328 -0.076 0.000 0.975 119 H CA -0.313 55.617 56.048 -0.197 0.000 1.195 119 H CB 0.417 30.047 29.762 -0.220 0.000 1.397 119 H HN 0.155 nan 8.280 nan 0.000 0.572 120 L N 1.347 122.599 121.223 0.049 0.000 2.418 120 L HA 0.103 4.449 4.340 0.010 0.000 0.265 120 L C 0.621 177.509 176.870 0.030 0.000 1.143 120 L CA -0.723 54.129 54.840 0.019 0.000 0.809 120 L CB 0.764 42.820 42.059 -0.005 0.000 1.124 120 L HN 0.220 nan 8.230 nan 0.000 0.456 121 E N 1.062 121.267 120.200 0.008 0.000 2.418 121 E HA -0.066 4.290 4.350 0.010 0.000 0.261 121 E C 0.300 176.908 176.600 0.012 0.000 1.070 121 E CA -0.043 56.365 56.400 0.013 0.000 0.931 121 E CB 0.592 30.288 29.700 -0.007 0.000 0.954 121 E HN 0.452 nan 8.360 nan 0.000 0.439 122 D N 1.646 122.075 120.400 0.049 0.000 2.149 122 D HA -0.179 4.468 4.640 0.010 0.000 0.198 122 D C 1.554 177.789 176.300 -0.109 0.000 0.990 122 D CA 1.224 55.278 54.000 0.090 0.000 0.839 122 D CB 0.180 41.106 40.800 0.209 0.000 0.948 122 D HN 0.414 nan 8.370 nan 0.000 0.460 123 E N 0.647 120.785 120.200 -0.102 0.000 2.106 123 E HA -0.114 4.242 4.350 0.010 0.000 0.192 123 E C 1.373 177.854 176.600 -0.198 0.000 0.984 123 E CA 0.840 57.135 56.400 -0.175 0.000 0.806 123 E CB -0.031 29.609 29.700 -0.099 0.000 0.750 123 E HN 0.142 nan 8.360 nan 0.000 0.458 124 D N 0.034 120.354 120.400 -0.133 0.000 2.144 124 D HA -0.119 4.527 4.640 0.010 0.000 0.200 124 D C 1.649 177.847 176.300 -0.170 0.000 0.978 124 D CA 0.858 54.786 54.000 -0.119 0.000 0.833 124 D CB -0.019 40.735 40.800 -0.075 0.000 0.961 124 D HN 0.197 nan 8.370 nan 0.000 0.470 125 K N 0.727 121.004 120.400 -0.205 0.000 2.002 125 K HA -0.125 4.202 4.320 0.010 0.000 0.209 125 K C 2.112 178.416 176.600 -0.493 0.000 1.048 125 K CA 0.816 56.920 56.287 -0.305 0.000 0.930 125 K CB -0.036 32.434 32.500 -0.050 0.000 0.714 125 K HN 0.001 nan 8.250 nan 0.000 0.438 126 K N 1.269 121.282 120.400 -0.644 0.000 2.032 126 K HA -0.238 4.088 4.320 0.010 0.000 0.209 126 K C 2.114 178.502 176.600 -0.355 0.000 1.048 126 K CA 1.797 57.605 56.287 -0.798 0.000 0.927 126 K CB 0.037 31.785 32.500 -1.252 0.000 0.712 126 K HN -0.026 nan 8.250 nan 0.000 0.441 127 E N 0.866 120.899 120.200 -0.278 0.000 2.150 127 E HA -0.157 4.199 4.350 0.010 0.000 0.193 127 E C 1.887 178.449 176.600 -0.064 0.000 0.985 127 E CA 0.716 57.035 56.400 -0.136 0.000 0.814 127 E CB -0.205 29.433 29.700 -0.103 0.000 0.752 127 E HN 0.295 nan 8.360 nan 0.000 0.466 128 L N -0.329 120.829 121.223 -0.109 0.000 2.056 128 L HA -0.137 4.209 4.340 0.010 0.000 0.207 128 L C 1.746 178.607 176.870 -0.015 0.000 1.078 128 L CA 1.623 56.442 54.840 -0.036 0.000 0.749 128 L CB -0.628 41.405 42.059 -0.044 0.000 0.901 128 L HN 0.164 nan 8.230 nan 0.000 0.433 129 Y N 0.292 120.578 120.300 -0.023 0.000 2.165 129 Y HA -0.270 4.285 4.550 0.010 0.000 0.286 129 Y C 2.709 178.625 175.900 0.027 0.000 1.155 129 Y CA 1.754 59.792 58.100 -0.103 0.000 1.164 129 Y CB -0.913 37.502 38.460 -0.076 0.000 0.978 129 Y HN 0.260 nan 8.280 nan 0.000 0.513 130 K N 0.550 121.047 120.400 0.162 0.000 2.026 130 K HA -0.226 4.100 4.320 0.010 0.000 0.208 130 K C 2.399 179.075 176.600 0.127 0.000 1.048 130 K CA 1.695 58.043 56.287 0.101 0.000 0.929 130 K CB -0.148 32.364 32.500 0.020 0.000 0.713 130 K HN 0.158 nan 8.250 nan 0.000 0.439 131 R N 0.039 120.610 120.500 0.117 0.000 2.096 131 R HA -0.065 4.281 4.340 0.010 0.000 0.235 131 R C 1.999 178.400 176.300 0.169 0.000 1.127 131 R CA 1.889 58.072 56.100 0.138 0.000 0.968 131 R CB -0.223 30.167 30.300 0.151 0.000 0.861 131 R HN 0.122 nan 8.270 nan 0.000 0.440 132 S N -0.099 115.720 115.700 0.198 0.000 2.383 132 S HA -0.207 4.269 4.470 0.010 0.000 0.229 132 S C 1.434 176.196 174.600 0.269 0.000 1.030 132 S CA 1.362 59.711 58.200 0.248 0.000 1.002 132 S CB -0.495 62.885 63.200 0.299 0.000 0.829 132 S HN 0.477 nan 8.310 nan 0.000 0.467 133 Y N 1.983 122.323 120.300 0.067 0.000 2.207 133 Y HA -0.129 4.427 4.550 0.010 0.000 0.287 133 Y C 2.572 178.391 175.900 -0.135 0.000 1.156 133 Y CA 1.381 59.302 58.100 -0.298 0.000 1.182 133 Y CB -0.412 37.687 38.460 -0.602 0.000 0.979 133 Y HN 0.167 nan 8.280 nan 0.000 0.521 134 S N -0.182 115.531 115.700 0.021 0.000 2.470 134 S HA 0.012 4.488 4.470 0.010 0.000 0.225 134 S C 1.712 176.300 174.600 -0.020 0.000 1.006 134 S CA 0.894 59.083 58.200 -0.018 0.000 0.934 134 S CB -0.453 62.786 63.200 0.064 0.000 0.778 134 S HN 0.633 nan 8.310 nan 0.000 0.517 135 I N -1.312 119.282 120.570 0.040 0.000 3.883 135 I HA 0.347 4.523 4.170 0.010 0.000 0.326 135 I C -0.117 176.046 176.117 0.077 0.000 1.283 135 I CA -0.134 61.220 61.300 0.089 0.000 1.161 135 I CB -0.054 38.058 38.000 0.186 0.000 1.012 135 I HN -0.018 nan 8.210 nan 0.000 0.421 136 L N 2.104 123.320 121.223 -0.011 0.000 2.436 136 L HA 0.285 4.631 4.340 0.010 0.000 0.265 136 L C 0.695 177.504 176.870 -0.101 0.000 1.168 136 L CA -0.193 54.628 54.840 -0.031 0.000 0.815 136 L CB 0.624 42.642 42.059 -0.068 0.000 1.109 136 L HN 0.161 nan 8.230 nan 0.000 0.462 137 K N 1.259 121.610 120.400 -0.082 0.000 2.234 137 K HA -0.027 4.300 4.320 0.010 0.000 0.251 137 K C 0.912 177.438 176.600 -0.123 0.000 1.011 137 K CA -0.139 56.088 56.287 -0.101 0.000 0.889 137 K CB 0.368 32.813 32.500 -0.090 0.000 1.011 137 K HN 0.479 nan 8.250 nan 0.000 0.505 138 E N 0.036 120.171 120.200 -0.108 0.000 2.273 138 E HA -0.125 4.231 4.350 0.010 0.000 0.198 138 E C -0.110 176.429 176.600 -0.102 0.000 1.002 138 E CA 0.978 57.311 56.400 -0.111 0.000 0.828 138 E CB 0.165 29.820 29.700 -0.076 0.000 0.747 138 E HN 0.220 nan 8.360 nan 0.000 0.491 139 S N -1.097 114.556 115.700 -0.079 0.000 2.526 139 S HA 0.738 5.214 4.470 0.010 0.000 0.293 139 S C -0.259 174.313 174.600 -0.046 0.000 1.092 139 S CA -0.237 57.930 58.200 -0.055 0.000 0.980 139 S CB 1.904 65.087 63.200 -0.028 0.000 1.048 139 S HN 0.284 nan 8.310 nan 0.000 0.483 140 G N 1.410 110.199 108.800 -0.019 0.000 2.322 140 G HA2 0.473 4.439 3.960 0.010 0.000 0.295 140 G HA3 0.473 4.439 3.960 0.010 0.000 0.295 140 G C -1.778 173.155 174.900 0.054 0.000 1.369 140 G CA -0.603 44.502 45.100 0.008 0.000 0.821 140 G HN 0.913 nan 8.290 nan 0.000 0.536 141 I N -2.605 117.993 120.570 0.046 0.000 2.892 141 I HA 0.917 5.093 4.170 0.010 0.000 0.306 141 I C -1.606 174.515 176.117 0.008 0.000 1.078 141 I CA -1.365 59.926 61.300 -0.015 0.000 1.032 141 I CB 2.630 40.617 38.000 -0.021 0.000 1.229 141 I HN 0.467 nan 8.210 nan 0.000 0.435 142 F N 5.314 125.075 119.950 -0.315 0.000 2.482 142 F HA 0.757 5.290 4.527 0.011 0.000 0.331 142 F C -1.268 174.348 175.800 -0.306 0.000 1.115 142 F CA -0.738 57.070 58.000 -0.321 0.000 0.955 142 F CB 1.475 40.088 39.000 -0.645 0.000 1.136 142 F HN 0.334 nan 8.300 nan 0.000 0.452 143 I N 5.443 125.542 120.570 -0.785 0.000 2.478 143 I HA 0.284 4.460 4.170 0.010 0.000 0.287 143 I C -1.200 174.495 176.117 -0.703 0.000 1.042 143 I CA -0.725 60.286 61.300 -0.482 0.000 1.067 143 I CB 1.885 39.755 38.000 -0.217 0.000 1.233 143 I HN 0.514 nan 8.210 nan 0.000 0.431 144 N N 5.305 123.767 118.700 -0.397 0.000 2.483 144 N HA 0.581 5.327 4.740 0.010 0.000 0.267 144 N C -0.942 174.514 175.510 -0.091 0.000 0.998 144 N CA -0.385 52.550 53.050 -0.192 0.000 0.918 144 N CB 1.826 40.406 38.487 0.154 0.000 1.215 144 N HN 0.659 nan 8.380 nan 0.000 0.500 145 A N 2.915 125.624 122.820 -0.184 0.000 2.294 145 A HA 0.507 4.833 4.320 0.010 0.000 0.316 145 A C -0.538 177.151 177.584 0.176 0.000 1.359 145 A CA -0.313 51.558 52.037 -0.277 0.000 0.956 145 A CB 0.026 18.428 19.000 -0.997 0.000 1.155 145 A HN 0.703 nan 8.150 nan 0.000 0.544 146 D N 1.302 121.903 120.400 0.335 0.000 2.626 146 D HA 0.526 5.172 4.640 0.010 0.000 0.278 146 D C -0.803 175.560 176.300 0.105 0.000 1.211 146 D CA -0.387 53.775 54.000 0.270 0.000 0.903 146 D CB 1.265 42.199 40.800 0.223 0.000 1.408 146 D HN 0.365 nan 8.370 nan 0.000 0.454 147 L N 0.825 121.937 121.223 -0.186 0.000 2.350 147 L HA 0.560 4.906 4.340 0.010 0.000 0.275 147 L C 0.107 176.850 176.870 -0.210 0.000 1.099 147 L CA -0.863 53.716 54.840 -0.435 0.000 0.808 147 L CB 1.227 42.801 42.059 -0.809 0.000 1.149 147 L HN 0.235 nan 8.230 nan 0.000 0.442 148 V N -1.270 118.529 119.914 -0.191 0.000 2.914 148 V HA 0.487 4.613 4.120 0.010 0.000 0.314 148 V C -0.714 175.336 176.094 -0.073 0.000 1.084 148 V CA -0.967 61.293 62.300 -0.067 0.000 0.963 148 V CB 1.687 33.493 31.823 -0.028 0.000 1.025 148 V HN 0.696 nan 8.190 nan 0.000 0.432 149 H N 1.548 120.563 119.070 -0.092 0.000 2.511 149 H HA 0.652 5.214 4.556 0.011 0.000 0.346 149 H C 0.809 176.097 175.328 -0.067 0.000 1.128 149 H CA 1.040 57.038 56.048 -0.083 0.000 1.342 149 H CB 1.486 31.219 29.762 -0.047 0.000 1.470 149 H HN 1.260 nan 8.280 nan 0.000 0.546 150 G N 2.708 111.286 108.800 -0.369 0.000 2.474 150 G HA2 -0.093 3.873 3.960 0.010 0.000 0.233 150 G HA3 -0.093 3.873 3.960 0.010 0.000 0.233 150 G C 0.417 175.316 174.900 -0.002 0.000 1.278 150 G CA -0.289 44.705 45.100 -0.176 0.000 0.861 150 G HN 0.822 nan 8.290 nan 0.000 0.567 151 E N -0.672 119.537 120.200 0.014 0.000 2.208 151 E HA 0.069 4.425 4.350 0.010 0.000 0.193 151 E C 1.744 178.381 176.600 0.062 0.000 0.988 151 E CA 1.469 57.892 56.400 0.038 0.000 0.828 151 E CB 0.203 29.910 29.700 0.013 0.000 0.763 151 E HN 0.678 nan 8.360 nan 0.000 0.478 152 T N -4.859 109.738 114.554 0.072 0.000 2.838 152 T HA 0.669 5.025 4.350 0.010 0.000 0.292 152 T C 1.025 175.782 174.700 0.096 0.000 1.113 152 T CA -0.441 61.714 62.100 0.092 0.000 1.008 152 T CB 1.443 70.370 68.868 0.099 0.000 1.259 152 T HN -0.134 nan 8.240 nan 0.000 0.520 153 A N 0.272 123.156 122.820 0.108 0.000 1.940 153 A HA 0.058 4.384 4.320 0.010 0.000 0.219 153 A C 1.888 179.523 177.584 0.085 0.000 1.176 153 A CA 1.668 53.758 52.037 0.089 0.000 0.631 153 A CB -1.278 17.778 19.000 0.092 0.000 0.814 153 A HN 0.862 nan 8.150 nan 0.000 0.446 154 F N 0.687 120.631 119.950 -0.009 0.000 2.134 154 F HA -0.186 4.347 4.527 0.010 0.000 0.299 154 F C 1.943 177.729 175.800 -0.024 0.000 1.097 154 F CA 1.704 59.696 58.000 -0.013 0.000 1.264 154 F CB -0.022 38.974 39.000 -0.007 0.000 1.001 154 F HN 0.146 nan 8.300 nan 0.000 0.479 155 I N 0.517 121.150 120.570 0.105 0.000 2.252 155 I HA -0.208 3.968 4.170 0.010 0.000 0.245 155 I C 2.326 178.361 176.117 -0.135 0.000 1.102 155 I CA 1.433 62.727 61.300 -0.011 0.000 1.385 155 I CB -1.471 36.567 38.000 0.063 0.000 1.064 155 I HN 0.241 nan 8.210 nan 0.000 0.414 156 E N 1.903 122.006 120.200 -0.163 0.000 2.049 156 E HA -0.243 4.113 4.350 0.010 0.000 0.198 156 E C 1.824 178.296 176.600 -0.214 0.000 1.007 156 E CA 2.121 58.355 56.400 -0.277 0.000 0.809 156 E CB -0.404 29.064 29.700 -0.387 0.000 0.749 156 E HN 0.529 nan 8.360 nan 0.000 0.450 157 N N -0.438 118.145 118.700 -0.194 0.000 2.104 157 N HA -0.187 4.559 4.740 0.010 0.000 0.190 157 N C 1.778 177.145 175.510 -0.239 0.000 1.024 157 N CA 1.063 53.995 53.050 -0.197 0.000 0.853 157 N CB -0.274 38.089 38.487 -0.206 0.000 1.008 157 N HN 0.139 nan 8.380 nan 0.000 0.424 158 L N 1.848 122.864 121.223 -0.346 0.000 1.990 158 L HA -0.193 4.154 4.340 0.010 0.000 0.213 158 L C 1.548 178.324 176.870 -0.157 0.000 1.072 158 L CA 1.798 56.466 54.840 -0.286 0.000 0.755 158 L CB -0.723 41.153 42.059 -0.304 0.000 0.889 158 L HN 0.133 nan 8.230 nan 0.000 0.432 159 N N -0.257 118.380 118.700 -0.106 0.000 2.084 159 N HA -0.160 4.586 4.740 0.010 0.000 0.190 159 N C 1.792 177.259 175.510 -0.071 0.000 1.030 159 N CA 1.267 54.280 53.050 -0.062 0.000 0.849 159 N CB -0.317 38.125 38.487 -0.074 0.000 1.012 159 N HN 0.297 nan 8.380 nan 0.000 0.423 160 K N 0.497 120.859 120.400 -0.064 0.000 2.057 160 K HA 0.034 4.361 4.320 0.010 0.000 0.206 160 K C 2.027 178.672 176.600 0.075 0.000 1.050 160 K CA 0.909 57.227 56.287 0.051 0.000 0.935 160 K CB -0.917 31.582 32.500 -0.002 0.000 0.715 160 K HN 0.219 nan 8.250 nan 0.000 0.439 161 T N 2.545 117.076 114.554 -0.039 0.000 2.652 161 T HA -0.121 4.235 4.350 0.010 0.000 0.267 161 T C 1.917 176.583 174.700 -0.056 0.000 1.039 161 T CA 1.158 63.224 62.100 -0.056 0.000 1.153 161 T CB -0.100 68.707 68.868 -0.101 0.000 0.863 161 T HN 0.024 nan 8.240 nan 0.000 0.428 162 I N -0.433 120.053 120.570 -0.141 0.000 2.226 162 I HA -0.131 4.045 4.170 0.010 0.000 0.245 162 I C 2.206 178.311 176.117 -0.020 0.000 1.100 162 I CA 1.119 62.291 61.300 -0.214 0.000 1.374 162 I CB -1.144 36.437 38.000 -0.699 0.000 1.057 162 I HN 0.444 nan 8.210 nan 0.000 0.413 163 W N 2.591 123.827 121.300 -0.107 0.000 2.381 163 W HA -0.163 4.503 4.660 0.011 0.000 0.301 163 W C 2.794 179.424 176.519 0.185 0.000 1.205 163 W CA 1.423 58.826 57.345 0.097 0.000 1.285 163 W CB -0.359 29.182 29.460 0.136 0.000 1.133 163 W HN -0.027 nan 8.180 nan 0.000 0.521 164 R N -0.042 120.482 120.500 0.040 0.000 2.105 164 R HA -0.208 4.138 4.340 0.010 0.000 0.239 164 R C 2.270 178.511 176.300 -0.099 0.000 1.135 164 R CA 1.982 58.013 56.100 -0.115 0.000 0.967 164 R CB -0.651 29.629 30.300 -0.034 0.000 0.861 164 R HN 0.370 nan 8.270 nan 0.000 0.442 165 Q N -0.609 119.164 119.800 -0.046 0.000 2.096 165 Q HA -0.237 4.109 4.340 0.010 0.000 0.204 165 Q C 1.832 177.795 176.000 -0.061 0.000 0.982 165 Q CA 1.913 57.690 55.803 -0.045 0.000 0.850 165 Q CB -0.228 28.499 28.738 -0.018 0.000 0.901 165 Q HN 0.415 nan 8.270 nan 0.000 0.422 166 Y N 0.413 120.630 120.300 -0.139 0.000 2.145 166 Y HA -0.239 4.314 4.550 0.004 0.000 0.286 166 Y C 2.018 177.766 175.900 -0.253 0.000 1.145 166 Y CA 1.327 59.342 58.100 -0.142 0.000 1.148 166 Y CB -0.195 38.232 38.460 -0.055 0.000 0.981 166 Y HN -0.145 nan 8.280 nan 0.000 0.507 167 V N 0.772 120.469 119.914 -0.361 0.000 2.343 167 V HA -0.295 3.831 4.120 0.010 0.000 0.247 167 V C 2.059 177.848 176.094 -0.509 0.000 1.051 167 V CA 2.348 64.302 62.300 -0.577 0.000 1.036 167 V CB -0.652 30.733 31.823 -0.731 0.000 0.654 167 V HN 0.415 nan 8.190 nan 0.000 0.451 168 E N 0.180 120.181 120.200 -0.332 0.000 2.265 168 E HA -0.122 4.235 4.350 0.010 0.000 0.196 168 E C 1.190 177.636 176.600 -0.257 0.000 0.996 168 E CA 0.762 57.015 56.400 -0.244 0.000 0.832 168 E CB -0.060 29.568 29.700 -0.120 0.000 0.756 168 E HN 0.571 nan 8.360 nan 0.000 0.491 169 N N -0.319 118.189 118.700 -0.319 0.000 2.275 169 N HA 0.021 4.767 4.740 0.010 0.000 0.236 169 N C 0.671 175.933 175.510 -0.413 0.000 1.154 169 N CA 0.180 53.052 53.050 -0.297 0.000 0.866 169 N CB 1.072 39.428 38.487 -0.218 0.000 1.093 169 N HN 0.052 nan 8.380 nan 0.000 0.515 170 S N -1.158 114.217 115.700 -0.541 0.000 2.501 170 S HA 0.220 4.696 4.470 0.010 0.000 0.220 170 S C 1.506 175.890 174.600 -0.360 0.000 0.997 170 S CA 0.758 58.595 58.200 -0.605 0.000 0.919 170 S CB 0.506 63.250 63.200 -0.760 0.000 0.778 170 S HN 0.336 nan 8.310 nan 0.000 0.523 171 G N 0.691 109.315 108.800 -0.292 0.000 2.284 171 G HA2 -0.145 3.821 3.960 0.010 0.000 0.201 171 G HA3 -0.145 3.821 3.960 0.010 0.000 0.201 171 G C -0.037 174.748 174.900 -0.192 0.000 0.998 171 G CA -0.216 44.761 45.100 -0.205 0.000 0.651 171 G HN 0.442 nan 8.290 nan 0.000 0.489 172 L N 2.343 123.419 121.223 -0.246 0.000 2.483 172 L HA 0.359 4.705 4.340 0.010 0.000 0.275 172 L C 1.326 178.091 176.870 -0.175 0.000 1.220 172 L CA 0.100 54.809 54.840 -0.217 0.000 0.833 172 L CB 0.345 42.218 42.059 -0.311 0.000 1.102 172 L HN 0.170 nan 8.230 nan 0.000 0.490 173 T N 0.672 115.150 114.554 -0.127 0.000 2.813 173 T HA 0.004 4.360 4.350 0.010 0.000 0.297 173 T C 1.246 175.883 174.700 -0.106 0.000 1.036 173 T CA -0.543 61.496 62.100 -0.100 0.000 1.044 173 T CB 0.765 69.591 68.868 -0.070 0.000 0.993 173 T HN 0.595 nan 8.240 nan 0.000 0.535 174 E N 0.614 120.764 120.200 -0.083 0.000 2.130 174 E HA -0.226 4.131 4.350 0.010 0.000 0.196 174 E C 1.947 178.511 176.600 -0.061 0.000 0.998 174 E CA 1.205 57.562 56.400 -0.071 0.000 0.806 174 E CB -0.002 29.672 29.700 -0.042 0.000 0.738 174 E HN 0.565 nan 8.360 nan 0.000 0.459 175 E N 1.135 121.308 120.200 -0.045 0.000 2.216 175 E HA -0.135 4.221 4.350 0.010 0.000 0.192 175 E C 1.539 178.124 176.600 -0.025 0.000 0.988 175 E CA 1.002 57.386 56.400 -0.027 0.000 0.834 175 E CB 0.103 29.794 29.700 -0.016 0.000 0.772 175 E HN 0.284 nan 8.360 nan 0.000 0.479 176 E N -0.194 119.983 120.200 -0.038 0.000 2.107 176 E HA -0.094 4.262 4.350 0.010 0.000 0.191 176 E C 2.127 178.731 176.600 0.006 0.000 0.982 176 E CA 1.007 57.409 56.400 0.003 0.000 0.809 176 E CB -0.096 29.598 29.700 -0.010 0.000 0.756 176 E HN 0.312 nan 8.360 nan 0.000 0.459 177 I N 1.490 121.968 120.570 -0.153 0.000 2.099 177 I HA -0.302 3.875 4.170 0.010 0.000 0.239 177 I C 2.591 178.429 176.117 -0.465 0.000 1.066 177 I CA 1.275 62.348 61.300 -0.379 0.000 1.324 177 I CB -0.365 37.384 38.000 -0.418 0.000 1.037 177 I HN 0.074 nan 8.210 nan 0.000 0.401 178 A N 0.527 123.224 122.820 -0.205 0.000 1.978 178 A HA -0.173 4.153 4.320 0.010 0.000 0.220 178 A C 2.486 180.098 177.584 0.047 0.000 1.170 178 A CA 1.924 53.950 52.037 -0.019 0.000 0.636 178 A CB -0.858 18.175 19.000 0.055 0.000 0.810 178 A HN 0.474 nan 8.150 nan 0.000 0.448 179 A N -0.606 122.229 122.820 0.024 0.000 1.930 179 A HA 0.181 4.507 4.320 0.010 0.000 0.217 179 A C 2.365 179.988 177.584 0.065 0.000 1.175 179 A CA 1.727 53.796 52.037 0.052 0.000 0.627 179 A CB -1.215 17.807 19.000 0.036 0.000 0.815 179 A HN 0.699 nan 8.150 nan 0.000 0.443 180 G N -1.766 107.075 108.800 0.069 0.000 2.422 180 G HA2 -0.146 3.820 3.960 0.010 0.000 0.218 180 G HA3 -0.146 3.820 3.960 0.010 0.000 0.218 180 G C 1.396 176.461 174.900 0.276 0.000 1.140 180 G CA 1.011 46.118 45.100 0.013 0.000 0.775 180 G HN 0.476 nan 8.290 nan 0.000 0.545 181 Y N 0.988 121.439 120.300 0.251 0.000 2.293 181 Y HA 0.044 4.599 4.550 0.009 0.000 0.291 181 Y C 2.756 178.758 175.900 0.170 0.000 1.137 181 Y CA 0.316 58.563 58.100 0.246 0.000 1.202 181 Y CB -0.310 38.260 38.460 0.183 0.000 0.990 181 Y HN 0.156 nan 8.280 nan 0.000 0.537 182 E N 0.317 120.687 120.200 0.282 0.000 2.047 182 E HA -0.163 4.193 4.350 0.010 0.000 0.191 182 E C 2.301 178.988 176.600 0.146 0.000 0.987 182 E CA 0.846 57.352 56.400 0.175 0.000 0.799 182 E CB -0.210 29.561 29.700 0.120 0.000 0.752 182 E HN 0.439 nan 8.360 nan 0.000 0.449 183 R N 0.608 121.186 120.500 0.130 0.000 2.105 183 R HA -0.100 4.246 4.340 0.010 0.000 0.239 183 R C 2.394 178.786 176.300 0.154 0.000 1.135 183 R CA 1.524 57.686 56.100 0.102 0.000 0.967 183 R CB -0.408 29.925 30.300 0.054 0.000 0.861 183 R HN 0.113 nan 8.270 nan 0.000 0.442 184 S N 0.280 116.107 115.700 0.212 0.000 2.603 184 S HA -0.036 4.441 4.470 0.010 0.000 0.229 184 S C 1.949 176.654 174.600 0.174 0.000 0.972 184 S CA 1.123 59.453 58.200 0.217 0.000 0.935 184 S CB 0.100 63.453 63.200 0.255 0.000 0.769 184 S HN 0.346 nan 8.310 nan 0.000 0.536 185 K N 0.619 121.110 120.400 0.151 0.000 2.366 185 K HA 0.500 4.826 4.320 0.010 0.000 0.198 185 K C 2.121 178.785 176.600 0.106 0.000 1.044 185 K CA 1.114 57.471 56.287 0.117 0.000 0.973 185 K CB -1.640 30.919 32.500 0.099 0.000 0.767 185 K HN 0.983 nan 8.250 nan 0.000 0.475 186 L N 1.206 122.499 121.223 0.117 0.000 2.645 186 L HA 0.257 4.603 4.340 0.010 0.000 0.235 186 L C 0.180 177.171 176.870 0.201 0.000 1.150 186 L CA 0.256 55.163 54.840 0.112 0.000 0.911 186 L CB -1.087 40.999 42.059 0.046 0.000 1.077 186 L HN 0.335 nan 8.230 nan 0.000 0.438 187 D N 0.115 120.651 120.400 0.226 0.000 2.345 187 D HA 0.349 4.996 4.640 0.010 0.000 0.247 187 D C 0.432 176.841 176.300 0.182 0.000 1.108 187 D CA 0.214 54.385 54.000 0.285 0.000 0.894 187 D CB 1.013 41.948 40.800 0.225 0.000 1.203 187 D HN 0.434 nan 8.370 nan 0.000 0.430 188 K N 1.553 122.057 120.400 0.174 0.000 2.934 188 K HA 0.083 4.409 4.320 0.010 0.000 0.210 188 K C -0.527 176.138 176.600 0.109 0.000 1.122 188 K CA -0.507 55.845 56.287 0.108 0.000 1.033 188 K CB 0.618 33.173 32.500 0.091 0.000 0.779 188 K HN 0.465 nan 8.250 nan 0.000 0.459 189 D N 1.933 122.410 120.400 0.129 0.000 2.449 189 D HA 0.014 4.660 4.640 0.010 0.000 0.236 189 D C 0.523 176.866 176.300 0.072 0.000 1.149 189 D CA 0.228 54.299 54.000 0.119 0.000 0.878 189 D CB 0.958 41.795 40.800 0.061 0.000 1.198 189 D HN 0.215 nan 8.370 nan 0.000 0.446 190 I N -3.204 117.420 120.570 0.090 0.000 3.206 190 I HA 0.420 4.596 4.170 0.010 0.000 0.313 190 I C 0.010 176.159 176.117 0.053 0.000 1.103 190 I CA -1.561 59.762 61.300 0.039 0.000 0.985 190 I CB 1.715 39.735 38.000 0.034 0.000 1.240 190 I HN 0.394 nan 8.210 nan 0.000 0.464 191 E N 2.313 122.518 120.200 0.008 0.000 2.452 191 E HA -0.055 4.301 4.350 0.010 0.000 0.261 191 E C 0.762 177.325 176.600 -0.063 0.000 0.987 191 E CA -0.183 56.210 56.400 -0.012 0.000 0.926 191 E CB 1.094 30.772 29.700 -0.037 0.000 0.934 191 E HN 0.823 nan 8.360 nan 0.000 0.452 192 M N 4.204 123.778 119.600 -0.044 0.000 2.080 192 M HA -0.251 4.235 4.480 0.010 0.000 0.260 192 M C 1.673 177.912 176.300 -0.102 0.000 1.068 192 M CA 2.431 57.700 55.300 -0.051 0.000 1.109 192 M CB -0.257 32.321 32.600 -0.036 0.000 1.342 192 M HN 0.738 nan 8.290 nan 0.000 0.405 193 N N -0.264 118.369 118.700 -0.111 0.000 2.223 193 N HA -0.242 4.505 4.740 0.010 0.000 0.185 193 N C 1.689 177.065 175.510 -0.223 0.000 1.016 193 N CA 1.504 54.474 53.050 -0.133 0.000 0.863 193 N CB -0.143 38.282 38.487 -0.103 0.000 0.983 193 N HN 0.388 nan 8.380 nan 0.000 0.429 194 Q N 0.631 120.248 119.800 -0.306 0.000 2.124 194 Q HA -0.099 4.247 4.340 0.010 0.000 0.202 194 Q C 1.727 177.256 176.000 -0.786 0.000 0.977 194 Q CA 1.656 57.118 55.803 -0.569 0.000 0.850 194 Q CB -0.216 28.145 28.738 -0.629 0.000 0.901 194 Q HN 0.540 nan 8.270 nan 0.000 0.429 195 Q N -0.638 118.883 119.800 -0.465 0.000 2.172 195 Q HA -0.022 4.324 4.340 0.010 0.000 0.200 195 Q C 2.092 177.933 176.000 -0.264 0.000 0.964 195 Q CA 1.078 56.731 55.803 -0.249 0.000 0.855 195 Q CB 0.010 28.760 28.738 0.019 0.000 0.918 195 Q HN 0.391 nan 8.270 nan 0.000 0.444 196 L N 0.709 121.802 121.223 -0.217 0.000 2.093 196 L HA -0.179 4.167 4.340 0.010 0.000 0.208 196 L C 1.853 178.638 176.870 -0.141 0.000 1.085 196 L CA 0.697 55.435 54.840 -0.170 0.000 0.755 196 L CB -0.492 41.502 42.059 -0.108 0.000 0.904 196 L HN 0.256 nan 8.230 nan 0.000 0.435 197 N N -0.512 118.089 118.700 -0.167 0.000 2.104 197 N HA -0.203 4.543 4.740 0.010 0.000 0.190 197 N C 1.559 177.086 175.510 0.027 0.000 1.024 197 N CA 1.211 54.198 53.050 -0.106 0.000 0.853 197 N CB -0.267 38.112 38.487 -0.180 0.000 1.008 197 N HN 0.339 nan 8.380 nan 0.000 0.424 198 W N 1.271 122.531 121.300 -0.067 0.000 2.402 198 W HA 0.112 4.778 4.660 0.010 0.000 0.286 198 W C 2.013 178.473 176.519 -0.098 0.000 1.221 198 W CA 0.110 57.434 57.345 -0.034 0.000 1.257 198 W CB -0.997 28.519 29.460 0.094 0.000 1.120 198 W HN 0.100 nan 8.180 nan 0.000 0.551 199 L N 0.157 121.359 121.223 -0.036 0.000 2.072 199 L HA -0.174 4.172 4.340 0.010 0.000 0.205 199 L C 2.430 179.367 176.870 0.112 0.000 1.079 199 L CA 1.308 56.110 54.840 -0.065 0.000 0.752 199 L CB -0.687 41.156 42.059 -0.359 0.000 0.906 199 L HN -0.140 nan 8.230 nan 0.000 0.436 200 K N 0.081 120.503 120.400 0.036 0.000 2.097 200 K HA -0.196 4.130 4.320 0.010 0.000 0.206 200 K C 1.919 178.514 176.600 -0.010 0.000 1.049 200 K CA 1.404 57.706 56.287 0.026 0.000 0.933 200 K CB -0.077 32.426 32.500 0.006 0.000 0.717 200 K HN 0.332 nan 8.250 nan 0.000 0.442 201 E N 0.192 120.408 120.200 0.027 0.000 2.274 201 E HA -0.095 4.261 4.350 0.010 0.000 0.194 201 E C 1.658 178.220 176.600 -0.063 0.000 0.996 201 E CA 0.671 57.078 56.400 0.013 0.000 0.840 201 E CB 0.091 29.855 29.700 0.106 0.000 0.772 201 E HN 0.310 nan 8.360 nan 0.000 0.491 202 A N -0.139 122.636 122.820 -0.075 0.000 2.169 202 A HA 0.230 4.556 4.320 0.010 0.000 0.212 202 A C 1.771 178.915 177.584 -0.733 0.000 1.153 202 A CA 0.984 52.883 52.037 -0.230 0.000 0.756 202 A CB -0.033 18.952 19.000 -0.025 0.000 0.813 202 A HN 0.344 nan 8.150 nan 0.000 0.471 203 G N -2.370 106.059 108.800 -0.620 0.000 2.211 203 G HA2 -0.173 3.793 3.960 0.010 0.000 0.201 203 G HA3 -0.173 3.793 3.960 0.010 0.000 0.201 203 G C 0.009 174.534 174.900 -0.626 0.000 0.997 203 G CA -0.191 44.383 45.100 -0.878 0.000 0.652 203 G HN 0.243 nan 8.290 nan 0.000 0.500 204 F N 2.257 122.028 119.950 -0.297 0.000 2.563 204 F HA 0.605 5.139 4.527 0.011 0.000 0.363 204 F C 1.329 177.105 175.800 -0.040 0.000 1.123 204 F CA 0.127 58.103 58.000 -0.040 0.000 1.307 204 F CB 0.591 39.548 39.000 -0.071 0.000 1.115 204 F HN -0.039 nan 8.300 nan 0.000 0.592 205 R N 0.951 121.577 120.500 0.210 0.000 2.923 205 R HA 0.256 4.602 4.340 0.010 0.000 0.252 205 R C -0.324 176.062 176.300 0.143 0.000 1.130 205 R CA -0.892 55.286 56.100 0.131 0.000 1.043 205 R CB 0.677 31.039 30.300 0.102 0.000 1.205 205 R HN 0.703 nan 8.270 nan 0.000 0.495 206 D N -0.301 120.180 120.400 0.135 0.000 2.751 206 D HA -0.138 4.508 4.640 0.010 0.000 0.233 206 D C -0.393 176.038 176.300 0.219 0.000 1.149 206 D CA 0.601 54.713 54.000 0.187 0.000 0.682 206 D CB -1.362 39.598 40.800 0.267 0.000 1.068 206 D HN 0.100 nan 8.370 nan 0.000 0.429 207 V N 0.489 120.480 119.914 0.128 0.000 2.521 207 V HA 0.332 4.458 4.120 0.010 0.000 0.286 207 V C 0.744 176.899 176.094 0.101 0.000 1.034 207 V CA 0.497 62.849 62.300 0.087 0.000 1.045 207 V CB 1.531 33.369 31.823 0.026 0.000 0.974 207 V HN 0.317 nan 8.190 nan 0.000 0.480 208 S N 3.905 119.688 115.700 0.138 0.000 2.537 208 S HA 0.276 4.753 4.470 0.010 0.000 0.271 208 S C -0.855 173.799 174.600 0.090 0.000 1.148 208 S CA -0.629 57.632 58.200 0.101 0.000 0.868 208 S CB 1.474 64.738 63.200 0.106 0.000 1.115 208 S HN 0.954 nan 8.310 nan 0.000 0.461 209 C N 6.935 126.260 119.300 0.042 0.000 2.349 209 C HA 0.505 4.971 4.460 0.010 0.000 0.348 209 C C 1.611 176.620 174.990 0.031 0.000 1.223 209 C CA -0.619 58.420 59.018 0.036 0.000 1.746 209 C CB -2.038 25.706 27.740 0.006 0.000 2.360 209 C HN 0.779 nan 8.230 nan 0.000 0.533 210 I N 4.076 124.673 120.570 0.044 0.000 2.703 210 I HA 0.116 4.293 4.170 0.010 0.000 0.259 210 I C 0.359 176.539 176.117 0.105 0.000 1.151 210 I CA 0.904 62.219 61.300 0.025 0.000 1.470 210 I CB -1.008 36.968 38.000 -0.040 0.000 1.112 210 I HN 0.700 nan 8.210 nan 0.000 0.437 211 Y N 1.362 121.651 120.300 -0.019 0.000 2.470 211 Y HA 0.571 5.126 4.550 0.007 0.000 0.341 211 Y C -0.653 175.292 175.900 0.074 0.000 1.021 211 Y CA -1.397 56.712 58.100 0.015 0.000 1.025 211 Y CB 1.550 40.005 38.460 -0.007 0.000 1.266 211 Y HN -0.107 nan 8.280 nan 0.000 0.448 212 K N 5.041 125.048 120.400 -0.657 0.000 2.535 212 K HA 0.395 4.721 4.320 0.010 0.000 0.251 212 K C -2.590 173.712 176.600 -0.498 0.000 0.942 212 K CA -0.771 55.279 56.287 -0.395 0.000 0.798 212 K CB 1.593 33.976 32.500 -0.195 0.000 1.267 212 K HN 0.692 nan 8.250 nan 0.000 0.434 213 Y N 5.811 125.923 120.300 -0.315 0.000 2.445 213 Y HA 0.190 4.744 4.550 0.007 0.000 0.332 213 Y C -0.432 175.564 175.900 0.161 0.000 1.037 213 Y CA -0.169 57.847 58.100 -0.141 0.000 1.296 213 Y CB 0.183 38.651 38.460 0.014 0.000 1.099 213 Y HN 0.871 nan 8.280 nan 0.000 0.496 214 Y N 0.805 120.953 120.300 -0.253 0.000 2.815 214 Y HA -0.559 3.995 4.550 0.007 0.000 0.471 214 Y C 2.033 177.869 175.900 -0.106 0.000 1.140 214 Y CA 2.016 60.011 58.100 -0.175 0.000 2.728 214 Y CB -0.906 37.441 38.460 -0.188 0.000 1.169 214 Y HN 0.609 nan 8.280 nan 0.000 0.620 215 Q N 1.563 121.373 119.800 0.017 0.000 2.444 215 Q HA 0.107 4.453 4.340 0.010 0.000 0.206 215 Q C -0.318 175.463 176.000 -0.366 0.000 0.948 215 Q CA 0.812 56.452 55.803 -0.272 0.000 0.946 215 Q CB -0.309 28.108 28.738 -0.535 0.000 1.027 215 Q HN 0.462 nan 8.270 nan 0.000 0.513 216 F N 1.714 121.654 119.950 -0.016 0.000 2.411 216 F HA 0.580 5.114 4.527 0.013 0.000 0.350 216 F C 0.381 176.289 175.800 0.179 0.000 1.114 216 F CA -0.631 57.376 58.000 0.013 0.000 1.135 216 F CB 1.414 40.337 39.000 -0.129 0.000 1.120 216 F HN 0.044 nan 8.300 nan 0.000 0.495 217 A N 2.699 125.773 122.820 0.423 0.000 2.449 217 A HA 0.803 5.129 4.320 0.010 0.000 0.302 217 A C -1.533 176.213 177.584 0.270 0.000 1.048 217 A CA -0.736 51.468 52.037 0.279 0.000 0.708 217 A CB 1.450 20.518 19.000 0.113 0.000 1.274 217 A HN 0.453 nan 8.150 nan 0.000 0.410 218 V N 3.021 123.037 119.914 0.171 0.000 2.347 218 V HA 0.462 4.588 4.120 0.010 0.000 0.280 218 V C -0.061 176.065 176.094 0.053 0.000 1.021 218 V CA 0.076 62.385 62.300 0.015 0.000 0.847 218 V CB 0.855 32.632 31.823 -0.078 0.000 0.990 218 V HN 0.911 nan 8.190 nan 0.000 0.444 219 M N 5.414 125.046 119.600 0.053 0.000 2.436 219 M HA 0.619 5.106 4.480 0.010 0.000 0.331 219 M C -1.109 175.273 176.300 0.137 0.000 1.135 219 M CA -0.412 54.939 55.300 0.086 0.000 0.987 219 M CB 2.318 34.960 32.600 0.071 0.000 1.687 219 M HN 0.636 nan 8.290 nan 0.000 0.445 220 F N 0.787 120.715 119.950 -0.036 0.000 2.578 220 F HA 0.852 5.386 4.527 0.011 0.000 0.311 220 F C -0.660 175.110 175.800 -0.049 0.000 1.094 220 F CA -0.328 57.648 58.000 -0.039 0.000 0.923 220 F CB 1.931 40.910 39.000 -0.036 0.000 1.230 220 F HN 0.549 nan 8.300 nan 0.000 0.450 221 G N 4.108 112.381 108.800 -0.878 0.000 2.690 221 G HA2 0.628 4.594 3.960 0.010 0.000 0.293 221 G HA3 0.628 4.594 3.960 0.010 0.000 0.293 221 G C -2.233 172.232 174.900 -0.725 0.000 1.399 221 G CA -1.085 43.586 45.100 -0.714 0.000 0.890 221 G HN 0.811 nan 8.290 nan 0.000 0.485 222 R N 0.016 120.437 120.500 -0.131 0.000 2.621 222 R HA 0.533 4.879 4.340 0.010 0.000 0.292 222 R C -0.767 175.708 176.300 0.291 0.000 0.969 222 R CA -0.816 55.310 56.100 0.043 0.000 0.887 222 R CB 1.893 32.230 30.300 0.062 0.000 1.180 222 R HN 0.466 nan 8.270 nan 0.000 0.450 223 K N 2.719 123.238 120.400 0.198 0.000 2.265 223 K HA 0.345 4.671 4.320 0.010 0.000 0.267 223 K C -1.073 175.543 176.600 0.026 0.000 0.994 223 K CA -0.327 55.998 56.287 0.063 0.000 0.860 223 K CB 1.212 33.568 32.500 -0.239 0.000 1.099 223 K HN 0.740 nan 8.250 nan 0.000 0.448 224 T N 0.000 114.584 114.554 0.050 0.000 3.816 224 T HA 0.000 4.356 4.350 0.010 0.000 0.228 224 T CA 0.000 62.121 62.100 0.036 0.000 1.349 224 T CB 0.000 68.904 68.868 0.060 0.000 0.612 224 T HN 0.000 nan 8.240 nan 0.000 0.658