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 2rh8_1_A DATA FIRST_RESID 9 DATA SEQUENCE KKTACVVGGT GFVASLLVKL LLQKGYAVNT TVRDPDNQKK VSHLLELQEL DATA SEQUENCE GDLKIFRADL TDELSFEAPI AGCDFVFHVA TPVHFXXXXX XXXXIKPAIQ DATA SEQUENCE GVVNVMKACT RAKSVKRVIL TSSAAAVTIN QLDGTGLVVD EKNWTDIXXX DATA SEQUENCE XXXXPPTWGY PASKTLAEKA AWKFAEENNI DLITVIPTLM AGSSLTSDVP DATA SEQUENCE SSIGLAMSLI TGNEFLINGM KGMQMLSGSV SIAHVEDVCR AHIFVAEKES DATA SEQUENCE ASGRYICCAA NTSVPELAKF LSKRYPQYKV PTDFGDFPPK SKLIISSEKL DATA SEQUENCE VKEGFSFKYG IEEIYDESVE YFKAKGLL 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.568 176.600 -0.054 0.000 0.988 9 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 9 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 10 K N 1.467 121.804 120.400 -0.105 0.000 2.087 10 K HA 0.467 4.800 4.320 0.021 0.000 0.255 10 K C -0.518 176.152 176.600 0.115 0.000 0.988 10 K CA -0.558 55.697 56.287 -0.053 0.000 0.915 10 K CB 1.727 34.136 32.500 -0.151 0.000 1.043 10 K HN 0.460 nan 8.250 nan 0.000 0.457 11 T N 0.558 115.217 114.554 0.176 0.000 2.876 11 T HA 0.568 4.931 4.350 0.021 0.000 0.289 11 T C -1.249 173.595 174.700 0.240 0.000 1.014 11 T CA -0.762 61.467 62.100 0.216 0.000 0.986 11 T CB 1.766 70.703 68.868 0.114 0.000 1.021 11 T HN 0.646 nan 8.240 nan 0.000 0.458 12 A N 1.062 124.038 122.820 0.260 0.000 2.393 12 A HA 0.674 5.007 4.320 0.021 0.000 0.306 12 A C -0.340 177.372 177.584 0.214 0.000 1.050 12 A CA -0.690 51.501 52.037 0.258 0.000 0.724 12 A CB 1.041 20.203 19.000 0.271 0.000 1.248 12 A HN 0.983 nan 8.150 nan 0.000 0.424 13 C N 2.901 122.323 119.300 0.203 0.000 2.307 13 C HA 0.670 5.143 4.460 0.021 0.000 0.340 13 C C -0.227 174.915 174.990 0.253 0.000 1.275 13 C CA -0.113 59.006 59.018 0.168 0.000 1.811 13 C CB -0.526 27.264 27.740 0.083 0.000 2.372 13 C HN 0.641 nan 8.230 nan 0.000 0.531 14 V N 8.059 128.093 119.914 0.200 0.000 2.313 14 V HA 0.271 4.404 4.120 0.021 0.000 0.278 14 V C 0.156 176.358 176.094 0.180 0.000 1.017 14 V CA -0.451 61.963 62.300 0.189 0.000 0.823 14 V CB 1.131 32.992 31.823 0.064 0.000 1.010 14 V HN 0.753 nan 8.190 nan 0.000 0.443 15 V N 3.995 124.034 119.914 0.209 0.000 2.637 15 V HA 0.464 4.596 4.120 0.021 0.000 0.296 15 V C 1.298 177.535 176.094 0.238 0.000 1.046 15 V CA 0.915 63.357 62.300 0.237 0.000 1.066 15 V CB 0.716 32.661 31.823 0.203 0.000 0.968 15 V HN 1.282 nan 8.190 nan 0.000 0.483 16 G N 4.020 112.956 108.800 0.227 0.000 2.353 16 G HA2 -0.155 3.817 3.960 0.021 0.000 0.294 16 G HA3 -0.155 3.817 3.960 0.021 0.000 0.294 16 G C 0.817 175.822 174.900 0.175 0.000 1.077 16 G CA 0.122 45.343 45.100 0.203 0.000 1.098 16 G HN 1.463 nan 8.290 nan 0.000 0.511 17 G N -0.390 108.504 108.800 0.157 0.000 2.708 17 G HA2 0.169 4.142 3.960 0.021 0.000 0.210 17 G HA3 0.169 4.142 3.960 0.021 0.000 0.210 17 G C 1.597 176.626 174.900 0.216 0.000 1.141 17 G CA 1.781 46.970 45.100 0.147 0.000 0.788 17 G HN 1.463 nan 8.290 nan 0.000 0.531 18 T N -2.176 112.516 114.554 0.231 0.000 3.065 18 T HA 0.319 4.682 4.350 0.021 0.000 0.252 18 T C 1.504 176.402 174.700 0.331 0.000 1.099 18 T CA 0.326 62.640 62.100 0.357 0.000 1.063 18 T CB 0.307 69.309 68.868 0.223 0.000 0.948 18 T HN 0.216 nan 8.240 nan 0.000 0.506 19 G N 0.572 109.547 108.800 0.292 0.000 2.690 19 G HA2 0.315 4.288 3.960 0.021 0.000 0.239 19 G HA3 0.315 4.288 3.960 0.021 0.000 0.239 19 G C 0.317 175.410 174.900 0.322 0.000 1.233 19 G CA -0.428 44.880 45.100 0.348 0.000 0.847 19 G HN 0.111 nan 8.290 nan 0.000 0.588 20 F N 1.262 121.332 119.950 0.199 0.000 2.026 20 F HA -0.142 4.397 4.527 0.020 0.000 0.296 20 F C 2.575 178.360 175.800 -0.024 0.000 1.133 20 F CA 1.906 59.948 58.000 0.070 0.000 1.188 20 F CB -0.707 38.292 39.000 -0.001 0.000 0.968 20 F HN 0.112 nan 8.300 nan 0.000 0.476 21 V N 0.698 120.452 119.914 -0.266 0.000 2.307 21 V HA -0.248 3.885 4.120 0.021 0.000 0.245 21 V C 2.785 178.721 176.094 -0.263 0.000 1.045 21 V CA 1.863 63.915 62.300 -0.413 0.000 1.024 21 V CB -1.603 30.000 31.823 -0.367 0.000 0.651 21 V HN 0.518 nan 8.190 nan 0.000 0.449 22 A N 0.725 123.472 122.820 -0.123 0.000 1.902 22 A HA -0.209 4.124 4.320 0.021 0.000 0.217 22 A C 2.542 180.106 177.584 -0.035 0.000 1.181 22 A CA 2.330 54.322 52.037 -0.074 0.000 0.623 22 A CB -0.781 18.241 19.000 0.036 0.000 0.818 22 A HN 0.683 nan 8.150 nan 0.000 0.443 23 S N -0.408 115.316 115.700 0.041 0.000 2.383 23 S HA -0.118 4.365 4.470 0.021 0.000 0.227 23 S C 1.816 176.424 174.600 0.014 0.000 1.026 23 S CA 1.384 59.639 58.200 0.093 0.000 0.981 23 S CB -0.562 62.755 63.200 0.195 0.000 0.818 23 S HN 0.398 nan 8.310 nan 0.000 0.472 24 L N 0.783 121.970 121.223 -0.059 0.000 2.093 24 L HA 0.198 4.551 4.340 0.021 0.000 0.208 24 L C 2.198 178.992 176.870 -0.127 0.000 1.085 24 L CA 1.180 55.969 54.840 -0.086 0.000 0.755 24 L CB -0.949 41.031 42.059 -0.133 0.000 0.904 24 L HN 0.328 nan 8.230 nan 0.000 0.435 25 L N -1.034 120.064 121.223 -0.208 0.000 2.012 25 L HA -0.171 4.182 4.340 0.021 0.000 0.210 25 L C 2.513 179.239 176.870 -0.239 0.000 1.073 25 L CA 1.845 56.502 54.840 -0.304 0.000 0.748 25 L CB -0.948 40.837 42.059 -0.456 0.000 0.891 25 L HN 0.125 nan 8.230 nan 0.000 0.431 26 V N 0.077 119.900 119.914 -0.152 0.000 2.282 26 V HA -0.389 3.744 4.120 0.021 0.000 0.249 26 V C 2.662 178.737 176.094 -0.031 0.000 1.057 26 V CA 2.336 64.595 62.300 -0.068 0.000 1.032 26 V CB -0.787 31.038 31.823 0.003 0.000 0.645 26 V HN 0.566 nan 8.190 nan 0.000 0.447 27 K N -0.149 120.240 120.400 -0.018 0.000 2.026 27 K HA -0.155 4.177 4.320 0.021 0.000 0.208 27 K C 2.127 178.730 176.600 0.004 0.000 1.048 27 K CA 1.659 57.951 56.287 0.008 0.000 0.929 27 K CB -0.239 32.272 32.500 0.019 0.000 0.713 27 K HN 0.415 nan 8.250 nan 0.000 0.439 28 L N 0.907 122.112 121.223 -0.029 0.000 2.141 28 L HA -0.160 4.193 4.340 0.021 0.000 0.209 28 L C 2.396 179.270 176.870 0.007 0.000 1.094 28 L CA 0.799 55.629 54.840 -0.016 0.000 0.763 28 L CB -0.331 41.700 42.059 -0.047 0.000 0.908 28 L HN 0.232 nan 8.230 nan 0.000 0.437 29 L N -0.637 120.561 121.223 -0.043 0.000 2.056 29 L HA -0.208 4.145 4.340 0.021 0.000 0.207 29 L C 2.508 179.477 176.870 0.166 0.000 1.078 29 L CA 1.053 55.900 54.840 0.011 0.000 0.749 29 L CB -0.408 41.550 42.059 -0.167 0.000 0.901 29 L HN 0.212 nan 8.230 nan 0.000 0.433 30 L N -0.639 120.644 121.223 0.101 0.000 1.990 30 L HA -0.297 4.056 4.340 0.021 0.000 0.213 30 L C 2.673 179.604 176.870 0.102 0.000 1.072 30 L CA 1.563 56.467 54.840 0.107 0.000 0.755 30 L CB -0.603 41.499 42.059 0.071 0.000 0.889 30 L HN 0.349 nan 8.230 nan 0.000 0.432 31 Q N -0.385 119.464 119.800 0.082 0.000 2.291 31 Q HA -0.226 4.127 4.340 0.021 0.000 0.205 31 Q C 1.980 178.033 176.000 0.089 0.000 0.970 31 Q CA 1.072 56.918 55.803 0.073 0.000 0.876 31 Q CB -0.056 28.716 28.738 0.057 0.000 0.935 31 Q HN 0.374 nan 8.270 nan 0.000 0.455 32 K N -0.540 119.943 120.400 0.138 0.000 2.459 32 K HA 0.001 4.334 4.320 0.021 0.000 0.193 32 K C 0.621 177.291 176.600 0.118 0.000 1.030 32 K CA 0.637 57.022 56.287 0.164 0.000 1.026 32 K CB 0.288 32.961 32.500 0.289 0.000 0.809 32 K HN 0.295 nan 8.250 nan 0.000 0.504 33 G N 0.175 109.042 108.800 0.112 0.000 2.131 33 G HA2 -0.254 3.719 3.960 0.021 0.000 0.223 33 G HA3 -0.254 3.719 3.960 0.021 0.000 0.223 33 G C -0.479 174.423 174.900 0.003 0.000 0.990 33 G CA -0.180 44.942 45.100 0.036 0.000 0.671 33 G HN 0.222 nan 8.290 nan 0.000 0.521 34 Y N 0.872 121.211 120.300 0.065 0.000 2.326 34 Y HA 0.543 5.106 4.550 0.022 0.000 0.333 34 Y C 1.073 177.013 175.900 0.066 0.000 1.240 34 Y CA 0.338 58.485 58.100 0.078 0.000 1.365 34 Y CB 1.014 39.542 38.460 0.113 0.000 1.289 34 Y HN 0.451 nan 8.280 nan 0.000 0.548 35 A N 2.247 125.195 122.820 0.214 0.000 2.371 35 A HA 0.605 4.938 4.320 0.021 0.000 0.257 35 A C -0.951 176.758 177.584 0.208 0.000 1.089 35 A CA -0.447 51.690 52.037 0.167 0.000 0.794 35 A CB 0.211 19.284 19.000 0.122 0.000 1.029 35 A HN 0.517 nan 8.150 nan 0.000 0.488 36 V N 3.481 123.496 119.914 0.168 0.000 2.577 36 V HA 0.305 4.438 4.120 0.021 0.000 0.303 36 V C -0.845 175.353 176.094 0.174 0.000 1.042 36 V CA -1.031 61.364 62.300 0.159 0.000 0.872 36 V CB 1.905 33.798 31.823 0.116 0.000 0.998 36 V HN 0.913 nan 8.190 nan 0.000 0.423 37 N N 1.885 120.699 118.700 0.191 0.000 2.430 37 N HA 0.657 5.410 4.740 0.021 0.000 0.292 37 N C -0.361 175.276 175.510 0.211 0.000 1.051 37 N CA -0.185 53.025 53.050 0.267 0.000 0.917 37 N CB 2.037 40.622 38.487 0.164 0.000 1.164 37 N HN 0.723 nan 8.380 nan 0.000 0.484 38 T N -0.664 114.047 114.554 0.263 0.000 2.906 38 T HA 0.623 4.986 4.350 0.021 0.000 0.295 38 T C -0.963 173.883 174.700 0.244 0.000 1.061 38 T CA -0.603 61.617 62.100 0.202 0.000 1.000 38 T CB 0.782 69.736 68.868 0.143 0.000 1.103 38 T HN 0.545 nan 8.240 nan 0.000 0.486 39 T N 0.495 115.171 114.554 0.204 0.000 2.823 39 T HA 0.749 5.112 4.350 0.021 0.000 0.279 39 T C -0.217 174.574 174.700 0.152 0.000 0.998 39 T CA -0.675 61.539 62.100 0.190 0.000 0.994 39 T CB 1.010 69.998 68.868 0.201 0.000 0.960 39 T HN 0.817 nan 8.240 nan 0.000 0.448 40 V N 0.674 120.653 119.914 0.109 0.000 2.823 40 V HA 0.677 4.810 4.120 0.021 0.000 0.312 40 V C 1.280 177.409 176.094 0.058 0.000 1.072 40 V CA -1.164 61.186 62.300 0.084 0.000 0.937 40 V CB 1.524 33.377 31.823 0.050 0.000 1.013 40 V HN 0.835 nan 8.190 nan 0.000 0.430 41 R N 0.857 121.394 120.500 0.061 0.000 2.120 41 R HA -0.039 4.314 4.340 0.021 0.000 0.234 41 R C 0.572 176.882 176.300 0.017 0.000 1.123 41 R CA 2.045 58.169 56.100 0.039 0.000 0.975 41 R CB -0.918 29.414 30.300 0.053 0.000 0.866 41 R HN 1.064 nan 8.270 nan 0.000 0.446 42 D N -2.141 118.268 120.400 0.015 0.000 2.365 42 D HA 0.256 4.909 4.640 0.021 0.000 0.235 42 D C -2.438 173.859 176.300 -0.005 0.000 1.368 42 D CA -1.635 52.366 54.000 0.002 0.000 1.001 42 D CB 2.002 42.803 40.800 0.001 0.000 1.364 42 D HN 0.025 nan 8.370 nan 0.000 0.577 43 P HA 0.017 nan 4.420 nan 0.000 0.226 43 P C 0.665 177.946 177.300 -0.032 0.000 1.153 43 P CA 0.535 63.620 63.100 -0.025 0.000 0.777 43 P CB 0.517 32.196 31.700 -0.034 0.000 0.794 44 D N -1.421 118.963 120.400 -0.027 0.000 2.277 44 D HA -0.060 4.593 4.640 0.021 0.000 0.208 44 D C 0.744 177.028 176.300 -0.025 0.000 0.962 44 D CA 0.588 54.572 54.000 -0.027 0.000 0.865 44 D CB -0.751 40.035 40.800 -0.023 0.000 0.939 44 D HN 0.092 nan 8.370 nan 0.000 0.510 45 N N 1.511 120.197 118.700 -0.023 0.000 2.394 45 N HA -0.060 4.693 4.740 0.021 0.000 0.288 45 N C 1.058 176.550 175.510 -0.030 0.000 1.272 45 N CA 0.311 53.348 53.050 -0.022 0.000 1.004 45 N CB 0.422 38.899 38.487 -0.016 0.000 1.393 45 N HN 0.190 nan 8.380 nan 0.000 0.488 46 Q N 2.901 122.683 119.800 -0.029 0.000 2.245 46 Q HA -0.103 4.250 4.340 0.021 0.000 0.201 46 Q C 2.267 178.248 176.000 -0.032 0.000 0.955 46 Q CA 1.795 57.578 55.803 -0.034 0.000 0.870 46 Q CB -0.868 27.853 28.738 -0.028 0.000 0.945 46 Q HN 0.783 nan 8.270 nan 0.000 0.461 47 K N 0.833 121.218 120.400 -0.025 0.000 2.057 47 K HA -0.094 4.239 4.320 0.021 0.000 0.207 47 K C 2.307 178.896 176.600 -0.018 0.000 1.049 47 K CA 1.921 58.196 56.287 -0.020 0.000 0.931 47 K CB -0.965 31.521 32.500 -0.022 0.000 0.714 47 K HN 0.474 nan 8.250 nan 0.000 0.440 48 K N 0.458 120.843 120.400 -0.025 0.000 2.097 48 K HA -0.043 4.290 4.320 0.021 0.000 0.205 48 K C 2.127 178.709 176.600 -0.030 0.000 1.050 48 K CA 1.600 57.876 56.287 -0.019 0.000 0.938 48 K CB -0.445 32.043 32.500 -0.019 0.000 0.718 48 K HN 0.796 nan 8.250 nan 0.000 0.442 49 V N -0.389 119.468 119.914 -0.095 0.000 3.542 49 V HA 0.223 4.356 4.120 0.021 0.000 0.296 49 V C 1.915 177.843 176.094 -0.276 0.000 1.364 49 V CA 0.960 63.121 62.300 -0.231 0.000 1.118 49 V CB -0.290 31.443 31.823 -0.149 0.000 0.972 49 V HN 0.491 nan 8.190 nan 0.000 0.430 50 S N 1.929 117.550 115.700 -0.131 0.000 2.374 50 S HA -0.339 4.144 4.470 0.021 0.000 0.227 50 S C 2.050 176.617 174.600 -0.054 0.000 1.037 50 S CA 1.947 60.111 58.200 -0.060 0.000 1.024 50 S CB -1.186 62.019 63.200 0.008 0.000 0.861 50 S HN 0.927 nan 8.310 nan 0.000 0.456 51 H N 1.588 120.658 119.070 0.001 0.000 2.423 51 H HA 0.124 4.692 4.556 0.021 0.000 0.297 51 H C 2.208 177.547 175.328 0.017 0.000 1.075 51 H CA 1.192 57.248 56.048 0.013 0.000 1.342 51 H CB -0.765 29.009 29.762 0.020 0.000 1.395 51 H HN 0.400 nan 8.280 nan 0.000 0.530 52 L N 0.128 121.066 121.223 -0.475 0.000 2.046 52 L HA -0.181 4.172 4.340 0.021 0.000 0.208 52 L C 2.652 179.467 176.870 -0.091 0.000 1.077 52 L CA 0.638 55.352 54.840 -0.210 0.000 0.747 52 L CB -0.353 41.554 42.059 -0.253 0.000 0.896 52 L HN 0.162 nan 8.230 nan 0.000 0.432 53 L N -0.128 121.034 121.223 -0.102 0.000 2.042 53 L HA -0.245 4.108 4.340 0.021 0.000 0.210 53 L C 2.440 179.299 176.870 -0.018 0.000 1.076 53 L CA 1.726 56.535 54.840 -0.052 0.000 0.749 53 L CB -0.799 41.230 42.059 -0.051 0.000 0.893 53 L HN 0.249 nan 8.230 nan 0.000 0.432 54 E N -0.692 119.507 120.200 -0.001 0.000 2.204 54 E HA -0.183 4.180 4.350 0.021 0.000 0.195 54 E C 2.250 178.868 176.600 0.030 0.000 0.990 54 E CA 0.738 57.153 56.400 0.024 0.000 0.821 54 E CB -0.191 29.538 29.700 0.049 0.000 0.750 54 E HN 0.462 nan 8.360 nan 0.000 0.477 55 L N 0.658 121.901 121.223 0.032 0.000 2.291 55 L HA -0.150 4.203 4.340 0.021 0.000 0.214 55 L C 2.266 179.153 176.870 0.029 0.000 1.120 55 L CA 0.683 55.546 54.840 0.038 0.000 0.799 55 L CB -0.278 41.810 42.059 0.049 0.000 0.925 55 L HN 0.129 nan 8.230 nan 0.000 0.446 56 Q N -0.031 119.779 119.800 0.017 0.000 2.248 56 Q HA -0.222 4.131 4.340 0.021 0.000 0.208 56 Q C 2.158 178.169 176.000 0.018 0.000 0.984 56 Q CA 1.988 57.799 55.803 0.014 0.000 0.875 56 Q CB -0.054 28.684 28.738 -0.000 0.000 0.910 56 Q HN 0.513 nan 8.270 nan 0.000 0.433 57 E N -0.030 120.182 120.200 0.020 0.000 2.150 57 E HA -0.125 4.238 4.350 0.021 0.000 0.193 57 E C 1.774 178.390 176.600 0.026 0.000 0.985 57 E CA 0.766 57.178 56.400 0.021 0.000 0.814 57 E CB -0.267 29.446 29.700 0.022 0.000 0.752 57 E HN 0.297 nan 8.360 nan 0.000 0.466 58 L N -0.629 120.613 121.223 0.032 0.000 2.376 58 L HA 0.309 4.662 4.340 0.021 0.000 0.219 58 L C 1.410 178.305 176.870 0.041 0.000 1.133 58 L CA 1.505 56.367 54.840 0.037 0.000 0.816 58 L CB -0.960 41.124 42.059 0.043 0.000 0.933 58 L HN 0.408 nan 8.230 nan 0.000 0.449 59 G N -2.012 106.812 108.800 0.040 0.000 2.404 59 G HA2 -0.044 3.928 3.960 0.021 0.000 0.253 59 G HA3 -0.044 3.928 3.960 0.021 0.000 0.253 59 G C -1.464 173.463 174.900 0.045 0.000 1.253 59 G CA -0.519 44.606 45.100 0.043 0.000 0.917 59 G HN -0.165 nan 8.290 nan 0.000 0.480 60 D N 0.962 121.395 120.400 0.055 0.000 2.498 60 D HA 0.433 5.086 4.640 0.021 0.000 0.229 60 D C -0.441 175.903 176.300 0.073 0.000 1.188 60 D CA -0.075 53.959 54.000 0.057 0.000 1.028 60 D CB 0.303 41.139 40.800 0.060 0.000 1.087 60 D HN 0.380 nan 8.370 nan 0.000 0.510 61 L N 3.151 124.408 121.223 0.057 0.000 2.307 61 L HA 0.485 4.838 4.340 0.021 0.000 0.284 61 L C -0.762 176.135 176.870 0.044 0.000 1.023 61 L CA -0.368 54.511 54.840 0.064 0.000 0.810 61 L CB 1.214 43.301 42.059 0.047 0.000 1.231 61 L HN 0.048 nan 8.230 nan 0.000 0.423 62 K N 6.179 126.626 120.400 0.078 0.000 2.397 62 K HA 0.576 4.909 4.320 0.021 0.000 0.253 62 K C -1.346 175.272 176.600 0.030 0.000 0.932 62 K CA -0.537 55.745 56.287 -0.008 0.000 0.795 62 K CB 2.303 34.812 32.500 0.015 0.000 1.159 62 K HN 0.503 nan 8.250 nan 0.000 0.424 63 I N 3.637 124.126 120.570 -0.135 0.000 2.355 63 I HA 0.338 4.521 4.170 0.021 0.000 0.288 63 I C -0.928 175.101 176.117 -0.146 0.000 0.999 63 I CA -0.643 60.640 61.300 -0.028 0.000 1.163 63 I CB 0.582 38.556 38.000 -0.042 0.000 1.316 63 I HN 0.367 nan 8.210 nan 0.000 0.454 64 F N 3.686 123.633 119.950 -0.005 0.000 2.480 64 F HA 0.514 5.054 4.527 0.021 0.000 0.329 64 F C 0.567 176.341 175.800 -0.043 0.000 1.091 64 F CA -0.817 57.168 58.000 -0.025 0.000 0.972 64 F CB 1.460 40.444 39.000 -0.026 0.000 1.150 64 F HN 0.220 nan 8.300 nan 0.000 0.467 65 R N 1.729 122.290 120.500 0.101 0.000 2.347 65 R HA 0.831 5.184 4.340 0.021 0.000 0.304 65 R C -0.744 175.530 176.300 -0.044 0.000 1.072 65 R CA -0.096 56.017 56.100 0.021 0.000 0.980 65 R CB 0.021 30.317 30.300 -0.007 0.000 0.986 65 R HN 0.990 nan 8.270 nan 0.000 0.448 66 A N 2.878 125.628 122.820 -0.116 0.000 2.606 66 A HA 0.601 4.933 4.320 0.021 0.000 0.293 66 A C -1.571 175.865 177.584 -0.247 0.000 1.082 66 A CA -0.728 51.094 52.037 -0.358 0.000 0.685 66 A CB 2.162 20.739 19.000 -0.704 0.000 1.284 66 A HN 0.799 nan 8.150 nan 0.000 0.408 67 D N 0.956 121.180 120.400 -0.293 0.000 2.896 67 D HA 0.410 5.062 4.640 0.021 0.000 0.241 67 D C 0.613 177.009 176.300 0.160 0.000 1.188 67 D CA -0.459 53.526 54.000 -0.024 0.000 0.879 67 D CB 1.892 42.680 40.800 -0.019 0.000 1.553 67 D HN 0.387 nan 8.370 nan 0.000 0.515 68 L N 1.929 123.310 121.223 0.262 0.000 2.191 68 L HA -0.159 4.193 4.340 0.021 0.000 0.212 68 L C 2.381 179.353 176.870 0.170 0.000 1.103 68 L CA 1.594 56.598 54.840 0.273 0.000 0.769 68 L CB -0.355 41.801 42.059 0.161 0.000 0.908 68 L HN 0.542 nan 8.230 nan 0.000 0.438 69 T N -4.629 109.996 114.554 0.118 0.000 2.985 69 T HA -0.148 4.215 4.350 0.021 0.000 0.266 69 T C 1.497 176.241 174.700 0.072 0.000 1.076 69 T CA 0.912 63.056 62.100 0.073 0.000 1.135 69 T CB -0.104 68.795 68.868 0.051 0.000 0.890 69 T HN 0.227 nan 8.240 nan 0.000 0.480 70 D N 1.747 122.200 120.400 0.088 0.000 2.087 70 D HA -0.138 4.515 4.640 0.021 0.000 0.201 70 D C 1.236 177.584 176.300 0.079 0.000 0.980 70 D CA 1.689 55.721 54.000 0.053 0.000 0.849 70 D CB -0.286 40.508 40.800 -0.011 0.000 1.001 70 D HN 0.520 nan 8.370 nan 0.000 0.452 71 E N -1.448 118.852 120.200 0.166 0.000 3.435 71 E HA -0.170 4.193 4.350 0.021 0.000 0.312 71 E C 0.087 176.752 176.600 0.108 0.000 0.869 71 E CA 0.336 56.848 56.400 0.187 0.000 1.112 71 E CB -1.423 28.330 29.700 0.088 0.000 1.561 71 E HN 0.483 nan 8.360 nan 0.000 0.417 72 L N -0.918 120.336 121.223 0.052 0.000 3.679 72 L HA 0.105 4.457 4.340 0.021 0.000 0.342 72 L C 1.852 178.694 176.870 -0.047 0.000 1.170 72 L CA 0.638 55.487 54.840 0.015 0.000 1.221 72 L CB 0.188 42.249 42.059 0.004 0.000 1.654 72 L HN 0.083 nan 8.230 nan 0.000 0.628 73 S N 0.186 115.808 115.700 -0.131 0.000 2.423 73 S HA -0.027 4.456 4.470 0.021 0.000 0.231 73 S C 1.474 175.773 174.600 -0.502 0.000 1.014 73 S CA 1.067 59.054 58.200 -0.356 0.000 0.965 73 S CB -0.345 62.512 63.200 -0.573 0.000 0.785 73 S HN 0.289 nan 8.310 nan 0.000 0.495 74 F N 2.183 122.095 119.950 -0.064 0.000 2.776 74 F HA 0.319 4.857 4.527 0.019 0.000 0.300 74 F C 2.735 178.466 175.800 -0.114 0.000 1.116 74 F CA 0.318 58.258 58.000 -0.099 0.000 1.375 74 F CB -0.881 38.055 39.000 -0.106 0.000 1.109 74 F HN 0.344 nan 8.300 nan 0.000 0.585 75 E N 0.760 120.969 120.200 0.015 0.000 2.106 75 E HA -0.039 4.324 4.350 0.021 0.000 0.192 75 E C 2.285 178.847 176.600 -0.062 0.000 0.984 75 E CA 1.226 57.624 56.400 -0.004 0.000 0.806 75 E CB -0.902 28.800 29.700 0.002 0.000 0.750 75 E HN 0.356 nan 8.360 nan 0.000 0.458 76 A N 1.184 123.940 122.820 -0.106 0.000 1.840 76 A HA 0.026 4.359 4.320 0.021 0.000 0.214 76 A C 0.500 177.810 177.584 -0.457 0.000 1.198 76 A CA 1.563 53.509 52.037 -0.152 0.000 0.608 76 A CB -1.061 17.930 19.000 -0.015 0.000 0.839 76 A HN 0.458 nan 8.150 nan 0.000 0.443 77 P HA -0.111 nan 4.420 nan 0.000 0.221 77 P C 1.168 178.208 177.300 -0.435 0.000 1.145 77 P CA 1.039 63.450 63.100 -1.148 0.000 0.795 77 P CB -0.106 31.124 31.700 -0.784 0.000 0.775 78 I N -1.002 119.440 120.570 -0.214 0.000 3.228 78 I HA 0.048 4.231 4.170 0.021 0.000 0.279 78 I C 1.141 177.217 176.117 -0.069 0.000 1.221 78 I CA -0.213 61.036 61.300 -0.085 0.000 1.458 78 I CB -0.368 37.618 38.000 -0.024 0.000 1.105 78 I HN -0.177 nan 8.210 nan 0.000 0.445 79 A N 0.997 123.767 122.820 -0.083 0.000 2.584 79 A HA 0.284 4.617 4.320 0.021 0.000 0.239 79 A C 1.545 179.115 177.584 -0.024 0.000 1.043 79 A CA 0.893 52.905 52.037 -0.042 0.000 0.756 79 A CB -0.588 18.394 19.000 -0.030 0.000 0.963 79 A HN 0.737 nan 8.150 nan 0.000 0.511 80 G N 0.897 109.688 108.800 -0.015 0.000 2.212 80 G HA2 -0.297 3.676 3.960 0.021 0.000 0.266 80 G HA3 -0.297 3.676 3.960 0.021 0.000 0.266 80 G C 0.490 175.382 174.900 -0.013 0.000 0.978 80 G CA 0.433 45.528 45.100 -0.008 0.000 0.632 80 G HN 1.192 nan 8.290 nan 0.000 0.537 81 C N 1.239 120.529 119.300 -0.018 0.000 2.539 81 C HA 0.501 4.973 4.460 0.021 0.000 0.392 81 C C 1.578 176.517 174.990 -0.085 0.000 1.269 81 C CA -0.066 58.942 59.018 -0.016 0.000 2.250 81 C CB 1.054 28.801 27.740 0.013 0.000 2.584 81 C HN 0.460 nan 8.230 nan 0.000 0.589 82 D N 0.203 120.500 120.400 -0.173 0.000 2.213 82 D HA 0.081 4.734 4.640 0.021 0.000 0.205 82 D C -0.169 175.808 176.300 -0.539 0.000 0.961 82 D CA 1.394 55.129 54.000 -0.443 0.000 0.853 82 D CB 0.192 40.582 40.800 -0.682 0.000 0.967 82 D HN 0.417 nan 8.370 nan 0.000 0.496 83 F N 0.073 120.011 119.950 -0.021 0.000 2.565 83 F HA 0.389 4.928 4.527 0.021 0.000 0.313 83 F C -0.166 175.527 175.800 -0.179 0.000 1.091 83 F CA -1.306 56.586 58.000 -0.181 0.000 0.915 83 F CB 1.971 40.810 39.000 -0.268 0.000 1.208 83 F HN -0.448 nan 8.300 nan 0.000 0.453 84 V N 3.511 123.368 119.914 -0.094 0.000 2.444 84 V HA 0.459 4.591 4.120 0.021 0.000 0.294 84 V C -0.974 174.981 176.094 -0.231 0.000 1.022 84 V CA -0.877 61.382 62.300 -0.069 0.000 0.850 84 V CB 1.513 33.307 31.823 -0.048 0.000 0.992 84 V HN 0.490 nan 8.190 nan 0.000 0.426 85 F N 3.522 123.502 119.950 0.051 0.000 2.444 85 F HA 0.650 5.189 4.527 0.020 0.000 0.342 85 F C 0.019 175.873 175.800 0.090 0.000 1.121 85 F CA -0.387 57.641 58.000 0.047 0.000 0.997 85 F CB 1.433 40.439 39.000 0.010 0.000 1.130 85 F HN 0.613 nan 8.300 nan 0.000 0.454 86 H N 1.886 121.020 119.070 0.107 0.000 2.667 86 H HA 0.608 5.176 4.556 0.020 0.000 0.353 86 H C -1.659 173.696 175.328 0.045 0.000 1.072 86 H CA -1.000 55.068 56.048 0.034 0.000 1.214 86 H CB 1.626 31.343 29.762 -0.076 0.000 1.600 86 H HN 0.344 nan 8.280 nan 0.000 0.527 87 V N 5.864 125.597 119.914 -0.302 0.000 2.353 87 V HA 0.298 4.431 4.120 0.021 0.000 0.264 87 V C 1.376 177.130 176.094 -0.566 0.000 1.049 87 V CA 0.405 62.507 62.300 -0.330 0.000 0.896 87 V CB 0.103 31.849 31.823 -0.129 0.000 1.025 87 V HN 1.040 nan 8.190 nan 0.000 0.475 88 A N 4.228 126.759 122.820 -0.481 0.000 1.969 88 A HA -0.030 4.303 4.320 0.021 0.000 0.218 88 A C 1.447 178.947 177.584 -0.140 0.000 1.169 88 A CA 1.598 53.441 52.037 -0.324 0.000 0.635 88 A CB -0.150 18.744 19.000 -0.177 0.000 0.810 88 A HN 0.837 nan 8.150 nan 0.000 0.445 89 T N -1.025 113.462 114.554 -0.112 0.000 3.401 89 T HA 0.499 4.862 4.350 0.021 0.000 0.341 89 T C -2.869 171.781 174.700 -0.082 0.000 1.674 89 T CA -1.734 60.320 62.100 -0.077 0.000 1.600 89 T CB 0.952 69.780 68.868 -0.068 0.000 0.974 89 T HN 0.158 nan 8.240 nan 0.000 0.672 90 P HA 0.327 nan 4.420 nan 0.000 0.274 90 P C 0.024 177.260 177.300 -0.106 0.000 1.237 90 P CA -0.443 62.641 63.100 -0.028 0.000 0.793 90 P CB 0.963 32.703 31.700 0.066 0.000 0.977 91 V N 3.452 123.303 119.914 -0.105 0.000 2.555 91 V HA 0.046 4.179 4.120 0.021 0.000 0.286 91 V C 0.922 176.797 176.094 -0.364 0.000 1.044 91 V CA -0.057 62.109 62.300 -0.224 0.000 1.026 91 V CB -0.597 31.163 31.823 -0.105 0.000 0.981 91 V HN 0.543 nan 8.190 nan 0.000 0.480 92 H N 3.680 122.534 119.070 -0.359 0.000 2.603 92 H HA 0.518 5.084 4.556 0.017 0.000 0.370 92 H C -0.239 174.716 175.328 -0.621 0.000 1.225 92 H CA -0.596 55.231 56.048 -0.369 0.000 1.410 92 H CB 0.493 30.189 29.762 -0.109 0.000 1.495 92 H HN 0.457 nan 8.280 nan 0.000 0.602 104 K N 0.831 121.252 120.400 0.035 0.000 2.116 104 K HA 0.012 4.345 4.320 0.021 0.000 0.203 104 K C -0.542 176.077 176.600 0.032 0.000 1.052 104 K CA 1.629 57.934 56.287 0.031 0.000 0.952 104 K CB -0.589 31.929 32.500 0.030 0.000 0.729 104 K HN 0.574 nan 8.250 nan 0.000 0.446 105 P HA -0.188 nan 4.420 nan 0.000 0.216 105 P C 0.881 178.212 177.300 0.052 0.000 1.153 105 P CA 1.818 64.947 63.100 0.048 0.000 0.858 105 P CB -0.000 31.736 31.700 0.060 0.000 0.789 106 A N -0.796 122.055 122.820 0.052 0.000 1.898 106 A HA -0.161 4.171 4.320 0.021 0.000 0.216 106 A C 2.263 179.867 177.584 0.034 0.000 1.181 106 A CA 1.282 53.351 52.037 0.055 0.000 0.620 106 A CB -1.611 17.411 19.000 0.037 0.000 0.819 106 A HN 0.179 nan 8.150 nan 0.000 0.442 107 I N -0.637 119.943 120.570 0.016 0.000 2.208 107 I HA -0.302 3.881 4.170 0.021 0.000 0.245 107 I C 2.615 178.714 176.117 -0.031 0.000 1.097 107 I CA 2.126 63.423 61.300 -0.005 0.000 1.363 107 I CB -0.157 37.846 38.000 0.005 0.000 1.051 107 I HN 0.580 nan 8.210 nan 0.000 0.413 108 Q N 0.428 120.218 119.800 -0.016 0.000 2.096 108 Q HA -0.126 4.227 4.340 0.021 0.000 0.197 108 Q C 2.122 178.086 176.000 -0.061 0.000 0.964 108 Q CA 1.518 57.302 55.803 -0.032 0.000 0.838 108 Q CB -0.255 28.482 28.738 -0.001 0.000 0.906 108 Q HN 0.604 nan 8.270 nan 0.000 0.444 109 G N 0.545 109.327 108.800 -0.031 0.000 2.440 109 G HA2 -0.226 3.747 3.960 0.021 0.000 0.218 109 G HA3 -0.226 3.747 3.960 0.021 0.000 0.218 109 G C 1.424 176.187 174.900 -0.228 0.000 1.154 109 G CA 1.084 46.133 45.100 -0.086 0.000 0.767 109 G HN 0.290 nan 8.290 nan 0.000 0.552 110 V N 0.436 120.281 119.914 -0.115 0.000 2.358 110 V HA -0.140 3.992 4.120 0.021 0.000 0.246 110 V C 3.022 178.925 176.094 -0.319 0.000 1.047 110 V CA 1.469 63.680 62.300 -0.147 0.000 1.035 110 V CB -0.158 31.627 31.823 -0.063 0.000 0.658 110 V HN 0.264 nan 8.190 nan 0.000 0.452 111 V N 0.451 120.166 119.914 -0.331 0.000 2.453 111 V HA -0.174 3.959 4.120 0.021 0.000 0.247 111 V C 2.283 178.077 176.094 -0.501 0.000 1.048 111 V CA 1.812 63.792 62.300 -0.534 0.000 1.049 111 V CB -0.859 30.752 31.823 -0.353 0.000 0.672 111 V HN 0.523 nan 8.190 nan 0.000 0.457 112 N N 0.495 118.999 118.700 -0.327 0.000 2.106 112 N HA -0.110 4.643 4.740 0.021 0.000 0.188 112 N C 1.824 177.126 175.510 -0.346 0.000 1.029 112 N CA 1.341 54.244 53.050 -0.244 0.000 0.848 112 N CB -0.605 37.815 38.487 -0.112 0.000 1.007 112 N HN 0.332 nan 8.380 nan 0.000 0.423 113 V N 1.548 121.111 119.914 -0.584 0.000 2.332 113 V HA -0.202 3.931 4.120 0.021 0.000 0.248 113 V C 2.252 178.124 176.094 -0.370 0.000 1.055 113 V CA 1.442 63.333 62.300 -0.680 0.000 1.038 113 V CB -0.445 30.859 31.823 -0.865 0.000 0.651 113 V HN 0.299 nan 8.190 nan 0.000 0.450 114 M N -0.963 118.411 119.600 -0.376 0.000 2.254 114 M HA -0.147 4.345 4.480 0.021 0.000 0.265 114 M C 2.241 178.487 176.300 -0.090 0.000 1.066 114 M CA 1.594 56.736 55.300 -0.263 0.000 1.123 114 M CB -0.401 31.945 32.600 -0.425 0.000 1.388 114 M HN 0.233 nan 8.290 nan 0.000 0.425 115 K N 0.640 120.922 120.400 -0.197 0.000 2.002 115 K HA -0.113 4.220 4.320 0.021 0.000 0.209 115 K C 2.154 178.792 176.600 0.064 0.000 1.048 115 K CA 1.601 57.927 56.287 0.065 0.000 0.930 115 K CB -0.346 32.157 32.500 0.006 0.000 0.714 115 K HN 0.280 nan 8.250 nan 0.000 0.438 116 A N 1.127 123.949 122.820 0.005 0.000 1.892 116 A HA -0.247 4.086 4.320 0.021 0.000 0.218 116 A C 2.433 180.031 177.584 0.024 0.000 1.188 116 A CA 1.888 53.945 52.037 0.032 0.000 0.631 116 A CB -1.217 17.822 19.000 0.066 0.000 0.822 116 A HN 0.487 nan 8.150 nan 0.000 0.447 117 C N -0.307 118.994 119.300 0.000 0.000 2.413 117 C HA -0.120 4.353 4.460 0.021 0.000 0.277 117 C C 3.222 178.237 174.990 0.041 0.000 1.265 117 C CA 1.629 60.653 59.018 0.010 0.000 1.752 117 C CB -1.700 26.036 27.740 -0.005 0.000 1.998 117 C HN 0.825 nan 8.230 nan 0.000 0.489 118 T N -0.553 114.052 114.554 0.086 0.000 2.803 118 T HA -0.214 4.149 4.350 0.021 0.000 0.269 118 T C 1.762 176.486 174.700 0.039 0.000 1.052 118 T CA 1.467 63.610 62.100 0.072 0.000 1.136 118 T CB -0.323 68.608 68.868 0.104 0.000 0.864 118 T HN 0.479 nan 8.240 nan 0.000 0.467 119 R N 1.675 122.198 120.500 0.039 0.000 2.119 119 R HA 0.423 4.776 4.340 0.021 0.000 0.222 119 R C 1.324 177.632 176.300 0.013 0.000 1.088 119 R CA 0.765 56.880 56.100 0.025 0.000 0.984 119 R CB -0.276 30.041 30.300 0.027 0.000 0.884 119 R HN 0.504 nan 8.270 nan 0.000 0.447 120 A N 0.816 123.642 122.820 0.010 0.000 2.539 120 A HA 0.375 4.708 4.320 0.021 0.000 0.306 120 A C 1.145 178.725 177.584 -0.006 0.000 1.392 120 A CA 0.104 52.139 52.037 -0.002 0.000 1.060 120 A CB 0.175 19.170 19.000 -0.008 0.000 1.134 120 A HN 0.373 nan 8.150 nan 0.000 0.542 121 K N 1.264 121.659 120.400 -0.007 0.000 2.362 121 K HA -0.085 4.248 4.320 0.021 0.000 0.200 121 K C 1.927 178.515 176.600 -0.021 0.000 1.046 121 K CA 1.885 58.165 56.287 -0.011 0.000 0.952 121 K CB -0.899 31.595 32.500 -0.009 0.000 0.753 121 K HN 1.276 nan 8.250 nan 0.000 0.466 122 S N 0.038 115.722 115.700 -0.027 0.000 2.419 122 S HA -0.016 4.466 4.470 0.021 0.000 0.233 122 S C 1.035 175.596 174.600 -0.064 0.000 1.016 122 S CA 0.640 58.813 58.200 -0.045 0.000 0.974 122 S CB -0.597 62.576 63.200 -0.044 0.000 0.786 122 S HN 0.246 nan 8.310 nan 0.000 0.492 123 V N 3.123 123.008 119.914 -0.047 0.000 2.479 123 V HA 0.133 4.266 4.120 0.021 0.000 0.281 123 V C 1.155 177.224 176.094 -0.041 0.000 1.031 123 V CA 0.022 62.291 62.300 -0.051 0.000 1.038 123 V CB 0.725 32.531 31.823 -0.027 0.000 0.981 123 V HN 0.436 nan 8.190 nan 0.000 0.478 124 K N 3.872 124.235 120.400 -0.063 0.000 2.166 124 K HA 0.173 4.506 4.320 0.021 0.000 0.201 124 K C 0.920 177.569 176.600 0.082 0.000 1.052 124 K CA 0.505 56.789 56.287 -0.004 0.000 0.969 124 K CB 0.448 32.919 32.500 -0.047 0.000 0.761 124 K HN 0.573 nan 8.250 nan 0.000 0.459 125 R N 0.492 121.077 120.500 0.142 0.000 2.594 125 R HA 0.257 4.610 4.340 0.021 0.000 0.265 125 R C -1.892 174.415 176.300 0.011 0.000 1.070 125 R CA -0.439 55.725 56.100 0.106 0.000 0.909 125 R CB 1.873 32.260 30.300 0.144 0.000 1.243 125 R HN -0.177 nan 8.270 nan 0.000 0.455 126 V N 4.969 124.841 119.914 -0.069 0.000 2.483 126 V HA 0.521 4.653 4.120 0.021 0.000 0.295 126 V C -0.446 175.527 176.094 -0.202 0.000 1.035 126 V CA -0.696 61.519 62.300 -0.143 0.000 0.896 126 V CB 1.586 33.343 31.823 -0.109 0.000 0.986 126 V HN 0.555 nan 8.190 nan 0.000 0.447 127 I N 5.614 126.018 120.570 -0.277 0.000 2.411 127 I HA 0.452 4.635 4.170 0.021 0.000 0.284 127 I C -0.598 175.481 176.117 -0.062 0.000 1.012 127 I CA -0.192 60.979 61.300 -0.215 0.000 1.119 127 I CB 1.582 39.383 38.000 -0.331 0.000 1.261 127 I HN 0.445 nan 8.210 nan 0.000 0.448 128 L N 6.271 127.444 121.223 -0.083 0.000 2.307 128 L HA 0.662 5.015 4.340 0.021 0.000 0.284 128 L C -0.153 176.700 176.870 -0.029 0.000 1.023 128 L CA 0.296 55.100 54.840 -0.060 0.000 0.810 128 L CB 1.606 43.578 42.059 -0.145 0.000 1.231 128 L HN 0.579 nan 8.230 nan 0.000 0.423 129 T N 3.284 117.849 114.554 0.018 0.000 2.744 129 T HA 0.526 4.889 4.350 0.021 0.000 0.291 129 T C -0.395 174.287 174.700 -0.030 0.000 0.957 129 T CA -0.350 61.791 62.100 0.069 0.000 1.002 129 T CB 0.727 69.706 68.868 0.185 0.000 0.919 129 T HN 0.582 nan 8.240 nan 0.000 0.468 130 S N 2.279 117.969 115.700 -0.016 0.000 2.603 130 S HA 0.612 5.095 4.470 0.021 0.000 0.274 130 S C -1.147 173.458 174.600 0.008 0.000 1.168 130 S CA -0.654 57.534 58.200 -0.020 0.000 0.963 130 S CB 1.287 64.475 63.200 -0.020 0.000 1.078 130 S HN 0.622 nan 8.310 nan 0.000 0.477 131 S N 3.474 119.174 115.700 0.001 0.000 2.677 131 S HA 0.635 5.118 4.470 0.021 0.000 0.283 131 S C 0.858 175.462 174.600 0.007 0.000 1.159 131 S CA 0.027 58.234 58.200 0.012 0.000 1.001 131 S CB 1.152 64.355 63.200 0.005 0.000 1.032 131 S HN 1.104 nan 8.310 nan 0.000 0.487 132 A N 4.406 127.244 122.820 0.030 0.000 2.024 132 A HA 0.127 4.460 4.320 0.021 0.000 0.220 132 A C 2.228 179.813 177.584 0.002 0.000 1.164 132 A CA 1.928 53.983 52.037 0.030 0.000 0.643 132 A CB -0.995 18.047 19.000 0.071 0.000 0.806 132 A HN 1.282 nan 8.150 nan 0.000 0.451 133 A N -0.185 122.635 122.820 -0.001 0.000 1.933 133 A HA 0.178 4.511 4.320 0.021 0.000 0.218 133 A C 2.449 180.003 177.584 -0.050 0.000 1.175 133 A CA 1.891 53.911 52.037 -0.028 0.000 0.628 133 A CB -0.837 18.155 19.000 -0.012 0.000 0.814 133 A HN 1.017 nan 8.150 nan 0.000 0.444 134 A N -0.512 122.279 122.820 -0.048 0.000 1.930 134 A HA 0.075 4.407 4.320 0.021 0.000 0.217 134 A C 2.181 179.695 177.584 -0.116 0.000 1.175 134 A CA 1.545 53.534 52.037 -0.080 0.000 0.627 134 A CB -0.805 18.150 19.000 -0.074 0.000 0.815 134 A HN 0.367 nan 8.150 nan 0.000 0.443 135 V N -0.142 119.717 119.914 -0.090 0.000 2.287 135 V HA -0.253 3.879 4.120 0.021 0.000 0.248 135 V C 2.720 178.758 176.094 -0.094 0.000 1.053 135 V CA 2.555 64.800 62.300 -0.092 0.000 1.027 135 V CB -1.444 30.351 31.823 -0.045 0.000 0.646 135 V HN 0.585 nan 8.190 nan 0.000 0.447 136 T N 0.187 114.689 114.554 -0.086 0.000 2.746 136 T HA -0.106 4.257 4.350 0.021 0.000 0.267 136 T C 1.843 176.477 174.700 -0.110 0.000 1.039 136 T CA 1.718 63.756 62.100 -0.104 0.000 1.142 136 T CB -0.310 68.487 68.868 -0.118 0.000 0.866 136 T HN 0.338 nan 8.240 nan 0.000 0.444 137 I N 1.583 122.088 120.570 -0.107 0.000 2.208 137 I HA -0.212 3.970 4.170 0.021 0.000 0.245 137 I C 2.425 178.476 176.117 -0.110 0.000 1.097 137 I CA 0.977 62.212 61.300 -0.107 0.000 1.363 137 I CB -0.356 37.585 38.000 -0.097 0.000 1.051 137 I HN 0.160 nan 8.210 nan 0.000 0.413 138 N N 0.634 119.246 118.700 -0.148 0.000 2.069 138 N HA -0.212 4.541 4.740 0.021 0.000 0.191 138 N C 1.866 177.359 175.510 -0.029 0.000 1.031 138 N CA 1.400 54.361 53.050 -0.148 0.000 0.852 138 N CB -0.355 37.897 38.487 -0.392 0.000 1.018 138 N HN 0.480 nan 8.380 nan 0.000 0.423 139 Q N 0.204 119.977 119.800 -0.044 0.000 2.123 139 Q HA 0.076 4.429 4.340 0.021 0.000 0.199 139 Q C 2.161 178.147 176.000 -0.023 0.000 0.966 139 Q CA 0.550 56.345 55.803 -0.013 0.000 0.845 139 Q CB -0.070 28.646 28.738 -0.037 0.000 0.907 139 Q HN 0.319 nan 8.270 nan 0.000 0.439 140 L N 0.714 121.895 121.223 -0.070 0.000 2.127 140 L HA -0.164 4.189 4.340 0.021 0.000 0.211 140 L C 1.086 177.895 176.870 -0.101 0.000 1.089 140 L CA 0.648 55.420 54.840 -0.113 0.000 0.757 140 L CB -0.045 41.919 42.059 -0.158 0.000 0.899 140 L HN 0.187 nan 8.230 nan 0.000 0.434 141 D N 0.325 120.714 120.400 -0.019 0.000 3.110 141 D HA 0.171 4.824 4.640 0.021 0.000 0.254 141 D C 0.554 176.970 176.300 0.194 0.000 1.283 141 D CA -0.013 54.045 54.000 0.097 0.000 0.944 141 D CB -0.017 40.830 40.800 0.079 0.000 1.066 141 D HN 0.128 nan 8.370 nan 0.000 0.496 142 G N -0.349 108.582 108.800 0.219 0.000 2.574 142 G HA2 0.522 4.495 3.960 0.021 0.000 0.248 142 G HA3 0.522 4.495 3.960 0.021 0.000 0.248 142 G C -0.211 174.796 174.900 0.177 0.000 1.422 142 G CA -0.250 44.956 45.100 0.176 0.000 1.051 142 G HN 0.263 nan 8.290 nan 0.000 0.560 143 T N -1.805 112.814 114.554 0.108 0.000 2.883 143 T HA 0.526 4.889 4.350 0.021 0.000 0.301 143 T C 0.484 175.213 174.700 0.047 0.000 1.158 143 T CA 0.771 62.903 62.100 0.053 0.000 1.007 143 T CB 1.484 70.369 68.868 0.029 0.000 1.186 143 T HN 1.878 nan 8.240 nan 0.000 0.499 144 G N 1.654 110.466 108.800 0.021 0.000 2.295 144 G HA2 -0.209 3.763 3.960 0.021 0.000 0.287 144 G HA3 -0.209 3.763 3.960 0.021 0.000 0.287 144 G C -0.181 174.747 174.900 0.047 0.000 1.055 144 G CA -0.055 45.058 45.100 0.022 0.000 0.922 144 G HN 0.607 nan 8.290 nan 0.000 0.503 145 L N -0.057 121.210 121.223 0.074 0.000 2.319 145 L HA 0.441 4.793 4.340 0.021 0.000 0.280 145 L C 0.825 177.754 176.870 0.098 0.000 1.099 145 L CA -0.777 54.136 54.840 0.121 0.000 0.828 145 L CB 1.674 43.874 42.059 0.235 0.000 1.150 145 L HN -0.006 nan 8.230 nan 0.000 0.442 146 V N 5.255 125.220 119.914 0.084 0.000 2.389 146 V HA 0.209 4.342 4.120 0.021 0.000 0.264 146 V C 0.225 176.373 176.094 0.089 0.000 1.049 146 V CA -0.380 61.956 62.300 0.061 0.000 0.932 146 V CB 1.242 33.092 31.823 0.044 0.000 1.011 146 V HN 0.411 nan 8.190 nan 0.000 0.475 147 V N 5.716 125.673 119.914 0.072 0.000 2.483 147 V HA 0.616 4.749 4.120 0.021 0.000 0.295 147 V C -0.173 175.942 176.094 0.034 0.000 1.035 147 V CA -0.458 61.900 62.300 0.096 0.000 0.896 147 V CB 1.960 33.808 31.823 0.042 0.000 0.986 147 V HN 1.085 nan 8.190 nan 0.000 0.447 148 D N 2.113 122.551 120.400 0.062 0.000 2.837 148 D HA 0.322 4.975 4.640 0.021 0.000 0.294 148 D C 0.441 176.766 176.300 0.042 0.000 1.158 148 D CA -0.660 53.358 54.000 0.030 0.000 1.073 148 D CB 0.885 41.708 40.800 0.038 0.000 1.419 148 D HN 0.243 nan 8.370 nan 0.000 0.584 149 E N -1.247 118.972 120.200 0.032 0.000 2.338 149 E HA 0.055 4.418 4.350 0.021 0.000 0.197 149 E C 1.452 178.097 176.600 0.075 0.000 1.007 149 E CA 2.294 58.715 56.400 0.036 0.000 0.849 149 E CB -0.200 29.512 29.700 0.021 0.000 0.774 149 E HN 0.535 nan 8.360 nan 0.000 0.506 150 K N -0.207 120.248 120.400 0.092 0.000 2.462 150 K HA 0.174 4.507 4.320 0.021 0.000 0.201 150 K C 1.601 178.279 176.600 0.131 0.000 1.268 150 K CA 0.361 56.710 56.287 0.103 0.000 0.933 150 K CB -0.595 31.948 32.500 0.073 0.000 1.162 150 K HN -0.082 nan 8.250 nan 0.000 0.527 151 N N 0.291 119.074 118.700 0.138 0.000 2.139 151 N HA -0.219 4.533 4.740 0.021 0.000 0.199 151 N C 1.241 176.882 175.510 0.218 0.000 1.003 151 N CA 1.812 54.959 53.050 0.161 0.000 0.892 151 N CB -0.303 38.294 38.487 0.183 0.000 1.039 151 N HN 0.723 nan 8.380 nan 0.000 0.461 152 W N 0.332 121.648 121.300 0.028 0.000 2.800 152 W HA -0.035 4.636 4.660 0.018 0.000 0.249 152 W C 0.621 177.151 176.519 0.018 0.000 1.294 152 W CA 0.912 58.274 57.345 0.028 0.000 1.402 152 W CB 0.356 29.832 29.460 0.026 0.000 1.126 152 W HN 0.105 nan 8.180 nan 0.000 0.652 153 T N -1.139 113.483 114.554 0.113 0.000 3.221 153 T HA -0.015 4.348 4.350 0.021 0.000 0.250 153 T C -0.247 174.479 174.700 0.044 0.000 0.988 153 T CA 0.035 62.158 62.100 0.038 0.000 1.163 153 T CB -0.330 68.588 68.868 0.083 0.000 1.098 153 T HN -0.282 nan 8.240 nan 0.000 0.422 154 D N 2.970 123.413 120.400 0.072 0.000 2.482 154 D HA 0.177 4.830 4.640 0.021 0.000 0.244 154 D C 0.320 176.650 176.300 0.051 0.000 1.242 154 D CA 0.064 54.105 54.000 0.069 0.000 1.097 154 D CB -0.253 40.588 40.800 0.067 0.000 1.109 154 D HN 0.246 nan 8.370 nan 0.000 0.510 164 P HA 0.557 nan 4.420 nan 0.000 0.275 164 P C -0.145 177.016 177.300 -0.232 0.000 1.227 164 P CA 0.332 63.341 63.100 -0.151 0.000 0.781 164 P CB 0.222 31.814 31.700 -0.181 0.000 0.906 165 T N 0.390 114.813 114.554 -0.219 0.000 2.919 165 T HA 0.490 4.853 4.350 0.021 0.000 0.282 165 T C -0.723 173.788 174.700 -0.316 0.000 1.020 165 T CA -0.858 61.075 62.100 -0.278 0.000 0.994 165 T CB 0.421 69.252 68.868 -0.063 0.000 1.180 165 T HN 0.245 nan 8.240 nan 0.000 0.566 166 W N 0.194 121.446 121.300 -0.081 0.000 2.223 166 W HA 0.439 5.113 4.660 0.022 0.000 0.334 166 W C 0.961 177.370 176.519 -0.183 0.000 1.334 166 W CA 0.377 57.613 57.345 -0.181 0.000 1.246 166 W CB 0.573 29.988 29.460 -0.076 0.000 1.184 166 W HN 0.758 nan 8.180 nan 0.000 0.563 167 G N 2.710 111.442 108.800 -0.112 0.000 4.864 167 G HA2 0.195 4.167 3.960 0.021 0.000 0.280 167 G HA3 0.195 4.167 3.960 0.021 0.000 0.280 167 G C -1.244 173.605 174.900 -0.085 0.000 1.239 167 G CA -0.573 44.481 45.100 -0.077 0.000 0.951 167 G HN 0.362 nan 8.290 nan 0.000 0.583 168 Y N 0.894 121.265 120.300 0.118 0.000 2.569 168 Y HA 0.173 4.736 4.550 0.022 0.000 0.332 168 Y C -0.997 174.930 175.900 0.045 0.000 1.120 168 Y CA -1.773 56.371 58.100 0.073 0.000 1.416 168 Y CB 1.085 39.575 38.460 0.049 0.000 1.210 168 Y HN 0.173 nan 8.280 nan 0.000 0.528 169 P HA -0.259 nan 4.420 nan 0.000 0.217 169 P C 1.051 178.407 177.300 0.093 0.000 1.148 169 P CA 2.200 65.358 63.100 0.098 0.000 0.828 169 P CB 0.258 32.005 31.700 0.078 0.000 0.783 170 A N -1.415 121.464 122.820 0.099 0.000 2.167 170 A HA 0.064 4.396 4.320 0.021 0.000 0.214 170 A C 1.199 178.821 177.584 0.062 0.000 1.151 170 A CA 0.430 52.503 52.037 0.059 0.000 0.735 170 A CB -0.807 18.207 19.000 0.024 0.000 0.802 170 A HN 0.136 nan 8.150 nan 0.000 0.467 171 S N 0.685 116.447 115.700 0.102 0.000 2.585 171 S HA 0.280 4.763 4.470 0.021 0.000 0.273 171 S C 0.013 174.667 174.600 0.089 0.000 1.339 171 S CA -0.183 58.074 58.200 0.096 0.000 1.028 171 S CB 0.683 63.971 63.200 0.146 0.000 0.906 171 S HN 0.427 nan 8.310 nan 0.000 0.528 172 K N 2.358 122.809 120.400 0.084 0.000 2.213 172 K HA 0.283 4.616 4.320 0.021 0.000 0.270 172 K C 0.569 177.223 176.600 0.091 0.000 1.002 172 K CA -0.457 55.892 56.287 0.103 0.000 0.868 172 K CB 1.097 33.670 32.500 0.122 0.000 1.093 172 K HN 0.769 nan 8.250 nan 0.000 0.454 173 T N -0.354 114.248 114.554 0.080 0.000 2.726 173 T HA 0.060 4.422 4.350 0.021 0.000 0.294 173 T C 1.316 176.054 174.700 0.063 0.000 1.013 173 T CA -0.649 61.487 62.100 0.062 0.000 0.996 173 T CB 0.433 69.325 68.868 0.039 0.000 1.016 173 T HN 0.228 nan 8.240 nan 0.000 0.529 174 L N 1.189 122.443 121.223 0.052 0.000 2.109 174 L HA 0.161 4.513 4.340 0.021 0.000 0.207 174 L C 3.048 179.942 176.870 0.039 0.000 1.086 174 L CA 1.900 56.771 54.840 0.051 0.000 0.760 174 L CB -2.011 40.075 42.059 0.044 0.000 0.910 174 L HN 0.978 nan 8.230 nan 0.000 0.437 175 A N -0.631 122.203 122.820 0.023 0.000 1.903 175 A HA -0.318 4.015 4.320 0.021 0.000 0.219 175 A C 2.376 179.950 177.584 -0.018 0.000 1.191 175 A CA 2.222 54.258 52.037 -0.001 0.000 0.638 175 A CB -0.672 18.323 19.000 -0.008 0.000 0.823 175 A HN 0.503 nan 8.150 nan 0.000 0.451 176 E N -0.398 119.805 120.200 0.005 0.000 2.077 176 E HA -0.203 4.160 4.350 0.021 0.000 0.193 176 E C 2.030 178.681 176.600 0.085 0.000 0.989 176 E CA 1.380 57.782 56.400 0.004 0.000 0.800 176 E CB -0.088 29.666 29.700 0.089 0.000 0.746 176 E HN 0.658 nan 8.360 nan 0.000 0.452 177 K N 0.144 120.625 120.400 0.135 0.000 2.057 177 K HA -0.108 4.224 4.320 0.021 0.000 0.207 177 K C 2.181 178.872 176.600 0.153 0.000 1.049 177 K CA 0.951 57.351 56.287 0.189 0.000 0.931 177 K CB -0.152 32.425 32.500 0.129 0.000 0.714 177 K HN 0.096 nan 8.250 nan 0.000 0.440 178 A N 1.798 124.667 122.820 0.081 0.000 1.892 178 A HA -0.238 4.095 4.320 0.021 0.000 0.218 178 A C 2.413 180.031 177.584 0.058 0.000 1.188 178 A CA 2.220 54.294 52.037 0.061 0.000 0.631 178 A CB -0.882 18.124 19.000 0.010 0.000 0.822 178 A HN 0.364 nan 8.150 nan 0.000 0.447 179 A N -1.497 121.293 122.820 -0.050 0.000 1.877 179 A HA -0.145 4.188 4.320 0.021 0.000 0.216 179 A C 2.034 179.561 177.584 -0.095 0.000 1.186 179 A CA 1.373 53.315 52.037 -0.157 0.000 0.620 179 A CB -0.990 17.786 19.000 -0.372 0.000 0.822 179 A HN 0.762 nan 8.150 nan 0.000 0.443 180 W N -0.014 121.329 121.300 0.071 0.000 2.358 180 W HA -0.130 4.542 4.660 0.021 0.000 0.303 180 W C 2.881 179.440 176.519 0.067 0.000 1.208 180 W CA 2.032 59.412 57.345 0.058 0.000 1.274 180 W CB -0.025 29.453 29.460 0.029 0.000 1.138 180 W HN 0.380 nan 8.180 nan 0.000 0.515 181 K N 0.055 120.630 120.400 0.291 0.000 2.057 181 K HA -0.154 4.179 4.320 0.021 0.000 0.206 181 K C 1.587 178.293 176.600 0.176 0.000 1.050 181 K CA 1.435 57.839 56.287 0.194 0.000 0.935 181 K CB -1.558 31.033 32.500 0.152 0.000 0.715 181 K HN 0.308 nan 8.250 nan 0.000 0.439 182 F N 1.389 121.364 119.950 0.042 0.000 2.126 182 F HA -0.071 4.471 4.527 0.024 0.000 0.299 182 F C 2.613 178.422 175.800 0.015 0.000 1.096 182 F CA 1.467 59.474 58.000 0.012 0.000 1.255 182 F CB -0.185 38.803 39.000 -0.020 0.000 0.997 182 F HN 0.263 nan 8.300 nan 0.000 0.479 183 A N -0.110 122.837 122.820 0.211 0.000 1.898 183 A HA -0.180 4.152 4.320 0.021 0.000 0.216 183 A C 2.044 179.668 177.584 0.067 0.000 1.181 183 A CA 1.742 53.854 52.037 0.126 0.000 0.620 183 A CB -0.855 18.229 19.000 0.140 0.000 0.819 183 A HN 0.503 nan 8.150 nan 0.000 0.442 184 E N -0.263 120.003 120.200 0.110 0.000 2.085 184 E HA -0.215 4.148 4.350 0.021 0.000 0.194 184 E C 1.916 178.507 176.600 -0.016 0.000 0.994 184 E CA 1.617 58.057 56.400 0.066 0.000 0.801 184 E CB -0.134 29.615 29.700 0.083 0.000 0.743 184 E HN 0.749 nan 8.360 nan 0.000 0.453 185 E N -0.137 120.016 120.200 -0.077 0.000 2.299 185 E HA 0.025 4.388 4.350 0.021 0.000 0.193 185 E C 0.842 177.316 176.600 -0.210 0.000 0.998 185 E CA 0.321 56.638 56.400 -0.139 0.000 0.851 185 E CB 0.278 29.883 29.700 -0.159 0.000 0.795 185 E HN 0.183 nan 8.360 nan 0.000 0.492 186 N N 0.382 118.913 118.700 -0.282 0.000 2.235 186 N HA -0.039 4.714 4.740 0.021 0.000 0.231 186 N C -0.438 174.991 175.510 -0.136 0.000 1.177 186 N CA 0.000 52.877 53.050 -0.290 0.000 0.874 186 N CB 0.803 38.933 38.487 -0.595 0.000 1.097 186 N HN -0.066 nan 8.380 nan 0.000 0.518 187 N N 0.920 119.574 118.700 -0.077 0.000 2.716 187 N HA -0.177 4.576 4.740 0.021 0.000 0.250 187 N C -0.218 175.290 175.510 -0.003 0.000 1.033 187 N CA 0.352 53.387 53.050 -0.026 0.000 0.727 187 N CB -1.907 36.565 38.487 -0.025 0.000 0.950 187 N HN 0.322 nan 8.380 nan 0.000 0.541 188 I N 0.197 120.773 120.570 0.011 0.000 2.396 188 I HA 0.225 4.408 4.170 0.021 0.000 0.292 188 I C 0.461 176.612 176.117 0.057 0.000 0.999 188 I CA -0.513 60.811 61.300 0.040 0.000 1.310 188 I CB 1.145 39.189 38.000 0.074 0.000 1.404 188 I HN 0.232 nan 8.210 nan 0.000 0.496 189 D N 7.392 127.823 120.400 0.051 0.000 2.365 189 D HA 0.234 4.887 4.640 0.021 0.000 0.237 189 D C -1.069 175.256 176.300 0.042 0.000 1.190 189 D CA -0.325 53.716 54.000 0.069 0.000 0.867 189 D CB 0.819 41.657 40.800 0.064 0.000 1.050 189 D HN 0.161 nan 8.370 nan 0.000 0.491 190 L N 5.110 126.362 121.223 0.048 0.000 2.317 190 L HA 0.575 4.928 4.340 0.021 0.000 0.281 190 L C -1.022 175.858 176.870 0.017 0.000 1.024 190 L CA -0.556 54.237 54.840 -0.079 0.000 0.810 190 L CB 1.302 43.169 42.059 -0.319 0.000 1.240 190 L HN 0.348 nan 8.230 nan 0.000 0.427 191 I N 3.234 123.781 120.570 -0.039 0.000 2.608 191 I HA 0.443 4.626 4.170 0.021 0.000 0.295 191 I C -0.380 175.731 176.117 -0.010 0.000 1.049 191 I CA -0.629 60.736 61.300 0.109 0.000 1.063 191 I CB 2.447 40.516 38.000 0.115 0.000 1.248 191 I HN 0.700 nan 8.210 nan 0.000 0.424 192 T N 2.658 117.291 114.554 0.131 0.000 2.855 192 T HA 0.731 5.094 4.350 0.021 0.000 0.281 192 T C -0.622 174.126 174.700 0.080 0.000 1.007 192 T CA -0.679 61.453 62.100 0.054 0.000 1.009 192 T CB 1.840 70.762 68.868 0.090 0.000 0.983 192 T HN 0.209 nan 8.240 nan 0.000 0.455 193 V N 3.747 123.622 119.914 -0.066 0.000 2.555 193 V HA 0.502 4.635 4.120 0.021 0.000 0.302 193 V C -0.204 175.854 176.094 -0.059 0.000 1.038 193 V CA -0.967 61.253 62.300 -0.134 0.000 0.887 193 V CB 1.604 33.072 31.823 -0.592 0.000 0.991 193 V HN 0.911 nan 8.190 nan 0.000 0.434 194 I N 6.902 127.472 120.570 0.001 0.000 2.555 194 I HA 0.346 4.529 4.170 0.021 0.000 0.275 194 I C -2.447 173.692 176.117 0.038 0.000 1.082 194 I CA -1.622 59.697 61.300 0.031 0.000 1.167 194 I CB 1.637 39.669 38.000 0.053 0.000 1.312 194 I HN 0.421 nan 8.210 nan 0.000 0.493 195 P HA 0.376 nan 4.420 nan 0.000 0.278 195 P C -0.141 177.179 177.300 0.033 0.000 1.258 195 P CA -0.103 63.025 63.100 0.047 0.000 0.811 195 P CB 1.652 33.377 31.700 0.042 0.000 1.063 196 T N -1.488 113.087 114.554 0.034 0.000 2.602 196 T HA 0.333 4.696 4.350 0.021 0.000 0.235 196 T C 0.240 174.946 174.700 0.010 0.000 0.882 196 T CA -0.731 61.379 62.100 0.017 0.000 1.123 196 T CB -0.525 68.353 68.868 0.018 0.000 1.662 196 T HN 0.184 nan 8.240 nan 0.000 0.536 197 L N 1.690 122.912 121.223 -0.001 0.000 2.698 197 L HA 0.283 4.636 4.340 0.021 0.000 0.272 197 L C -0.359 176.510 176.870 -0.003 0.000 1.154 197 L CA 0.503 55.337 54.840 -0.010 0.000 0.964 197 L CB -1.042 41.003 42.059 -0.024 0.000 1.272 197 L HN 0.499 nan 8.230 nan 0.000 0.483 198 M N 5.181 124.798 119.600 0.028 0.000 2.209 198 M HA 0.596 5.089 4.480 0.021 0.000 0.355 198 M C 0.169 176.498 176.300 0.049 0.000 1.171 198 M CA -0.092 55.238 55.300 0.051 0.000 1.069 198 M CB 1.453 34.102 32.600 0.081 0.000 1.622 198 M HN 0.772 nan 8.290 nan 0.000 0.459 199 A N 2.177 124.947 122.820 -0.083 0.000 2.539 199 A HA 1.056 5.389 4.320 0.021 0.000 0.272 199 A C 0.174 177.516 177.584 -0.404 0.000 1.286 199 A CA -0.018 51.892 52.037 -0.212 0.000 0.792 199 A CB 0.929 19.709 19.000 -0.366 0.000 1.355 199 A HN 1.004 nan 8.150 nan 0.000 0.472 200 G N -1.170 107.309 108.800 -0.535 0.000 2.785 200 G HA2 0.374 4.347 3.960 0.021 0.000 0.218 200 G HA3 0.374 4.347 3.960 0.021 0.000 0.218 200 G C 0.201 174.813 174.900 -0.480 0.000 1.251 200 G CA 0.637 45.258 45.100 -0.799 0.000 1.129 200 G HN 2.432 nan 8.290 nan 0.000 0.573 201 S N -1.063 114.341 115.700 -0.492 0.000 2.667 201 S HA 0.858 5.341 4.470 0.021 0.000 0.292 201 S C -0.475 173.824 174.600 -0.503 0.000 1.126 201 S CA 0.616 58.337 58.200 -0.799 0.000 0.881 201 S CB 2.010 64.971 63.200 -0.397 0.000 1.132 201 S HN 1.983 nan 8.310 nan 0.000 0.492 202 S N -0.389 114.883 115.700 -0.714 0.000 2.568 202 S HA 0.601 5.084 4.470 0.021 0.000 0.293 202 S C 0.232 174.796 174.600 -0.061 0.000 1.089 202 S CA -0.962 57.159 58.200 -0.132 0.000 0.945 202 S CB 0.957 64.051 63.200 -0.176 0.000 1.077 202 S HN 0.704 nan 8.310 nan 0.000 0.485 203 L N 2.098 123.315 121.223 -0.010 0.000 2.529 203 L HA 0.180 4.533 4.340 0.021 0.000 0.223 203 L C 1.311 178.039 176.870 -0.237 0.000 1.113 203 L CA 0.106 54.907 54.840 -0.064 0.000 0.861 203 L CB -0.536 41.502 42.059 -0.035 0.000 1.012 203 L HN 0.750 nan 8.230 nan 0.000 0.461 204 T N -2.777 111.610 114.554 -0.278 0.000 2.860 204 T HA 0.098 4.461 4.350 0.021 0.000 0.299 204 T C 1.388 176.001 174.700 -0.144 0.000 1.045 204 T CA -0.031 61.849 62.100 -0.366 0.000 1.071 204 T CB 1.439 70.165 68.868 -0.236 0.000 0.985 204 T HN 0.219 nan 8.240 nan 0.000 0.537 205 S N 1.390 116.997 115.700 -0.155 0.000 2.345 205 S HA -0.046 4.437 4.470 0.021 0.000 0.220 205 S C 0.277 174.827 174.600 -0.084 0.000 1.031 205 S CA 0.439 58.590 58.200 -0.081 0.000 0.996 205 S CB -0.714 62.447 63.200 -0.066 0.000 0.882 205 S HN 0.831 nan 8.310 nan 0.000 0.445 206 D N 1.575 121.868 120.400 -0.179 0.000 2.362 206 D HA 0.434 5.087 4.640 0.021 0.000 0.242 206 D C -0.520 175.867 176.300 0.145 0.000 1.132 206 D CA -0.330 53.637 54.000 -0.056 0.000 0.907 206 D CB 0.754 41.504 40.800 -0.083 0.000 1.195 206 D HN 0.058 nan 8.370 nan 0.000 0.429 207 V N 3.427 123.431 119.914 0.149 0.000 2.508 207 V HA 0.189 4.322 4.120 0.021 0.000 0.281 207 V C -1.962 174.232 176.094 0.166 0.000 1.041 207 V CA -1.316 61.087 62.300 0.172 0.000 1.016 207 V CB 0.794 32.645 31.823 0.046 0.000 0.984 207 V HN 0.467 nan 8.190 nan 0.000 0.478 208 P HA 0.134 nan 4.420 nan 0.000 0.268 208 P C 0.801 177.970 177.300 -0.219 0.000 1.205 208 P CA 0.149 63.016 63.100 -0.388 0.000 0.771 208 P CB 0.641 31.727 31.700 -1.023 0.000 0.858 209 S N 1.449 117.035 115.700 -0.191 0.000 2.402 209 S HA -0.179 4.303 4.470 0.021 0.000 0.233 209 S C 1.903 176.457 174.600 -0.077 0.000 1.030 209 S CA 1.942 60.096 58.200 -0.077 0.000 1.003 209 S CB -0.796 62.363 63.200 -0.068 0.000 0.813 209 S HN 0.704 nan 8.310 nan 0.000 0.477 210 S N 1.889 117.511 115.700 -0.129 0.000 2.382 210 S HA -0.015 4.468 4.470 0.021 0.000 0.228 210 S C 1.772 176.318 174.600 -0.090 0.000 1.027 210 S CA 0.945 59.093 58.200 -0.086 0.000 0.991 210 S CB -0.714 62.468 63.200 -0.030 0.000 0.823 210 S HN 0.551 nan 8.310 nan 0.000 0.469 211 I N 2.165 122.666 120.570 -0.114 0.000 2.286 211 I HA -0.002 4.181 4.170 0.021 0.000 0.245 211 I C 2.953 179.039 176.117 -0.052 0.000 1.104 211 I CA 1.035 62.270 61.300 -0.109 0.000 1.397 211 I CB -1.365 36.619 38.000 -0.027 0.000 1.072 211 I HN 0.463 nan 8.210 nan 0.000 0.417 212 G N 1.776 110.646 108.800 0.116 0.000 2.446 212 G HA2 -0.218 3.755 3.960 0.021 0.000 0.217 212 G HA3 -0.218 3.755 3.960 0.021 0.000 0.217 212 G C 1.752 176.682 174.900 0.049 0.000 1.168 212 G CA 0.647 45.865 45.100 0.197 0.000 0.771 212 G HN 0.240 nan 8.290 nan 0.000 0.551 213 L N 0.760 121.977 121.223 -0.009 0.000 1.989 213 L HA -0.131 4.222 4.340 0.021 0.000 0.211 213 L C 3.462 180.305 176.870 -0.044 0.000 1.071 213 L CA 1.319 56.132 54.840 -0.045 0.000 0.749 213 L CB -0.460 41.558 42.059 -0.069 0.000 0.890 213 L HN 0.314 nan 8.230 nan 0.000 0.431 214 A N -0.749 122.030 122.820 -0.069 0.000 1.908 214 A HA -0.214 4.119 4.320 0.021 0.000 0.218 214 A C 2.132 179.722 177.584 0.010 0.000 1.181 214 A CA 1.708 53.715 52.037 -0.051 0.000 0.627 214 A CB -0.376 18.497 19.000 -0.211 0.000 0.818 214 A HN 0.345 nan 8.150 nan 0.000 0.445 215 M N 0.968 120.468 119.600 -0.168 0.000 2.618 215 M HA -0.008 4.485 4.480 0.021 0.000 0.240 215 M C 2.033 178.274 176.300 -0.099 0.000 1.123 215 M CA 1.121 56.275 55.300 -0.243 0.000 1.060 215 M CB -1.012 31.049 32.600 -0.899 0.000 1.535 215 M HN 0.685 nan 8.290 nan 0.000 0.507 216 S N 0.397 116.086 115.700 -0.019 0.000 2.382 216 S HA -0.109 4.374 4.470 0.021 0.000 0.228 216 S C 1.813 176.422 174.600 0.014 0.000 1.027 216 S CA 0.943 59.154 58.200 0.017 0.000 0.991 216 S CB -0.762 62.442 63.200 0.006 0.000 0.823 216 S HN 0.532 nan 8.310 nan 0.000 0.469 217 L N 0.374 121.606 121.223 0.014 0.000 2.456 217 L HA 0.125 4.478 4.340 0.021 0.000 0.224 217 L C 2.185 179.052 176.870 -0.006 0.000 1.148 217 L CA 0.779 55.637 54.840 0.029 0.000 0.825 217 L CB -0.424 41.658 42.059 0.040 0.000 0.937 217 L HN 0.378 nan 8.230 nan 0.000 0.450 218 I N -1.321 119.207 120.570 -0.070 0.000 2.729 218 I HA -0.128 4.055 4.170 0.021 0.000 0.256 218 I C 2.594 178.606 176.117 -0.174 0.000 1.115 218 I CA 1.134 62.328 61.300 -0.178 0.000 1.446 218 I CB -0.358 37.430 38.000 -0.352 0.000 1.176 218 I HN 0.263 nan 8.210 nan 0.000 0.446 219 T N -1.057 113.441 114.554 -0.093 0.000 2.833 219 T HA -0.040 4.323 4.350 0.021 0.000 0.269 219 T C 1.699 176.411 174.700 0.020 0.000 1.054 219 T CA 1.125 63.217 62.100 -0.013 0.000 1.135 219 T CB -0.402 68.520 68.868 0.091 0.000 0.869 219 T HN 0.555 nan 8.240 nan 0.000 0.466 220 G N 1.569 110.386 108.800 0.028 0.000 2.141 220 G HA2 -0.259 3.714 3.960 0.021 0.000 0.242 220 G HA3 -0.259 3.714 3.960 0.021 0.000 0.242 220 G C 0.027 174.971 174.900 0.072 0.000 0.982 220 G CA -0.011 45.117 45.100 0.046 0.000 0.662 220 G HN 0.790 nan 8.290 nan 0.000 0.527 221 N N 1.384 120.137 118.700 0.087 0.000 2.410 221 N HA 0.143 4.895 4.740 0.021 0.000 0.281 221 N C 1.421 177.016 175.510 0.142 0.000 1.241 221 N CA 0.540 53.670 53.050 0.134 0.000 0.998 221 N CB 0.029 38.605 38.487 0.147 0.000 1.376 221 N HN 0.608 nan 8.380 nan 0.000 0.490 222 E N 1.701 122.011 120.200 0.184 0.000 2.171 222 E HA -0.245 4.118 4.350 0.021 0.000 0.197 222 E C 0.947 177.584 176.600 0.062 0.000 0.997 222 E CA 1.028 57.522 56.400 0.157 0.000 0.810 222 E CB -0.114 29.790 29.700 0.339 0.000 0.738 222 E HN 0.666 nan 8.360 nan 0.000 0.467 223 F N 1.105 121.134 119.950 0.131 0.000 2.102 223 F HA -0.165 4.372 4.527 0.017 0.000 0.298 223 F C 1.900 177.658 175.800 -0.070 0.000 1.105 223 F CA 1.328 59.355 58.000 0.045 0.000 1.239 223 F CB -0.157 38.978 39.000 0.226 0.000 0.991 223 F HN -0.087 nan 8.300 nan 0.000 0.474 224 L N -0.309 120.866 121.223 -0.081 0.000 2.179 224 L HA -0.136 4.217 4.340 0.021 0.000 0.208 224 L C 2.425 179.175 176.870 -0.200 0.000 1.096 224 L CA 0.726 55.445 54.840 -0.202 0.000 0.779 224 L CB -0.542 41.523 42.059 0.010 0.000 0.922 224 L HN 0.169 nan 8.230 nan 0.000 0.443 225 I N 0.156 120.647 120.570 -0.132 0.000 2.194 225 I HA -0.334 3.848 4.170 0.021 0.000 0.246 225 I C 2.169 178.130 176.117 -0.261 0.000 1.093 225 I CA 1.215 62.434 61.300 -0.135 0.000 1.355 225 I CB -0.441 37.528 38.000 -0.051 0.000 1.046 225 I HN 0.364 nan 8.210 nan 0.000 0.413 226 N N 1.192 119.657 118.700 -0.392 0.000 2.188 226 N HA -0.103 4.650 4.740 0.021 0.000 0.184 226 N C 1.929 177.195 175.510 -0.407 0.000 1.018 226 N CA 1.464 54.225 53.050 -0.481 0.000 0.858 226 N CB -0.685 37.384 38.487 -0.697 0.000 0.989 226 N HN 0.414 nan 8.380 nan 0.000 0.426 227 G N 1.506 110.033 108.800 -0.455 0.000 2.513 227 G HA2 -0.267 3.706 3.960 0.021 0.000 0.219 227 G HA3 -0.267 3.706 3.960 0.021 0.000 0.219 227 G C 1.474 176.234 174.900 -0.234 0.000 1.160 227 G CA 0.856 45.740 45.100 -0.360 0.000 0.767 227 G HN 0.189 nan 8.290 nan 0.000 0.571 228 M N 0.402 119.880 119.600 -0.204 0.000 2.229 228 M HA 0.018 4.511 4.480 0.021 0.000 0.264 228 M C 2.457 178.681 176.300 -0.126 0.000 1.063 228 M CA 1.138 56.353 55.300 -0.141 0.000 1.114 228 M CB -0.732 31.799 32.600 -0.116 0.000 1.387 228 M HN 0.278 nan 8.290 nan 0.000 0.420 229 K N -0.416 119.863 120.400 -0.202 0.000 2.057 229 K HA -0.060 4.273 4.320 0.021 0.000 0.206 229 K C 2.105 178.729 176.600 0.041 0.000 1.050 229 K CA 1.370 57.570 56.287 -0.144 0.000 0.935 229 K CB -0.515 31.674 32.500 -0.518 0.000 0.715 229 K HN 0.428 nan 8.250 nan 0.000 0.439 230 G N 1.704 110.448 108.800 -0.092 0.000 2.442 230 G HA2 -0.290 3.683 3.960 0.021 0.000 0.219 230 G HA3 -0.290 3.683 3.960 0.021 0.000 0.219 230 G C 1.472 176.315 174.900 -0.096 0.000 1.141 230 G CA 0.819 45.860 45.100 -0.099 0.000 0.763 230 G HN 0.214 nan 8.290 nan 0.000 0.554 231 M N -0.037 119.508 119.600 -0.091 0.000 2.086 231 M HA -0.080 4.413 4.480 0.021 0.000 0.261 231 M C 2.660 178.939 176.300 -0.036 0.000 1.067 231 M CA 2.189 57.440 55.300 -0.081 0.000 1.116 231 M CB -0.235 32.319 32.600 -0.077 0.000 1.348 231 M HN 0.376 nan 8.290 nan 0.000 0.407 232 Q N -0.001 119.812 119.800 0.022 0.000 2.077 232 Q HA -0.244 4.108 4.340 0.021 0.000 0.206 232 Q C 1.874 177.900 176.000 0.043 0.000 0.989 232 Q CA 2.346 58.183 55.803 0.055 0.000 0.853 232 Q CB -0.023 28.798 28.738 0.139 0.000 0.907 232 Q HN 0.504 nan 8.270 nan 0.000 0.418 233 M N -0.108 119.522 119.600 0.050 0.000 2.098 233 M HA -0.085 4.408 4.480 0.021 0.000 0.262 233 M C 2.235 178.559 176.300 0.041 0.000 1.072 233 M CA 1.340 56.668 55.300 0.048 0.000 1.133 233 M CB -0.950 31.672 32.600 0.036 0.000 1.344 233 M HN 0.284 nan 8.290 nan 0.000 0.414 234 L N -1.222 119.936 121.223 -0.108 0.000 2.341 234 L HA -0.026 4.326 4.340 0.021 0.000 0.214 234 L C 2.042 178.723 176.870 -0.315 0.000 1.115 234 L CA 0.478 55.175 54.840 -0.238 0.000 0.820 234 L CB -0.330 41.500 42.059 -0.381 0.000 0.944 234 L HN 0.227 nan 8.230 nan 0.000 0.452 235 S N -1.014 114.546 115.700 -0.232 0.000 2.512 235 S HA 0.223 4.705 4.470 0.021 0.000 0.216 235 S C 1.407 175.983 174.600 -0.040 0.000 1.006 235 S CA 0.606 58.666 58.200 -0.234 0.000 0.915 235 S CB 0.775 63.916 63.200 -0.097 0.000 0.824 235 S HN 0.567 nan 8.310 nan 0.000 0.497 236 G N 1.874 110.715 108.800 0.068 0.000 2.159 236 G HA2 -0.246 3.727 3.960 0.021 0.000 0.256 236 G HA3 -0.246 3.727 3.960 0.021 0.000 0.256 236 G C 0.072 175.050 174.900 0.130 0.000 0.977 236 G CA 0.386 45.636 45.100 0.250 0.000 0.652 236 G HN 1.127 nan 8.290 nan 0.000 0.531 237 S N -2.538 113.203 115.700 0.069 0.000 2.595 237 S HA 0.610 5.093 4.470 0.021 0.000 0.270 237 S C -1.102 173.508 174.600 0.016 0.000 1.145 237 S CA -0.288 57.935 58.200 0.039 0.000 0.825 237 S CB 2.392 65.621 63.200 0.048 0.000 1.107 237 S HN 1.209 nan 8.310 nan 0.000 0.461 238 V N 2.455 122.371 119.914 0.004 0.000 2.276 238 V HA 0.639 4.772 4.120 0.021 0.000 0.268 238 V C -0.093 175.995 176.094 -0.010 0.000 1.032 238 V CA -0.208 62.089 62.300 -0.005 0.000 0.810 238 V CB 0.310 32.127 31.823 -0.009 0.000 1.060 238 V HN 1.037 nan 8.190 nan 0.000 0.446 239 S N 4.793 120.489 115.700 -0.007 0.000 2.532 239 S HA 0.907 5.390 4.470 0.021 0.000 0.301 239 S C -0.762 173.833 174.600 -0.008 0.000 1.083 239 S CA -0.710 57.482 58.200 -0.012 0.000 1.025 239 S CB 2.702 65.898 63.200 -0.007 0.000 1.056 239 S HN 0.532 nan 8.310 nan 0.000 0.494 240 I N 0.821 121.383 120.570 -0.013 0.000 2.827 240 I HA 0.781 4.963 4.170 0.021 0.000 0.298 240 I C -1.320 174.802 176.117 0.008 0.000 1.235 240 I CA -0.737 60.560 61.300 -0.004 0.000 1.021 240 I CB 2.009 40.011 38.000 0.003 0.000 1.259 240 I HN 1.094 nan 8.210 nan 0.000 0.427 241 A N 4.466 127.311 122.820 0.041 0.000 2.587 241 A HA 0.480 4.813 4.320 0.021 0.000 0.293 241 A C -1.692 175.954 177.584 0.102 0.000 1.087 241 A CA -0.524 51.590 52.037 0.128 0.000 0.692 241 A CB 1.325 20.466 19.000 0.236 0.000 1.291 241 A HN 0.783 nan 8.150 nan 0.000 0.407 242 H N 1.398 120.503 119.070 0.058 0.000 2.722 242 H HA 0.176 4.746 4.556 0.022 0.000 0.328 242 H C 1.421 176.718 175.328 -0.053 0.000 1.067 242 H CA 1.169 57.174 56.048 -0.071 0.000 1.447 242 H CB 1.806 31.437 29.762 -0.218 0.000 1.469 242 H HN 0.495 nan 8.280 nan 0.000 0.544 243 V N 4.657 124.558 119.914 -0.022 0.000 2.439 243 V HA -0.255 3.878 4.120 0.021 0.000 0.253 243 V C 2.136 178.225 176.094 -0.009 0.000 1.074 243 V CA 2.744 64.958 62.300 -0.144 0.000 1.076 243 V CB -0.389 31.138 31.823 -0.492 0.000 0.664 243 V HN 0.868 nan 8.190 nan 0.000 0.461 244 E N -0.976 119.371 120.200 0.246 0.000 2.107 244 E HA -0.213 4.150 4.350 0.021 0.000 0.191 244 E C 1.866 178.539 176.600 0.121 0.000 0.982 244 E CA 1.268 57.729 56.400 0.102 0.000 0.809 244 E CB -0.141 29.564 29.700 0.008 0.000 0.756 244 E HN 0.661 nan 8.360 nan 0.000 0.459 245 D N 0.156 120.688 120.400 0.221 0.000 2.144 245 D HA -0.144 4.509 4.640 0.021 0.000 0.199 245 D C 2.025 178.384 176.300 0.098 0.000 0.984 245 D CA 0.966 55.116 54.000 0.251 0.000 0.834 245 D CB -0.046 41.001 40.800 0.412 0.000 0.955 245 D HN 0.118 nan 8.370 nan 0.000 0.465 246 V N 0.624 120.585 119.914 0.078 0.000 2.295 246 V HA -0.263 3.870 4.120 0.021 0.000 0.246 246 V C 2.708 178.841 176.094 0.066 0.000 1.049 246 V CA 1.297 63.619 62.300 0.037 0.000 1.024 246 V CB -0.461 31.377 31.823 0.025 0.000 0.648 246 V HN 0.290 nan 8.190 nan 0.000 0.447 247 C N -0.340 118.926 119.300 -0.056 0.000 2.453 247 C HA -0.088 4.385 4.460 0.021 0.000 0.277 247 C C 2.874 177.835 174.990 -0.048 0.000 1.262 247 C CA 0.419 59.350 59.018 -0.145 0.000 1.718 247 C CB -1.185 26.429 27.740 -0.210 0.000 2.031 247 C HN 0.466 nan 8.230 nan 0.000 0.480 248 R N 1.373 121.882 120.500 0.016 0.000 2.105 248 R HA -0.115 4.238 4.340 0.021 0.000 0.239 248 R C 2.316 178.649 176.300 0.055 0.000 1.135 248 R CA 1.699 57.858 56.100 0.098 0.000 0.967 248 R CB -1.155 29.277 30.300 0.220 0.000 0.861 248 R HN 0.594 nan 8.270 nan 0.000 0.442 249 A N 0.517 123.188 122.820 -0.249 0.000 1.933 249 A HA -0.186 4.147 4.320 0.021 0.000 0.218 249 A C 1.835 179.270 177.584 -0.250 0.000 1.175 249 A CA 1.569 53.176 52.037 -0.717 0.000 0.628 249 A CB -0.646 17.759 19.000 -0.993 0.000 0.814 249 A HN 0.356 nan 8.150 nan 0.000 0.444 250 H N -0.119 118.839 119.070 -0.188 0.000 2.319 250 H HA -0.051 4.518 4.556 0.021 0.000 0.299 250 H C 1.895 177.244 175.328 0.035 0.000 1.092 250 H CA 1.973 57.994 56.048 -0.044 0.000 1.302 250 H CB -0.252 29.502 29.762 -0.012 0.000 1.373 250 H HN 0.478 nan 8.280 nan 0.000 0.497 251 I N -0.641 119.995 120.570 0.110 0.000 2.252 251 I HA -0.246 3.937 4.170 0.021 0.000 0.245 251 I C 2.019 178.158 176.117 0.036 0.000 1.102 251 I CA 1.001 62.332 61.300 0.052 0.000 1.385 251 I CB -0.273 37.731 38.000 0.006 0.000 1.064 251 I HN 0.167 nan 8.210 nan 0.000 0.414 252 F N 1.937 121.842 119.950 -0.075 0.000 2.095 252 F HA -0.226 4.314 4.527 0.021 0.000 0.298 252 F C 2.455 178.149 175.800 -0.176 0.000 1.104 252 F CA 2.113 60.065 58.000 -0.079 0.000 1.232 252 F CB -0.272 38.708 39.000 -0.034 0.000 0.987 252 F HN -0.047 nan 8.300 nan 0.000 0.475 253 V N -1.035 118.819 119.914 -0.101 0.000 2.809 253 V HA 0.006 4.139 4.120 0.021 0.000 0.256 253 V C 2.239 178.146 176.094 -0.311 0.000 1.080 253 V CA 1.252 63.378 62.300 -0.290 0.000 1.102 253 V CB -1.679 29.896 31.823 -0.413 0.000 0.705 253 V HN 0.372 nan 8.190 nan 0.000 0.475 254 A N 0.662 123.262 122.820 -0.368 0.000 1.873 254 A HA -0.142 4.190 4.320 0.021 0.000 0.215 254 A C 2.196 179.375 177.584 -0.675 0.000 1.186 254 A CA 1.877 53.471 52.037 -0.737 0.000 0.616 254 A CB -0.514 17.817 19.000 -1.115 0.000 0.823 254 A HN 0.631 nan 8.150 nan 0.000 0.442 255 E N -0.723 119.230 120.200 -0.411 0.000 2.230 255 E HA -0.019 4.344 4.350 0.021 0.000 0.192 255 E C 0.747 177.266 176.600 -0.136 0.000 0.987 255 E CA 0.211 56.539 56.400 -0.121 0.000 0.841 255 E CB 0.076 29.761 29.700 -0.026 0.000 0.783 255 E HN 0.442 nan 8.360 nan 0.000 0.481 256 K N 1.731 121.943 120.400 -0.313 0.000 2.292 256 K HA 0.027 4.360 4.320 0.021 0.000 0.290 256 K C 0.272 176.790 176.600 -0.137 0.000 1.083 256 K CA 0.020 56.127 56.287 -0.300 0.000 0.918 256 K CB 0.504 32.663 32.500 -0.568 0.000 1.089 256 K HN -0.030 nan 8.250 nan 0.000 0.473 257 E N 0.932 121.100 120.200 -0.053 0.000 2.118 257 E HA -0.207 4.156 4.350 0.021 0.000 0.195 257 E C 1.390 177.997 176.600 0.012 0.000 0.992 257 E CA 1.867 58.269 56.400 0.003 0.000 0.804 257 E CB 0.130 29.843 29.700 0.021 0.000 0.741 257 E HN 0.729 nan 8.360 nan 0.000 0.458 258 S N 0.420 116.123 115.700 0.006 0.000 2.562 258 S HA 0.203 4.686 4.470 0.021 0.000 0.221 258 S C 0.978 175.615 174.600 0.063 0.000 0.975 258 S CA -0.008 58.212 58.200 0.033 0.000 0.918 258 S CB 0.050 63.269 63.200 0.032 0.000 0.772 258 S HN 0.243 nan 8.310 nan 0.000 0.531 259 A N 1.955 124.808 122.820 0.056 0.000 2.561 259 A HA 0.519 4.852 4.320 0.021 0.000 0.234 259 A C 0.612 178.312 177.584 0.194 0.000 1.055 259 A CA 0.350 52.477 52.037 0.149 0.000 0.756 259 A CB -0.118 18.894 19.000 0.019 0.000 0.986 259 A HN 1.253 nan 8.150 nan 0.000 0.505 260 S N 0.734 116.612 115.700 0.296 0.000 2.587 260 S HA 0.800 5.283 4.470 0.021 0.000 0.269 260 S C 0.148 174.834 174.600 0.143 0.000 1.154 260 S CA 0.449 58.779 58.200 0.216 0.000 0.824 260 S CB 0.745 64.009 63.200 0.106 0.000 1.118 260 S HN 2.843 nan 8.310 nan 0.000 0.462 261 G N 1.914 110.805 108.800 0.151 0.000 2.498 261 G HA2 -0.097 3.876 3.960 0.021 0.000 0.245 261 G HA3 -0.097 3.876 3.960 0.021 0.000 0.245 261 G C -0.830 174.165 174.900 0.159 0.000 1.204 261 G CA -0.144 44.930 45.100 -0.044 0.000 0.933 261 G HN 1.056 nan 8.290 nan 0.000 0.574 262 R N -0.839 119.604 120.500 -0.095 0.000 2.732 262 R HA 0.676 5.029 4.340 0.021 0.000 0.278 262 R C -1.501 174.611 176.300 -0.313 0.000 0.976 262 R CA -0.612 55.497 56.100 0.015 0.000 0.963 262 R CB 1.507 31.829 30.300 0.037 0.000 1.150 262 R HN 0.473 nan 8.270 nan 0.000 0.478 263 Y N 1.206 121.525 120.300 0.033 0.000 2.322 263 Y HA 0.363 4.926 4.550 0.021 0.000 0.324 263 Y C -0.142 175.747 175.900 -0.018 0.000 1.027 263 Y CA -0.667 57.429 58.100 -0.007 0.000 1.179 263 Y CB 1.241 39.672 38.460 -0.048 0.000 1.136 263 Y HN 0.368 nan 8.280 nan 0.000 0.449 264 I N 2.732 123.372 120.570 0.116 0.000 2.575 264 I HA 0.174 4.357 4.170 0.021 0.000 0.285 264 I C -0.136 176.062 176.117 0.136 0.000 1.085 264 I CA -0.138 61.220 61.300 0.096 0.000 1.403 264 I CB 0.719 38.762 38.000 0.071 0.000 1.409 264 I HN 0.632 nan 8.210 nan 0.000 0.557 265 C N 7.921 127.297 119.300 0.127 0.000 2.534 265 C HA 0.702 5.175 4.460 0.021 0.000 0.309 265 C C -0.266 174.869 174.990 0.241 0.000 1.072 265 C CA -0.584 58.560 59.018 0.209 0.000 1.441 265 C CB -1.126 26.647 27.740 0.055 0.000 1.906 265 C HN 0.947 nan 8.230 nan 0.000 0.429 266 C N 3.678 123.116 119.300 0.230 0.000 3.082 266 C HA 0.864 5.337 4.460 0.021 0.000 0.324 266 C C 0.851 175.638 174.990 -0.338 0.000 1.210 266 C CA 0.183 59.230 59.018 0.048 0.000 1.366 266 C CB 1.065 28.813 27.740 0.013 0.000 1.756 266 C HN 0.986 nan 8.230 nan 0.000 0.485 267 A N 1.616 124.194 122.820 -0.403 0.000 2.063 267 A HA 0.780 5.113 4.320 0.021 0.000 0.211 267 A C 0.969 178.345 177.584 -0.347 0.000 1.177 267 A CA 0.912 52.541 52.037 -0.681 0.000 0.759 267 A CB -0.151 18.652 19.000 -0.329 0.000 0.857 267 A HN 2.365 nan 8.150 nan 0.000 0.468 268 A N -0.577 122.127 122.820 -0.194 0.000 2.547 268 A HA 0.650 4.983 4.320 0.021 0.000 0.297 268 A C -1.341 176.187 177.584 -0.093 0.000 1.056 268 A CA -0.619 51.337 52.037 -0.135 0.000 0.688 268 A CB 0.784 19.714 19.000 -0.116 0.000 1.282 268 A HN 0.228 nan 8.150 nan 0.000 0.400 269 N N -0.124 118.525 118.700 -0.085 0.000 2.238 269 N HA 0.839 5.592 4.740 0.021 0.000 0.302 269 N C -0.483 174.990 175.510 -0.062 0.000 1.072 269 N CA -0.037 52.978 53.050 -0.059 0.000 0.792 269 N CB 2.332 40.790 38.487 -0.048 0.000 1.425 269 N HN 0.844 nan 8.380 nan 0.000 0.478 270 T N -0.858 113.667 114.554 -0.047 0.000 2.658 270 T HA 0.613 4.976 4.350 0.021 0.000 0.306 270 T C -1.665 173.015 174.700 -0.033 0.000 1.544 270 T CA -0.540 61.531 62.100 -0.049 0.000 0.991 270 T CB 0.243 69.069 68.868 -0.070 0.000 1.774 270 T HN 0.495 nan 8.240 nan 0.000 0.479 271 S N 0.009 115.687 115.700 -0.036 0.000 2.634 271 S HA 0.635 5.118 4.470 0.021 0.000 0.296 271 S C 1.187 175.753 174.600 -0.058 0.000 1.104 271 S CA -0.255 57.930 58.200 -0.026 0.000 0.920 271 S CB 1.161 64.346 63.200 -0.026 0.000 1.111 271 S HN 0.573 nan 8.310 nan 0.000 0.493 272 V N 1.326 121.205 119.914 -0.058 0.000 2.287 272 V HA -0.053 4.080 4.120 0.021 0.000 0.248 272 V C -0.947 174.885 176.094 -0.437 0.000 1.053 272 V CA 1.838 63.997 62.300 -0.235 0.000 1.027 272 V CB -1.941 29.676 31.823 -0.343 0.000 0.646 272 V HN 0.710 nan 8.190 nan 0.000 0.447 273 P HA -0.125 nan 4.420 nan 0.000 0.217 273 P C 1.664 178.891 177.300 -0.123 0.000 1.151 273 P CA 1.273 64.118 63.100 -0.426 0.000 0.828 273 P CB 0.049 31.652 31.700 -0.161 0.000 0.788 274 E N -0.333 119.827 120.200 -0.068 0.000 2.072 274 E HA -0.180 4.183 4.350 0.021 0.000 0.191 274 E C 1.839 178.450 176.600 0.018 0.000 0.985 274 E CA 0.819 57.215 56.400 -0.007 0.000 0.801 274 E CB -0.475 29.217 29.700 -0.013 0.000 0.750 274 E HN -0.002 nan 8.360 nan 0.000 0.452 275 L N 1.191 122.400 121.223 -0.024 0.000 2.017 275 L HA -0.119 4.234 4.340 0.021 0.000 0.208 275 L C 2.339 179.249 176.870 0.066 0.000 1.073 275 L CA 2.326 57.170 54.840 0.006 0.000 0.745 275 L CB -0.961 41.071 42.059 -0.046 0.000 0.894 275 L HN 0.157 nan 8.230 nan 0.000 0.432 276 A N -0.309 122.521 122.820 0.018 0.000 1.908 276 A HA -0.252 4.081 4.320 0.021 0.000 0.218 276 A C 2.581 180.240 177.584 0.126 0.000 1.181 276 A CA 3.030 55.128 52.037 0.103 0.000 0.627 276 A CB -1.122 18.017 19.000 0.232 0.000 0.818 276 A HN 0.491 nan 8.150 nan 0.000 0.445 277 K N -0.888 119.583 120.400 0.119 0.000 2.032 277 K HA -0.142 4.191 4.320 0.021 0.000 0.209 277 K C 1.945 178.593 176.600 0.081 0.000 1.048 277 K CA 1.797 58.144 56.287 0.099 0.000 0.927 277 K CB -1.405 31.150 32.500 0.092 0.000 0.712 277 K HN 0.625 nan 8.250 nan 0.000 0.441 278 F N 1.304 121.246 119.950 -0.012 0.000 2.043 278 F HA -0.161 4.379 4.527 0.021 0.000 0.297 278 F C 2.092 177.878 175.800 -0.023 0.000 1.121 278 F CA 2.110 60.094 58.000 -0.028 0.000 1.199 278 F CB -0.257 38.715 39.000 -0.047 0.000 0.968 278 F HN 0.102 nan 8.300 nan 0.000 0.478 279 L N 0.112 121.339 121.223 0.007 0.000 2.141 279 L HA -0.164 4.189 4.340 0.021 0.000 0.209 279 L C 3.007 179.884 176.870 0.012 0.000 1.094 279 L CA 1.078 55.903 54.840 -0.025 0.000 0.763 279 L CB -1.506 40.572 42.059 0.031 0.000 0.908 279 L HN 0.439 nan 8.230 nan 0.000 0.437 280 S N 1.037 116.744 115.700 0.012 0.000 2.368 280 S HA -0.289 4.194 4.470 0.021 0.000 0.226 280 S C 2.133 176.714 174.600 -0.031 0.000 1.044 280 S CA 2.153 60.370 58.200 0.029 0.000 1.062 280 S CB -0.335 62.888 63.200 0.037 0.000 0.931 280 S HN 0.377 nan 8.310 nan 0.000 0.440 281 K N -0.003 120.322 120.400 -0.125 0.000 2.062 281 K HA -0.002 4.331 4.320 0.021 0.000 0.205 281 K C 2.416 178.845 176.600 -0.284 0.000 1.051 281 K CA 1.021 57.201 56.287 -0.177 0.000 0.941 281 K CB -0.097 32.295 32.500 -0.179 0.000 0.719 281 K HN 0.423 nan 8.250 nan 0.000 0.440 282 R N 0.333 120.535 120.500 -0.497 0.000 2.148 282 R HA -0.106 4.247 4.340 0.021 0.000 0.227 282 R C -0.042 175.806 176.300 -0.753 0.000 1.103 282 R CA 1.245 56.918 56.100 -0.712 0.000 0.983 282 R CB 0.206 29.875 30.300 -1.053 0.000 0.874 282 R HN 0.173 nan 8.270 nan 0.000 0.451 283 Y N -0.905 119.338 120.300 -0.094 0.000 2.584 283 Y HA 0.357 4.920 4.550 0.022 0.000 0.358 283 Y C -2.018 173.875 175.900 -0.012 0.000 1.028 283 Y CA -2.554 55.551 58.100 0.010 0.000 1.148 283 Y CB 1.641 40.225 38.460 0.208 0.000 1.126 283 Y HN 0.073 nan 8.280 nan 0.000 0.658 284 P HA -0.162 nan 4.420 nan 0.000 0.222 284 P C 0.832 178.110 177.300 -0.038 0.000 1.147 284 P CA 1.303 64.398 63.100 -0.007 0.000 0.790 284 P CB 0.341 32.016 31.700 -0.042 0.000 0.780 285 Q N -1.917 117.801 119.800 -0.136 0.000 2.508 285 Q HA -0.092 4.261 4.340 0.021 0.000 0.214 285 Q C -0.159 175.647 176.000 -0.324 0.000 0.979 285 Q CA 1.070 56.692 55.803 -0.302 0.000 0.911 285 Q CB -0.845 27.543 28.738 -0.584 0.000 0.969 285 Q HN 0.396 nan 8.270 nan 0.000 0.504 286 Y N -1.342 118.997 120.300 0.065 0.000 2.512 286 Y HA 0.558 5.122 4.550 0.023 0.000 0.348 286 Y C 0.358 176.282 175.900 0.039 0.000 0.990 286 Y CA -1.658 56.471 58.100 0.048 0.000 1.033 286 Y CB 1.147 39.633 38.460 0.042 0.000 1.259 286 Y HN -0.233 nan 8.280 nan 0.000 0.461 287 K N 1.562 122.082 120.400 0.200 0.000 2.243 287 K HA 0.506 4.839 4.320 0.021 0.000 0.232 287 K C -0.661 175.994 176.600 0.091 0.000 1.237 287 K CA -0.168 56.185 56.287 0.110 0.000 1.161 287 K CB -1.051 31.498 32.500 0.082 0.000 1.505 287 K HN 0.524 nan 8.250 nan 0.000 0.271 288 V N 5.133 125.106 119.914 0.098 0.000 2.389 288 V HA 0.199 4.332 4.120 0.021 0.000 0.264 288 V C -1.735 174.394 176.094 0.059 0.000 1.049 288 V CA -1.666 60.685 62.300 0.085 0.000 0.932 288 V CB 0.831 32.716 31.823 0.104 0.000 1.011 288 V HN 0.741 nan 8.190 nan 0.000 0.475 289 P HA 0.124 nan 4.420 nan 0.000 0.271 289 P C 0.292 177.587 177.300 -0.009 0.000 1.220 289 P CA 0.100 63.159 63.100 -0.069 0.000 0.768 289 P CB 1.510 33.090 31.700 -0.200 0.000 0.848 290 T N -0.112 114.427 114.554 -0.026 0.000 2.971 290 T HA 0.036 4.399 4.350 0.021 0.000 0.252 290 T C 0.162 174.928 174.700 0.111 0.000 1.022 290 T CA 0.094 62.288 62.100 0.157 0.000 0.980 290 T CB -0.168 68.772 68.868 0.120 0.000 1.044 290 T HN 0.311 nan 8.240 nan 0.000 0.501 291 D N 0.669 120.968 120.400 -0.168 0.000 2.347 291 D HA 0.249 4.902 4.640 0.021 0.000 0.235 291 D C -0.385 175.694 176.300 -0.369 0.000 1.149 291 D CA -0.595 53.330 54.000 -0.125 0.000 0.850 291 D CB 0.279 41.022 40.800 -0.096 0.000 1.061 291 D HN 0.252 nan 8.370 nan 0.000 0.487 292 F N 2.016 121.983 119.950 0.028 0.000 2.688 292 F HA 0.309 4.848 4.527 0.021 0.000 0.310 292 F C 1.815 177.661 175.800 0.077 0.000 1.098 292 F CA 0.175 58.192 58.000 0.029 0.000 1.228 292 F CB 0.528 39.553 39.000 0.042 0.000 1.042 292 F HN 0.614 nan 8.300 nan 0.000 0.557 293 G N 0.702 109.602 108.800 0.167 0.000 2.565 293 G HA2 -0.372 3.601 3.960 0.021 0.000 0.295 293 G HA3 -0.372 3.601 3.960 0.021 0.000 0.295 293 G C 0.441 175.438 174.900 0.161 0.000 1.165 293 G CA 0.461 45.641 45.100 0.133 0.000 0.977 293 G HN 0.147 nan 8.290 nan 0.000 0.546 294 D N 0.357 120.851 120.400 0.155 0.000 2.368 294 D HA 0.422 5.075 4.640 0.021 0.000 0.218 294 D C 0.619 177.000 176.300 0.135 0.000 1.112 294 D CA 0.158 54.230 54.000 0.120 0.000 0.834 294 D CB 0.019 40.864 40.800 0.076 0.000 0.953 294 D HN 0.475 nan 8.370 nan 0.000 0.505 295 F N 1.988 121.982 119.950 0.072 0.000 2.602 295 F HA 0.237 4.776 4.527 0.020 0.000 0.385 295 F C -2.076 173.734 175.800 0.016 0.000 1.063 295 F CA -2.323 55.707 58.000 0.050 0.000 1.233 295 F CB 0.466 39.516 39.000 0.084 0.000 1.067 295 F HN 0.005 nan 8.300 nan 0.000 0.564 296 P HA -0.048 nan 4.420 nan 0.000 0.255 296 P C -2.211 174.940 177.300 -0.248 0.000 1.161 296 P CA -0.565 62.286 63.100 -0.416 0.000 0.768 296 P CB 0.093 31.466 31.700 -0.545 0.000 0.746 297 P HA 0.021 nan 4.420 nan 0.000 0.255 297 P C -0.300 176.974 177.300 -0.043 0.000 1.248 297 P CA 0.666 63.747 63.100 -0.031 0.000 0.807 297 P CB 0.668 32.372 31.700 0.007 0.000 1.150 298 K N -0.430 119.931 120.400 -0.065 0.000 2.345 298 K HA 0.538 4.871 4.320 0.021 0.000 0.255 298 K C 0.079 176.638 176.600 -0.067 0.000 0.934 298 K CA -0.512 55.743 56.287 -0.052 0.000 0.801 298 K CB 1.678 34.153 32.500 -0.041 0.000 1.137 298 K HN -0.035 nan 8.250 nan 0.000 0.424 299 S N 1.162 116.835 115.700 -0.045 0.000 2.601 299 S HA 0.078 4.561 4.470 0.021 0.000 0.271 299 S C 1.535 176.123 174.600 -0.019 0.000 1.305 299 S CA -0.837 57.343 58.200 -0.033 0.000 1.022 299 S CB 1.194 64.389 63.200 -0.008 0.000 0.940 299 S HN 0.502 nan 8.310 nan 0.000 0.525 300 K N 0.303 120.702 120.400 -0.001 0.000 2.147 300 K HA 0.015 4.348 4.320 0.021 0.000 0.205 300 K C 0.342 176.945 176.600 0.005 0.000 1.049 300 K CA 0.820 57.109 56.287 0.003 0.000 0.936 300 K CB -0.466 32.051 32.500 0.028 0.000 0.722 300 K HN 0.368 nan 8.250 nan 0.000 0.446 301 L N -0.677 120.562 121.223 0.027 0.000 2.354 301 L HA 0.549 4.902 4.340 0.021 0.000 0.269 301 L C -0.464 176.414 176.870 0.013 0.000 1.005 301 L CA -1.001 53.854 54.840 0.024 0.000 0.819 301 L CB 1.806 43.904 42.059 0.066 0.000 1.311 301 L HN 0.030 nan 8.230 nan 0.000 0.423 302 I N 3.805 124.376 120.570 0.001 0.000 2.389 302 I HA 0.388 4.571 4.170 0.021 0.000 0.288 302 I C -0.692 175.424 176.117 -0.002 0.000 0.999 302 I CA -0.514 60.782 61.300 -0.007 0.000 1.129 302 I CB 1.583 39.573 38.000 -0.017 0.000 1.288 302 I HN 0.237 nan 8.210 nan 0.000 0.444 303 I N 4.868 125.439 120.570 0.001 0.000 2.325 303 I HA 0.227 4.410 4.170 0.021 0.000 0.291 303 I C 0.435 176.552 176.117 -0.001 0.000 1.019 303 I CA -0.010 61.295 61.300 0.010 0.000 1.302 303 I CB 1.056 39.069 38.000 0.021 0.000 1.401 303 I HN 0.458 nan 8.210 nan 0.000 0.485 304 S N 3.920 119.624 115.700 0.006 0.000 2.451 304 S HA 0.339 4.821 4.470 0.021 0.000 0.301 304 S C 0.687 175.309 174.600 0.038 0.000 1.116 304 S CA -0.368 57.837 58.200 0.008 0.000 1.093 304 S CB 0.938 64.141 63.200 0.005 0.000 1.017 304 S HN 0.565 nan 8.310 nan 0.000 0.482 305 S N 3.611 119.346 115.700 0.059 0.000 2.679 305 S HA 0.105 4.588 4.470 0.021 0.000 0.233 305 S C 1.417 176.119 174.600 0.170 0.000 0.951 305 S CA -0.318 57.971 58.200 0.147 0.000 0.973 305 S CB -0.092 63.248 63.200 0.232 0.000 0.778 305 S HN 0.873 nan 8.310 nan 0.000 0.477 306 E N 2.207 122.469 120.200 0.103 0.000 2.110 306 E HA -0.197 4.166 4.350 0.021 0.000 0.193 306 E C 2.008 178.679 176.600 0.118 0.000 0.988 306 E CA 0.970 57.428 56.400 0.097 0.000 0.804 306 E CB 0.002 29.734 29.700 0.052 0.000 0.745 306 E HN 0.443 nan 8.360 nan 0.000 0.458 307 K N 0.362 120.827 120.400 0.108 0.000 2.032 307 K HA -0.206 4.127 4.320 0.021 0.000 0.209 307 K C 2.275 179.037 176.600 0.271 0.000 1.048 307 K CA 1.336 57.698 56.287 0.125 0.000 0.927 307 K CB -0.176 32.329 32.500 0.008 0.000 0.712 307 K HN 0.147 nan 8.250 nan 0.000 0.441 308 L N 0.915 122.333 121.223 0.324 0.000 2.056 308 L HA -0.110 4.243 4.340 0.021 0.000 0.207 308 L C 2.035 179.021 176.870 0.192 0.000 1.078 308 L CA 1.365 56.383 54.840 0.296 0.000 0.749 308 L CB -0.384 41.778 42.059 0.173 0.000 0.901 308 L HN 0.013 nan 8.230 nan 0.000 0.433 309 V N -0.221 119.826 119.914 0.223 0.000 2.343 309 V HA -0.284 3.849 4.120 0.021 0.000 0.247 309 V C 2.536 178.702 176.094 0.121 0.000 1.051 309 V CA 1.930 64.335 62.300 0.175 0.000 1.036 309 V CB -0.720 31.226 31.823 0.205 0.000 0.654 309 V HN 0.449 nan 8.190 nan 0.000 0.451 310 K N -0.389 120.092 120.400 0.134 0.000 2.211 310 K HA -0.125 4.208 4.320 0.021 0.000 0.203 310 K C 2.045 178.739 176.600 0.155 0.000 1.050 310 K CA 0.834 57.194 56.287 0.121 0.000 0.945 310 K CB -0.104 32.459 32.500 0.106 0.000 0.732 310 K HN 0.420 nan 8.250 nan 0.000 0.451 311 E N -0.380 119.952 120.200 0.220 0.000 2.338 311 E HA -0.084 4.279 4.350 0.021 0.000 0.197 311 E C 1.126 177.948 176.600 0.370 0.000 1.007 311 E CA 0.985 57.566 56.400 0.303 0.000 0.849 311 E CB 0.395 30.359 29.700 0.440 0.000 0.774 311 E HN 0.539 nan 8.360 nan 0.000 0.506 312 G N 0.907 109.838 108.800 0.219 0.000 2.151 312 G HA2 -0.209 3.764 3.960 0.021 0.000 0.140 312 G HA3 -0.209 3.764 3.960 0.021 0.000 0.140 312 G C -0.306 174.503 174.900 -0.152 0.000 1.020 312 G CA -0.204 45.005 45.100 0.181 0.000 0.688 312 G HN 0.199 nan 8.290 nan 0.000 0.500 313 F N 3.160 122.716 119.950 -0.656 0.000 2.404 313 F HA 0.705 5.246 4.527 0.022 0.000 0.339 313 F C 0.352 175.897 175.800 -0.424 0.000 1.105 313 F CA -0.481 56.950 58.000 -0.949 0.000 1.087 313 F CB 1.680 39.991 39.000 -1.150 0.000 1.143 313 F HN 0.108 nan 8.300 nan 0.000 0.491 314 S N 5.528 120.527 115.700 -1.168 0.000 2.482 314 S HA 0.520 5.003 4.470 0.021 0.000 0.303 314 S C -0.969 172.984 174.600 -1.078 0.000 1.091 314 S CA -0.615 57.141 58.200 -0.741 0.000 1.057 314 S CB 0.985 63.937 63.200 -0.414 0.000 1.031 314 S HN 0.454 nan 8.310 nan 0.000 0.485 315 F N 1.834 121.505 119.950 -0.464 0.000 2.472 315 F HA 0.246 4.785 4.527 0.021 0.000 0.364 315 F C 1.802 177.460 175.800 -0.237 0.000 1.090 315 F CA -0.204 57.680 58.000 -0.193 0.000 1.188 315 F CB 0.967 39.982 39.000 0.025 0.000 1.105 315 F HN 0.630 nan 8.300 nan 0.000 0.536 316 K N 3.754 124.054 120.400 -0.167 0.000 2.296 316 K HA 0.017 4.350 4.320 0.021 0.000 0.200 316 K C -0.471 175.797 176.600 -0.553 0.000 1.048 316 K CA 0.896 56.924 56.287 -0.431 0.000 0.966 316 K CB -0.444 31.665 32.500 -0.651 0.000 0.754 316 K HN 0.542 nan 8.250 nan 0.000 0.466 317 Y N -0.483 119.862 120.300 0.076 0.000 2.331 317 Y HA 0.628 5.192 4.550 0.022 0.000 0.334 317 Y C 0.882 176.852 175.900 0.116 0.000 0.960 317 Y CA -0.866 57.288 58.100 0.091 0.000 1.130 317 Y CB 1.832 40.349 38.460 0.095 0.000 1.164 317 Y HN 0.146 nan 8.280 nan 0.000 0.458 318 G N 1.420 110.353 108.800 0.221 0.000 2.557 318 G HA2 0.310 4.283 3.960 0.021 0.000 0.302 318 G HA3 0.310 4.283 3.960 0.021 0.000 0.302 318 G C 0.611 175.609 174.900 0.164 0.000 1.311 318 G CA -0.564 44.614 45.100 0.130 0.000 1.030 318 G HN 0.736 nan 8.290 nan 0.000 0.509 319 I N -0.545 120.072 120.570 0.078 0.000 2.286 319 I HA -0.092 4.091 4.170 0.021 0.000 0.248 319 I C 2.529 178.814 176.117 0.281 0.000 1.115 319 I CA 1.659 63.017 61.300 0.096 0.000 1.392 319 I CB -0.091 37.799 38.000 -0.184 0.000 1.065 319 I HN 0.592 nan 8.210 nan 0.000 0.418 320 E N 0.526 120.894 120.200 0.281 0.000 2.038 320 E HA -0.261 4.101 4.350 0.021 0.000 0.195 320 E C 2.112 178.937 176.600 0.376 0.000 1.000 320 E CA 1.845 58.486 56.400 0.402 0.000 0.803 320 E CB -0.261 29.611 29.700 0.287 0.000 0.750 320 E HN 0.517 nan 8.360 nan 0.000 0.448 321 E N 0.023 120.412 120.200 0.315 0.000 2.107 321 E HA -0.059 4.304 4.350 0.021 0.000 0.191 321 E C 2.030 178.823 176.600 0.323 0.000 0.982 321 E CA 0.560 57.166 56.400 0.344 0.000 0.809 321 E CB -0.123 29.835 29.700 0.430 0.000 0.756 321 E HN 0.257 nan 8.360 nan 0.000 0.459 322 I N -0.234 120.502 120.570 0.277 0.000 2.179 322 I HA -0.295 3.888 4.170 0.021 0.000 0.242 322 I C 1.719 177.807 176.117 -0.047 0.000 1.088 322 I CA 1.245 62.595 61.300 0.084 0.000 1.357 322 I CB -0.204 37.799 38.000 0.005 0.000 1.051 322 I HN 0.130 nan 8.210 nan 0.000 0.409 323 Y N 0.893 121.285 120.300 0.153 0.000 2.242 323 Y HA -0.249 4.313 4.550 0.021 0.000 0.291 323 Y C 2.306 178.304 175.900 0.164 0.000 1.137 323 Y CA 1.468 59.654 58.100 0.144 0.000 1.181 323 Y CB -0.437 38.192 38.460 0.281 0.000 0.989 323 Y HN 0.180 nan 8.280 nan 0.000 0.527 324 D N -0.087 120.550 120.400 0.396 0.000 2.123 324 D HA -0.163 4.490 4.640 0.021 0.000 0.196 324 D C 1.932 178.351 176.300 0.198 0.000 0.992 324 D CA 1.519 55.713 54.000 0.322 0.000 0.833 324 D CB -0.213 40.768 40.800 0.302 0.000 0.954 324 D HN 0.438 nan 8.370 nan 0.000 0.455 325 E N 0.268 120.559 120.200 0.152 0.000 2.106 325 E HA -0.085 4.277 4.350 0.021 0.000 0.192 325 E C 2.146 178.784 176.600 0.063 0.000 0.984 325 E CA 0.768 57.234 56.400 0.110 0.000 0.806 325 E CB -0.061 29.702 29.700 0.105 0.000 0.750 325 E HN 0.129 nan 8.360 nan 0.000 0.458 326 S N 0.881 116.551 115.700 -0.050 0.000 2.356 326 S HA -0.121 4.362 4.470 0.021 0.000 0.223 326 S C 2.321 176.905 174.600 -0.027 0.000 1.032 326 S CA 0.869 59.005 58.200 -0.107 0.000 1.005 326 S CB -0.255 62.719 63.200 -0.377 0.000 0.867 326 S HN 0.050 nan 8.310 nan 0.000 0.449 327 V N 2.372 122.265 119.914 -0.035 0.000 2.252 327 V HA -0.189 3.944 4.120 0.021 0.000 0.249 327 V C 2.554 178.724 176.094 0.126 0.000 1.056 327 V CA 1.745 64.046 62.300 0.002 0.000 1.022 327 V CB -0.606 31.223 31.823 0.010 0.000 0.641 327 V HN 0.401 nan 8.190 nan 0.000 0.445 328 E N -0.916 119.378 120.200 0.158 0.000 2.204 328 E HA -0.217 4.146 4.350 0.021 0.000 0.195 328 E C 1.963 178.684 176.600 0.201 0.000 0.990 328 E CA 1.397 57.900 56.400 0.171 0.000 0.821 328 E CB -0.338 29.462 29.700 0.168 0.000 0.750 328 E HN 0.819 nan 8.360 nan 0.000 0.477 329 Y N 0.109 120.472 120.300 0.106 0.000 2.243 329 Y HA -0.140 4.423 4.550 0.020 0.000 0.293 329 Y C 1.985 178.008 175.900 0.204 0.000 1.124 329 Y CA 0.959 59.135 58.100 0.126 0.000 1.159 329 Y CB -0.441 38.081 38.460 0.105 0.000 1.008 329 Y HN -0.141 nan 8.280 nan 0.000 0.527 330 F N 1.247 121.100 119.950 -0.162 0.000 2.126 330 F HA -0.171 4.368 4.527 0.020 0.000 0.299 330 F C 2.257 177.950 175.800 -0.178 0.000 1.096 330 F CA 1.578 59.431 58.000 -0.244 0.000 1.255 330 F CB -0.693 38.215 39.000 -0.152 0.000 0.997 330 F HN 0.031 nan 8.300 nan 0.000 0.479 331 K N -0.153 120.295 120.400 0.081 0.000 2.001 331 K HA -0.210 4.123 4.320 0.021 0.000 0.214 331 K C 2.264 178.846 176.600 -0.030 0.000 1.050 331 K CA 1.656 57.967 56.287 0.039 0.000 0.934 331 K CB -0.716 31.835 32.500 0.085 0.000 0.718 331 K HN 0.216 nan 8.250 nan 0.000 0.443 332 A N 1.635 124.436 122.820 -0.032 0.000 2.019 332 A HA -0.153 4.180 4.320 0.021 0.000 0.219 332 A C 1.651 179.150 177.584 -0.142 0.000 1.164 332 A CA 1.374 53.379 52.037 -0.052 0.000 0.644 332 A CB -0.178 18.826 19.000 0.005 0.000 0.805 332 A HN 0.159 nan 8.150 nan 0.000 0.449 333 K N -1.110 119.121 120.400 -0.282 0.000 2.487 333 K HA 0.125 4.458 4.320 0.021 0.000 0.192 333 K C 1.019 177.459 176.600 -0.267 0.000 1.027 333 K CA 0.640 56.718 56.287 -0.348 0.000 1.054 333 K CB -0.166 31.962 32.500 -0.621 0.000 0.824 333 K HN 0.706 nan 8.250 nan 0.000 0.510 334 G N 1.839 110.527 108.800 -0.188 0.000 2.176 334 G HA2 -0.250 3.723 3.960 0.021 0.000 0.252 334 G HA3 -0.250 3.723 3.960 0.021 0.000 0.252 334 G C 0.570 175.376 174.900 -0.157 0.000 1.024 334 G CA 0.147 45.169 45.100 -0.130 0.000 0.755 334 G HN 0.325 nan 8.290 nan 0.000 0.507 335 L N -1.582 119.502 121.223 -0.233 0.000 2.585 335 L HA 0.485 4.838 4.340 0.021 0.000 0.226 335 L C 1.347 178.174 176.870 -0.072 0.000 1.113 335 L CA 0.340 55.032 54.840 -0.247 0.000 0.876 335 L CB 0.068 41.746 42.059 -0.635 0.000 1.072 335 L HN 0.268 nan 8.230 nan 0.000 0.468 336 L N 0.000 121.215 121.223 -0.014 0.000 2.949 336 L HA 0.000 4.353 4.340 0.021 0.000 0.249 336 L CA 0.000 54.871 54.840 0.051 0.000 0.813 336 L CB 0.000 42.091 42.059 0.054 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502