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 1vkm_1_C DATA FIRST_RESID -7 DATA SEQUENCE KIHHHHHHVI IESRIEKGKP VVGXETTVFV HGLPRKEAIE LFRRAKEISR DATA SEQUENCE EKGFQLAVIG ILKGKIVAGX SEEELEAXXR EGADKVGTRE IPIVVAEGKN DATA SEQUENCE AATTVSATIF LSRRIGIEVV VTGGTGGVHP GRVDVSQDLT EXSSSRAVLV DATA SEQUENCE SSGIKSILDV EATFEXLETL EIPLVGFRTN EFPLFFSRKS GRRVPRIENV DATA SEQUENCE EEVLKIYESX KEXELEKTLX VLNPVPEEYE IPHDEIERLL EKIELEVEGK DATA SEQUENCE EVTPFLLKKL VEXTNGRTLK ANLALLEENV KLAGEIAVKL KR 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 -7 K HA 0.000 nan 4.320 nan 0.000 0.191 -7 K C 0.000 176.622 176.600 0.037 0.000 0.988 -7 K CA 0.000 56.304 56.287 0.029 0.000 0.838 -7 K CB 0.000 32.513 32.500 0.021 0.000 1.064 -6 I N 4.536 125.098 120.570 -0.013 0.000 2.421 -6 I HA 0.282 4.592 4.170 0.234 0.000 0.291 -6 I C 0.530 176.598 176.117 -0.081 0.000 1.089 -6 I CA -0.652 60.595 61.300 -0.089 0.000 1.354 -6 I CB 0.262 38.211 38.000 -0.084 0.000 1.413 -6 I HN 0.638 nan 8.210 nan 0.000 0.513 -5 H N 4.486 123.549 119.070 -0.011 0.000 2.570 -5 H HA 0.436 5.134 4.556 0.236 0.000 0.342 -5 H C 0.012 175.369 175.328 0.049 0.000 1.245 -5 H CA -0.987 55.028 56.048 -0.055 0.000 1.318 -5 H CB 0.387 30.098 29.762 -0.085 0.000 1.694 -5 H HN 0.571 nan 8.280 nan 0.000 0.592 -4 H N -1.379 117.846 119.070 0.259 0.000 2.757 -4 H HA 0.108 4.798 4.556 0.223 0.000 0.370 -4 H C -0.763 174.770 175.328 0.341 0.000 1.172 -4 H CA -0.666 55.523 56.048 0.235 0.000 1.426 -4 H CB 0.581 30.476 29.762 0.221 0.000 1.438 -4 H HN 0.769 nan 8.280 nan 0.000 0.612 -3 H N 1.063 120.332 119.070 0.331 0.000 2.552 -3 H HA 0.193 4.894 4.556 0.241 0.000 0.311 -3 H C -0.513 174.955 175.328 0.234 0.000 1.071 -3 H CA -0.465 55.720 56.048 0.228 0.000 1.307 -3 H CB 0.140 29.973 29.762 0.118 0.000 1.416 -3 H HN 0.606 nan 8.280 nan 0.000 0.464 -2 H N 3.833 122.688 119.070 -0.359 0.000 2.790 -2 H HA 0.020 4.728 4.556 0.253 0.000 0.358 -2 H C 0.624 175.784 175.328 -0.280 0.000 1.103 -2 H CA 0.153 56.022 56.048 -0.300 0.000 1.426 -2 H CB 1.173 30.803 29.762 -0.221 0.000 1.424 -2 H HN 0.757 nan 8.280 nan 0.000 0.599 -1 H N 1.596 120.580 119.070 -0.144 0.000 2.176 -1 H HA -0.010 4.683 4.556 0.229 0.000 0.228 -1 H C 1.300 176.503 175.328 -0.209 0.000 0.879 -1 H CA 0.160 56.089 56.048 -0.198 0.000 1.027 -1 H CB 0.869 30.454 29.762 -0.295 0.000 1.356 -1 H HN 0.694 nan 8.280 nan 0.000 0.425 0 H N 0.344 119.443 119.070 0.048 0.000 2.415 0 H HA 0.126 4.820 4.556 0.230 0.000 0.297 0 H C 0.465 175.755 175.328 -0.063 0.000 1.048 0 H CA 0.709 56.755 56.048 -0.003 0.000 1.365 0 H CB 0.731 30.506 29.762 0.021 0.000 1.421 0 H HN -0.002 nan 8.280 nan 0.000 0.533 1 V N 4.161 124.082 119.914 0.013 0.000 2.304 1 V HA 0.088 4.348 4.120 0.234 0.000 0.262 1 V C -0.034 176.087 176.094 0.045 0.000 1.061 1 V CA -0.324 61.966 62.300 -0.016 0.000 0.872 1 V CB 0.800 32.548 31.823 -0.126 0.000 1.077 1 V HN 0.097 nan 8.190 nan 0.000 0.480 2 I N 6.162 126.752 120.570 0.034 0.000 2.312 2 I HA 0.377 4.687 4.170 0.234 0.000 0.291 2 I C -0.029 176.118 176.117 0.049 0.000 1.031 2 I CA -0.664 60.656 61.300 0.033 0.000 1.293 2 I CB 1.208 39.204 38.000 -0.007 0.000 1.403 2 I HN 0.292 nan 8.210 nan 0.000 0.484 3 I N 5.847 126.454 120.570 0.061 0.000 2.339 3 I HA 0.307 4.617 4.170 0.234 0.000 0.290 3 I C 0.474 176.608 176.117 0.028 0.000 0.994 3 I CA -0.586 60.745 61.300 0.051 0.000 1.191 3 I CB 1.135 39.171 38.000 0.061 0.000 1.343 3 I HN 0.585 nan 8.210 nan 0.000 0.458 4 E N 4.342 124.558 120.200 0.026 0.000 2.063 4 E HA 0.267 4.758 4.350 0.234 0.000 0.265 4 E C -0.871 175.743 176.600 0.022 0.000 0.919 4 E CA -0.143 56.268 56.400 0.019 0.000 0.756 4 E CB 1.041 30.750 29.700 0.015 0.000 1.120 4 E HN 0.536 nan 8.360 nan 0.000 0.414 5 S N 4.041 119.752 115.700 0.018 0.000 2.429 5 S HA 0.307 4.918 4.470 0.234 0.000 0.302 5 S C 0.467 175.078 174.600 0.018 0.000 1.115 5 S CA -0.616 57.596 58.200 0.020 0.000 1.095 5 S CB 0.545 63.755 63.200 0.016 0.000 0.987 5 S HN 0.587 nan 8.310 nan 0.000 0.474 6 R N 3.533 124.046 120.500 0.022 0.000 2.480 6 R HA 0.241 4.721 4.340 0.234 0.000 0.277 6 R C -0.408 175.903 176.300 0.019 0.000 1.008 6 R CA -0.177 55.934 56.100 0.019 0.000 1.090 6 R CB -0.020 30.293 30.300 0.022 0.000 1.234 6 R HN 0.483 nan 8.270 nan 0.000 0.549 7 I N 1.886 122.469 120.570 0.021 0.000 2.315 7 I HA 0.136 4.447 4.170 0.234 0.000 0.291 7 I C 0.276 176.403 176.117 0.018 0.000 1.006 7 I CA -1.166 60.148 61.300 0.023 0.000 1.265 7 I CB 0.985 39.002 38.000 0.028 0.000 1.387 7 I HN -0.016 nan 8.210 nan 0.000 0.475 8 E N 5.249 125.459 120.200 0.016 0.000 2.406 8 E HA -0.038 4.452 4.350 0.234 0.000 0.258 8 E C 1.150 177.760 176.600 0.017 0.000 1.043 8 E CA 0.076 56.485 56.400 0.014 0.000 0.929 8 E CB 0.895 30.602 29.700 0.012 0.000 0.969 8 E HN 0.395 nan 8.360 nan 0.000 0.462 9 K N 2.978 123.387 120.400 0.014 0.000 2.103 9 K HA -0.133 4.327 4.320 0.234 0.000 0.207 9 K C 1.486 178.096 176.600 0.016 0.000 1.048 9 K CA 1.384 57.679 56.287 0.014 0.000 0.930 9 K CB -0.074 32.431 32.500 0.010 0.000 0.716 9 K HN 0.640 nan 8.250 nan 0.000 0.444 10 G N 0.971 109.780 108.800 0.016 0.000 3.124 10 G HA2 -0.001 4.099 3.960 0.234 0.000 0.212 10 G HA3 -0.001 4.099 3.960 0.234 0.000 0.212 10 G C -0.191 174.722 174.900 0.021 0.000 1.181 10 G CA -0.038 45.072 45.100 0.017 0.000 0.803 10 G HN 0.130 nan 8.290 nan 0.000 0.529 11 K N 0.125 120.541 120.400 0.026 0.000 2.469 11 K HA 0.367 4.827 4.320 0.234 0.000 0.254 11 K C -2.935 173.694 176.600 0.049 0.000 0.939 11 K CA -1.980 54.328 56.287 0.035 0.000 0.812 11 K CB 2.775 35.294 32.500 0.030 0.000 1.301 11 K HN -0.196 nan 8.250 nan 0.000 0.433 12 P HA 0.042 nan 4.420 nan 0.000 0.269 12 P C -1.152 176.217 177.300 0.116 0.000 1.209 12 P CA -0.373 62.774 63.100 0.079 0.000 0.776 12 P CB 0.691 32.456 31.700 0.108 0.000 0.876 13 V N 3.615 123.578 119.914 0.081 0.000 2.888 13 V HA 0.481 4.741 4.120 0.234 0.000 0.309 13 V C -1.341 174.778 176.094 0.041 0.000 1.114 13 V CA -0.773 61.590 62.300 0.104 0.000 0.940 13 V CB 2.563 34.427 31.823 0.068 0.000 1.021 13 V HN 0.151 nan 8.190 nan 0.000 0.426 14 V N 6.022 125.989 119.914 0.088 0.000 2.444 14 V HA 0.775 5.035 4.120 0.234 0.000 0.294 14 V C 0.810 176.942 176.094 0.064 0.000 1.022 14 V CA 0.226 62.527 62.300 0.002 0.000 0.850 14 V CB 1.409 33.177 31.823 -0.091 0.000 0.992 14 V HN 1.088 nan 8.190 nan 0.000 0.426 18 T N -2.073 112.617 114.554 0.227 0.000 3.037 18 T HA -0.014 4.476 4.350 0.234 0.000 0.252 18 T C 1.626 176.472 174.700 0.243 0.000 1.073 18 T CA 1.101 63.382 62.100 0.301 0.000 1.091 18 T CB 0.015 68.997 68.868 0.190 0.000 0.935 18 T HN 0.484 nan 8.240 nan 0.000 0.488 19 T N 1.614 116.278 114.554 0.184 0.000 2.867 19 T HA -0.067 4.423 4.350 0.234 0.000 0.268 19 T C 1.965 176.743 174.700 0.129 0.000 1.057 19 T CA 1.192 63.426 62.100 0.223 0.000 1.136 19 T CB -0.689 68.321 68.868 0.237 0.000 0.874 19 T HN 0.218 nan 8.240 nan 0.000 0.466 20 V N 0.372 120.289 119.914 0.006 0.000 2.324 20 V HA -0.135 4.125 4.120 0.234 0.000 0.250 20 V C 2.020 178.011 176.094 -0.172 0.000 1.060 20 V CA 2.077 64.295 62.300 -0.138 0.000 1.042 20 V CB -0.668 30.966 31.823 -0.314 0.000 0.650 20 V HN 0.617 nan 8.190 nan 0.000 0.450 21 F N -0.626 119.358 119.950 0.057 0.000 2.234 21 F HA 0.019 4.684 4.527 0.230 0.000 0.296 21 F C 2.227 178.006 175.800 -0.036 0.000 1.089 21 F CA 1.710 59.726 58.000 0.026 0.000 1.343 21 F CB -0.619 38.397 39.000 0.026 0.000 1.040 21 F HN 0.027 nan 8.300 nan 0.000 0.498 22 V N -1.325 118.636 119.914 0.079 0.000 2.500 22 V HA -0.160 4.101 4.120 0.234 0.000 0.243 22 V C 1.420 177.326 176.094 -0.314 0.000 1.039 22 V CA 1.740 63.933 62.300 -0.178 0.000 1.053 22 V CB -0.538 31.069 31.823 -0.360 0.000 0.695 22 V HN 0.352 nan 8.190 nan 0.000 0.463 23 H N -0.834 118.281 119.070 0.075 0.000 2.885 23 H HA 0.322 5.016 4.556 0.231 0.000 0.260 23 H C 2.063 177.426 175.328 0.059 0.000 0.985 23 H CA 0.686 56.771 56.048 0.062 0.000 1.210 23 H CB 0.424 30.219 29.762 0.055 0.000 1.466 23 H HN 0.404 nan 8.280 nan 0.000 0.493 24 G N -0.001 108.882 108.800 0.139 0.000 3.020 24 G HA2 0.300 4.400 3.960 0.234 0.000 0.217 24 G HA3 0.300 4.400 3.960 0.234 0.000 0.217 24 G C 0.044 174.996 174.900 0.087 0.000 1.144 24 G CA 0.052 45.216 45.100 0.107 0.000 0.760 24 G HN 0.072 nan 8.290 nan 0.000 0.548 25 L N -0.037 121.227 121.223 0.070 0.000 2.424 25 L HA 0.411 4.891 4.340 0.234 0.000 0.258 25 L C -2.572 174.336 176.870 0.064 0.000 0.995 25 L CA -2.182 52.696 54.840 0.063 0.000 0.821 25 L CB 2.716 44.805 42.059 0.050 0.000 1.383 25 L HN -0.202 nan 8.230 nan 0.000 0.410 26 P HA 0.190 nan 4.420 nan 0.000 0.271 26 P C 0.234 177.566 177.300 0.054 0.000 1.218 26 P CA -0.453 62.676 63.100 0.048 0.000 0.780 26 P CB 0.860 32.582 31.700 0.038 0.000 0.901 27 R N 2.505 123.031 120.500 0.042 0.000 2.133 27 R HA -0.268 4.212 4.340 0.234 0.000 0.245 27 R C 1.936 178.264 176.300 0.047 0.000 1.137 27 R CA 2.371 58.495 56.100 0.038 0.000 0.947 27 R CB -0.320 29.990 30.300 0.018 0.000 0.865 27 R HN 0.455 nan 8.270 nan 0.000 0.437 28 K N 0.237 120.661 120.400 0.039 0.000 2.009 28 K HA -0.207 4.253 4.320 0.234 0.000 0.210 28 K C 1.878 178.513 176.600 0.059 0.000 1.049 28 K CA 2.208 58.519 56.287 0.040 0.000 0.929 28 K CB -0.043 32.475 32.500 0.030 0.000 0.714 28 K HN 0.148 nan 8.250 nan 0.000 0.440 29 E N 0.268 120.505 120.200 0.062 0.000 2.150 29 E HA -0.119 4.371 4.350 0.234 0.000 0.193 29 E C 1.781 178.456 176.600 0.125 0.000 0.985 29 E CA 1.184 57.629 56.400 0.075 0.000 0.814 29 E CB -0.200 29.533 29.700 0.055 0.000 0.752 29 E HN 0.466 nan 8.360 nan 0.000 0.466 30 A N 0.871 123.781 122.820 0.149 0.000 1.908 30 A HA -0.187 4.273 4.320 0.234 0.000 0.218 30 A C 2.007 179.783 177.584 0.321 0.000 1.181 30 A CA 1.265 53.471 52.037 0.282 0.000 0.627 30 A CB -0.408 18.745 19.000 0.255 0.000 0.818 30 A HN 0.150 nan 8.150 nan 0.000 0.445 31 I N -0.037 120.629 120.570 0.159 0.000 2.406 31 I HA -0.128 4.183 4.170 0.234 0.000 0.249 31 I C 2.236 178.450 176.117 0.161 0.000 1.122 31 I CA 1.063 62.427 61.300 0.107 0.000 1.431 31 I CB -1.649 36.365 38.000 0.023 0.000 1.087 31 I HN 0.460 nan 8.210 nan 0.000 0.424 32 E N 0.646 120.925 120.200 0.132 0.000 2.085 32 E HA -0.256 4.234 4.350 0.234 0.000 0.194 32 E C 2.177 178.861 176.600 0.139 0.000 0.994 32 E CA 1.071 57.537 56.400 0.111 0.000 0.801 32 E CB -0.219 29.526 29.700 0.075 0.000 0.743 32 E HN 0.225 nan 8.360 nan 0.000 0.453 33 L N 0.482 121.825 121.223 0.199 0.000 2.083 33 L HA -0.136 4.344 4.340 0.234 0.000 0.209 33 L C 2.080 179.126 176.870 0.292 0.000 1.083 33 L CA 1.445 56.424 54.840 0.231 0.000 0.752 33 L CB -0.457 41.768 42.059 0.276 0.000 0.899 33 L HN 0.066 nan 8.230 nan 0.000 0.433 34 F N 0.235 120.301 119.950 0.193 0.000 2.102 34 F HA -0.197 4.468 4.527 0.231 0.000 0.298 34 F C 2.543 178.336 175.800 -0.010 0.000 1.105 34 F CA 1.637 59.636 58.000 -0.000 0.000 1.239 34 F CB -0.207 38.606 39.000 -0.311 0.000 0.991 34 F HN -0.023 nan 8.300 nan 0.000 0.474 35 R N -0.312 120.265 120.500 0.128 0.000 2.073 35 R HA -0.180 4.300 4.340 0.234 0.000 0.234 35 R C 2.336 178.598 176.300 -0.064 0.000 1.134 35 R CA 1.505 57.620 56.100 0.024 0.000 0.952 35 R CB -0.449 29.902 30.300 0.085 0.000 0.850 35 R HN 0.119 nan 8.270 nan 0.000 0.433 36 R N 1.152 121.643 120.500 -0.014 0.000 2.081 36 R HA -0.055 4.425 4.340 0.234 0.000 0.235 36 R C 1.957 178.220 176.300 -0.062 0.000 1.131 36 R CA 1.868 57.953 56.100 -0.025 0.000 0.960 36 R CB -0.722 29.583 30.300 0.009 0.000 0.856 36 R HN 0.244 nan 8.270 nan 0.000 0.436 37 A N 0.911 123.686 122.820 -0.075 0.000 1.902 37 A HA -0.131 4.330 4.320 0.234 0.000 0.217 37 A C 1.917 179.377 177.584 -0.207 0.000 1.181 37 A CA 1.548 53.532 52.037 -0.087 0.000 0.623 37 A CB -0.419 18.553 19.000 -0.046 0.000 0.818 37 A HN 0.190 nan 8.150 nan 0.000 0.443 38 K N -0.233 119.961 120.400 -0.343 0.000 2.057 38 K HA -0.166 4.294 4.320 0.234 0.000 0.207 38 K C 1.926 178.373 176.600 -0.255 0.000 1.049 38 K CA 1.585 57.656 56.287 -0.359 0.000 0.931 38 K CB -0.463 31.797 32.500 -0.400 0.000 0.714 38 K HN 0.773 nan 8.250 nan 0.000 0.440 39 E N 0.731 120.825 120.200 -0.177 0.000 2.058 39 E HA -0.170 4.320 4.350 0.234 0.000 0.194 39 E C 2.081 178.597 176.600 -0.140 0.000 0.997 39 E CA 1.155 57.478 56.400 -0.128 0.000 0.801 39 E CB -0.087 29.567 29.700 -0.077 0.000 0.746 39 E HN 0.213 nan 8.360 nan 0.000 0.450 40 I N 1.024 121.521 120.570 -0.122 0.000 2.264 40 I HA -0.295 4.015 4.170 0.234 0.000 0.248 40 I C 2.701 178.669 176.117 -0.248 0.000 1.111 40 I CA 1.319 62.572 61.300 -0.079 0.000 1.382 40 I CB -0.368 37.651 38.000 0.032 0.000 1.060 40 I HN 0.226 nan 8.210 nan 0.000 0.418 41 S N 1.149 116.524 115.700 -0.543 0.000 2.368 41 S HA -0.206 4.404 4.470 0.234 0.000 0.225 41 S C 2.137 176.346 174.600 -0.652 0.000 1.030 41 S CA 0.937 58.405 58.200 -1.219 0.000 0.999 41 S CB -0.436 62.103 63.200 -1.102 0.000 0.844 41 S HN 0.386 nan 8.310 nan 0.000 0.459 42 R N 1.190 121.473 120.500 -0.361 0.000 2.073 42 R HA 0.005 4.485 4.340 0.234 0.000 0.234 42 R C 2.660 178.874 176.300 -0.143 0.000 1.134 42 R CA 1.716 57.691 56.100 -0.208 0.000 0.952 42 R CB -0.425 29.787 30.300 -0.146 0.000 0.850 42 R HN 0.607 nan 8.270 nan 0.000 0.433 43 E N 0.559 120.687 120.200 -0.119 0.000 2.085 43 E HA -0.195 4.295 4.350 0.234 0.000 0.194 43 E C 1.706 178.293 176.600 -0.022 0.000 0.994 43 E CA 1.281 57.648 56.400 -0.054 0.000 0.801 43 E CB 0.092 29.773 29.700 -0.031 0.000 0.743 43 E HN 0.261 nan 8.360 nan 0.000 0.453 44 K N -1.177 119.217 120.400 -0.010 0.000 2.361 44 K HA 0.095 4.555 4.320 0.234 0.000 0.194 44 K C 0.650 177.319 176.600 0.114 0.000 1.032 44 K CA 0.538 56.889 56.287 0.106 0.000 1.048 44 K CB 1.145 33.831 32.500 0.311 0.000 0.842 44 K HN 0.218 nan 8.250 nan 0.000 0.526 45 G N 2.522 111.320 108.800 -0.003 0.000 2.248 45 G HA2 -0.231 3.869 3.960 0.234 0.000 0.252 45 G HA3 -0.231 3.869 3.960 0.234 0.000 0.252 45 G C -0.255 174.702 174.900 0.094 0.000 1.085 45 G CA 0.186 45.292 45.100 0.010 0.000 0.845 45 G HN 0.320 nan 8.290 nan 0.000 0.494 46 F N -1.872 118.061 119.950 -0.030 0.000 2.620 46 F HA 0.861 5.527 4.527 0.232 0.000 0.320 46 F C -0.136 175.644 175.800 -0.034 0.000 1.069 46 F CA -1.886 56.096 58.000 -0.030 0.000 0.953 46 F CB 1.095 40.074 39.000 -0.034 0.000 1.322 46 F HN 0.092 nan 8.300 nan 0.000 0.479 47 Q N 2.049 121.926 119.800 0.128 0.000 2.278 47 Q HA 0.484 4.964 4.340 0.234 0.000 0.257 47 Q C -1.285 174.800 176.000 0.143 0.000 0.928 47 Q CA -0.926 54.892 55.803 0.025 0.000 0.932 47 Q CB 2.220 30.985 28.738 0.046 0.000 1.221 47 Q HN 0.684 nan 8.270 nan 0.000 0.434 48 L N 2.392 123.618 121.223 0.006 0.000 2.260 48 L HA 0.461 4.941 4.340 0.234 0.000 0.289 48 L C -0.759 176.148 176.870 0.062 0.000 1.057 48 L CA 0.081 54.974 54.840 0.089 0.000 0.811 48 L CB 0.771 42.804 42.059 -0.044 0.000 1.184 48 L HN 0.717 nan 8.230 nan 0.000 0.429 49 A N 5.994 128.875 122.820 0.102 0.000 2.690 49 A HA 0.544 5.004 4.320 0.234 0.000 0.342 49 A C -0.479 177.177 177.584 0.119 0.000 1.410 49 A CA -0.570 51.523 52.037 0.093 0.000 0.958 49 A CB -0.057 18.991 19.000 0.079 0.000 1.153 49 A HN 0.482 nan 8.150 nan 0.000 0.497 50 V N 3.562 123.566 119.914 0.149 0.000 2.529 50 V HA 0.098 4.358 4.120 0.234 0.000 0.292 50 V C 0.247 176.424 176.094 0.138 0.000 1.028 50 V CA 0.615 63.029 62.300 0.190 0.000 1.074 50 V CB 0.380 32.357 31.823 0.258 0.000 0.958 50 V HN 0.659 nan 8.190 nan 0.000 0.481 51 I N 4.477 125.129 120.570 0.137 0.000 2.354 51 I HA 0.762 5.072 4.170 0.234 0.000 0.292 51 I C 0.683 176.863 176.117 0.105 0.000 0.989 51 I CA 0.216 61.580 61.300 0.107 0.000 1.188 51 I CB 1.655 39.716 38.000 0.102 0.000 1.342 51 I HN 0.772 nan 8.210 nan 0.000 0.457 52 G N 6.121 114.968 108.800 0.079 0.000 2.687 52 G HA2 0.729 4.829 3.960 0.234 0.000 0.291 52 G HA3 0.729 4.829 3.960 0.234 0.000 0.291 52 G C -1.388 173.545 174.900 0.054 0.000 1.420 52 G CA -0.585 44.557 45.100 0.069 0.000 0.796 52 G HN 0.404 nan 8.290 nan 0.000 0.485 53 I N 0.698 121.297 120.570 0.048 0.000 2.389 53 I HA 0.381 4.692 4.170 0.234 0.000 0.288 53 I C -0.729 175.403 176.117 0.025 0.000 0.999 53 I CA -0.519 60.804 61.300 0.038 0.000 1.129 53 I CB 1.827 39.852 38.000 0.042 0.000 1.288 53 I HN 0.059 nan 8.210 nan 0.000 0.444 54 L N 7.508 128.741 121.223 0.017 0.000 2.294 54 L HA 0.399 4.879 4.340 0.234 0.000 0.283 54 L C 0.077 176.951 176.870 0.007 0.000 1.015 54 L CA -0.944 53.900 54.840 0.006 0.000 0.831 54 L CB 0.884 42.942 42.059 -0.002 0.000 1.217 54 L HN 0.538 nan 8.230 nan 0.000 0.420 55 K N 3.036 123.440 120.400 0.007 0.000 3.177 55 K HA -0.253 4.207 4.320 0.234 0.000 0.266 55 K C 0.969 177.575 176.600 0.010 0.000 0.937 55 K CA 0.894 57.186 56.287 0.007 0.000 0.702 55 K CB -1.625 30.878 32.500 0.003 0.000 1.365 55 K HN 1.172 nan 8.250 nan 0.000 0.466 56 G N -0.782 108.026 108.800 0.014 0.000 2.199 56 G HA2 -0.377 3.723 3.960 0.234 0.000 0.254 56 G HA3 -0.377 3.723 3.960 0.234 0.000 0.254 56 G C 0.079 174.991 174.900 0.020 0.000 0.982 56 G CA 0.663 45.773 45.100 0.017 0.000 0.632 56 G HN 0.429 nan 8.290 nan 0.000 0.529 57 K N 0.628 121.039 120.400 0.018 0.000 2.211 57 K HA 0.654 5.114 4.320 0.234 0.000 0.275 57 K C 0.239 176.856 176.600 0.029 0.000 1.024 57 K CA -0.865 55.434 56.287 0.020 0.000 0.887 57 K CB 0.416 32.923 32.500 0.012 0.000 1.084 57 K HN 0.179 nan 8.250 nan 0.000 0.463 58 I N 4.499 125.093 120.570 0.039 0.000 2.416 58 I HA 0.088 4.398 4.170 0.234 0.000 0.288 58 I C -0.587 175.556 176.117 0.042 0.000 1.051 58 I CA -0.518 60.812 61.300 0.049 0.000 1.375 58 I CB 1.353 39.393 38.000 0.066 0.000 1.407 58 I HN 0.238 nan 8.210 nan 0.000 0.516 59 V N 6.522 126.461 119.914 0.041 0.000 2.409 59 V HA 0.598 4.858 4.120 0.234 0.000 0.291 59 V C 0.193 176.316 176.094 0.048 0.000 1.020 59 V CA -0.642 61.679 62.300 0.036 0.000 0.848 59 V CB 1.482 33.319 31.823 0.024 0.000 0.990 59 V HN 0.805 nan 8.190 nan 0.000 0.430 60 A N 4.193 127.041 122.820 0.046 0.000 2.256 60 A HA 0.900 5.360 4.320 0.234 0.000 0.317 60 A C 0.560 178.176 177.584 0.053 0.000 1.318 60 A CA 0.319 52.388 52.037 0.054 0.000 0.894 60 A CB 0.272 19.302 19.000 0.049 0.000 1.165 60 A HN 1.950 nan 8.150 nan 0.000 0.525 64 E N 0.491 120.485 120.200 -0.344 0.000 2.085 64 E HA -0.221 4.269 4.350 0.234 0.000 0.194 64 E C 1.225 177.614 176.600 -0.352 0.000 0.994 64 E CA 1.784 57.836 56.400 -0.580 0.000 0.801 64 E CB -0.135 29.429 29.700 -0.227 0.000 0.743 64 E HN 0.571 nan 8.360 nan 0.000 0.453 65 E N 0.723 120.806 120.200 -0.195 0.000 2.106 65 E HA -0.162 4.328 4.350 0.234 0.000 0.192 65 E C 1.931 178.446 176.600 -0.142 0.000 0.984 65 E CA 1.040 57.359 56.400 -0.136 0.000 0.806 65 E CB -0.148 29.504 29.700 -0.080 0.000 0.750 65 E HN 0.449 nan 8.360 nan 0.000 0.458 66 E N 0.311 120.421 120.200 -0.151 0.000 2.077 66 E HA -0.169 4.321 4.350 0.234 0.000 0.193 66 E C 2.043 178.544 176.600 -0.165 0.000 0.989 66 E CA 0.625 56.947 56.400 -0.129 0.000 0.800 66 E CB -0.109 29.530 29.700 -0.101 0.000 0.746 66 E HN 0.034 nan 8.360 nan 0.000 0.452 67 L N 1.671 122.731 121.223 -0.272 0.000 2.017 67 L HA -0.195 4.286 4.340 0.234 0.000 0.208 67 L C 1.892 178.632 176.870 -0.216 0.000 1.073 67 L CA 1.833 56.493 54.840 -0.300 0.000 0.745 67 L CB -0.301 41.414 42.059 -0.574 0.000 0.894 67 L HN 0.068 nan 8.230 nan 0.000 0.432 68 E N 0.032 120.102 120.200 -0.216 0.000 2.085 68 E HA -0.141 4.349 4.350 0.234 0.000 0.194 68 E C 1.243 177.785 176.600 -0.097 0.000 0.994 68 E CA 0.710 57.027 56.400 -0.138 0.000 0.801 68 E CB -0.335 29.290 29.700 -0.125 0.000 0.743 68 E HN 0.627 nan 8.360 nan 0.000 0.453 73 E N 0.415 120.604 120.200 -0.019 0.000 2.299 73 E HA 0.172 4.662 4.350 0.234 0.000 0.193 73 E C 0.243 176.843 176.600 0.001 0.000 0.998 73 E CA 0.736 57.130 56.400 -0.009 0.000 0.851 73 E CB 0.609 30.302 29.700 -0.011 0.000 0.795 73 E HN 0.470 nan 8.360 nan 0.000 0.492 74 G N 0.547 109.346 108.800 -0.002 0.000 2.719 74 G HA2 0.126 4.226 3.960 0.234 0.000 0.686 74 G HA3 0.126 4.226 3.960 0.234 0.000 0.686 74 G C -0.889 174.028 174.900 0.030 0.000 1.201 74 G CA -0.584 44.526 45.100 0.018 0.000 0.768 74 G HN 0.407 nan 8.290 nan 0.000 0.629 75 A N 1.936 124.795 122.820 0.066 0.000 2.488 75 A HA 0.705 5.165 4.320 0.234 0.000 0.295 75 A C -0.379 177.328 177.584 0.205 0.000 1.045 75 A CA -0.419 51.675 52.037 0.096 0.000 0.703 75 A CB 1.360 20.398 19.000 0.063 0.000 1.271 75 A HN 0.811 nan 8.150 nan 0.000 0.400 76 D N 1.413 121.891 120.400 0.131 0.000 2.400 76 D HA 0.119 4.899 4.640 0.234 0.000 0.238 76 D C 0.152 176.522 176.300 0.117 0.000 1.157 76 D CA 0.577 54.632 54.000 0.091 0.000 0.889 76 D CB 0.800 41.619 40.800 0.033 0.000 1.199 76 D HN 0.506 nan 8.370 nan 0.000 0.436 77 K N 0.985 121.350 120.400 -0.059 0.000 2.258 77 K HA 0.344 4.804 4.320 0.234 0.000 0.284 77 K C -0.868 175.710 176.600 -0.036 0.000 1.051 77 K CA -0.597 55.633 56.287 -0.094 0.000 0.923 77 K CB 0.545 32.831 32.500 -0.355 0.000 1.046 77 K HN 0.274 nan 8.250 nan 0.000 0.474 78 V N 1.272 121.191 119.914 0.009 0.000 2.588 78 V HA 0.741 5.001 4.120 0.234 0.000 0.304 78 V C 0.176 176.265 176.094 -0.009 0.000 1.042 78 V CA -0.725 61.571 62.300 -0.006 0.000 0.877 78 V CB 1.345 33.169 31.823 0.003 0.000 0.996 78 V HN 0.822 nan 8.190 nan 0.000 0.425 79 G N 2.550 111.330 108.800 -0.034 0.000 2.583 79 G HA2 0.444 4.544 3.960 0.234 0.000 0.280 79 G HA3 0.444 4.544 3.960 0.234 0.000 0.280 79 G C 0.643 175.487 174.900 -0.093 0.000 1.376 79 G CA 0.247 45.321 45.100 -0.044 0.000 1.043 79 G HN 0.796 nan 8.290 nan 0.000 0.538 80 T N 0.016 114.484 114.554 -0.143 0.000 2.684 80 T HA -0.197 4.293 4.350 0.234 0.000 0.267 80 T C 2.419 176.926 174.700 -0.323 0.000 1.036 80 T CA 1.878 63.785 62.100 -0.322 0.000 1.148 80 T CB -0.208 68.420 68.868 -0.399 0.000 0.863 80 T HN 0.630 nan 8.240 nan 0.000 0.436 81 R N 1.268 121.643 120.500 -0.207 0.000 2.235 81 R HA 0.051 4.531 4.340 0.234 0.000 0.213 81 R C 1.586 177.813 176.300 -0.122 0.000 1.059 81 R CA 1.228 57.230 56.100 -0.164 0.000 0.997 81 R CB -0.183 30.051 30.300 -0.111 0.000 0.884 81 R HN 0.284 nan 8.270 nan 0.000 0.462 82 E N 0.841 120.979 120.200 -0.105 0.000 2.442 82 E HA 0.117 4.607 4.350 0.234 0.000 0.195 82 E C 1.553 178.117 176.600 -0.060 0.000 1.030 82 E CA 0.272 56.630 56.400 -0.070 0.000 0.869 82 E CB 0.060 29.730 29.700 -0.051 0.000 0.857 82 E HN 0.346 nan 8.360 nan 0.000 0.505 83 I N 1.704 122.225 120.570 -0.081 0.000 2.163 83 I HA -0.219 4.091 4.170 0.234 0.000 0.243 83 I C -0.720 175.377 176.117 -0.032 0.000 1.085 83 I CA 1.130 62.403 61.300 -0.045 0.000 1.347 83 I CB -1.364 36.610 38.000 -0.044 0.000 1.044 83 I HN 0.136 nan 8.210 nan 0.000 0.408 84 P HA -0.199 nan 4.420 nan 0.000 0.215 84 P C 1.973 179.248 177.300 -0.042 0.000 1.157 84 P CA 1.689 64.764 63.100 -0.042 0.000 0.868 84 P CB -0.049 31.621 31.700 -0.051 0.000 0.788 85 I N 0.055 120.600 120.570 -0.042 0.000 2.315 85 I HA -0.172 4.139 4.170 0.234 0.000 0.248 85 I C 2.124 178.226 176.117 -0.026 0.000 1.117 85 I CA 1.052 62.329 61.300 -0.037 0.000 1.404 85 I CB -0.142 37.837 38.000 -0.035 0.000 1.071 85 I HN -0.205 nan 8.210 nan 0.000 0.419 86 V N -2.008 117.895 119.914 -0.018 0.000 2.427 86 V HA -0.150 4.110 4.120 0.234 0.000 0.248 86 V C 2.289 178.382 176.094 -0.001 0.000 1.051 86 V CA 1.602 63.899 62.300 -0.005 0.000 1.048 86 V CB -1.218 30.607 31.823 0.004 0.000 0.666 86 V HN 0.253 nan 8.190 nan 0.000 0.456 87 V N 1.323 121.236 119.914 -0.002 0.000 2.255 87 V HA -0.220 4.040 4.120 0.234 0.000 0.247 87 V C 3.175 179.266 176.094 -0.005 0.000 1.051 87 V CA 2.548 64.850 62.300 0.004 0.000 1.018 87 V CB -1.393 30.434 31.823 0.008 0.000 0.641 87 V HN 0.665 nan 8.190 nan 0.000 0.445 88 A N -0.723 122.079 122.820 -0.030 0.000 1.940 88 A HA -0.251 4.209 4.320 0.234 0.000 0.219 88 A C 2.081 179.651 177.584 -0.023 0.000 1.176 88 A CA 1.970 53.978 52.037 -0.049 0.000 0.631 88 A CB -0.440 18.511 19.000 -0.081 0.000 0.814 88 A HN 0.663 nan 8.150 nan 0.000 0.446 89 E N -1.571 118.620 120.200 -0.015 0.000 2.489 89 E HA 0.259 4.749 4.350 0.234 0.000 0.193 89 E C 0.902 177.503 176.600 0.002 0.000 1.057 89 E CA 0.202 56.598 56.400 -0.007 0.000 0.866 89 E CB -0.079 29.615 29.700 -0.009 0.000 0.916 89 E HN 0.734 nan 8.360 nan 0.000 0.500 90 G N 2.583 111.387 108.800 0.006 0.000 2.246 90 G HA2 -0.309 3.791 3.960 0.234 0.000 0.273 90 G HA3 -0.309 3.791 3.960 0.234 0.000 0.273 90 G C -0.093 174.812 174.900 0.009 0.000 1.055 90 G CA 0.422 45.528 45.100 0.010 0.000 0.851 90 G HN 0.123 nan 8.290 nan 0.000 0.500 91 K N -0.279 120.126 120.400 0.009 0.000 2.095 91 K HA 0.379 4.839 4.320 0.234 0.000 0.252 91 K C 0.274 176.884 176.600 0.016 0.000 0.977 91 K CA -1.019 55.275 56.287 0.012 0.000 0.900 91 K CB 0.556 33.063 32.500 0.012 0.000 1.060 91 K HN 0.126 nan 8.250 nan 0.000 0.449 92 N N 0.658 119.369 118.700 0.018 0.000 2.518 92 N HA 0.310 5.190 4.740 0.234 0.000 0.266 92 N C -1.006 174.527 175.510 0.039 0.000 1.196 92 N CA 0.035 53.099 53.050 0.023 0.000 0.947 92 N CB 1.305 39.802 38.487 0.018 0.000 1.098 92 N HN 0.624 nan 8.380 nan 0.000 0.450 93 A N 0.212 123.061 122.820 0.048 0.000 2.547 93 A HA 0.755 5.216 4.320 0.234 0.000 0.297 93 A C -1.214 176.425 177.584 0.091 0.000 1.056 93 A CA -0.777 51.304 52.037 0.073 0.000 0.688 93 A CB 1.164 20.196 19.000 0.054 0.000 1.282 93 A HN 0.623 nan 8.150 nan 0.000 0.400 94 A N 1.613 124.521 122.820 0.146 0.000 2.260 94 A HA 0.718 5.178 4.320 0.234 0.000 0.314 94 A C 0.480 178.154 177.584 0.151 0.000 1.257 94 A CA 0.167 52.302 52.037 0.164 0.000 0.871 94 A CB -0.031 19.106 19.000 0.229 0.000 1.166 94 A HN 1.687 nan 8.150 nan 0.000 0.522 95 T N 0.761 115.389 114.554 0.123 0.000 2.897 95 T HA 0.535 5.025 4.350 0.234 0.000 0.294 95 T C 0.675 175.430 174.700 0.092 0.000 1.004 95 T CA 0.133 62.291 62.100 0.096 0.000 1.106 95 T CB 0.762 69.687 68.868 0.096 0.000 0.949 95 T HN 0.907 nan 8.240 nan 0.000 0.520 96 T N -0.130 114.461 114.554 0.061 0.000 2.814 96 T HA 0.304 4.794 4.350 0.234 0.000 0.284 96 T C 1.638 176.364 174.700 0.042 0.000 0.998 96 T CA -0.656 61.469 62.100 0.042 0.000 0.935 96 T CB 0.337 69.216 68.868 0.018 0.000 1.167 96 T HN 0.317 nan 8.240 nan 0.000 0.545 97 V N 1.532 121.460 119.914 0.024 0.000 2.282 97 V HA -0.227 4.033 4.120 0.234 0.000 0.249 97 V C 3.210 179.330 176.094 0.043 0.000 1.057 97 V CA 2.673 64.989 62.300 0.026 0.000 1.032 97 V CB -1.512 30.312 31.823 0.002 0.000 0.645 97 V HN 1.113 nan 8.190 nan 0.000 0.447 98 S N 1.270 116.990 115.700 0.033 0.000 2.353 98 S HA -0.238 4.372 4.470 0.234 0.000 0.222 98 S C 2.105 176.752 174.600 0.077 0.000 1.035 98 S CA 1.664 59.890 58.200 0.044 0.000 1.025 98 S CB -0.780 62.425 63.200 0.008 0.000 0.902 98 S HN 0.627 nan 8.310 nan 0.000 0.440 99 A N 1.471 124.324 122.820 0.055 0.000 1.969 99 A HA 0.026 4.486 4.320 0.234 0.000 0.218 99 A C 2.410 180.090 177.584 0.161 0.000 1.169 99 A CA 1.891 53.982 52.037 0.090 0.000 0.635 99 A CB -1.510 17.519 19.000 0.048 0.000 0.810 99 A HN 0.595 nan 8.150 nan 0.000 0.445 100 T N 0.284 114.908 114.554 0.117 0.000 2.777 100 T HA -0.055 4.435 4.350 0.234 0.000 0.266 100 T C 1.791 176.557 174.700 0.109 0.000 1.040 100 T CA 1.458 63.624 62.100 0.110 0.000 1.141 100 T CB -0.346 68.574 68.868 0.086 0.000 0.868 100 T HN 0.424 nan 8.240 nan 0.000 0.444 101 I N 0.231 120.866 120.570 0.108 0.000 2.252 101 I HA -0.097 4.214 4.170 0.234 0.000 0.245 101 I C 2.117 178.313 176.117 0.131 0.000 1.102 101 I CA 1.170 62.528 61.300 0.096 0.000 1.385 101 I CB -0.361 37.689 38.000 0.084 0.000 1.064 101 I HN 0.149 nan 8.210 nan 0.000 0.414 102 F N 1.694 121.659 119.950 0.025 0.000 2.069 102 F HA -0.260 4.268 4.527 0.001 0.000 0.298 102 F C 2.214 178.033 175.800 0.032 0.000 1.113 102 F CA 1.850 59.866 58.000 0.027 0.000 1.214 102 F CB -0.219 38.796 39.000 0.024 0.000 0.978 102 F HN -0.119 nan 8.300 nan 0.000 0.474 103 L N -0.864 120.470 121.223 0.185 0.000 2.072 103 L HA -0.193 4.287 4.340 0.234 0.000 0.205 103 L C 2.542 179.414 176.870 0.005 0.000 1.079 103 L CA 1.260 56.148 54.840 0.079 0.000 0.752 103 L CB -0.974 41.178 42.059 0.155 0.000 0.906 103 L HN 0.045 nan 8.230 nan 0.000 0.436 104 S N -0.150 115.568 115.700 0.030 0.000 2.374 104 S HA -0.269 4.341 4.470 0.234 0.000 0.227 104 S C 2.058 176.646 174.600 -0.020 0.000 1.037 104 S CA 1.633 59.841 58.200 0.014 0.000 1.024 104 S CB -0.332 62.883 63.200 0.026 0.000 0.861 104 S HN 0.274 nan 8.310 nan 0.000 0.456 105 R N 1.449 121.919 120.500 -0.051 0.000 2.152 105 R HA 0.076 4.556 4.340 0.234 0.000 0.232 105 R C 1.874 178.110 176.300 -0.107 0.000 1.117 105 R CA 1.309 57.364 56.100 -0.074 0.000 0.981 105 R CB -0.194 30.043 30.300 -0.106 0.000 0.870 105 R HN 0.286 nan 8.270 nan 0.000 0.451 106 R N -0.221 120.192 120.500 -0.145 0.000 2.297 106 R HA 0.187 4.667 4.340 0.234 0.000 0.197 106 R C 1.092 177.355 176.300 -0.062 0.000 0.943 106 R CA 0.959 56.986 56.100 -0.122 0.000 1.038 106 R CB 0.172 30.376 30.300 -0.160 0.000 0.957 106 R HN 0.416 nan 8.270 nan 0.000 0.484 107 I N -4.876 115.670 120.570 -0.040 0.000 3.947 107 I HA 0.490 4.800 4.170 0.234 0.000 0.327 107 I C 0.485 176.594 176.117 -0.014 0.000 1.519 107 I CA -0.103 61.184 61.300 -0.022 0.000 1.122 107 I CB 1.144 39.143 38.000 -0.001 0.000 1.146 107 I HN 0.106 nan 8.210 nan 0.000 0.442 108 G N 2.295 111.086 108.800 -0.016 0.000 2.132 108 G HA2 -0.217 3.883 3.960 0.234 0.000 0.234 108 G HA3 -0.217 3.883 3.960 0.234 0.000 0.234 108 G C -0.086 174.819 174.900 0.010 0.000 0.989 108 G CA 0.076 45.174 45.100 -0.003 0.000 0.676 108 G HN 0.477 nan 8.290 nan 0.000 0.522 109 I N 0.458 121.034 120.570 0.010 0.000 2.315 109 I HA 0.322 4.633 4.170 0.234 0.000 0.291 109 I C 1.180 177.303 176.117 0.010 0.000 1.006 109 I CA -0.453 60.855 61.300 0.012 0.000 1.265 109 I CB 1.314 39.325 38.000 0.017 0.000 1.387 109 I HN 0.165 nan 8.210 nan 0.000 0.475 110 E N 3.939 124.139 120.200 0.001 0.000 2.340 110 E HA 0.126 4.617 4.350 0.234 0.000 0.198 110 E C -0.330 176.204 176.600 -0.110 0.000 0.961 110 E CA 0.339 56.734 56.400 -0.009 0.000 0.905 110 E CB 0.963 30.692 29.700 0.048 0.000 0.884 110 E HN 0.345 nan 8.360 nan 0.000 0.491 111 V N 2.196 122.041 119.914 -0.114 0.000 2.417 111 V HA 0.290 4.550 4.120 0.234 0.000 0.291 111 V C -0.218 175.816 176.094 -0.100 0.000 1.024 111 V CA -0.642 61.564 62.300 -0.157 0.000 0.861 111 V CB 1.757 33.465 31.823 -0.192 0.000 0.985 111 V HN -0.141 nan 8.190 nan 0.000 0.436 112 V N 5.015 124.874 119.914 -0.092 0.000 2.823 112 V HA 0.625 4.885 4.120 0.234 0.000 0.312 112 V C -0.503 175.555 176.094 -0.061 0.000 1.072 112 V CA -0.750 61.522 62.300 -0.047 0.000 0.937 112 V CB 2.360 34.173 31.823 -0.017 0.000 1.013 112 V HN 0.602 nan 8.190 nan 0.000 0.430 113 V N 3.078 122.970 119.914 -0.036 0.000 2.680 113 V HA 0.877 5.137 4.120 0.234 0.000 0.309 113 V C -0.302 175.780 176.094 -0.019 0.000 1.052 113 V CA 0.290 62.564 62.300 -0.044 0.000 0.908 113 V CB 2.279 34.073 31.823 -0.049 0.000 1.001 113 V HN 1.092 nan 8.190 nan 0.000 0.431 114 T N 2.886 117.422 114.554 -0.030 0.000 2.778 114 T HA 0.605 5.095 4.350 0.234 0.000 0.293 114 T C 0.756 175.448 174.700 -0.013 0.000 1.144 114 T CA 0.346 62.431 62.100 -0.025 0.000 1.010 114 T CB 1.476 70.327 68.868 -0.028 0.000 1.325 114 T HN 0.882 nan 8.240 nan 0.000 0.515 115 G N -0.022 108.789 108.800 0.019 0.000 2.518 115 G HA2 0.511 4.611 3.960 0.234 0.000 0.213 115 G HA3 0.511 4.611 3.960 0.234 0.000 0.213 115 G C 0.593 175.595 174.900 0.169 0.000 1.226 115 G CA 0.551 45.733 45.100 0.137 0.000 0.822 115 G HN 1.066 nan 8.290 nan 0.000 0.546 116 G N -0.695 108.097 108.800 -0.015 0.000 2.706 116 G HA2 0.516 4.616 3.960 0.234 0.000 0.297 116 G HA3 0.516 4.616 3.960 0.234 0.000 0.297 116 G C -0.397 174.342 174.900 -0.267 0.000 1.403 116 G CA 0.249 45.210 45.100 -0.231 0.000 0.954 116 G HN 0.540 nan 8.290 nan 0.000 0.500 117 T N -0.656 113.789 114.554 -0.183 0.000 2.849 117 T HA 0.640 5.130 4.350 0.234 0.000 0.284 117 T C 1.146 175.743 174.700 -0.173 0.000 1.004 117 T CA 0.237 62.258 62.100 -0.133 0.000 1.021 117 T CB 1.392 70.225 68.868 -0.059 0.000 1.013 117 T HN 0.951 nan 8.240 nan 0.000 0.527 118 G N -0.861 107.866 108.800 -0.123 0.000 2.611 118 G HA2 0.585 4.686 3.960 0.234 0.000 0.273 118 G HA3 0.585 4.686 3.960 0.234 0.000 0.273 118 G C 0.242 175.074 174.900 -0.114 0.000 1.305 118 G CA -0.338 44.686 45.100 -0.126 0.000 1.010 118 G HN 1.268 nan 8.290 nan 0.000 0.509 119 G N -2.578 106.131 108.800 -0.152 0.000 2.474 119 G HA2 0.421 4.521 3.960 0.234 0.000 0.234 119 G HA3 0.421 4.521 3.960 0.234 0.000 0.234 119 G C -1.480 173.347 174.900 -0.121 0.000 1.204 119 G CA -0.097 44.938 45.100 -0.109 0.000 0.939 119 G HN 0.969 nan 8.290 nan 0.000 0.491 120 V N 2.501 122.364 119.914 -0.085 0.000 2.432 120 V HA 0.341 4.601 4.120 0.234 0.000 0.271 120 V C 0.135 176.186 176.094 -0.073 0.000 1.046 120 V CA -0.542 61.742 62.300 -0.027 0.000 0.945 120 V CB 0.516 32.341 31.823 0.004 0.000 0.992 120 V HN 0.535 nan 8.190 nan 0.000 0.471 121 H N 5.037 124.115 119.070 0.013 0.000 2.547 121 H HA 0.251 4.946 4.556 0.232 0.000 0.362 121 H C -2.213 173.131 175.328 0.027 0.000 1.181 121 H CA -1.789 54.272 56.048 0.021 0.000 1.376 121 H CB 1.143 30.914 29.762 0.016 0.000 1.488 121 H HN 0.390 nan 8.280 nan 0.000 0.583 122 P HA -0.070 nan 4.420 nan 0.000 0.263 122 P C 0.952 178.307 177.300 0.091 0.000 1.175 122 P CA 1.426 64.588 63.100 0.104 0.000 0.761 122 P CB 0.330 32.090 31.700 0.101 0.000 0.794 123 G N 3.035 111.873 108.800 0.064 0.000 2.279 123 G HA2 -0.321 3.779 3.960 0.234 0.000 0.223 123 G HA3 -0.321 3.779 3.960 0.234 0.000 0.223 123 G C 0.620 175.546 174.900 0.043 0.000 1.015 123 G CA 0.130 45.258 45.100 0.046 0.000 0.621 123 G HN 0.550 nan 8.290 nan 0.000 0.506 124 R N -1.520 119.014 120.500 0.057 0.000 3.989 124 R HA -0.286 4.194 4.340 0.234 0.000 0.377 124 R C 1.762 178.085 176.300 0.038 0.000 1.158 124 R CA 1.694 57.822 56.100 0.047 0.000 1.035 124 R CB -2.636 27.684 30.300 0.033 0.000 1.557 124 R HN 1.468 nan 8.270 nan 0.000 0.551 125 V N -3.210 116.726 119.914 0.036 0.000 2.795 125 V HA 0.141 4.401 4.120 0.234 0.000 0.243 125 V C 0.845 176.954 176.094 0.025 0.000 1.069 125 V CA 0.950 63.263 62.300 0.022 0.000 1.089 125 V CB 0.159 31.986 31.823 0.007 0.000 0.756 125 V HN 0.118 nan 8.190 nan 0.000 0.471 126 D N 1.450 121.873 120.400 0.038 0.000 2.336 126 D HA 0.413 5.193 4.640 0.234 0.000 0.249 126 D C -0.745 175.652 176.300 0.161 0.000 1.213 126 D CA 0.297 54.318 54.000 0.034 0.000 0.870 126 D CB 1.240 41.985 40.800 -0.091 0.000 1.076 126 D HN 0.218 nan 8.370 nan 0.000 0.483 127 V N 3.024 123.008 119.914 0.117 0.000 2.623 127 V HA 0.222 4.482 4.120 0.234 0.000 0.304 127 V C 0.326 176.472 176.094 0.088 0.000 1.054 127 V CA -1.085 61.283 62.300 0.113 0.000 0.882 127 V CB 1.740 33.593 31.823 0.051 0.000 1.002 127 V HN 0.574 nan 8.190 nan 0.000 0.424 128 S N 2.701 118.456 115.700 0.091 0.000 2.549 128 S HA 0.049 4.659 4.470 0.234 0.000 0.286 128 S C 1.231 175.843 174.600 0.020 0.000 1.314 128 S CA 0.031 58.265 58.200 0.057 0.000 1.062 128 S CB 0.776 63.995 63.200 0.031 0.000 0.865 128 S HN 0.801 nan 8.310 nan 0.000 0.498 129 Q N 2.377 122.182 119.800 0.008 0.000 2.308 129 Q HA -0.184 4.297 4.340 0.234 0.000 0.209 129 Q C 1.046 177.046 176.000 0.001 0.000 0.985 129 Q CA 1.774 57.573 55.803 -0.006 0.000 0.881 129 Q CB -0.117 28.606 28.738 -0.025 0.000 0.917 129 Q HN 0.708 nan 8.270 nan 0.000 0.443 130 D N 0.529 120.931 120.400 0.003 0.000 2.133 130 D HA -0.176 4.604 4.640 0.234 0.000 0.195 130 D C 1.796 178.101 176.300 0.008 0.000 0.997 130 D CA 1.049 55.051 54.000 0.005 0.000 0.840 130 D CB -0.201 40.594 40.800 -0.008 0.000 0.947 130 D HN 0.262 nan 8.370 nan 0.000 0.452 131 L N 0.308 121.533 121.223 0.003 0.000 2.027 131 L HA -0.136 4.344 4.340 0.234 0.000 0.206 131 L C 2.475 179.348 176.870 0.006 0.000 1.074 131 L CA 1.244 56.084 54.840 0.001 0.000 0.745 131 L CB -0.877 41.179 42.059 -0.005 0.000 0.898 131 L HN 0.039 nan 8.230 nan 0.000 0.433 132 T N -1.055 113.503 114.554 0.008 0.000 2.684 132 T HA -0.181 4.310 4.350 0.234 0.000 0.267 132 T C 0.968 175.685 174.700 0.028 0.000 1.036 132 T CA 0.967 63.075 62.100 0.012 0.000 1.148 132 T CB -0.159 68.712 68.868 0.005 0.000 0.863 132 T HN 0.197 nan 8.240 nan 0.000 0.436 136 S N 0.466 116.191 115.700 0.043 0.000 2.554 136 S HA 0.468 5.078 4.470 0.234 0.000 0.227 136 S C 0.108 174.742 174.600 0.057 0.000 1.050 136 S CA -0.136 58.096 58.200 0.053 0.000 0.927 136 S CB 0.982 64.229 63.200 0.078 0.000 0.859 136 S HN 0.313 nan 8.310 nan 0.000 0.494 137 S N 1.265 117.002 115.700 0.061 0.000 2.538 137 S HA 0.499 5.109 4.470 0.234 0.000 0.288 137 S C -0.654 173.981 174.600 0.058 0.000 1.108 137 S CA -0.710 57.524 58.200 0.057 0.000 0.971 137 S CB 2.329 65.577 63.200 0.079 0.000 1.041 137 S HN 0.278 nan 8.310 nan 0.000 0.483 138 R N 1.655 122.190 120.500 0.059 0.000 2.312 138 R HA 0.754 5.234 4.340 0.234 0.000 0.311 138 R C -0.625 175.759 176.300 0.140 0.000 1.004 138 R CA -0.095 56.067 56.100 0.104 0.000 0.902 138 R CB 0.607 30.962 30.300 0.091 0.000 1.073 138 R HN 0.789 nan 8.270 nan 0.000 0.457 139 A N 2.946 125.863 122.820 0.162 0.000 2.566 139 A HA 0.409 4.869 4.320 0.234 0.000 0.290 139 A C -1.684 175.865 177.584 -0.057 0.000 1.071 139 A CA -0.693 51.381 52.037 0.062 0.000 0.658 139 A CB 1.562 20.571 19.000 0.015 0.000 1.285 139 A HN 0.418 nan 8.150 nan 0.000 0.427 140 V N 1.211 120.960 119.914 -0.274 0.000 2.347 140 V HA 0.514 4.775 4.120 0.234 0.000 0.280 140 V C -0.656 175.338 176.094 -0.168 0.000 1.021 140 V CA -0.274 61.849 62.300 -0.295 0.000 0.847 140 V CB 0.883 32.411 31.823 -0.491 0.000 0.990 140 V HN 0.762 nan 8.190 nan 0.000 0.444 141 L N 7.117 128.279 121.223 -0.101 0.000 2.287 141 L HA 0.613 5.093 4.340 0.234 0.000 0.287 141 L C -0.288 176.534 176.870 -0.081 0.000 1.022 141 L CA 0.076 54.871 54.840 -0.074 0.000 0.814 141 L CB 1.700 43.737 42.059 -0.036 0.000 1.217 141 L HN 0.418 nan 8.230 nan 0.000 0.420 142 V N 5.005 124.859 119.914 -0.100 0.000 2.432 142 V HA 0.733 4.994 4.120 0.234 0.000 0.275 142 V C 0.233 176.281 176.094 -0.077 0.000 1.043 142 V CA 0.210 62.447 62.300 -0.106 0.000 0.925 142 V CB 0.847 32.580 31.823 -0.151 0.000 0.985 142 V HN 0.980 nan 8.190 nan 0.000 0.466 143 S N 2.944 118.604 115.700 -0.067 0.000 2.625 143 S HA 0.439 5.049 4.470 0.234 0.000 0.271 143 S C -0.297 174.265 174.600 -0.063 0.000 1.161 143 S CA -0.646 57.522 58.200 -0.054 0.000 0.820 143 S CB 2.040 65.209 63.200 -0.051 0.000 1.137 143 S HN 0.402 nan 8.310 nan 0.000 0.470 144 S N 1.395 117.070 115.700 -0.041 0.000 2.577 144 S HA 0.622 5.232 4.470 0.234 0.000 0.239 144 S C 1.024 175.543 174.600 -0.135 0.000 1.236 144 S CA 0.073 58.236 58.200 -0.061 0.000 1.233 144 S CB -0.691 62.502 63.200 -0.011 0.000 0.908 144 S HN 1.655 nan 8.310 nan 0.000 0.493 145 G N 2.467 111.131 108.800 -0.225 0.000 2.509 145 G HA2 -0.258 3.842 3.960 0.234 0.000 0.259 145 G HA3 -0.258 3.842 3.960 0.234 0.000 0.259 145 G C -0.210 174.572 174.900 -0.196 0.000 1.169 145 G CA -0.059 44.794 45.100 -0.411 0.000 0.953 145 G HN 0.799 nan 8.290 nan 0.000 0.563 146 I N -1.636 118.835 120.570 -0.165 0.000 2.648 146 I HA 0.754 5.064 4.170 0.234 0.000 0.304 146 I C 0.366 176.335 176.117 -0.248 0.000 1.009 146 I CA -1.282 59.949 61.300 -0.116 0.000 1.114 146 I CB 1.694 39.726 38.000 0.054 0.000 1.293 146 I HN 0.529 nan 8.210 nan 0.000 0.449 147 K N 2.726 122.861 120.400 -0.442 0.000 2.469 147 K HA 0.085 4.545 4.320 0.234 0.000 0.274 147 K C 0.986 177.416 176.600 -0.283 0.000 0.983 147 K CA 0.001 55.864 56.287 -0.706 0.000 0.974 147 K CB 0.691 32.733 32.500 -0.763 0.000 0.913 147 K HN 0.688 nan 8.250 nan 0.000 0.493 148 S N 1.794 117.413 115.700 -0.135 0.000 2.474 148 S HA -0.113 4.497 4.470 0.234 0.000 0.235 148 S C 1.677 176.393 174.600 0.193 0.000 0.997 148 S CA 0.889 59.168 58.200 0.132 0.000 0.949 148 S CB -0.388 63.031 63.200 0.366 0.000 0.766 148 S HN 0.671 nan 8.310 nan 0.000 0.517 149 I N -1.381 119.241 120.570 0.086 0.000 3.564 149 I HA 0.252 4.562 4.170 0.234 0.000 0.294 149 I C 0.177 176.332 176.117 0.063 0.000 1.289 149 I CA 0.115 61.483 61.300 0.113 0.000 1.325 149 I CB -0.202 37.868 38.000 0.117 0.000 1.039 149 I HN 0.050 nan 8.210 nan 0.000 0.474 150 L N 1.053 122.270 121.223 -0.010 0.000 2.431 150 L HA 0.318 4.799 4.340 0.234 0.000 0.260 150 L C 0.204 177.083 176.870 0.015 0.000 1.098 150 L CA -0.631 54.160 54.840 -0.081 0.000 0.800 150 L CB 0.541 42.504 42.059 -0.160 0.000 1.210 150 L HN 0.044 nan 8.230 nan 0.000 0.465 151 D N 0.660 121.065 120.400 0.007 0.000 2.359 151 D HA 0.060 4.840 4.640 0.234 0.000 0.250 151 D C 0.779 177.100 176.300 0.035 0.000 1.264 151 D CA -0.020 54.004 54.000 0.040 0.000 0.911 151 D CB 1.308 42.132 40.800 0.041 0.000 1.056 151 D HN 0.212 nan 8.370 nan 0.000 0.499 152 V N 4.321 124.266 119.914 0.051 0.000 2.307 152 V HA -0.202 4.058 4.120 0.234 0.000 0.245 152 V C 2.394 178.514 176.094 0.043 0.000 1.045 152 V CA 1.865 64.192 62.300 0.045 0.000 1.024 152 V CB -0.544 31.289 31.823 0.017 0.000 0.651 152 V HN 0.647 nan 8.190 nan 0.000 0.449 153 E N 0.471 120.690 120.200 0.033 0.000 2.058 153 E HA -0.258 4.232 4.350 0.234 0.000 0.194 153 E C 2.215 178.851 176.600 0.060 0.000 0.997 153 E CA 1.614 58.038 56.400 0.040 0.000 0.801 153 E CB -0.252 29.465 29.700 0.029 0.000 0.746 153 E HN 0.541 nan 8.360 nan 0.000 0.450 154 A N 0.245 123.090 122.820 0.041 0.000 1.902 154 A HA -0.150 4.310 4.320 0.234 0.000 0.217 154 A C 2.386 179.981 177.584 0.018 0.000 1.181 154 A CA 2.007 54.060 52.037 0.028 0.000 0.623 154 A CB -0.893 18.121 19.000 0.024 0.000 0.818 154 A HN 0.369 nan 8.150 nan 0.000 0.443 155 T N -0.918 113.651 114.554 0.025 0.000 2.737 155 T HA -0.113 4.377 4.350 0.234 0.000 0.265 155 T C 1.636 176.333 174.700 -0.005 0.000 1.038 155 T CA 1.511 63.619 62.100 0.013 0.000 1.144 155 T CB -0.393 68.493 68.868 0.029 0.000 0.866 155 T HN 0.448 nan 8.240 nan 0.000 0.434 156 F N 2.145 121.989 119.950 -0.177 0.000 2.134 156 F HA 0.001 4.669 4.527 0.234 0.000 0.299 156 F C 1.356 177.028 175.800 -0.212 0.000 1.097 156 F CA 0.841 58.647 58.000 -0.324 0.000 1.264 156 F CB -0.126 38.600 39.000 -0.456 0.000 1.001 156 F HN -0.009 nan 8.300 nan 0.000 0.479 160 E N 0.883 120.909 120.200 -0.291 0.000 2.031 160 E HA -0.192 4.298 4.350 0.234 0.000 0.193 160 E C 1.546 178.069 176.600 -0.129 0.000 0.994 160 E CA 2.302 58.567 56.400 -0.225 0.000 0.800 160 E CB 0.127 29.676 29.700 -0.251 0.000 0.752 160 E HN 0.390 nan 8.360 nan 0.000 0.447 161 T N 1.568 116.056 114.554 -0.111 0.000 2.665 161 T HA -0.175 4.315 4.350 0.234 0.000 0.268 161 T C 1.731 176.399 174.700 -0.054 0.000 1.035 161 T CA 1.379 63.437 62.100 -0.069 0.000 1.151 161 T CB -0.199 68.635 68.868 -0.056 0.000 0.862 161 T HN 0.195 nan 8.240 nan 0.000 0.438 162 L N 0.533 121.722 121.223 -0.057 0.000 2.610 162 L HA 0.112 4.592 4.340 0.234 0.000 0.232 162 L C 0.519 177.369 176.870 -0.035 0.000 1.149 162 L CA 0.464 55.281 54.840 -0.038 0.000 0.872 162 L CB -0.524 41.515 42.059 -0.034 0.000 0.992 162 L HN 0.396 nan 8.230 nan 0.000 0.447 163 E N -0.215 119.957 120.200 -0.048 0.000 2.553 163 E HA -0.208 4.282 4.350 0.234 0.000 0.264 163 E C -0.159 176.422 176.600 -0.031 0.000 1.068 163 E CA 0.134 56.511 56.400 -0.039 0.000 0.774 163 E CB -1.749 27.936 29.700 -0.024 0.000 1.349 163 E HN 0.422 nan 8.360 nan 0.000 0.404 164 I N 2.298 122.842 120.570 -0.044 0.000 2.291 164 I HA 0.196 4.506 4.170 0.234 0.000 0.292 164 I C -1.685 174.416 176.117 -0.028 0.000 1.064 164 I CA -1.924 59.361 61.300 -0.026 0.000 1.269 164 I CB 0.313 38.297 38.000 -0.025 0.000 1.418 164 I HN -0.140 nan 8.210 nan 0.000 0.485 165 P HA 0.250 nan 4.420 nan 0.000 0.271 165 P C -0.996 176.322 177.300 0.030 0.000 1.216 165 P CA -0.065 63.039 63.100 0.008 0.000 0.776 165 P CB 0.907 32.624 31.700 0.027 0.000 0.881 166 L N 2.657 123.903 121.223 0.040 0.000 2.386 166 L HA 0.713 5.193 4.340 0.234 0.000 0.271 166 L C 0.018 176.948 176.870 0.100 0.000 0.993 166 L CA -1.236 53.658 54.840 0.091 0.000 0.819 166 L CB 2.240 44.381 42.059 0.137 0.000 1.294 166 L HN 0.192 nan 8.230 nan 0.000 0.414 167 V N -1.357 118.625 119.914 0.112 0.000 2.760 167 V HA 0.846 5.106 4.120 0.234 0.000 0.309 167 V C 0.005 176.175 176.094 0.126 0.000 1.077 167 V CA -0.550 61.816 62.300 0.110 0.000 0.910 167 V CB 1.545 33.424 31.823 0.094 0.000 1.008 167 V HN 0.781 nan 8.190 nan 0.000 0.424 168 G N 2.743 111.613 108.800 0.118 0.000 2.339 168 G HA2 0.494 4.594 3.960 0.234 0.000 0.287 168 G HA3 0.494 4.594 3.960 0.234 0.000 0.287 168 G C -0.865 174.104 174.900 0.115 0.000 1.163 168 G CA -0.418 44.749 45.100 0.112 0.000 0.872 168 G HN 0.872 nan 8.290 nan 0.000 0.464 169 F N 3.833 123.785 119.950 0.004 0.000 2.439 169 F HA 0.305 4.973 4.527 0.235 0.000 0.356 169 F C 1.481 177.280 175.800 -0.000 0.000 1.161 169 F CA -0.625 57.373 58.000 -0.003 0.000 1.151 169 F CB 0.008 38.998 39.000 -0.016 0.000 1.222 169 F HN 0.702 nan 8.300 nan 0.000 0.558 170 R N 1.996 122.261 120.500 -0.391 0.000 3.651 170 R HA -0.213 4.267 4.340 0.234 0.000 0.292 170 R C -0.260 175.980 176.300 -0.101 0.000 1.161 170 R CA 0.954 56.881 56.100 -0.288 0.000 0.787 170 R CB -2.175 27.905 30.300 -0.365 0.000 1.249 170 R HN 0.616 nan 8.270 nan 0.000 0.476 171 T N -1.901 112.627 114.554 -0.044 0.000 2.942 171 T HA 0.379 4.869 4.350 0.234 0.000 0.327 171 T C -0.361 174.352 174.700 0.021 0.000 1.360 171 T CA -0.736 61.363 62.100 -0.002 0.000 1.055 171 T CB 1.553 70.433 68.868 0.020 0.000 1.261 171 T HN 0.230 nan 8.240 nan 0.000 0.485 172 N N 1.421 120.138 118.700 0.028 0.000 2.230 172 N HA 0.216 5.096 4.740 0.234 0.000 0.202 172 N C -0.557 174.996 175.510 0.071 0.000 1.119 172 N CA -0.149 52.931 53.050 0.050 0.000 0.851 172 N CB 0.619 39.126 38.487 0.034 0.000 0.990 172 N HN 0.500 nan 8.380 nan 0.000 0.497 173 E N 0.680 120.919 120.200 0.066 0.000 2.133 173 E HA 0.166 4.656 4.350 0.234 0.000 0.274 173 E C -1.173 175.493 176.600 0.111 0.000 0.930 173 E CA -0.738 55.704 56.400 0.071 0.000 0.770 173 E CB 0.413 30.134 29.700 0.035 0.000 1.104 173 E HN 0.044 nan 8.360 nan 0.000 0.403 174 F N 7.882 127.821 119.950 -0.020 0.000 2.557 174 F HA 0.237 4.903 4.527 0.232 0.000 0.384 174 F C -1.974 173.813 175.800 -0.021 0.000 1.057 174 F CA -1.806 56.198 58.000 0.006 0.000 1.169 174 F CB 0.495 39.476 39.000 -0.032 0.000 1.070 174 F HN 0.373 nan 8.300 nan 0.000 0.554 175 P HA 0.157 nan 4.420 nan 0.000 0.276 175 P C -0.794 176.250 177.300 -0.427 0.000 1.244 175 P CA -0.227 62.679 63.100 -0.323 0.000 0.801 175 P CB 1.515 33.078 31.700 -0.229 0.000 1.006 176 L N 2.650 123.755 121.223 -0.196 0.000 2.732 176 L HA 0.240 4.720 4.340 0.234 0.000 0.246 176 L C 0.677 177.545 176.870 -0.002 0.000 1.407 176 L CA -0.422 54.333 54.840 -0.141 0.000 0.861 176 L CB -0.381 41.557 42.059 -0.201 0.000 1.161 176 L HN 0.329 nan 8.230 nan 0.000 0.510 177 F N 0.883 120.684 119.950 -0.249 0.000 2.506 177 F HA -0.506 4.163 4.527 0.236 0.000 0.734 177 F C 1.173 176.850 175.800 -0.205 0.000 0.569 177 F CA 2.106 59.920 58.000 -0.311 0.000 0.857 177 F CB -1.129 37.580 39.000 -0.484 0.000 1.564 177 F HN 0.122 nan 8.300 nan 0.000 0.273 178 F N 1.256 121.101 119.950 -0.174 0.000 2.250 178 F HA 0.062 4.730 4.527 0.235 0.000 0.301 178 F C 1.580 177.354 175.800 -0.044 0.000 1.077 178 F CA 1.448 59.341 58.000 -0.178 0.000 1.348 178 F CB -1.019 37.945 39.000 -0.060 0.000 1.040 178 F HN 0.049 nan 8.300 nan 0.000 0.509 179 S N -0.606 115.187 115.700 0.156 0.000 2.472 179 S HA 0.410 5.020 4.470 0.234 0.000 0.303 179 S C 0.913 175.538 174.600 0.041 0.000 1.099 179 S CA -0.821 57.451 58.200 0.121 0.000 1.077 179 S CB 2.248 65.552 63.200 0.174 0.000 1.031 179 S HN 0.090 nan 8.310 nan 0.000 0.487 180 R N 1.162 121.685 120.500 0.038 0.000 2.119 180 R HA 0.107 4.587 4.340 0.234 0.000 0.222 180 R C 0.092 176.394 176.300 0.003 0.000 1.088 180 R CA 0.845 56.952 56.100 0.011 0.000 0.984 180 R CB 0.098 30.411 30.300 0.022 0.000 0.884 180 R HN 0.420 nan 8.270 nan 0.000 0.447 181 K N -0.057 120.357 120.400 0.022 0.000 2.207 181 K HA 0.187 4.647 4.320 0.234 0.000 0.255 181 K C 0.224 176.834 176.600 0.018 0.000 0.941 181 K CA -0.163 56.136 56.287 0.021 0.000 0.825 181 K CB 2.084 34.602 32.500 0.030 0.000 1.119 181 K HN -0.023 nan 8.250 nan 0.000 0.430 182 S N -0.008 115.696 115.700 0.007 0.000 2.628 182 S HA 0.142 4.752 4.470 0.234 0.000 0.246 182 S C 1.150 175.728 174.600 -0.037 0.000 1.062 182 S CA 0.281 58.473 58.200 -0.013 0.000 1.028 182 S CB 0.554 63.774 63.200 0.034 0.000 0.985 182 S HN 0.935 nan 8.310 nan 0.000 0.551 183 G N 2.076 110.858 108.800 -0.030 0.000 2.198 183 G HA2 -0.242 3.858 3.960 0.234 0.000 0.260 183 G HA3 -0.242 3.858 3.960 0.234 0.000 0.260 183 G C -0.121 174.713 174.900 -0.111 0.000 1.025 183 G CA 0.180 45.252 45.100 -0.046 0.000 0.769 183 G HN 0.600 nan 8.290 nan 0.000 0.507 184 R N -0.573 119.827 120.500 -0.167 0.000 2.621 184 R HA 0.548 5.028 4.340 0.234 0.000 0.292 184 R C -0.245 175.966 176.300 -0.148 0.000 0.969 184 R CA -1.057 54.837 56.100 -0.342 0.000 0.887 184 R CB 1.386 31.115 30.300 -0.952 0.000 1.180 184 R HN 0.065 nan 8.270 nan 0.000 0.450 185 R N 1.412 121.880 120.500 -0.053 0.000 2.540 185 R HA 0.511 4.991 4.340 0.234 0.000 0.287 185 R C -0.059 176.352 176.300 0.186 0.000 0.980 185 R CA -0.723 55.418 56.100 0.068 0.000 0.966 185 R CB 1.644 31.975 30.300 0.052 0.000 1.106 185 R HN 0.527 nan 8.270 nan 0.000 0.480 186 V N -1.087 118.940 119.914 0.187 0.000 3.102 186 V HA 0.682 4.942 4.120 0.234 0.000 0.312 186 V C -2.510 173.657 176.094 0.122 0.000 1.135 186 V CA -2.779 59.643 62.300 0.202 0.000 1.022 186 V CB 2.138 34.123 31.823 0.271 0.000 1.056 186 V HN 0.544 nan 8.190 nan 0.000 0.436 187 P HA 0.289 nan 4.420 nan 0.000 0.271 187 P C -0.934 176.402 177.300 0.059 0.000 1.216 187 P CA -0.075 63.064 63.100 0.065 0.000 0.776 187 P CB 0.625 32.357 31.700 0.054 0.000 0.881 188 R N 2.926 123.444 120.500 0.031 0.000 2.407 188 R HA 0.579 5.059 4.340 0.234 0.000 0.303 188 R C -0.181 176.110 176.300 -0.015 0.000 0.981 188 R CA -0.745 55.358 56.100 0.005 0.000 0.905 188 R CB 0.268 30.560 30.300 -0.014 0.000 1.099 188 R HN 0.466 nan 8.270 nan 0.000 0.459 189 I N -0.108 120.438 120.570 -0.041 0.000 2.957 189 I HA 0.482 4.792 4.170 0.234 0.000 0.310 189 I C 0.068 176.068 176.117 -0.196 0.000 1.063 189 I CA -0.461 60.801 61.300 -0.063 0.000 1.033 189 I CB 2.303 40.308 38.000 0.008 0.000 1.230 189 I HN 0.546 nan 8.210 nan 0.000 0.447 190 E N 1.431 121.521 120.200 -0.184 0.000 2.413 190 E HA 0.169 4.659 4.350 0.234 0.000 0.203 190 E C -0.672 175.744 176.600 -0.306 0.000 0.957 190 E CA 0.336 56.576 56.400 -0.267 0.000 0.950 190 E CB -0.006 29.611 29.700 -0.138 0.000 0.957 190 E HN 0.881 nan 8.360 nan 0.000 0.497 191 N N -2.571 116.055 118.700 -0.123 0.000 2.927 191 N HA 0.114 4.994 4.740 0.234 0.000 0.248 191 N C 0.303 175.955 175.510 0.237 0.000 1.443 191 N CA -0.574 52.524 53.050 0.080 0.000 0.870 191 N CB 0.980 39.496 38.487 0.049 0.000 1.444 191 N HN -0.300 nan 8.380 nan 0.000 0.519 192 V N 0.184 120.256 119.914 0.262 0.000 2.490 192 V HA -0.159 4.102 4.120 0.234 0.000 0.250 192 V C 1.627 177.777 176.094 0.094 0.000 1.061 192 V CA 1.869 64.267 62.300 0.164 0.000 1.064 192 V CB -0.976 30.889 31.823 0.071 0.000 0.670 192 V HN 0.691 nan 8.190 nan 0.000 0.461 193 E N 0.234 120.482 120.200 0.079 0.000 2.118 193 E HA -0.223 4.267 4.350 0.234 0.000 0.195 193 E C 2.169 178.805 176.600 0.060 0.000 0.992 193 E CA 1.425 57.859 56.400 0.057 0.000 0.804 193 E CB -0.225 29.502 29.700 0.044 0.000 0.741 193 E HN 0.681 nan 8.360 nan 0.000 0.458 194 E N -0.089 120.150 120.200 0.065 0.000 2.072 194 E HA -0.138 4.352 4.350 0.234 0.000 0.191 194 E C 2.082 178.727 176.600 0.076 0.000 0.985 194 E CA 1.074 57.510 56.400 0.060 0.000 0.801 194 E CB -0.015 29.712 29.700 0.045 0.000 0.750 194 E HN 0.054 nan 8.360 nan 0.000 0.452 195 V N 1.582 121.553 119.914 0.095 0.000 2.282 195 V HA -0.292 3.968 4.120 0.234 0.000 0.249 195 V C 2.292 178.444 176.094 0.096 0.000 1.057 195 V CA 1.660 64.012 62.300 0.087 0.000 1.032 195 V CB -0.480 31.379 31.823 0.060 0.000 0.645 195 V HN 0.295 nan 8.190 nan 0.000 0.447 196 L N -0.490 120.786 121.223 0.088 0.000 2.141 196 L HA -0.184 4.296 4.340 0.234 0.000 0.209 196 L C 2.554 179.501 176.870 0.127 0.000 1.094 196 L CA 1.739 56.653 54.840 0.124 0.000 0.763 196 L CB -0.570 41.541 42.059 0.087 0.000 0.908 196 L HN 0.324 nan 8.230 nan 0.000 0.437 197 K N 0.906 121.357 120.400 0.086 0.000 2.057 197 K HA -0.134 4.326 4.320 0.234 0.000 0.206 197 K C 2.076 178.715 176.600 0.065 0.000 1.050 197 K CA 1.129 57.453 56.287 0.062 0.000 0.935 197 K CB -0.007 32.519 32.500 0.044 0.000 0.715 197 K HN 0.178 nan 8.250 nan 0.000 0.439 198 I N 0.144 120.764 120.570 0.084 0.000 2.179 198 I HA -0.292 4.018 4.170 0.234 0.000 0.242 198 I C 2.256 178.443 176.117 0.117 0.000 1.088 198 I CA 1.230 62.581 61.300 0.086 0.000 1.357 198 I CB -0.371 37.683 38.000 0.089 0.000 1.051 198 I HN 0.229 nan 8.210 nan 0.000 0.409 199 Y N 1.917 122.222 120.300 0.008 0.000 2.200 199 Y HA -0.224 4.464 4.550 0.230 0.000 0.290 199 Y C 2.538 178.439 175.900 0.000 0.000 1.137 199 Y CA 1.510 59.612 58.100 0.003 0.000 1.163 199 Y CB -0.188 38.272 38.460 0.000 0.000 0.988 199 Y HN 0.100 nan 8.280 nan 0.000 0.518 200 E N 0.318 120.489 120.200 -0.048 0.000 2.110 200 E HA -0.097 4.393 4.350 0.234 0.000 0.193 200 E C 1.272 177.805 176.600 -0.113 0.000 0.988 200 E CA 0.909 57.232 56.400 -0.128 0.000 0.804 200 E CB -0.472 29.211 29.700 -0.029 0.000 0.745 200 E HN 0.322 nan 8.360 nan 0.000 0.458 207 L N 1.693 122.896 121.223 -0.033 0.000 2.270 207 L HA 0.478 4.958 4.340 0.234 0.000 0.286 207 L C -0.284 176.579 176.870 -0.012 0.000 1.059 207 L CA -0.399 54.430 54.840 -0.018 0.000 0.839 207 L CB 0.889 42.940 42.059 -0.013 0.000 1.221 207 L HN 0.104 nan 8.230 nan 0.000 0.431 208 E N 4.858 125.056 120.200 -0.003 0.000 1.964 208 E HA 0.319 4.809 4.350 0.234 0.000 0.264 208 E C -1.191 175.422 176.600 0.023 0.000 1.120 208 E CA -0.121 56.284 56.400 0.008 0.000 1.061 208 E CB -0.027 29.676 29.700 0.006 0.000 1.190 208 E HN 0.295 nan 8.360 nan 0.000 0.459 209 K N 1.613 122.034 120.400 0.035 0.000 2.508 209 K HA 0.369 4.829 4.320 0.234 0.000 0.260 209 K C -0.685 175.955 176.600 0.067 0.000 0.949 209 K CA -0.880 55.432 56.287 0.041 0.000 0.834 209 K CB 1.625 34.142 32.500 0.028 0.000 1.365 209 K HN 0.113 nan 8.250 nan 0.000 0.437 210 T N 2.040 116.628 114.554 0.057 0.000 2.851 210 T HA 0.184 4.674 4.350 0.234 0.000 0.298 210 T C 0.396 175.130 174.700 0.057 0.000 0.977 210 T CA -0.311 61.825 62.100 0.059 0.000 1.126 210 T CB 0.283 69.175 68.868 0.039 0.000 0.916 210 T HN 0.299 nan 8.240 nan 0.000 0.529 214 L N 3.986 125.237 121.223 0.047 0.000 2.264 214 L HA 0.620 5.100 4.340 0.234 0.000 0.289 214 L C -0.004 176.886 176.870 0.035 0.000 1.044 214 L CA -0.112 54.730 54.840 0.003 0.000 0.807 214 L CB 1.232 43.287 42.059 -0.007 0.000 1.192 214 L HN 0.624 nan 8.230 nan 0.000 0.425 215 N N 4.992 123.685 118.700 -0.012 0.000 2.531 215 N HA 0.395 5.275 4.740 0.234 0.000 0.268 215 N C -2.687 172.816 175.510 -0.013 0.000 1.023 215 N CA -1.715 51.344 53.050 0.014 0.000 0.896 215 N CB 1.930 40.389 38.487 -0.047 0.000 1.233 215 N HN 0.176 nan 8.380 nan 0.000 0.512 216 P HA -0.016 nan 4.420 nan 0.000 0.271 216 P C 0.062 177.361 177.300 -0.002 0.000 1.218 216 P CA -0.305 62.788 63.100 -0.012 0.000 0.780 216 P CB 0.939 32.644 31.700 0.007 0.000 0.901 217 V N 4.345 124.251 119.914 -0.014 0.000 2.720 217 V HA 0.008 4.268 4.120 0.234 0.000 0.307 217 V C -2.005 174.125 176.094 0.060 0.000 1.071 217 V CA -1.057 61.245 62.300 0.004 0.000 1.199 217 V CB -0.542 31.281 31.823 -0.000 0.000 0.900 217 V HN 0.532 nan 8.190 nan 0.000 0.494 218 P HA 0.082 nan 4.420 nan 0.000 0.265 218 P C 0.722 178.119 177.300 0.162 0.000 1.193 218 P CA 0.185 63.381 63.100 0.161 0.000 0.765 218 P CB 0.404 32.269 31.700 0.275 0.000 0.823 219 E N 2.373 122.622 120.200 0.082 0.000 2.114 219 E HA -0.315 4.175 4.350 0.234 0.000 0.199 219 E C 1.607 178.198 176.600 -0.015 0.000 1.008 219 E CA 1.541 57.961 56.400 0.033 0.000 0.810 219 E CB -0.136 29.569 29.700 0.009 0.000 0.739 219 E HN 0.665 nan 8.360 nan 0.000 0.456 220 E N 0.091 120.239 120.200 -0.088 0.000 2.171 220 E HA -0.218 4.272 4.350 0.234 0.000 0.197 220 E C 1.130 177.455 176.600 -0.457 0.000 0.997 220 E CA 1.255 57.458 56.400 -0.328 0.000 0.810 220 E CB -0.024 29.350 29.700 -0.543 0.000 0.738 220 E HN 0.396 nan 8.360 nan 0.000 0.467 221 Y N 0.347 120.639 120.300 -0.013 0.000 2.458 221 Y HA 0.161 4.851 4.550 0.235 0.000 0.256 221 Y C 0.340 176.229 175.900 -0.018 0.000 1.159 221 Y CA -0.156 57.931 58.100 -0.020 0.000 1.261 221 Y CB 0.235 38.681 38.460 -0.023 0.000 1.119 221 Y HN 0.078 nan 8.280 nan 0.000 0.524 222 E N 1.216 121.476 120.200 0.100 0.000 2.390 222 E HA 0.342 4.832 4.350 0.234 0.000 0.261 222 E C -0.809 175.823 176.600 0.054 0.000 1.076 222 E CA -0.313 56.139 56.400 0.086 0.000 0.905 222 E CB 0.928 30.669 29.700 0.068 0.000 0.984 222 E HN 0.243 nan 8.360 nan 0.000 0.427 223 I N 3.553 124.166 120.570 0.071 0.000 2.382 223 I HA 0.279 4.589 4.170 0.234 0.000 0.286 223 I C -2.223 173.949 176.117 0.092 0.000 1.002 223 I CA -2.876 58.451 61.300 0.046 0.000 1.135 223 I CB 1.746 39.739 38.000 -0.012 0.000 1.288 223 I HN 0.442 nan 8.210 nan 0.000 0.448 224 P HA -0.055 nan 4.420 nan 0.000 0.266 224 P C 0.322 177.699 177.300 0.130 0.000 1.195 224 P CA 0.224 63.377 63.100 0.089 0.000 0.768 224 P CB 0.518 32.248 31.700 0.050 0.000 0.838 225 H N 2.440 121.549 119.070 0.065 0.000 2.421 225 H HA -0.155 4.541 4.556 0.234 0.000 0.298 225 H C 1.071 176.436 175.328 0.062 0.000 1.087 225 H CA 1.955 58.052 56.048 0.082 0.000 1.330 225 H CB -0.275 29.535 29.762 0.079 0.000 1.388 225 H HN 0.357 nan 8.280 nan 0.000 0.526 226 D N 0.014 120.412 120.400 -0.003 0.000 2.182 226 D HA -0.177 4.603 4.640 0.234 0.000 0.201 226 D C 2.105 178.356 176.300 -0.081 0.000 0.986 226 D CA 1.428 55.392 54.000 -0.060 0.000 0.847 226 D CB -0.208 40.590 40.800 -0.004 0.000 0.942 226 D HN 0.691 nan 8.370 nan 0.000 0.467 227 E N -0.037 120.135 120.200 -0.047 0.000 2.072 227 E HA -0.121 4.369 4.350 0.234 0.000 0.190 227 E C 2.010 178.575 176.600 -0.058 0.000 0.982 227 E CA 0.445 56.820 56.400 -0.042 0.000 0.803 227 E CB 0.124 29.812 29.700 -0.021 0.000 0.755 227 E HN 0.050 nan 8.360 nan 0.000 0.453 228 I N 1.875 122.412 120.570 -0.055 0.000 2.226 228 I HA -0.237 4.073 4.170 0.234 0.000 0.245 228 I C 2.200 178.262 176.117 -0.092 0.000 1.100 228 I CA 1.404 62.689 61.300 -0.025 0.000 1.374 228 I CB -1.286 36.797 38.000 0.138 0.000 1.057 228 I HN 0.258 nan 8.210 nan 0.000 0.413 229 E N 0.608 120.651 120.200 -0.262 0.000 2.049 229 E HA -0.244 4.246 4.350 0.234 0.000 0.198 229 E C 2.318 178.867 176.600 -0.085 0.000 1.007 229 E CA 1.337 57.607 56.400 -0.216 0.000 0.809 229 E CB -0.134 29.401 29.700 -0.275 0.000 0.749 229 E HN 0.479 nan 8.360 nan 0.000 0.450 230 R N 0.236 120.692 120.500 -0.073 0.000 2.115 230 R HA -0.087 4.393 4.340 0.234 0.000 0.230 230 R C 2.499 178.786 176.300 -0.023 0.000 1.111 230 R CA 0.717 56.794 56.100 -0.038 0.000 0.976 230 R CB -0.298 29.982 30.300 -0.035 0.000 0.870 230 R HN 0.218 nan 8.270 nan 0.000 0.445 231 L N 0.620 121.828 121.223 -0.024 0.000 2.027 231 L HA -0.148 4.333 4.340 0.234 0.000 0.206 231 L C 2.420 179.292 176.870 0.003 0.000 1.074 231 L CA 1.080 55.911 54.840 -0.015 0.000 0.745 231 L CB -0.471 41.574 42.059 -0.023 0.000 0.898 231 L HN 0.130 nan 8.230 nan 0.000 0.433 232 L N -0.248 120.985 121.223 0.016 0.000 2.129 232 L HA -0.263 4.217 4.340 0.234 0.000 0.212 232 L C 2.398 179.292 176.870 0.040 0.000 1.087 232 L CA 1.340 56.205 54.840 0.042 0.000 0.757 232 L CB -0.545 41.550 42.059 0.061 0.000 0.896 232 L HN 0.350 nan 8.230 nan 0.000 0.434 233 E N -0.134 120.080 120.200 0.022 0.000 2.338 233 E HA -0.183 4.307 4.350 0.234 0.000 0.197 233 E C 1.856 178.471 176.600 0.025 0.000 1.007 233 E CA 0.732 57.146 56.400 0.023 0.000 0.849 233 E CB 0.100 29.806 29.700 0.011 0.000 0.774 233 E HN 0.495 nan 8.360 nan 0.000 0.506 234 K N 0.204 120.616 120.400 0.021 0.000 2.356 234 K HA 0.141 4.601 4.320 0.234 0.000 0.195 234 K C 0.444 177.064 176.600 0.033 0.000 1.037 234 K CA 0.191 56.490 56.287 0.020 0.000 1.014 234 K CB 0.555 33.060 32.500 0.008 0.000 0.815 234 K HN 0.070 nan 8.250 nan 0.000 0.507 235 I N 2.973 123.569 120.570 0.044 0.000 2.322 235 I HA 0.038 4.348 4.170 0.234 0.000 0.292 235 I C -0.035 176.150 176.117 0.113 0.000 1.060 235 I CA -0.481 60.861 61.300 0.070 0.000 1.309 235 I CB 0.706 38.740 38.000 0.056 0.000 1.415 235 I HN -0.044 nan 8.210 nan 0.000 0.492 236 E N 5.722 125.997 120.200 0.126 0.000 2.299 236 E HA 0.111 4.601 4.350 0.234 0.000 0.272 236 E C -0.471 176.257 176.600 0.213 0.000 1.043 236 E CA -0.661 55.816 56.400 0.128 0.000 0.895 236 E CB 1.267 31.023 29.700 0.093 0.000 1.011 236 E HN 0.294 nan 8.360 nan 0.000 0.432 237 L N 3.767 125.084 121.223 0.156 0.000 2.385 237 L HA 0.066 4.546 4.340 0.234 0.000 0.281 237 L C 0.646 177.464 176.870 -0.086 0.000 1.106 237 L CA 0.540 55.453 54.840 0.120 0.000 0.856 237 L CB 0.233 42.341 42.059 0.081 0.000 1.186 237 L HN 0.426 nan 8.230 nan 0.000 0.453 238 E N 3.692 123.687 120.200 -0.341 0.000 2.474 238 E HA 0.133 4.623 4.350 0.234 0.000 0.195 238 E C -0.069 176.278 176.600 -0.422 0.000 1.039 238 E CA 0.140 56.331 56.400 -0.348 0.000 0.881 238 E CB 0.414 29.933 29.700 -0.303 0.000 0.970 238 E HN 0.583 nan 8.360 nan 0.000 0.486 239 V N -2.068 117.549 119.914 -0.495 0.000 3.156 239 V HA 0.601 4.861 4.120 0.234 0.000 0.310 239 V C -0.842 175.113 176.094 -0.231 0.000 1.234 239 V CA -1.137 60.943 62.300 -0.366 0.000 1.065 239 V CB 2.158 33.707 31.823 -0.455 0.000 1.088 239 V HN 0.115 nan 8.190 nan 0.000 0.451 240 E N -0.245 119.850 120.200 -0.175 0.000 2.456 240 E HA 0.683 5.173 4.350 0.234 0.000 0.278 240 E C 0.353 176.875 176.600 -0.130 0.000 1.034 240 E CA -0.439 55.875 56.400 -0.144 0.000 0.846 240 E CB 1.303 30.933 29.700 -0.118 0.000 1.460 240 E HN 2.075 nan 8.360 nan 0.000 0.463 241 G N 1.378 110.098 108.800 -0.132 0.000 2.574 241 G HA2 -0.395 3.706 3.960 0.234 0.000 0.286 241 G HA3 -0.395 3.706 3.960 0.234 0.000 0.286 241 G C 0.514 175.346 174.900 -0.113 0.000 1.212 241 G CA 0.605 45.637 45.100 -0.114 0.000 0.979 241 G HN 0.562 nan 8.290 nan 0.000 0.557 242 K N 1.029 121.376 120.400 -0.089 0.000 2.365 242 K HA 0.012 4.472 4.320 0.234 0.000 0.199 242 K C 2.214 178.772 176.600 -0.070 0.000 1.045 242 K CA 1.300 57.539 56.287 -0.081 0.000 0.962 242 K CB -0.040 32.403 32.500 -0.094 0.000 0.759 242 K HN 0.624 nan 8.250 nan 0.000 0.469 243 E N 0.602 120.763 120.200 -0.065 0.000 2.358 243 E HA -0.083 4.407 4.350 0.234 0.000 0.195 243 E C 1.830 178.453 176.600 0.037 0.000 1.010 243 E CA 0.292 56.678 56.400 -0.023 0.000 0.856 243 E CB 0.128 29.799 29.700 -0.049 0.000 0.795 243 E HN 0.028 nan 8.360 nan 0.000 0.504 244 V N 1.200 121.109 119.914 -0.008 0.000 2.255 244 V HA -0.301 3.959 4.120 0.234 0.000 0.247 244 V C 2.302 178.494 176.094 0.164 0.000 1.051 244 V CA 2.269 64.595 62.300 0.042 0.000 1.018 244 V CB -0.642 31.119 31.823 -0.102 0.000 0.641 244 V HN 0.331 nan 8.190 nan 0.000 0.445 245 T N 0.004 114.635 114.554 0.128 0.000 2.668 245 T HA -0.081 4.409 4.350 0.234 0.000 0.262 245 T C -0.008 174.776 174.700 0.140 0.000 1.045 245 T CA 1.909 64.095 62.100 0.144 0.000 1.152 245 T CB -1.226 67.703 68.868 0.102 0.000 0.864 245 T HN 0.418 nan 8.240 nan 0.000 0.419 246 P HA -0.106 nan 4.420 nan 0.000 0.216 246 P C 1.268 178.668 177.300 0.166 0.000 1.153 246 P CA 0.905 64.089 63.100 0.140 0.000 0.858 246 P CB -0.179 31.599 31.700 0.130 0.000 0.789 247 F N 0.134 120.114 119.950 0.050 0.000 2.095 247 F HA -0.190 4.477 4.527 0.233 0.000 0.298 247 F C 2.006 177.844 175.800 0.064 0.000 1.104 247 F CA 1.613 59.642 58.000 0.048 0.000 1.232 247 F CB -0.933 38.084 39.000 0.029 0.000 0.987 247 F HN -0.247 nan 8.300 nan 0.000 0.475 248 L N -0.452 120.831 121.223 0.101 0.000 2.109 248 L HA -0.193 4.287 4.340 0.234 0.000 0.207 248 L C 2.474 179.355 176.870 0.018 0.000 1.086 248 L CA 0.917 55.761 54.840 0.007 0.000 0.760 248 L CB -0.745 41.407 42.059 0.156 0.000 0.910 248 L HN 0.218 nan 8.230 nan 0.000 0.437 249 L N -0.018 121.265 121.223 0.100 0.000 2.046 249 L HA -0.237 4.243 4.340 0.234 0.000 0.208 249 L C 2.688 179.603 176.870 0.075 0.000 1.077 249 L CA 1.397 56.336 54.840 0.164 0.000 0.747 249 L CB -0.496 41.693 42.059 0.216 0.000 0.896 249 L HN 0.241 nan 8.230 nan 0.000 0.432 250 K N 0.096 120.503 120.400 0.012 0.000 2.097 250 K HA -0.179 4.281 4.320 0.234 0.000 0.206 250 K C 2.236 178.777 176.600 -0.099 0.000 1.049 250 K CA 1.110 57.380 56.287 -0.029 0.000 0.933 250 K CB 0.148 32.633 32.500 -0.026 0.000 0.717 250 K HN 0.049 nan 8.250 nan 0.000 0.442 251 K N 0.687 120.967 120.400 -0.200 0.000 2.097 251 K HA -0.105 4.355 4.320 0.234 0.000 0.206 251 K C 2.089 178.619 176.600 -0.116 0.000 1.049 251 K CA 1.101 57.255 56.287 -0.221 0.000 0.933 251 K CB -0.189 32.097 32.500 -0.357 0.000 0.717 251 K HN 0.256 nan 8.250 nan 0.000 0.442 252 L N 0.488 121.670 121.223 -0.069 0.000 2.156 252 L HA -0.133 4.347 4.340 0.234 0.000 0.208 252 L C 2.352 179.164 176.870 -0.096 0.000 1.095 252 L CA 0.456 55.258 54.840 -0.063 0.000 0.770 252 L CB -0.333 41.718 42.059 -0.014 0.000 0.914 252 L HN -0.120 nan 8.230 nan 0.000 0.439 253 V N -0.391 119.482 119.914 -0.069 0.000 2.295 253 V HA -0.216 4.044 4.120 0.234 0.000 0.246 253 V C 1.396 177.452 176.094 -0.064 0.000 1.049 253 V CA 1.200 63.459 62.300 -0.069 0.000 1.024 253 V CB -0.421 31.384 31.823 -0.029 0.000 0.648 253 V HN 0.426 nan 8.190 nan 0.000 0.447 257 N N 1.459 120.124 118.700 -0.058 0.000 2.714 257 N HA -0.167 4.713 4.740 0.234 0.000 0.252 257 N C 1.287 176.771 175.510 -0.044 0.000 1.014 257 N CA 2.113 55.137 53.050 -0.044 0.000 0.735 257 N CB -1.512 36.954 38.487 -0.035 0.000 0.924 257 N HN 1.900 nan 8.380 nan 0.000 0.540 258 G N -1.237 107.530 108.800 -0.055 0.000 2.175 258 G HA2 -0.361 3.740 3.960 0.234 0.000 0.244 258 G HA3 -0.361 3.740 3.960 0.234 0.000 0.244 258 G C 1.107 175.966 174.900 -0.068 0.000 0.982 258 G CA 0.605 45.675 45.100 -0.050 0.000 0.641 258 G HN 0.570 nan 8.290 nan 0.000 0.527 259 R N 0.261 120.706 120.500 -0.092 0.000 2.081 259 R HA -0.072 4.408 4.340 0.234 0.000 0.235 259 R C 3.030 179.226 176.300 -0.172 0.000 1.131 259 R CA 2.260 58.299 56.100 -0.102 0.000 0.960 259 R CB -0.584 29.652 30.300 -0.106 0.000 0.856 259 R HN 0.644 nan 8.270 nan 0.000 0.436 260 T N -0.052 114.318 114.554 -0.306 0.000 2.821 260 T HA -0.121 4.369 4.350 0.234 0.000 0.267 260 T C 1.849 176.413 174.700 -0.225 0.000 1.046 260 T CA 0.785 62.543 62.100 -0.569 0.000 1.139 260 T CB -0.267 68.039 68.868 -0.937 0.000 0.871 260 T HN 0.063 nan 8.240 nan 0.000 0.454 261 L N 2.318 123.479 121.223 -0.104 0.000 2.012 261 L HA 0.050 4.531 4.340 0.234 0.000 0.210 261 L C 2.971 179.829 176.870 -0.020 0.000 1.073 261 L CA 2.616 57.446 54.840 -0.017 0.000 0.748 261 L CB -1.418 40.636 42.059 -0.009 0.000 0.891 261 L HN 0.420 nan 8.230 nan 0.000 0.431 262 K N -0.403 119.983 120.400 -0.023 0.000 2.032 262 K HA -0.089 4.371 4.320 0.234 0.000 0.209 262 K C 2.213 178.796 176.600 -0.029 0.000 1.048 262 K CA 2.043 58.331 56.287 0.001 0.000 0.927 262 K CB -1.753 30.790 32.500 0.073 0.000 0.712 262 K HN 0.668 nan 8.250 nan 0.000 0.441 263 A N 1.661 124.482 122.820 0.002 0.000 1.865 263 A HA -0.274 4.186 4.320 0.234 0.000 0.217 263 A C 2.306 179.848 177.584 -0.070 0.000 1.191 263 A CA 2.172 54.214 52.037 0.010 0.000 0.623 263 A CB -0.722 18.314 19.000 0.060 0.000 0.826 263 A HN 0.644 nan 8.150 nan 0.000 0.444 264 N N 0.200 118.883 118.700 -0.029 0.000 2.104 264 N HA -0.119 4.761 4.740 0.234 0.000 0.190 264 N C 1.612 177.059 175.510 -0.106 0.000 1.024 264 N CA 1.749 54.734 53.050 -0.107 0.000 0.853 264 N CB -0.469 38.054 38.487 0.060 0.000 1.008 264 N HN 0.516 nan 8.380 nan 0.000 0.424 265 L N -0.001 121.169 121.223 -0.087 0.000 2.093 265 L HA -0.059 4.421 4.340 0.234 0.000 0.208 265 L C 2.468 179.238 176.870 -0.167 0.000 1.085 265 L CA 1.120 55.901 54.840 -0.097 0.000 0.755 265 L CB -0.488 41.530 42.059 -0.069 0.000 0.904 265 L HN 0.130 nan 8.230 nan 0.000 0.435 266 A N 0.941 123.593 122.820 -0.281 0.000 1.873 266 A HA -0.182 4.278 4.320 0.234 0.000 0.215 266 A C 2.197 179.628 177.584 -0.255 0.000 1.186 266 A CA 1.866 53.643 52.037 -0.434 0.000 0.616 266 A CB -0.683 17.753 19.000 -0.941 0.000 0.823 266 A HN 0.430 nan 8.150 nan 0.000 0.442 267 L N -1.640 119.465 121.223 -0.197 0.000 2.093 267 L HA 0.017 4.497 4.340 0.234 0.000 0.208 267 L C 2.146 178.955 176.870 -0.101 0.000 1.085 267 L CA 1.484 56.242 54.840 -0.135 0.000 0.755 267 L CB -0.971 40.997 42.059 -0.150 0.000 0.904 267 L HN 0.239 nan 8.230 nan 0.000 0.435 268 L N -0.097 121.068 121.223 -0.097 0.000 2.017 268 L HA -0.188 4.292 4.340 0.234 0.000 0.208 268 L C 2.918 179.756 176.870 -0.054 0.000 1.073 268 L CA 1.924 56.725 54.840 -0.065 0.000 0.745 268 L CB -0.580 41.437 42.059 -0.069 0.000 0.894 268 L HN 0.510 nan 8.230 nan 0.000 0.432 269 E N -0.127 120.033 120.200 -0.066 0.000 2.051 269 E HA -0.233 4.257 4.350 0.234 0.000 0.192 269 E C 2.052 178.625 176.600 -0.046 0.000 0.991 269 E CA 1.097 57.469 56.400 -0.046 0.000 0.799 269 E CB 0.152 29.814 29.700 -0.062 0.000 0.748 269 E HN 0.353 nan 8.360 nan 0.000 0.449 270 E N 0.737 120.896 120.200 -0.067 0.000 2.110 270 E HA -0.174 4.316 4.350 0.234 0.000 0.193 270 E C 1.840 178.396 176.600 -0.073 0.000 0.988 270 E CA 0.873 57.239 56.400 -0.057 0.000 0.804 270 E CB -0.373 29.296 29.700 -0.051 0.000 0.745 270 E HN 0.304 nan 8.360 nan 0.000 0.458 271 N N 0.439 119.094 118.700 -0.076 0.000 2.166 271 N HA -0.107 4.773 4.740 0.234 0.000 0.186 271 N C 2.007 177.457 175.510 -0.099 0.000 1.019 271 N CA 0.700 53.693 53.050 -0.095 0.000 0.856 271 N CB -0.481 37.961 38.487 -0.075 0.000 0.993 271 N HN -0.006 nan 8.380 nan 0.000 0.426 272 V N 1.605 121.487 119.914 -0.053 0.000 2.343 272 V HA -0.228 4.032 4.120 0.234 0.000 0.247 272 V C 2.080 178.148 176.094 -0.044 0.000 1.051 272 V CA 1.525 63.814 62.300 -0.018 0.000 1.036 272 V CB -0.377 31.486 31.823 0.066 0.000 0.654 272 V HN 0.341 nan 8.190 nan 0.000 0.451 273 K N -0.353 120.028 120.400 -0.031 0.000 2.026 273 K HA -0.200 4.261 4.320 0.234 0.000 0.208 273 K C 2.114 178.628 176.600 -0.144 0.000 1.048 273 K CA 1.577 57.844 56.287 -0.033 0.000 0.929 273 K CB -0.427 32.063 32.500 -0.016 0.000 0.713 273 K HN 0.285 nan 8.250 nan 0.000 0.439 274 L N 1.178 122.279 121.223 -0.202 0.000 2.056 274 L HA -0.081 4.399 4.340 0.234 0.000 0.207 274 L C 2.236 178.903 176.870 -0.338 0.000 1.078 274 L CA 1.741 56.386 54.840 -0.324 0.000 0.749 274 L CB -0.717 41.081 42.059 -0.436 0.000 0.901 274 L HN 0.137 nan 8.230 nan 0.000 0.433 275 A N -0.425 122.208 122.820 -0.312 0.000 1.908 275 A HA -0.104 4.356 4.320 0.234 0.000 0.218 275 A C 2.351 179.621 177.584 -0.523 0.000 1.181 275 A CA 1.675 53.504 52.037 -0.346 0.000 0.627 275 A CB -1.640 17.192 19.000 -0.279 0.000 0.818 275 A HN 0.536 nan 8.150 nan 0.000 0.445 276 G N -0.435 107.910 108.800 -0.758 0.000 2.446 276 G HA2 -0.244 3.856 3.960 0.234 0.000 0.217 276 G HA3 -0.244 3.856 3.960 0.234 0.000 0.217 276 G C 1.401 175.980 174.900 -0.536 0.000 1.168 276 G CA 1.047 45.367 45.100 -1.300 0.000 0.771 276 G HN 0.664 nan 8.290 nan 0.000 0.551 277 E N 0.072 120.096 120.200 -0.294 0.000 2.097 277 E HA -0.131 4.359 4.350 0.234 0.000 0.196 277 E C 2.504 179.008 176.600 -0.161 0.000 1.000 277 E CA 0.923 57.228 56.400 -0.159 0.000 0.804 277 E CB -0.194 29.432 29.700 -0.124 0.000 0.740 277 E HN 0.520 nan 8.360 nan 0.000 0.454 278 I N 0.988 121.426 120.570 -0.219 0.000 2.202 278 I HA -0.254 4.056 4.170 0.234 0.000 0.242 278 I C 2.580 178.600 176.117 -0.163 0.000 1.091 278 I CA 0.945 62.138 61.300 -0.178 0.000 1.368 278 I CB -0.346 37.525 38.000 -0.215 0.000 1.058 278 I HN 0.085 nan 8.210 nan 0.000 0.410 279 A N 0.427 123.110 122.820 -0.228 0.000 1.933 279 A HA -0.149 4.311 4.320 0.234 0.000 0.218 279 A C 2.443 179.977 177.584 -0.083 0.000 1.175 279 A CA 1.713 53.648 52.037 -0.171 0.000 0.628 279 A CB -0.943 17.913 19.000 -0.240 0.000 0.814 279 A HN 0.247 nan 8.150 nan 0.000 0.444 280 V N -0.076 119.791 119.914 -0.077 0.000 2.295 280 V HA -0.260 4.001 4.120 0.234 0.000 0.246 280 V C 2.434 178.526 176.094 -0.002 0.000 1.049 280 V CA 2.421 64.719 62.300 -0.003 0.000 1.024 280 V CB -0.587 31.251 31.823 0.025 0.000 0.648 280 V HN 0.554 nan 8.190 nan 0.000 0.447 281 K N -0.545 119.844 120.400 -0.018 0.000 2.217 281 K HA -0.065 4.395 4.320 0.234 0.000 0.202 281 K C 1.999 178.603 176.600 0.007 0.000 1.051 281 K CA 0.787 57.074 56.287 -0.000 0.000 0.952 281 K CB -0.222 32.278 32.500 0.001 0.000 0.736 281 K HN 0.264 nan 8.250 nan 0.000 0.453 282 L N 1.646 122.867 121.223 -0.004 0.000 2.083 282 L HA -0.150 4.330 4.340 0.234 0.000 0.209 282 L C 1.938 178.827 176.870 0.031 0.000 1.083 282 L CA 1.839 56.692 54.840 0.022 0.000 0.752 282 L CB -0.225 41.837 42.059 0.005 0.000 0.899 282 L HN -0.129 nan 8.230 nan 0.000 0.433 283 K N -0.296 120.115 120.400 0.020 0.000 2.362 283 K HA -0.043 4.417 4.320 0.234 0.000 0.200 283 K C 0.716 177.330 176.600 0.024 0.000 1.046 283 K CA 0.673 56.975 56.287 0.024 0.000 0.952 283 K CB 0.008 32.522 32.500 0.024 0.000 0.753 283 K HN 0.330 nan 8.250 nan 0.000 0.466 284 R N 0.000 120.514 120.500 0.023 0.000 2.786 284 R HA 0.000 4.480 4.340 0.234 0.000 0.208 284 R CA 0.000 56.114 56.100 0.022 0.000 0.921 284 R CB 0.000 30.312 30.300 0.020 0.000 0.687 284 R HN 0.000 nan 8.270 nan 0.000 0.535