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 2r0u_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGXXX EVQLAVNRVT EEAVAVKIVD MKXXXXXXXN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK GAKRPRVTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.517 177.584 -0.111 0.000 1.274 2 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 2 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 3 V N 1.927 121.769 119.914 -0.119 0.000 2.555 3 V HA 0.488 4.463 4.120 -0.243 0.000 0.286 3 V C -2.439 173.513 176.094 -0.237 0.000 1.044 3 V CA -1.222 60.980 62.300 -0.163 0.000 1.026 3 V CB -0.053 31.693 31.823 -0.128 0.000 0.981 3 V HN 0.489 nan 8.190 nan 0.000 0.480 4 P HA 0.355 nan 4.420 nan 0.000 0.272 4 P C 0.223 177.156 177.300 -0.611 0.000 1.223 4 P CA -0.078 62.614 63.100 -0.680 0.000 0.784 4 P CB 0.034 30.988 31.700 -1.243 0.000 0.923 5 F N -1.973 117.930 119.950 -0.079 0.000 2.590 5 F HA -0.277 4.100 4.527 -0.250 0.000 0.471 5 F C 1.536 177.242 175.800 -0.157 0.000 0.551 5 F CA 0.014 57.952 58.000 -0.104 0.000 1.228 5 F CB -1.908 37.033 39.000 -0.099 0.000 1.862 5 F HN 0.155 nan 8.300 nan 0.000 0.271 6 V N 1.250 121.149 119.914 -0.026 0.000 2.867 6 V HA -0.180 3.795 4.120 -0.243 0.000 0.260 6 V C 1.838 177.825 176.094 -0.179 0.000 1.099 6 V CA 2.549 64.774 62.300 -0.125 0.000 1.122 6 V CB -0.179 31.577 31.823 -0.113 0.000 0.708 6 V HN 0.305 nan 8.190 nan 0.000 0.490 7 E N -0.328 119.819 120.200 -0.088 0.000 2.479 7 E HA 0.111 4.316 4.350 -0.243 0.000 0.193 7 E C -0.098 176.493 176.600 -0.015 0.000 1.049 7 E CA -0.030 56.363 56.400 -0.012 0.000 0.870 7 E CB 0.049 29.767 29.700 0.030 0.000 0.944 7 E HN 0.608 nan 8.360 nan 0.000 0.492 8 D N 0.486 120.787 120.400 -0.165 0.000 2.225 8 D HA 0.197 4.691 4.640 -0.243 0.000 0.248 8 D C -0.622 175.469 176.300 -0.348 0.000 1.096 8 D CA -0.085 53.846 54.000 -0.115 0.000 0.863 8 D CB 0.496 41.252 40.800 -0.073 0.000 1.156 8 D HN -0.078 nan 8.370 nan 0.000 0.450 9 W N 1.419 122.724 121.300 0.009 0.000 2.656 9 W HA 0.285 4.790 4.660 -0.259 0.000 0.327 9 W C -0.279 176.240 176.519 0.001 0.000 1.041 9 W CA -0.801 56.556 57.345 0.021 0.000 1.229 9 W CB 1.287 30.799 29.460 0.086 0.000 1.397 9 W HN 0.050 nan 8.180 nan 0.000 0.479 10 D N 2.759 123.257 120.400 0.163 0.000 2.177 10 D HA 0.260 4.754 4.640 -0.243 0.000 0.247 10 D C -0.674 175.690 176.300 0.107 0.000 1.063 10 D CA -0.558 53.498 54.000 0.094 0.000 0.867 10 D CB 2.045 42.862 40.800 0.028 0.000 1.168 10 D HN -0.005 nan 8.370 nan 0.000 0.445 11 L N 2.603 123.870 121.223 0.073 0.000 2.295 11 L HA 0.064 4.258 4.340 -0.243 0.000 0.288 11 L C 1.282 178.167 176.870 0.025 0.000 1.079 11 L CA -0.074 54.794 54.840 0.047 0.000 0.830 11 L CB 0.866 42.949 42.059 0.040 0.000 1.200 11 L HN 0.323 nan 8.230 nan 0.000 0.438 12 V N 1.395 121.315 119.914 0.010 0.000 3.661 12 V HA 0.329 4.303 4.120 -0.243 0.000 0.271 12 V C 0.194 176.285 176.094 -0.005 0.000 1.315 12 V CA 0.297 62.597 62.300 -0.000 0.000 1.072 12 V CB -0.076 31.744 31.823 -0.006 0.000 0.830 12 V HN 0.867 nan 8.190 nan 0.000 0.443 13 Q N -0.696 119.099 119.800 -0.009 0.000 2.503 13 Q HA 0.343 4.537 4.340 -0.243 0.000 0.268 13 Q C -1.432 174.570 176.000 0.002 0.000 0.982 13 Q CA -0.407 55.395 55.803 -0.002 0.000 0.907 13 Q CB 1.234 29.971 28.738 -0.000 0.000 1.467 13 Q HN 0.151 nan 8.270 nan 0.000 0.394 14 T N 4.162 118.722 114.554 0.010 0.000 2.737 14 T HA 0.276 4.481 4.350 -0.243 0.000 0.296 14 T C 0.863 175.577 174.700 0.024 0.000 0.922 14 T CA -0.178 61.929 62.100 0.012 0.000 1.079 14 T CB 0.338 69.211 68.868 0.008 0.000 0.892 14 T HN 0.563 nan 8.240 nan 0.000 0.514 15 L N 2.415 123.657 121.223 0.032 0.000 2.168 15 L HA 0.355 4.550 4.340 -0.243 0.000 0.203 15 L C 1.396 178.285 176.870 0.032 0.000 1.078 15 L CA 0.209 55.083 54.840 0.056 0.000 0.780 15 L CB -0.009 42.106 42.059 0.092 0.000 0.939 15 L HN 0.722 nan 8.230 nan 0.000 0.451 16 G N -0.264 108.544 108.800 0.014 0.000 2.703 16 G HA2 0.489 4.303 3.960 -0.243 0.000 0.294 16 G HA3 0.489 4.303 3.960 -0.243 0.000 0.294 16 G C -1.957 172.936 174.900 -0.011 0.000 1.451 16 G CA -0.261 44.836 45.100 -0.005 0.000 0.869 16 G HN -0.051 nan 8.290 nan 0.000 0.516 17 E N -0.076 120.112 120.200 -0.020 0.000 2.390 17 E HA 0.693 4.898 4.350 -0.243 0.000 0.280 17 E C -0.471 176.113 176.600 -0.027 0.000 0.992 17 E CA -0.331 56.057 56.400 -0.021 0.000 0.790 17 E CB 2.059 31.750 29.700 -0.015 0.000 1.248 17 E HN 1.954 nan 8.360 nan 0.000 0.447 23 V N 1.495 121.401 119.914 -0.013 0.000 2.444 23 V HA 0.380 4.354 4.120 -0.243 0.000 0.294 23 V C -0.457 175.636 176.094 -0.002 0.000 1.022 23 V CA -0.565 61.731 62.300 -0.008 0.000 0.850 23 V CB 1.395 33.224 31.823 0.010 0.000 0.992 23 V HN 0.572 nan 8.190 nan 0.000 0.426 24 Q N 2.563 122.353 119.800 -0.016 0.000 2.345 24 Q HA 0.589 4.784 4.340 -0.243 0.000 0.268 24 Q C -1.088 174.891 176.000 -0.034 0.000 1.054 24 Q CA -1.078 54.715 55.803 -0.016 0.000 0.835 24 Q CB 2.958 31.688 28.738 -0.014 0.000 1.339 24 Q HN 0.626 nan 8.270 nan 0.000 0.447 25 L N 1.782 122.975 121.223 -0.050 0.000 2.313 25 L HA 0.533 4.728 4.340 -0.243 0.000 0.282 25 L C -1.111 175.715 176.870 -0.074 0.000 1.092 25 L CA 0.253 55.013 54.840 -0.134 0.000 0.831 25 L CB 0.633 42.554 42.059 -0.230 0.000 1.159 25 L HN 0.659 nan 8.230 nan 0.000 0.442 26 A N 5.312 128.110 122.820 -0.038 0.000 2.330 26 A HA 0.770 4.945 4.320 -0.243 0.000 0.327 26 A C -1.077 176.658 177.584 0.252 0.000 1.155 26 A CA -0.570 51.536 52.037 0.115 0.000 0.803 26 A CB 1.309 20.372 19.000 0.105 0.000 1.208 26 A HN 0.550 nan 8.150 nan 0.000 0.477 27 V N 3.553 123.633 119.914 0.276 0.000 2.487 27 V HA 0.262 4.237 4.120 -0.243 0.000 0.298 27 V C 0.235 176.386 176.094 0.095 0.000 1.028 27 V CA -1.040 61.381 62.300 0.201 0.000 0.860 27 V CB 1.725 33.578 31.823 0.050 0.000 0.991 27 V HN 0.972 nan 8.190 nan 0.000 0.427 28 N N 3.703 122.291 118.700 -0.187 0.000 2.468 28 N HA 0.058 4.652 4.740 -0.243 0.000 0.265 28 N C 1.330 176.599 175.510 -0.402 0.000 1.199 28 N CA -0.053 52.518 53.050 -0.799 0.000 0.928 28 N CB 0.975 38.802 38.487 -1.100 0.000 1.059 28 N HN 0.745 nan 8.380 nan 0.000 0.467 29 R N 3.217 123.491 120.500 -0.378 0.000 2.105 29 R HA -0.114 4.080 4.340 -0.243 0.000 0.239 29 R C 1.067 177.272 176.300 -0.158 0.000 1.135 29 R CA 1.624 57.599 56.100 -0.208 0.000 0.967 29 R CB 0.051 30.241 30.300 -0.183 0.000 0.861 29 R HN 0.484 nan 8.270 nan 0.000 0.442 30 V N -0.095 119.710 119.914 -0.181 0.000 2.341 30 V HA -0.123 3.851 4.120 -0.243 0.000 0.240 30 V C 2.389 178.414 176.094 -0.113 0.000 1.035 30 V CA 1.986 64.223 62.300 -0.105 0.000 1.033 30 V CB -0.135 31.642 31.823 -0.078 0.000 0.678 30 V HN 0.655 nan 8.190 nan 0.000 0.464 31 T N -2.733 111.723 114.554 -0.163 0.000 3.067 31 T HA 0.001 4.206 4.350 -0.243 0.000 0.257 31 T C 0.878 175.524 174.700 -0.090 0.000 1.105 31 T CA 0.881 62.912 62.100 -0.116 0.000 1.104 31 T CB -0.180 68.616 68.868 -0.120 0.000 0.925 31 T HN 0.634 nan 8.240 nan 0.000 0.498 32 E N 0.245 120.375 120.200 -0.116 0.000 3.496 32 E HA -0.176 4.028 4.350 -0.243 0.000 0.300 32 E C -0.402 176.194 176.600 -0.007 0.000 0.877 32 E CA 0.606 56.969 56.400 -0.061 0.000 1.050 32 E CB -1.924 27.758 29.700 -0.030 0.000 1.532 32 E HN 0.745 nan 8.360 nan 0.000 0.447 33 E N 0.332 120.525 120.200 -0.012 0.000 2.413 33 E HA 0.287 4.491 4.350 -0.243 0.000 0.263 33 E C 0.003 176.741 176.600 0.229 0.000 1.015 33 E CA 0.505 56.967 56.400 0.102 0.000 0.916 33 E CB 0.665 30.437 29.700 0.121 0.000 0.947 33 E HN 0.309 nan 8.360 nan 0.000 0.440 34 A N 2.489 125.445 122.820 0.226 0.000 2.324 34 A HA 0.628 4.803 4.320 -0.243 0.000 0.330 34 A C -0.524 177.207 177.584 0.246 0.000 1.165 34 A CA -0.621 51.531 52.037 0.191 0.000 0.813 34 A CB 0.920 19.927 19.000 0.012 0.000 1.197 34 A HN 0.426 nan 8.150 nan 0.000 0.484 35 V N -1.629 118.385 119.914 0.167 0.000 3.159 35 V HA 0.960 4.934 4.120 -0.243 0.000 0.308 35 V C -0.171 175.969 176.094 0.077 0.000 1.190 35 V CA -0.484 61.923 62.300 0.178 0.000 1.037 35 V CB 1.395 33.258 31.823 0.066 0.000 1.060 35 V HN 1.850 nan 8.190 nan 0.000 0.437 36 A N 1.542 124.441 122.820 0.133 0.000 2.304 36 A HA 0.857 5.031 4.320 -0.243 0.000 0.323 36 A C -0.633 176.911 177.584 -0.066 0.000 1.195 36 A CA -0.655 51.421 52.037 0.065 0.000 0.826 36 A CB 1.344 20.441 19.000 0.162 0.000 1.184 36 A HN 1.441 nan 8.150 nan 0.000 0.496 37 V N 3.320 123.148 119.914 -0.144 0.000 2.409 37 V HA 0.326 4.300 4.120 -0.243 0.000 0.291 37 V C 0.165 176.170 176.094 -0.148 0.000 1.020 37 V CA -0.644 61.478 62.300 -0.297 0.000 0.848 37 V CB 1.554 33.105 31.823 -0.452 0.000 0.990 37 V HN 0.897 nan 8.190 nan 0.000 0.430 38 K N 5.415 125.744 120.400 -0.119 0.000 2.248 38 K HA 0.599 4.774 4.320 -0.243 0.000 0.281 38 K C -1.069 175.481 176.600 -0.084 0.000 1.054 38 K CA -0.467 55.786 56.287 -0.057 0.000 0.903 38 K CB 0.755 33.252 32.500 -0.005 0.000 1.077 38 K HN 0.615 nan 8.250 nan 0.000 0.474 39 I N 4.725 125.240 120.570 -0.092 0.000 2.354 39 I HA 0.200 4.224 4.170 -0.243 0.000 0.286 39 I C -0.662 175.361 176.117 -0.157 0.000 1.007 39 I CA -1.017 60.177 61.300 -0.177 0.000 1.167 39 I CB 1.775 39.690 38.000 -0.142 0.000 1.320 39 I HN 0.154 nan 8.210 nan 0.000 0.458 40 V N 4.998 124.799 119.914 -0.188 0.000 2.370 40 V HA 0.168 4.143 4.120 -0.243 0.000 0.283 40 V C 0.211 176.225 176.094 -0.133 0.000 1.023 40 V CA -0.585 61.641 62.300 -0.124 0.000 0.857 40 V CB 1.676 33.449 31.823 -0.084 0.000 0.985 40 V HN 0.685 nan 8.190 nan 0.000 0.443 41 D N 5.606 125.950 120.400 -0.093 0.000 2.498 41 D HA 0.094 4.588 4.640 -0.243 0.000 0.229 41 D C 0.279 176.547 176.300 -0.053 0.000 1.188 41 D CA -0.185 53.771 54.000 -0.073 0.000 1.028 41 D CB 0.449 41.219 40.800 -0.051 0.000 1.087 41 D HN 0.491 nan 8.370 nan 0.000 0.510 42 M N 3.880 123.447 119.600 -0.055 0.000 2.612 42 M HA -0.040 4.294 4.480 -0.243 0.000 0.336 42 M C -0.360 175.927 176.300 -0.023 0.000 1.699 42 M CA 0.710 55.990 55.300 -0.034 0.000 1.284 42 M CB -0.056 32.528 32.600 -0.027 0.000 1.957 42 M HN -0.019 nan 8.290 nan 0.000 0.456 52 I N 2.705 123.253 120.570 -0.037 0.000 2.286 52 I HA -0.015 4.009 4.170 -0.243 0.000 0.248 52 I C 2.035 178.114 176.117 -0.064 0.000 1.115 52 I CA 1.978 63.253 61.300 -0.041 0.000 1.392 52 I CB -0.354 37.628 38.000 -0.030 0.000 1.065 52 I HN 0.193 nan 8.210 nan 0.000 0.418 53 K N 0.972 121.337 120.400 -0.059 0.000 2.211 53 K HA -0.184 3.991 4.320 -0.243 0.000 0.203 53 K C 2.142 178.685 176.600 -0.095 0.000 1.050 53 K CA 1.588 57.829 56.287 -0.078 0.000 0.945 53 K CB -0.278 32.193 32.500 -0.049 0.000 0.732 53 K HN 0.373 nan 8.250 nan 0.000 0.451 54 K N 0.685 121.040 120.400 -0.075 0.000 2.062 54 K HA -0.089 4.086 4.320 -0.243 0.000 0.205 54 K C 1.977 178.522 176.600 -0.093 0.000 1.051 54 K CA 1.539 57.783 56.287 -0.073 0.000 0.941 54 K CB -0.107 32.364 32.500 -0.047 0.000 0.719 54 K HN 0.287 nan 8.250 nan 0.000 0.440 55 E N 0.257 120.406 120.200 -0.085 0.000 2.118 55 E HA -0.200 4.004 4.350 -0.243 0.000 0.195 55 E C 1.794 178.255 176.600 -0.232 0.000 0.992 55 E CA 1.429 57.776 56.400 -0.089 0.000 0.804 55 E CB -0.052 29.620 29.700 -0.046 0.000 0.741 55 E HN 0.380 nan 8.360 nan 0.000 0.458 56 I N 0.199 120.603 120.570 -0.277 0.000 2.233 56 I HA -0.278 3.747 4.170 -0.243 0.000 0.243 56 I C 2.464 178.308 176.117 -0.454 0.000 1.093 56 I CA 0.539 61.547 61.300 -0.486 0.000 1.380 56 I CB -0.156 37.594 38.000 -0.416 0.000 1.067 56 I HN 0.321 nan 8.210 nan 0.000 0.413 57 C N 0.665 119.808 119.300 -0.262 0.000 2.425 57 C HA -0.107 4.207 4.460 -0.243 0.000 0.277 57 C C 2.715 177.594 174.990 -0.185 0.000 1.280 57 C CA 0.553 59.463 59.018 -0.180 0.000 1.744 57 C CB -0.798 26.877 27.740 -0.108 0.000 1.989 57 C HN 0.429 nan 8.230 nan 0.000 0.491 58 I N 0.995 121.447 120.570 -0.197 0.000 2.286 58 I HA -0.160 3.865 4.170 -0.243 0.000 0.245 58 I C 2.363 178.284 176.117 -0.326 0.000 1.104 58 I CA 1.225 62.407 61.300 -0.195 0.000 1.397 58 I CB -0.593 37.343 38.000 -0.105 0.000 1.072 58 I HN 0.431 nan 8.210 nan 0.000 0.417 59 N N 1.247 119.667 118.700 -0.467 0.000 2.149 59 N HA -0.189 4.405 4.740 -0.243 0.000 0.188 59 N C 1.663 176.931 175.510 -0.403 0.000 1.019 59 N CA 1.250 53.953 53.050 -0.578 0.000 0.857 59 N CB -0.099 37.846 38.487 -0.904 0.000 0.997 59 N HN 0.410 nan 8.380 nan 0.000 0.426 60 K N 0.442 120.616 120.400 -0.378 0.000 2.280 60 K HA -0.019 4.156 4.320 -0.243 0.000 0.202 60 K C 1.803 178.395 176.600 -0.014 0.000 1.047 60 K CA 0.877 57.124 56.287 -0.067 0.000 0.942 60 K CB -0.039 32.450 32.500 -0.019 0.000 0.739 60 K HN 0.265 nan 8.250 nan 0.000 0.457 61 M N 0.686 120.243 119.600 -0.071 0.000 2.558 61 M HA 0.058 4.392 4.480 -0.243 0.000 0.255 61 M C 0.220 176.538 176.300 0.029 0.000 1.113 61 M CA 0.537 55.825 55.300 -0.020 0.000 1.097 61 M CB 0.051 32.624 32.600 -0.046 0.000 1.426 61 M HN -0.032 nan 8.290 nan 0.000 0.488 62 L N 1.327 122.546 121.223 -0.008 0.000 2.292 62 L HA 0.359 4.553 4.340 -0.243 0.000 0.284 62 L C -0.209 176.712 176.870 0.084 0.000 1.065 62 L CA -0.469 54.413 54.840 0.072 0.000 0.806 62 L CB 0.451 42.441 42.059 -0.116 0.000 1.175 62 L HN 0.096 nan 8.230 nan 0.000 0.431 63 N N 2.336 121.097 118.700 0.102 0.000 2.701 63 N HA 0.264 4.859 4.740 -0.243 0.000 0.258 63 N C -1.437 173.928 175.510 -0.242 0.000 1.262 63 N CA -0.364 52.674 53.050 -0.020 0.000 0.780 63 N CB 0.602 39.120 38.487 0.050 0.000 1.380 63 N HN 0.644 nan 8.380 nan 0.000 0.548 64 H N 1.338 120.164 119.070 -0.407 0.000 3.046 64 H HA 0.174 4.584 4.556 -0.244 0.000 0.363 64 H C 0.284 175.473 175.328 -0.230 0.000 1.203 64 H CA -0.339 55.397 56.048 -0.519 0.000 1.169 64 H CB 1.779 30.886 29.762 -1.093 0.000 1.851 64 H HN 0.580 nan 8.280 nan 0.000 0.546 65 E N 1.985 121.802 120.200 -0.638 0.000 2.265 65 E HA -0.158 4.046 4.350 -0.243 0.000 0.196 65 E C -0.222 176.337 176.600 -0.069 0.000 0.996 65 E CA 1.351 57.574 56.400 -0.295 0.000 0.832 65 E CB -0.032 29.487 29.700 -0.301 0.000 0.756 65 E HN 0.451 nan 8.360 nan 0.000 0.491 66 N N 0.329 119.125 118.700 0.161 0.000 2.273 66 N HA 0.165 4.760 4.740 -0.243 0.000 0.231 66 N C -1.452 174.182 175.510 0.206 0.000 1.134 66 N CA -0.185 52.995 53.050 0.218 0.000 0.856 66 N CB 1.645 40.281 38.487 0.247 0.000 1.068 66 N HN -0.096 nan 8.380 nan 0.000 0.510 67 V N 1.015 121.037 119.914 0.180 0.000 2.577 67 V HA 0.260 4.235 4.120 -0.243 0.000 0.303 67 V C 0.147 176.320 176.094 0.133 0.000 1.042 67 V CA -1.040 61.377 62.300 0.196 0.000 0.872 67 V CB 2.202 34.141 31.823 0.193 0.000 0.998 67 V HN -0.155 nan 8.190 nan 0.000 0.423 68 V N 4.637 124.657 119.914 0.175 0.000 2.506 68 V HA -0.014 3.961 4.120 -0.243 0.000 0.296 68 V C 0.719 176.844 176.094 0.052 0.000 1.004 68 V CA 0.193 62.559 62.300 0.110 0.000 1.150 68 V CB 0.059 31.965 31.823 0.138 0.000 0.911 68 V HN 0.807 nan 8.190 nan 0.000 0.476 69 K N 4.091 124.461 120.400 -0.050 0.000 2.401 69 K HA 0.210 4.384 4.320 -0.243 0.000 0.278 69 K C -0.521 175.923 176.600 -0.260 0.000 1.018 69 K CA -0.071 56.126 56.287 -0.151 0.000 0.981 69 K CB 0.338 32.707 32.500 -0.219 0.000 0.933 69 K HN 0.519 nan 8.250 nan 0.000 0.477 70 F N 4.414 124.193 119.950 -0.286 0.000 2.415 70 F HA 0.233 4.636 4.527 -0.208 0.000 0.348 70 F C -0.331 175.380 175.800 -0.149 0.000 1.119 70 F CA -0.450 57.425 58.000 -0.209 0.000 1.069 70 F CB 0.559 39.516 39.000 -0.072 0.000 1.124 70 F HN 0.588 nan 8.300 nan 0.000 0.472 71 Y N 3.591 123.631 120.300 -0.433 0.000 2.479 71 Y HA 0.528 4.924 4.550 -0.257 0.000 0.283 71 Y C 1.381 176.976 175.900 -0.508 0.000 1.109 71 Y CA 0.030 57.930 58.100 -0.333 0.000 1.239 71 Y CB -0.240 38.100 38.460 -0.199 0.000 1.108 71 Y HN 0.674 nan 8.280 nan 0.000 0.548 72 G N -1.116 107.201 108.800 -0.804 0.000 2.327 72 G HA2 0.394 4.209 3.960 -0.243 0.000 0.291 72 G HA3 0.394 4.209 3.960 -0.243 0.000 0.291 72 G C -1.953 172.887 174.900 -0.100 0.000 1.290 72 G CA -0.608 44.210 45.100 -0.471 0.000 0.857 72 G HN 0.405 nan 8.290 nan 0.000 0.520 73 H N -1.896 117.225 119.070 0.085 0.000 3.012 73 H HA 0.883 5.329 4.556 -0.182 0.000 0.367 73 H C -0.719 174.751 175.328 0.238 0.000 1.211 73 H CA -1.078 55.140 56.048 0.283 0.000 1.139 73 H CB 2.166 32.145 29.762 0.362 0.000 1.838 73 H HN 0.598 nan 8.280 nan 0.000 0.550 74 R N 1.243 121.928 120.500 0.307 0.000 2.532 74 R HA 0.406 4.601 4.340 -0.243 0.000 0.297 74 R C 0.204 176.690 176.300 0.311 0.000 0.984 74 R CA -0.650 55.576 56.100 0.210 0.000 0.884 74 R CB 1.217 31.668 30.300 0.252 0.000 1.182 74 R HN 0.855 nan 8.270 nan 0.000 0.442 75 R N 1.481 122.101 120.500 0.200 0.000 2.057 75 R HA -0.005 4.189 4.340 -0.243 0.000 0.229 75 R C -0.274 176.137 176.300 0.184 0.000 1.136 75 R CA 0.936 57.147 56.100 0.185 0.000 0.952 75 R CB -0.088 30.294 30.300 0.136 0.000 0.848 75 R HN 0.747 nan 8.270 nan 0.000 0.430 76 E N 0.039 120.346 120.200 0.178 0.000 2.197 76 E HA -0.285 3.920 4.350 -0.243 0.000 0.184 76 E C 0.285 176.965 176.600 0.132 0.000 1.439 76 E CA 0.155 56.663 56.400 0.180 0.000 0.688 76 E CB -1.267 28.616 29.700 0.305 0.000 1.090 76 E HN 0.607 nan 8.360 nan 0.000 0.341 77 G N 1.218 110.071 108.800 0.089 0.000 2.650 77 G HA2 -0.412 3.403 3.960 -0.243 0.000 0.264 77 G HA3 -0.412 3.403 3.960 -0.243 0.000 0.264 77 G C 0.449 175.378 174.900 0.047 0.000 1.263 77 G CA 0.321 45.458 45.100 0.062 0.000 0.960 77 G HN 0.447 nan 8.290 nan 0.000 0.548 78 N N 0.191 118.908 118.700 0.029 0.000 2.250 78 N HA 0.371 4.966 4.740 -0.243 0.000 0.190 78 N C 0.510 176.006 175.510 -0.024 0.000 1.116 78 N CA 0.007 53.062 53.050 0.008 0.000 0.881 78 N CB 0.690 39.179 38.487 0.003 0.000 1.006 78 N HN 0.489 nan 8.380 nan 0.000 0.491 79 I N 1.544 122.088 120.570 -0.043 0.000 2.337 79 I HA 0.106 4.131 4.170 -0.243 0.000 0.291 79 I C -0.038 175.925 176.117 -0.256 0.000 1.046 79 I CA -0.370 60.830 61.300 -0.166 0.000 1.324 79 I CB 1.021 38.904 38.000 -0.195 0.000 1.409 79 I HN 0.080 nan 8.210 nan 0.000 0.494 80 Q N 5.851 125.500 119.800 -0.252 0.000 2.235 80 Q HA 0.360 4.554 4.340 -0.243 0.000 0.250 80 Q C -1.766 174.034 176.000 -0.333 0.000 0.909 80 Q CA -0.243 55.470 55.803 -0.149 0.000 0.910 80 Q CB 1.159 29.896 28.738 -0.001 0.000 1.223 80 Q HN 0.432 nan 8.270 nan 0.000 0.432 81 Y N 3.400 123.764 120.300 0.107 0.000 2.328 81 Y HA 0.408 4.815 4.550 -0.238 0.000 0.333 81 Y C -0.821 175.135 175.900 0.093 0.000 0.958 81 Y CA -0.776 57.334 58.100 0.018 0.000 1.167 81 Y CB 1.099 39.580 38.460 0.035 0.000 1.151 81 Y HN 0.415 nan 8.280 nan 0.000 0.470 82 L N 4.718 126.002 121.223 0.102 0.000 2.287 82 L HA 0.493 4.687 4.340 -0.243 0.000 0.287 82 L C -1.125 175.712 176.870 -0.054 0.000 1.022 82 L CA -0.635 54.325 54.840 0.201 0.000 0.814 82 L CB 0.866 43.090 42.059 0.274 0.000 1.217 82 L HN 0.475 nan 8.230 nan 0.000 0.420 83 F N 4.260 124.161 119.950 -0.081 0.000 2.404 83 F HA 0.611 5.104 4.527 -0.057 0.000 0.354 83 F C 0.003 175.722 175.800 -0.136 0.000 1.122 83 F CA -0.326 57.604 58.000 -0.117 0.000 1.080 83 F CB 1.299 40.184 39.000 -0.192 0.000 1.131 83 F HN 0.232 nan 8.300 nan 0.000 0.471 84 L N 1.082 122.353 121.223 0.080 0.000 2.341 84 L HA 0.399 4.593 4.340 -0.243 0.000 0.254 84 L C -0.165 176.689 176.870 -0.026 0.000 1.040 84 L CA -1.112 53.668 54.840 -0.100 0.000 0.837 84 L CB 1.698 43.783 42.059 0.042 0.000 1.425 84 L HN 0.453 nan 8.230 nan 0.000 0.414 85 E N 0.571 120.641 120.200 -0.216 0.000 2.465 85 E HA -0.102 4.103 4.350 -0.243 0.000 0.260 85 E C -1.446 175.277 176.600 0.206 0.000 0.980 85 E CA 0.023 56.465 56.400 0.070 0.000 0.927 85 E CB 0.452 30.141 29.700 -0.018 0.000 0.934 85 E HN 0.391 nan 8.360 nan 0.000 0.459 86 Y N 4.884 125.277 120.300 0.155 0.000 2.359 86 Y HA 0.237 4.641 4.550 -0.244 0.000 0.334 86 Y C -0.856 175.099 175.900 0.091 0.000 1.058 86 Y CA -1.360 56.806 58.100 0.110 0.000 1.244 86 Y CB 0.662 39.196 38.460 0.123 0.000 1.187 86 Y HN 0.468 nan 8.280 nan 0.000 0.510 87 C N 6.338 125.383 119.300 -0.426 0.000 2.317 87 C HA 0.178 4.493 4.460 -0.243 0.000 0.306 87 C C 1.501 176.090 174.990 -0.668 0.000 1.087 87 C CA -0.067 58.712 59.018 -0.398 0.000 1.529 87 C CB -1.069 26.578 27.740 -0.154 0.000 1.880 87 C HN 0.992 nan 8.230 nan 0.000 0.417 88 S N 1.420 116.635 115.700 -0.809 0.000 2.469 88 S HA -0.088 4.237 4.470 -0.243 0.000 0.238 88 S C 1.740 176.219 174.600 -0.201 0.000 0.998 88 S CA 1.430 59.274 58.200 -0.593 0.000 0.957 88 S CB -0.204 62.846 63.200 -0.250 0.000 0.764 88 S HN 0.880 nan 8.310 nan 0.000 0.514 89 G N 0.772 109.484 108.800 -0.147 0.000 2.744 89 G HA2 0.434 4.249 3.960 -0.243 0.000 0.211 89 G HA3 0.434 4.249 3.960 -0.243 0.000 0.211 89 G C 0.961 175.835 174.900 -0.044 0.000 1.143 89 G CA 0.151 45.219 45.100 -0.054 0.000 0.788 89 G HN 1.176 nan 8.290 nan 0.000 0.534 90 G N 0.019 108.776 108.800 -0.072 0.000 2.593 90 G HA2 -0.224 3.590 3.960 -0.243 0.000 0.237 90 G HA3 -0.224 3.590 3.960 -0.243 0.000 0.237 90 G C -0.296 174.580 174.900 -0.040 0.000 1.312 90 G CA -0.180 44.899 45.100 -0.035 0.000 0.896 90 G HN 0.502 nan 8.290 nan 0.000 0.574 91 E N -0.096 120.096 120.200 -0.014 0.000 2.331 91 E HA 0.398 4.603 4.350 -0.243 0.000 0.272 91 E C 1.371 177.951 176.600 -0.034 0.000 1.036 91 E CA -0.485 55.905 56.400 -0.016 0.000 0.864 91 E CB 1.630 31.348 29.700 0.030 0.000 1.035 91 E HN 0.526 nan 8.360 nan 0.000 0.408 92 L N 3.708 124.864 121.223 -0.111 0.000 2.127 92 L HA -0.178 4.017 4.340 -0.243 0.000 0.211 92 L C 1.724 178.541 176.870 -0.088 0.000 1.089 92 L CA 1.588 56.294 54.840 -0.222 0.000 0.757 92 L CB -0.517 41.357 42.059 -0.308 0.000 0.899 92 L HN 0.700 nan 8.230 nan 0.000 0.434 93 F N 0.578 120.450 119.950 -0.131 0.000 2.154 93 F HA -0.277 4.104 4.527 -0.242 0.000 0.301 93 F C 2.003 177.766 175.800 -0.062 0.000 1.087 93 F CA 2.114 60.064 58.000 -0.083 0.000 1.274 93 F CB -0.324 38.636 39.000 -0.067 0.000 1.009 93 F HN 0.247 nan 8.300 nan 0.000 0.485 94 D N -0.260 120.224 120.400 0.141 0.000 2.363 94 D HA -0.042 4.452 4.640 -0.243 0.000 0.220 94 D C 1.809 178.091 176.300 -0.031 0.000 0.994 94 D CA 0.369 54.409 54.000 0.067 0.000 0.890 94 D CB -0.119 40.752 40.800 0.119 0.000 0.906 94 D HN 0.311 nan 8.370 nan 0.000 0.530 95 R N 0.162 120.624 120.500 -0.064 0.000 2.300 95 R HA 0.227 4.421 4.340 -0.243 0.000 0.199 95 R C 0.679 176.940 176.300 -0.065 0.000 0.920 95 R CA -0.146 55.934 56.100 -0.034 0.000 1.046 95 R CB 0.316 30.617 30.300 0.001 0.000 0.984 95 R HN 0.215 nan 8.270 nan 0.000 0.493 96 I N 1.973 122.445 120.570 -0.163 0.000 2.301 96 I HA 0.103 4.127 4.170 -0.243 0.000 0.292 96 I C 0.489 176.486 176.117 -0.200 0.000 1.046 96 I CA -0.355 60.831 61.300 -0.190 0.000 1.282 96 I CB 0.933 38.766 38.000 -0.279 0.000 1.409 96 I HN -0.101 nan 8.210 nan 0.000 0.484 97 E N 8.827 128.948 120.200 -0.131 0.000 2.290 97 E HA 0.234 4.439 4.350 -0.243 0.000 0.277 97 E C -2.276 174.244 176.600 -0.134 0.000 1.035 97 E CA -1.885 54.446 56.400 -0.115 0.000 0.873 97 E CB 0.842 30.498 29.700 -0.073 0.000 1.029 97 E HN 0.242 nan 8.360 nan 0.000 0.419 98 P HA -0.032 nan 4.420 nan 0.000 0.262 98 P C -0.540 176.694 177.300 -0.110 0.000 1.182 98 P CA 0.618 63.641 63.100 -0.129 0.000 0.761 98 P CB 0.385 32.026 31.700 -0.098 0.000 0.795 99 D N 1.141 121.465 120.400 -0.127 0.000 3.059 99 D HA -0.213 4.282 4.640 -0.243 0.000 0.213 99 D C 0.523 176.754 176.300 -0.116 0.000 1.144 99 D CA 1.307 55.233 54.000 -0.123 0.000 0.975 99 D CB -1.190 39.551 40.800 -0.099 0.000 1.125 99 D HN 0.363 nan 8.370 nan 0.000 0.412 100 I N -2.645 117.858 120.570 -0.112 0.000 3.739 100 I HA 0.427 4.452 4.170 -0.243 0.000 0.272 100 I C 1.877 177.932 176.117 -0.104 0.000 1.167 100 I CA 0.522 61.765 61.300 -0.095 0.000 1.386 100 I CB 0.303 38.260 38.000 -0.071 0.000 1.490 100 I HN 0.251 nan 8.210 nan 0.000 0.452 101 G N 2.208 110.942 108.800 -0.110 0.000 2.709 101 G HA2 -0.154 3.661 3.960 -0.243 0.000 0.228 101 G HA3 -0.154 3.661 3.960 -0.243 0.000 0.228 101 G C -0.265 174.599 174.900 -0.060 0.000 1.215 101 G CA 0.068 45.107 45.100 -0.101 0.000 1.003 101 G HN 0.391 nan 8.290 nan 0.000 0.584 102 M N -1.864 117.718 119.600 -0.030 0.000 2.833 102 M HA 0.679 5.014 4.480 -0.243 0.000 0.270 102 M C -3.264 173.041 176.300 0.008 0.000 1.209 102 M CA -1.642 53.661 55.300 0.005 0.000 0.826 102 M CB 1.339 33.974 32.600 0.058 0.000 1.657 102 M HN 0.364 nan 8.290 nan 0.000 0.492 103 P HA 0.115 nan 4.420 nan 0.000 0.265 103 P C -0.044 177.270 177.300 0.024 0.000 1.193 103 P CA 0.177 63.281 63.100 0.006 0.000 0.765 103 P CB 0.626 32.322 31.700 -0.006 0.000 0.823 104 E N 4.317 124.543 120.200 0.044 0.000 2.097 104 E HA -0.215 3.989 4.350 -0.243 0.000 0.196 104 E C -0.810 175.860 176.600 0.117 0.000 1.000 104 E CA 1.701 58.170 56.400 0.115 0.000 0.804 104 E CB -0.989 28.803 29.700 0.154 0.000 0.740 104 E HN 0.428 nan 8.360 nan 0.000 0.454 105 P HA -0.125 nan 4.420 nan 0.000 0.216 105 P C 0.542 177.761 177.300 -0.134 0.000 1.153 105 P CA 1.442 64.504 63.100 -0.063 0.000 0.848 105 P CB 0.007 31.669 31.700 -0.064 0.000 0.787 106 D N -0.617 119.703 120.400 -0.132 0.000 2.117 106 D HA -0.096 4.398 4.640 -0.243 0.000 0.198 106 D C 2.054 178.218 176.300 -0.226 0.000 0.982 106 D CA 1.523 55.352 54.000 -0.285 0.000 0.828 106 D CB -0.979 39.706 40.800 -0.191 0.000 0.967 106 D HN 0.036 nan 8.370 nan 0.000 0.464 107 A N 0.763 123.605 122.820 0.037 0.000 1.902 107 A HA -0.251 3.923 4.320 -0.243 0.000 0.217 107 A C 2.127 179.834 177.584 0.205 0.000 1.181 107 A CA 1.764 53.925 52.037 0.206 0.000 0.623 107 A CB -0.689 18.423 19.000 0.186 0.000 0.818 107 A HN 0.237 nan 8.150 nan 0.000 0.443 108 Q N -0.545 119.298 119.800 0.072 0.000 2.050 108 Q HA -0.226 3.969 4.340 -0.243 0.000 0.202 108 Q C 2.385 178.062 176.000 -0.538 0.000 0.980 108 Q CA 1.765 57.389 55.803 -0.299 0.000 0.840 108 Q CB -0.179 28.137 28.738 -0.704 0.000 0.898 108 Q HN 0.708 nan 8.270 nan 0.000 0.424 109 R N -0.674 119.588 120.500 -0.396 0.000 2.081 109 R HA -0.158 4.036 4.340 -0.243 0.000 0.235 109 R C 2.006 178.254 176.300 -0.087 0.000 1.131 109 R CA 1.653 57.579 56.100 -0.291 0.000 0.960 109 R CB -0.287 29.822 30.300 -0.317 0.000 0.856 109 R HN 0.215 nan 8.270 nan 0.000 0.436 110 F N -0.112 119.838 119.950 0.000 0.000 2.186 110 F HA -0.098 4.284 4.527 -0.243 0.000 0.299 110 F C 2.038 177.896 175.800 0.098 0.000 1.090 110 F CA 0.800 58.831 58.000 0.051 0.000 1.307 110 F CB -0.853 38.184 39.000 0.061 0.000 1.019 110 F HN 0.027 nan 8.300 nan 0.000 0.489 111 F N 0.295 120.347 119.950 0.171 0.000 2.146 111 F HA -0.177 4.205 4.527 -0.242 0.000 0.298 111 F C 2.593 178.518 175.800 0.208 0.000 1.096 111 F CA 1.746 59.848 58.000 0.171 0.000 1.275 111 F CB -0.788 38.343 39.000 0.218 0.000 1.008 111 F HN 0.064 nan 8.300 nan 0.000 0.480 112 H N -0.841 118.282 119.070 0.089 0.000 2.352 112 H HA -0.188 4.223 4.556 -0.243 0.000 0.299 112 H C 2.191 177.537 175.328 0.030 0.000 1.097 112 H CA 1.522 57.566 56.048 -0.006 0.000 1.311 112 H CB -0.120 29.565 29.762 -0.130 0.000 1.377 112 H HN 0.391 nan 8.280 nan 0.000 0.504 113 Q N 0.080 119.990 119.800 0.183 0.000 2.123 113 Q HA -0.115 4.080 4.340 -0.243 0.000 0.199 113 Q C 2.302 178.354 176.000 0.085 0.000 0.966 113 Q CA 0.825 56.715 55.803 0.145 0.000 0.845 113 Q CB 0.020 28.861 28.738 0.172 0.000 0.907 113 Q HN 0.310 nan 8.270 nan 0.000 0.439 114 L N 0.160 121.402 121.223 0.032 0.000 2.017 114 L HA -0.178 4.016 4.340 -0.243 0.000 0.208 114 L C 2.056 178.853 176.870 -0.121 0.000 1.073 114 L CA 1.724 56.529 54.840 -0.057 0.000 0.745 114 L CB -0.367 41.639 42.059 -0.088 0.000 0.894 114 L HN 0.207 nan 8.230 nan 0.000 0.432 115 M N -0.363 119.122 119.600 -0.191 0.000 2.117 115 M HA -0.146 4.188 4.480 -0.243 0.000 0.262 115 M C 2.434 178.702 176.300 -0.054 0.000 1.065 115 M CA 1.797 57.000 55.300 -0.163 0.000 1.114 115 M CB -1.724 30.807 32.600 -0.115 0.000 1.361 115 M HN 0.479 nan 8.290 nan 0.000 0.408 116 A N 0.155 122.990 122.820 0.026 0.000 1.908 116 A HA -0.044 4.130 4.320 -0.243 0.000 0.218 116 A C 2.442 180.001 177.584 -0.042 0.000 1.181 116 A CA 2.086 54.162 52.037 0.066 0.000 0.627 116 A CB -1.444 17.660 19.000 0.174 0.000 0.818 116 A HN 0.512 nan 8.150 nan 0.000 0.445 117 G N -0.650 108.135 108.800 -0.026 0.000 2.421 117 G HA2 -0.095 3.719 3.960 -0.243 0.000 0.216 117 G HA3 -0.095 3.719 3.960 -0.243 0.000 0.216 117 G C 1.518 176.376 174.900 -0.070 0.000 1.171 117 G CA 1.251 46.306 45.100 -0.075 0.000 0.775 117 G HN 0.323 nan 8.290 nan 0.000 0.543 118 V N 0.521 120.365 119.914 -0.117 0.000 2.295 118 V HA -0.169 3.806 4.120 -0.243 0.000 0.246 118 V C 3.024 178.935 176.094 -0.307 0.000 1.049 118 V CA 1.419 63.565 62.300 -0.257 0.000 1.024 118 V CB -0.491 31.145 31.823 -0.312 0.000 0.648 118 V HN 0.228 nan 8.190 nan 0.000 0.447 119 V N -0.632 119.186 119.914 -0.161 0.000 2.324 119 V HA -0.334 3.640 4.120 -0.243 0.000 0.250 119 V C 2.230 178.306 176.094 -0.029 0.000 1.060 119 V CA 2.701 64.964 62.300 -0.062 0.000 1.042 119 V CB -0.786 31.034 31.823 -0.006 0.000 0.650 119 V HN 0.697 nan 8.190 nan 0.000 0.450 120 Y N 0.500 120.686 120.300 -0.191 0.000 2.097 120 Y HA -0.250 4.153 4.550 -0.244 0.000 0.282 120 Y C 2.222 178.090 175.900 -0.053 0.000 1.152 120 Y CA 1.860 59.842 58.100 -0.198 0.000 1.136 120 Y CB -0.439 37.667 38.460 -0.591 0.000 0.975 120 Y HN 0.151 nan 8.280 nan 0.000 0.498 121 L N -0.575 120.570 121.223 -0.129 0.000 1.989 121 L HA -0.320 3.874 4.340 -0.243 0.000 0.211 121 L C 2.524 179.464 176.870 0.117 0.000 1.071 121 L CA 2.116 56.936 54.840 -0.033 0.000 0.749 121 L CB -1.019 41.167 42.059 0.212 0.000 0.890 121 L HN 0.387 nan 8.230 nan 0.000 0.431 122 H N -0.921 118.211 119.070 0.104 0.000 2.421 122 H HA -0.116 4.294 4.556 -0.243 0.000 0.298 122 H C 2.275 177.666 175.328 0.106 0.000 1.087 122 H CA 0.452 56.662 56.048 0.270 0.000 1.330 122 H CB -0.108 29.800 29.762 0.242 0.000 1.388 122 H HN 0.440 nan 8.280 nan 0.000 0.526 123 G N 1.394 110.242 108.800 0.080 0.000 2.448 123 G HA2 -0.193 3.621 3.960 -0.243 0.000 0.219 123 G HA3 -0.193 3.621 3.960 -0.243 0.000 0.219 123 G C 1.524 176.338 174.900 -0.143 0.000 1.127 123 G CA 0.959 46.036 45.100 -0.038 0.000 0.766 123 G HN 0.566 nan 8.290 nan 0.000 0.552 124 I N -3.001 117.428 120.570 -0.236 0.000 3.861 124 I HA 0.517 4.542 4.170 -0.243 0.000 0.329 124 I C 1.328 177.316 176.117 -0.215 0.000 1.321 124 I CA 0.255 61.408 61.300 -0.245 0.000 1.126 124 I CB 0.080 37.881 38.000 -0.331 0.000 1.018 124 I HN 0.129 nan 8.210 nan 0.000 0.407 125 G N 2.135 110.778 108.800 -0.262 0.000 2.147 125 G HA2 -0.181 3.634 3.960 -0.243 0.000 0.244 125 G HA3 -0.181 3.634 3.960 -0.243 0.000 0.244 125 G C -0.123 174.545 174.900 -0.387 0.000 1.005 125 G CA 0.056 44.783 45.100 -0.621 0.000 0.713 125 G HN 0.366 nan 8.290 nan 0.000 0.515 126 I N 0.681 121.298 120.570 0.078 0.000 2.441 126 I HA 0.581 4.605 4.170 -0.243 0.000 0.295 126 I C 0.490 176.975 176.117 0.613 0.000 0.994 126 I CA -0.498 60.978 61.300 0.292 0.000 1.144 126 I CB 1.552 39.656 38.000 0.174 0.000 1.314 126 I HN 0.107 nan 8.210 nan 0.000 0.445 127 T N 4.282 119.164 114.554 0.547 0.000 2.823 127 T HA 0.264 4.468 4.350 -0.243 0.000 0.279 127 T C 0.944 175.841 174.700 0.330 0.000 0.998 127 T CA -0.244 62.092 62.100 0.393 0.000 0.994 127 T CB 0.842 69.782 68.868 0.120 0.000 0.960 127 T HN 0.612 nan 8.240 nan 0.000 0.448 128 H N 4.477 123.677 119.070 0.216 0.000 2.343 128 H HA 0.131 4.541 4.556 -0.243 0.000 0.303 128 H C 1.189 176.538 175.328 0.036 0.000 1.068 128 H CA 1.707 57.809 56.048 0.090 0.000 1.359 128 H CB 0.197 29.945 29.762 -0.022 0.000 1.402 128 H HN 0.827 nan 8.280 nan 0.000 0.515 129 R N -0.399 120.239 120.500 0.230 0.000 3.922 129 R HA -0.179 4.015 4.340 -0.243 0.000 0.447 129 R C -0.550 175.845 176.300 0.158 0.000 1.035 129 R CA 1.179 57.371 56.100 0.153 0.000 1.289 129 R CB -1.692 28.658 30.300 0.083 0.000 1.906 129 R HN 0.343 nan 8.270 nan 0.000 0.540 130 D N 0.296 120.897 120.400 0.334 0.000 3.007 130 D HA 0.282 4.777 4.640 -0.243 0.000 0.363 130 D C -0.402 175.970 176.300 0.119 0.000 1.474 130 D CA -0.266 53.847 54.000 0.188 0.000 0.767 130 D CB 0.305 41.141 40.800 0.061 0.000 1.227 130 D HN 0.155 nan 8.370 nan 0.000 0.471 131 I N 2.196 122.759 120.570 -0.011 0.000 2.517 131 I HA 0.153 4.178 4.170 -0.243 0.000 0.285 131 I C 0.445 176.368 176.117 -0.323 0.000 1.106 131 I CA 0.537 61.677 61.300 -0.267 0.000 1.402 131 I CB 0.262 38.148 38.000 -0.190 0.000 1.399 131 I HN 0.067 nan 8.210 nan 0.000 0.535 132 K N 5.225 125.370 120.400 -0.424 0.000 2.642 132 K HA 0.413 4.588 4.320 -0.243 0.000 0.290 132 K C -2.879 173.527 176.600 -0.324 0.000 1.006 132 K CA -1.431 54.438 56.287 -0.696 0.000 0.869 132 K CB 1.092 32.857 32.500 -1.224 0.000 1.499 132 K HN -0.086 nan 8.250 nan 0.000 0.403 133 P HA -0.122 nan 4.420 nan 0.000 0.222 133 P C 0.212 177.520 177.300 0.013 0.000 1.147 133 P CA 1.192 64.279 63.100 -0.021 0.000 0.790 133 P CB 0.162 31.921 31.700 0.098 0.000 0.780 134 E N -0.973 119.212 120.200 -0.026 0.000 2.204 134 E HA -0.092 4.113 4.350 -0.243 0.000 0.194 134 E C 1.147 177.684 176.600 -0.105 0.000 0.989 134 E CA 0.798 57.137 56.400 -0.101 0.000 0.824 134 E CB -0.598 28.977 29.700 -0.209 0.000 0.756 134 E HN 0.214 nan 8.360 nan 0.000 0.477 135 N N -0.148 118.475 118.700 -0.128 0.000 2.235 135 N HA 0.131 4.726 4.740 -0.243 0.000 0.209 135 N C -0.768 174.662 175.510 -0.132 0.000 1.122 135 N CA 0.173 53.152 53.050 -0.119 0.000 0.845 135 N CB 0.579 38.992 38.487 -0.123 0.000 1.004 135 N HN 0.099 nan 8.380 nan 0.000 0.499 136 L N 1.478 122.626 121.223 -0.126 0.000 2.318 136 L HA 0.449 4.643 4.340 -0.243 0.000 0.277 136 L C -0.328 176.475 176.870 -0.111 0.000 1.008 136 L CA -0.397 54.366 54.840 -0.128 0.000 0.846 136 L CB 1.406 43.373 42.059 -0.154 0.000 1.220 136 L HN -0.220 nan 8.230 nan 0.000 0.423 137 L N 3.851 125.028 121.223 -0.076 0.000 2.375 137 L HA 0.582 4.776 4.340 -0.243 0.000 0.268 137 L C -0.395 176.432 176.870 -0.072 0.000 1.058 137 L CA -0.729 54.071 54.840 -0.067 0.000 0.803 137 L CB 1.572 43.608 42.059 -0.039 0.000 1.212 137 L HN 0.436 nan 8.230 nan 0.000 0.451 138 L N 1.219 122.398 121.223 -0.074 0.000 2.362 138 L HA 0.341 4.535 4.340 -0.243 0.000 0.275 138 L C -0.482 176.359 176.870 -0.049 0.000 0.998 138 L CA -0.895 53.920 54.840 -0.042 0.000 0.820 138 L CB 1.870 43.906 42.059 -0.038 0.000 1.270 138 L HN 0.647 nan 8.230 nan 0.000 0.415 139 D N 1.937 122.326 120.400 -0.018 0.000 2.440 139 D HA -0.022 4.472 4.640 -0.243 0.000 0.269 139 D C 1.022 177.306 176.300 -0.027 0.000 1.249 139 D CA -0.363 53.612 54.000 -0.043 0.000 1.055 139 D CB 0.428 41.223 40.800 -0.009 0.000 1.104 139 D HN 0.602 nan 8.370 nan 0.000 0.561 140 E N 0.076 120.262 120.200 -0.022 0.000 2.204 140 E HA -0.250 3.955 4.350 -0.243 0.000 0.195 140 E C 1.119 177.732 176.600 0.021 0.000 0.990 140 E CA 0.980 57.381 56.400 0.002 0.000 0.821 140 E CB -0.314 29.398 29.700 0.020 0.000 0.750 140 E HN 0.487 nan 8.360 nan 0.000 0.477 141 R N 0.592 121.108 120.500 0.027 0.000 2.466 141 R HA 0.059 4.253 4.340 -0.243 0.000 0.279 141 R C -0.441 175.893 176.300 0.056 0.000 0.976 141 R CA 0.258 56.378 56.100 0.034 0.000 1.081 141 R CB 0.254 30.569 30.300 0.026 0.000 1.215 141 R HN -0.028 nan 8.270 nan 0.000 0.546 142 D N 0.316 120.765 120.400 0.081 0.000 2.945 142 D HA -0.181 4.314 4.640 -0.243 0.000 0.225 142 D C -0.924 175.512 176.300 0.226 0.000 1.158 142 D CA 1.036 55.139 54.000 0.172 0.000 0.805 142 D CB -1.494 39.421 40.800 0.191 0.000 1.098 142 D HN 0.390 nan 8.370 nan 0.000 0.426 143 N N 0.255 119.034 118.700 0.131 0.000 2.488 143 N HA 0.327 4.921 4.740 -0.243 0.000 0.274 143 N C 0.295 175.881 175.510 0.127 0.000 1.111 143 N CA -0.437 52.689 53.050 0.127 0.000 0.974 143 N CB 1.131 39.659 38.487 0.067 0.000 1.089 143 N HN 0.219 nan 8.380 nan 0.000 0.465 144 L N 2.570 123.891 121.223 0.162 0.000 2.349 144 L HA 0.302 4.496 4.340 -0.243 0.000 0.275 144 L C -0.616 176.291 176.870 0.061 0.000 1.115 144 L CA -0.092 54.798 54.840 0.083 0.000 0.820 144 L CB 0.270 42.392 42.059 0.106 0.000 1.135 144 L HN 0.418 nan 8.230 nan 0.000 0.445 145 K N 6.815 127.232 120.400 0.028 0.000 2.541 145 K HA 0.421 4.595 4.320 -0.243 0.000 0.250 145 K C -1.025 175.598 176.600 0.038 0.000 0.950 145 K CA -0.612 55.708 56.287 0.054 0.000 0.805 145 K CB 2.285 34.815 32.500 0.051 0.000 1.166 145 K HN 0.583 nan 8.250 nan 0.000 0.430 146 I N 2.419 123.032 120.570 0.072 0.000 2.556 146 I HA -0.015 4.010 4.170 -0.243 0.000 0.284 146 I C 0.925 177.104 176.117 0.102 0.000 1.114 146 I CA 0.470 61.776 61.300 0.010 0.000 1.418 146 I CB 0.821 38.837 38.000 0.028 0.000 1.394 146 I HN 0.668 nan 8.210 nan 0.000 0.552 147 S N 3.623 119.312 115.700 -0.020 0.000 2.704 147 S HA 0.521 4.846 4.470 -0.243 0.000 0.296 147 S C -0.626 173.914 174.600 -0.101 0.000 1.138 147 S CA -0.761 57.467 58.200 0.047 0.000 0.875 147 S CB 1.909 65.139 63.200 0.050 0.000 1.151 147 S HN 0.726 nan 8.310 nan 0.000 0.500 148 D N -0.402 119.982 120.400 -0.027 0.000 3.729 148 D HA -0.152 4.343 4.640 -0.243 0.000 0.242 148 D C -0.879 175.183 176.300 -0.397 0.000 1.091 148 D CA 0.360 54.298 54.000 -0.104 0.000 1.096 148 D CB -1.451 39.300 40.800 -0.080 0.000 0.901 148 D HN 0.528 nan 8.370 nan 0.000 0.416 149 F N 0.321 120.212 119.950 -0.097 0.000 2.660 149 F HA 0.350 4.732 4.527 -0.242 0.000 0.297 149 F C 2.246 177.945 175.800 -0.168 0.000 1.132 149 F CA 0.200 58.091 58.000 -0.182 0.000 1.372 149 F CB 0.588 39.527 39.000 -0.101 0.000 1.003 149 F HN 0.368 nan 8.300 nan 0.000 0.524 150 G N 0.005 108.767 108.800 -0.065 0.000 2.443 150 G HA2 -0.139 3.675 3.960 -0.243 0.000 0.219 150 G HA3 -0.139 3.675 3.960 -0.243 0.000 0.219 150 G C 1.398 176.255 174.900 -0.071 0.000 1.131 150 G CA 0.570 45.638 45.100 -0.054 0.000 0.775 150 G HN 0.401 nan 8.290 nan 0.000 0.547 151 L N 0.282 121.428 121.223 -0.129 0.000 2.693 151 L HA 0.405 4.599 4.340 -0.243 0.000 0.235 151 L C 1.501 178.323 176.870 -0.080 0.000 1.127 151 L CA -0.467 54.316 54.840 -0.096 0.000 0.914 151 L CB 0.197 42.196 42.059 -0.100 0.000 1.193 151 L HN 0.188 nan 8.230 nan 0.000 0.502 152 A N 0.045 122.814 122.820 -0.085 0.000 2.366 152 A HA 0.512 4.687 4.320 -0.243 0.000 0.249 152 A C 0.167 177.791 177.584 0.067 0.000 1.084 152 A CA 0.394 52.444 52.037 0.021 0.000 0.794 152 A CB 0.778 19.888 19.000 0.183 0.000 1.034 152 A HN 0.109 nan 8.150 nan 0.000 0.491 153 T N -0.591 114.033 114.554 0.117 0.000 2.802 153 T HA 0.437 4.641 4.350 -0.243 0.000 0.311 153 T C -1.319 173.471 174.700 0.149 0.000 1.405 153 T CA -0.410 61.749 62.100 0.098 0.000 1.016 153 T CB 1.068 69.976 68.868 0.067 0.000 1.352 153 T HN 0.711 nan 8.240 nan 0.000 0.498 154 V N 5.036 125.004 119.914 0.090 0.000 2.408 154 V HA 0.314 4.289 4.120 -0.243 0.000 0.267 154 V C 0.770 176.923 176.094 0.098 0.000 1.047 154 V CA -0.035 62.304 62.300 0.065 0.000 0.937 154 V CB 0.149 31.985 31.823 0.022 0.000 0.999 154 V HN 0.843 nan 8.190 nan 0.000 0.472 155 F N 3.016 122.984 119.950 0.030 0.000 2.704 155 F HA 0.509 4.890 4.527 -0.243 0.000 0.304 155 F C 0.709 176.526 175.800 0.027 0.000 1.094 155 F CA -0.388 57.619 58.000 0.011 0.000 1.275 155 F CB 0.256 39.253 39.000 -0.004 0.000 1.073 155 F HN 0.324 nan 8.300 nan 0.000 0.586 156 R N 0.670 120.836 120.500 -0.555 0.000 2.538 156 R HA 0.393 4.587 4.340 -0.243 0.000 0.292 156 R C -2.477 173.736 176.300 -0.146 0.000 1.008 156 R CA -0.652 55.218 56.100 -0.383 0.000 0.896 156 R CB 1.768 31.698 30.300 -0.617 0.000 1.187 156 R HN 0.254 nan 8.270 nan 0.000 0.440 157 Y N 3.435 123.633 120.300 -0.169 0.000 2.441 157 Y HA 0.199 4.602 4.550 -0.244 0.000 0.334 157 Y C -0.332 175.517 175.900 -0.085 0.000 1.061 157 Y CA -0.500 57.528 58.100 -0.121 0.000 1.032 157 Y CB 1.690 40.095 38.460 -0.092 0.000 1.266 157 Y HN 0.947 nan 8.280 nan 0.000 0.441 158 N N 4.188 122.614 118.700 -0.457 0.000 2.735 158 N HA -0.328 4.266 4.740 -0.243 0.000 0.248 158 N C -0.071 175.366 175.510 -0.122 0.000 1.083 158 N CA 0.916 53.816 53.050 -0.249 0.000 0.703 158 N CB -0.733 37.698 38.487 -0.094 0.000 1.005 158 N HN 0.760 nan 8.380 nan 0.000 0.550 159 N N -0.975 117.646 118.700 -0.133 0.000 2.753 159 N HA -0.232 4.362 4.740 -0.243 0.000 0.251 159 N C -0.496 174.991 175.510 -0.039 0.000 1.097 159 N CA 1.558 54.559 53.050 -0.082 0.000 0.786 159 N CB -0.269 38.179 38.487 -0.064 0.000 1.137 159 N HN 0.562 nan 8.380 nan 0.000 0.566 160 R N 1.386 121.873 120.500 -0.022 0.000 2.387 160 R HA 0.431 4.625 4.340 -0.243 0.000 0.314 160 R C -0.725 175.588 176.300 0.021 0.000 0.958 160 R CA -0.613 55.494 56.100 0.011 0.000 0.846 160 R CB 0.898 31.214 30.300 0.027 0.000 1.147 160 R HN 0.284 nan 8.270 nan 0.000 0.447 161 E N 3.275 123.505 120.200 0.050 0.000 2.313 161 E HA 0.124 4.328 4.350 -0.243 0.000 0.276 161 E C -0.784 175.865 176.600 0.082 0.000 1.031 161 E CA -0.469 55.992 56.400 0.101 0.000 0.857 161 E CB 0.725 30.536 29.700 0.186 0.000 1.040 161 E HN 0.504 nan 8.360 nan 0.000 0.408 162 R N 5.349 125.907 120.500 0.096 0.000 2.338 162 R HA 0.307 4.502 4.340 -0.243 0.000 0.317 162 R C -0.825 175.487 176.300 0.019 0.000 0.968 162 R CA -0.613 55.510 56.100 0.038 0.000 0.849 162 R CB 0.653 30.969 30.300 0.026 0.000 1.128 162 R HN 0.498 nan 8.270 nan 0.000 0.448 163 L N 5.110 126.285 121.223 -0.081 0.000 2.397 163 L HA 0.259 4.454 4.340 -0.243 0.000 0.271 163 L C 0.166 176.880 176.870 -0.259 0.000 1.148 163 L CA -0.440 54.280 54.840 -0.201 0.000 0.825 163 L CB 0.706 42.598 42.059 -0.277 0.000 1.117 163 L HN 0.507 nan 8.230 nan 0.000 0.456 164 L N 2.397 123.368 121.223 -0.420 0.000 2.399 164 L HA 0.269 4.463 4.340 -0.243 0.000 0.265 164 L C 0.412 176.751 176.870 -0.885 0.000 1.089 164 L CA -0.203 54.322 54.840 -0.524 0.000 0.802 164 L CB 1.174 42.971 42.059 -0.438 0.000 1.180 164 L HN 0.782 nan 8.230 nan 0.000 0.454 165 N N -1.289 117.089 118.700 -0.536 0.000 2.075 165 N HA 0.047 4.641 4.740 -0.243 0.000 0.226 165 N C -0.184 175.289 175.510 -0.060 0.000 1.343 165 N CA -0.364 52.457 53.050 -0.382 0.000 0.881 165 N CB 0.377 38.738 38.487 -0.210 0.000 1.100 165 N HN 0.287 nan 8.380 nan 0.000 0.495 166 K N 0.880 121.273 120.400 -0.013 0.000 2.298 166 K HA 0.177 4.351 4.320 -0.243 0.000 0.280 166 K C -0.256 176.456 176.600 0.186 0.000 1.032 166 K CA -0.370 55.960 56.287 0.073 0.000 0.958 166 K CB 0.626 33.147 32.500 0.035 0.000 0.978 166 K HN 0.100 nan 8.250 nan 0.000 0.472 167 M N 3.396 123.071 119.600 0.126 0.000 2.251 167 M HA 0.047 4.381 4.480 -0.243 0.000 0.346 167 M C 0.085 176.423 176.300 0.064 0.000 1.499 167 M CA 0.032 55.386 55.300 0.090 0.000 1.128 167 M CB -0.565 32.059 32.600 0.041 0.000 1.809 167 M HN 0.674 nan 8.290 nan 0.000 0.464 168 C N 2.581 121.918 119.300 0.062 0.000 3.170 168 C HA 0.933 5.247 4.460 -0.243 0.000 0.319 168 C C 0.244 175.257 174.990 0.039 0.000 1.260 168 C CA 0.933 59.979 59.018 0.046 0.000 1.374 168 C CB 1.369 29.145 27.740 0.060 0.000 1.739 168 C HN 1.178 nan 8.230 nan 0.000 0.479 169 G N 2.833 111.653 108.800 0.035 0.000 2.337 169 G HA2 0.292 4.106 3.960 -0.243 0.000 0.197 169 G HA3 0.292 4.106 3.960 -0.243 0.000 0.197 169 G C -0.690 174.247 174.900 0.061 0.000 1.238 169 G CA 0.048 45.180 45.100 0.052 0.000 1.119 169 G HN 1.433 nan 8.290 nan 0.000 0.514 170 T N 1.494 116.116 114.554 0.114 0.000 2.890 170 T HA 0.524 4.729 4.350 -0.243 0.000 0.295 170 T C 1.738 176.560 174.700 0.202 0.000 0.993 170 T CA -0.183 62.014 62.100 0.161 0.000 0.979 170 T CB 1.522 70.513 68.868 0.206 0.000 0.967 170 T HN 0.644 nan 8.240 nan 0.000 0.441 171 L N 3.283 124.576 121.223 0.116 0.000 2.030 171 L HA -0.176 4.019 4.340 -0.243 0.000 0.222 171 L C -0.583 176.345 176.870 0.096 0.000 1.082 171 L CA 2.036 56.922 54.840 0.077 0.000 0.785 171 L CB -1.206 40.878 42.059 0.041 0.000 0.895 171 L HN 0.467 nan 8.230 nan 0.000 0.439 172 P HA -0.165 nan 4.420 nan 0.000 0.222 172 P C 0.793 177.980 177.300 -0.188 0.000 1.147 172 P CA 1.483 64.525 63.100 -0.098 0.000 0.790 172 P CB -0.033 31.463 31.700 -0.340 0.000 0.780 173 Y N -1.459 118.940 120.300 0.166 0.000 2.497 173 Y HA 0.072 4.477 4.550 -0.241 0.000 0.265 173 Y C 1.437 177.516 175.900 0.298 0.000 1.111 173 Y CA -0.401 57.831 58.100 0.219 0.000 1.288 173 Y CB -0.579 37.958 38.460 0.128 0.000 1.082 173 Y HN -0.225 nan 8.280 nan 0.000 0.536 174 V N -0.187 119.879 119.914 0.253 0.000 2.775 174 V HA 0.676 4.651 4.120 -0.243 0.000 0.299 174 V C 0.444 176.361 176.094 -0.296 0.000 1.062 174 V CA -1.455 60.864 62.300 0.032 0.000 1.063 174 V CB 0.650 32.432 31.823 -0.069 0.000 0.994 174 V HN 0.148 nan 8.190 nan 0.000 0.483 175 A N 5.315 127.787 122.820 -0.579 0.000 2.371 175 A HA 0.610 4.784 4.320 -0.243 0.000 0.257 175 A C -0.818 176.195 177.584 -0.951 0.000 1.089 175 A CA -1.162 50.126 52.037 -1.248 0.000 0.794 175 A CB 0.141 18.717 19.000 -0.707 0.000 1.029 175 A HN 0.859 nan 8.150 nan 0.000 0.488 176 P HA -0.196 nan 4.420 nan 0.000 0.220 176 P C 0.982 178.006 177.300 -0.460 0.000 1.148 176 P CA 1.437 64.125 63.100 -0.685 0.000 0.803 176 P CB 0.105 31.445 31.700 -0.601 0.000 0.782 177 E N 0.701 120.635 120.200 -0.443 0.000 2.204 177 E HA -0.155 4.049 4.350 -0.243 0.000 0.194 177 E C 2.134 178.468 176.600 -0.443 0.000 0.989 177 E CA 0.642 56.851 56.400 -0.319 0.000 0.824 177 E CB -1.331 28.249 29.700 -0.200 0.000 0.756 177 E HN 0.290 nan 8.360 nan 0.000 0.477 178 L N 0.417 121.223 121.223 -0.695 0.000 2.201 178 L HA -0.040 4.155 4.340 -0.243 0.000 0.212 178 L C 2.339 179.000 176.870 -0.348 0.000 1.105 178 L CA 0.730 55.081 54.840 -0.816 0.000 0.775 178 L CB 0.000 41.580 42.059 -0.799 0.000 0.913 178 L HN 0.082 nan 8.230 nan 0.000 0.440 179 L N -0.412 120.633 121.223 -0.297 0.000 2.375 179 L HA -0.043 4.151 4.340 -0.243 0.000 0.215 179 L C 2.292 179.084 176.870 -0.130 0.000 1.108 179 L CA 0.706 55.434 54.840 -0.187 0.000 0.830 179 L CB -0.272 41.661 42.059 -0.209 0.000 0.959 179 L HN 0.337 nan 8.230 nan 0.000 0.457 180 K N -0.321 119.997 120.400 -0.137 0.000 2.391 180 K HA 0.193 4.368 4.320 -0.243 0.000 0.197 180 K C 0.456 177.040 176.600 -0.027 0.000 1.087 180 K CA -0.238 56.003 56.287 -0.077 0.000 1.012 180 K CB 0.625 33.075 32.500 -0.083 0.000 0.925 180 K HN 0.097 nan 8.250 nan 0.000 0.547 181 R N 1.201 121.702 120.500 0.002 0.000 2.711 181 R HA 0.325 4.519 4.340 -0.243 0.000 0.284 181 R C 0.353 176.739 176.300 0.143 0.000 0.968 181 R CA -0.693 55.450 56.100 0.071 0.000 0.924 181 R CB 1.848 32.209 30.300 0.101 0.000 1.162 181 R HN -0.004 nan 8.270 nan 0.000 0.465 182 R N 0.896 121.448 120.500 0.086 0.000 2.092 182 R HA -0.062 4.133 4.340 -0.243 0.000 0.231 182 R C -0.138 176.179 176.300 0.028 0.000 1.119 182 R CA 1.511 57.647 56.100 0.061 0.000 0.970 182 R CB 0.453 30.758 30.300 0.008 0.000 0.864 182 R HN 0.601 nan 8.270 nan 0.000 0.440 183 E N -1.159 119.037 120.200 -0.006 0.000 2.312 183 E HA 0.361 4.565 4.350 -0.243 0.000 0.267 183 E C -1.419 175.113 176.600 -0.113 0.000 0.894 183 E CA -0.801 55.456 56.400 -0.237 0.000 0.773 183 E CB 1.999 31.566 29.700 -0.222 0.000 1.241 183 E HN 0.042 nan 8.360 nan 0.000 0.432 184 F N -2.185 117.699 119.950 -0.109 0.000 2.693 184 F HA 0.384 4.765 4.527 -0.243 0.000 0.309 184 F C -0.591 175.132 175.800 -0.128 0.000 1.129 184 F CA -1.245 56.691 58.000 -0.106 0.000 0.948 184 F CB 0.689 39.654 39.000 -0.057 0.000 1.315 184 F HN 0.298 nan 8.300 nan 0.000 0.447 185 H N 1.318 120.467 119.070 0.131 0.000 2.764 185 H HA 0.397 4.807 4.556 -0.243 0.000 0.341 185 H C 0.783 176.124 175.328 0.020 0.000 1.072 185 H CA 0.702 56.767 56.048 0.028 0.000 1.444 185 H CB 1.950 31.722 29.762 0.017 0.000 1.458 185 H HN 0.956 nan 8.280 nan 0.000 0.572 186 A N 4.040 126.830 122.820 -0.050 0.000 1.858 186 A HA -0.176 3.998 4.320 -0.243 0.000 0.216 186 A C 2.140 179.519 177.584 -0.342 0.000 1.190 186 A CA 1.557 53.448 52.037 -0.243 0.000 0.617 186 A CB -0.320 18.295 19.000 -0.642 0.000 0.827 186 A HN 0.831 nan 8.150 nan 0.000 0.443 187 E N -0.331 119.526 120.200 -0.571 0.000 2.070 187 E HA -0.179 4.025 4.350 -0.243 0.000 0.197 187 E C -0.581 175.984 176.600 -0.058 0.000 1.004 187 E CA 1.660 57.765 56.400 -0.491 0.000 0.805 187 E CB -1.057 28.351 29.700 -0.487 0.000 0.744 187 E HN 0.487 nan 8.360 nan 0.000 0.451 188 P HA -0.118 nan 4.420 nan 0.000 0.220 188 P C 1.310 178.712 177.300 0.169 0.000 1.148 188 P CA 0.841 64.012 63.100 0.118 0.000 0.803 188 P CB 0.109 31.878 31.700 0.115 0.000 0.782 189 V N 0.408 120.389 119.914 0.112 0.000 2.295 189 V HA -0.239 3.735 4.120 -0.243 0.000 0.246 189 V C 1.995 178.210 176.094 0.202 0.000 1.049 189 V CA 2.131 64.496 62.300 0.109 0.000 1.024 189 V CB -1.161 30.688 31.823 0.044 0.000 0.648 189 V HN 0.115 nan 8.190 nan 0.000 0.447 190 D N -0.028 120.488 120.400 0.194 0.000 2.144 190 D HA -0.117 4.377 4.640 -0.243 0.000 0.199 190 D C 2.181 178.622 176.300 0.236 0.000 0.984 190 D CA 1.126 55.267 54.000 0.234 0.000 0.834 190 D CB -0.197 40.801 40.800 0.331 0.000 0.955 190 D HN 0.311 nan 8.370 nan 0.000 0.465 191 V N 0.912 120.979 119.914 0.255 0.000 2.343 191 V HA -0.196 3.778 4.120 -0.243 0.000 0.247 191 V C 2.173 178.430 176.094 0.273 0.000 1.051 191 V CA 1.253 63.695 62.300 0.237 0.000 1.036 191 V CB -0.398 31.557 31.823 0.219 0.000 0.654 191 V HN 0.396 nan 8.190 nan 0.000 0.451 192 W N 1.645 123.028 121.300 0.139 0.000 2.354 192 W HA -0.244 4.269 4.660 -0.244 0.000 0.315 192 W C 2.788 179.403 176.519 0.161 0.000 1.206 192 W CA 2.613 60.047 57.345 0.148 0.000 1.290 192 W CB -0.661 28.871 29.460 0.120 0.000 1.152 192 W HN 0.503 nan 8.180 nan 0.000 0.489 193 S N 0.137 116.112 115.700 0.459 0.000 2.399 193 S HA -0.227 4.097 4.470 -0.243 0.000 0.231 193 S C 1.995 176.735 174.600 0.233 0.000 1.022 193 S CA 1.562 59.987 58.200 0.376 0.000 0.983 193 S CB -1.323 62.070 63.200 0.322 0.000 0.803 193 S HN 0.281 nan 8.310 nan 0.000 0.480 194 C N 1.911 121.329 119.300 0.196 0.000 2.425 194 C HA 0.129 4.444 4.460 -0.243 0.000 0.277 194 C C 3.065 178.212 174.990 0.262 0.000 1.280 194 C CA 0.403 59.554 59.018 0.222 0.000 1.744 194 C CB -1.891 25.973 27.740 0.206 0.000 1.989 194 C HN 0.778 nan 8.230 nan 0.000 0.491 195 G N 0.698 109.568 108.800 0.118 0.000 2.422 195 G HA2 -0.127 3.688 3.960 -0.243 0.000 0.218 195 G HA3 -0.127 3.688 3.960 -0.243 0.000 0.218 195 G C 1.372 176.170 174.900 -0.171 0.000 1.146 195 G CA 0.672 45.731 45.100 -0.068 0.000 0.769 195 G HN 0.395 nan 8.290 nan 0.000 0.547 196 I N 0.910 121.385 120.570 -0.159 0.000 2.315 196 I HA -0.069 3.955 4.170 -0.243 0.000 0.248 196 I C 2.917 179.012 176.117 -0.038 0.000 1.117 196 I CA 0.574 61.765 61.300 -0.182 0.000 1.404 196 I CB -1.102 36.822 38.000 -0.126 0.000 1.071 196 I HN 0.025 nan 8.210 nan 0.000 0.419 197 V N 1.014 121.005 119.914 0.129 0.000 2.343 197 V HA -0.254 3.721 4.120 -0.243 0.000 0.247 197 V C 2.570 178.696 176.094 0.053 0.000 1.051 197 V CA 1.416 63.799 62.300 0.140 0.000 1.036 197 V CB -0.655 31.253 31.823 0.142 0.000 0.654 197 V HN 0.317 nan 8.190 nan 0.000 0.451 198 L N 0.094 121.342 121.223 0.042 0.000 2.046 198 L HA -0.159 4.036 4.340 -0.243 0.000 0.208 198 L C 2.448 179.208 176.870 -0.183 0.000 1.077 198 L CA 2.535 57.325 54.840 -0.083 0.000 0.747 198 L CB -1.131 40.744 42.059 -0.308 0.000 0.896 198 L HN 0.355 nan 8.230 nan 0.000 0.432 199 T N 0.071 114.491 114.554 -0.224 0.000 2.684 199 T HA -0.214 3.990 4.350 -0.243 0.000 0.267 199 T C 1.919 176.441 174.700 -0.297 0.000 1.036 199 T CA 1.593 63.511 62.100 -0.303 0.000 1.148 199 T CB -0.661 67.963 68.868 -0.407 0.000 0.863 199 T HN 0.556 nan 8.240 nan 0.000 0.436 200 A N 1.514 124.193 122.820 -0.235 0.000 1.883 200 A HA -0.084 4.090 4.320 -0.243 0.000 0.217 200 A C 2.372 179.861 177.584 -0.158 0.000 1.186 200 A CA 1.686 53.604 52.037 -0.199 0.000 0.624 200 A CB -0.720 18.214 19.000 -0.109 0.000 0.822 200 A HN 0.475 nan 8.150 nan 0.000 0.444 201 M N -0.849 118.691 119.600 -0.100 0.000 2.159 201 M HA -0.078 4.256 4.480 -0.243 0.000 0.263 201 M C 1.793 178.046 176.300 -0.078 0.000 1.063 201 M CA 1.298 56.567 55.300 -0.051 0.000 1.110 201 M CB -0.402 32.226 32.600 0.047 0.000 1.374 201 M HN 0.347 nan 8.290 nan 0.000 0.411 202 L N -1.261 119.881 121.223 -0.135 0.000 2.477 202 L HA 0.099 4.294 4.340 -0.243 0.000 0.220 202 L C 2.043 178.809 176.870 -0.173 0.000 1.106 202 L CA 0.215 54.964 54.840 -0.152 0.000 0.851 202 L CB -0.215 41.714 42.059 -0.216 0.000 0.994 202 L HN 0.225 nan 8.230 nan 0.000 0.462 203 A N -1.219 121.473 122.820 -0.214 0.000 2.427 203 A HA 0.437 4.612 4.320 -0.243 0.000 0.225 203 A C 1.533 178.984 177.584 -0.222 0.000 1.257 203 A CA 0.551 52.444 52.037 -0.240 0.000 0.985 203 A CB 0.358 19.147 19.000 -0.352 0.000 1.136 203 A HN 0.299 nan 8.150 nan 0.000 0.538 204 G N 0.721 109.395 108.800 -0.210 0.000 2.249 204 G HA2 -0.222 3.593 3.960 -0.243 0.000 0.273 204 G HA3 -0.222 3.593 3.960 -0.243 0.000 0.273 204 G C -0.158 174.610 174.900 -0.220 0.000 1.036 204 G CA 0.999 45.979 45.100 -0.201 0.000 0.824 204 G HN 1.359 nan 8.290 nan 0.000 0.504 205 E N -1.237 118.803 120.200 -0.267 0.000 2.392 205 E HA 0.667 4.871 4.350 -0.243 0.000 0.279 205 E C -0.625 175.751 176.600 -0.372 0.000 0.964 205 E CA -1.394 54.835 56.400 -0.284 0.000 0.777 205 E CB 1.045 30.577 29.700 -0.280 0.000 1.249 205 E HN 0.182 nan 8.360 nan 0.000 0.449 206 L N 2.422 123.429 121.223 -0.361 0.000 2.334 206 L HA 0.361 4.555 4.340 -0.243 0.000 0.277 206 L C -1.369 175.152 176.870 -0.581 0.000 1.075 206 L CA -1.798 52.750 54.840 -0.487 0.000 0.804 206 L CB 1.182 42.988 42.059 -0.423 0.000 1.174 206 L HN 0.624 nan 8.230 nan 0.000 0.438 207 P HA -0.029 nan 4.420 nan 0.000 0.224 207 P C -0.888 176.169 177.300 -0.404 0.000 1.157 207 P CA 0.831 63.401 63.100 -0.883 0.000 0.799 207 P CB 0.221 31.080 31.700 -1.402 0.000 0.809 208 W N -2.266 118.991 121.300 -0.071 0.000 3.146 208 W HA 0.410 4.924 4.660 -0.243 0.000 0.319 208 W C 0.037 176.521 176.519 -0.057 0.000 1.258 208 W CA -0.804 56.532 57.345 -0.014 0.000 1.189 208 W CB -0.442 29.068 29.460 0.083 0.000 1.412 208 W HN -0.445 nan 8.180 nan 0.000 0.567 209 D N 0.558 121.100 120.400 0.236 0.000 2.219 209 D HA -0.084 4.411 4.640 -0.243 0.000 0.205 209 D C 0.370 176.762 176.300 0.154 0.000 0.970 209 D CA 1.624 55.698 54.000 0.124 0.000 0.851 209 D CB 0.337 41.186 40.800 0.082 0.000 0.943 209 D HN 0.537 nan 8.370 nan 0.000 0.488 210 Q N -1.590 118.344 119.800 0.223 0.000 2.666 210 Q HA 0.283 4.477 4.340 -0.243 0.000 0.276 210 Q C -3.127 172.727 176.000 -0.244 0.000 0.952 210 Q CA -1.453 54.400 55.803 0.084 0.000 0.850 210 Q CB 1.853 30.574 28.738 -0.028 0.000 1.512 210 Q HN -0.218 nan 8.270 nan 0.000 0.395 211 P HA 0.071 nan 4.420 nan 0.000 0.225 211 P C -0.896 175.722 177.300 -1.137 0.000 1.830 211 P CA 0.141 62.358 63.100 -1.473 0.000 1.051 211 P CB 0.086 31.053 31.700 -1.223 0.000 1.929 212 S N 0.287 115.605 115.700 -0.637 0.000 2.568 212 S HA 0.356 4.680 4.470 -0.243 0.000 0.293 212 S C 0.744 175.370 174.600 0.042 0.000 1.089 212 S CA -0.714 57.340 58.200 -0.242 0.000 0.945 212 S CB 1.537 64.647 63.200 -0.149 0.000 1.077 212 S HN 0.016 nan 8.310 nan 0.000 0.485 213 D N 1.922 122.382 120.400 0.100 0.000 2.182 213 D HA -0.129 4.365 4.640 -0.243 0.000 0.201 213 D C 2.008 178.350 176.300 0.069 0.000 0.986 213 D CA 1.818 55.887 54.000 0.115 0.000 0.847 213 D CB -0.331 40.503 40.800 0.057 0.000 0.942 213 D HN 0.728 nan 8.370 nan 0.000 0.467 214 S N -0.357 115.365 115.700 0.037 0.000 2.507 214 S HA -0.107 4.218 4.470 -0.243 0.000 0.235 214 S C 1.177 175.805 174.600 0.047 0.000 0.988 214 S CA -0.137 58.081 58.200 0.030 0.000 0.944 214 S CB -0.474 62.732 63.200 0.011 0.000 0.762 214 S HN 0.272 nan 8.310 nan 0.000 0.526 215 C N 2.530 121.870 119.300 0.067 0.000 2.246 215 C HA 0.489 4.803 4.460 -0.243 0.000 0.329 215 C C 1.769 176.844 174.990 0.142 0.000 1.221 215 C CA -0.662 58.414 59.018 0.098 0.000 1.697 215 C CB 0.089 27.880 27.740 0.086 0.000 2.312 215 C HN 0.678 nan 8.230 nan 0.000 0.509 216 Q N 3.146 123.020 119.800 0.124 0.000 2.077 216 Q HA -0.205 3.989 4.340 -0.243 0.000 0.206 216 Q C 1.690 177.797 176.000 0.179 0.000 0.989 216 Q CA 2.535 58.413 55.803 0.124 0.000 0.853 216 Q CB 0.039 28.837 28.738 0.100 0.000 0.907 216 Q HN 0.890 nan 8.270 nan 0.000 0.418 217 E N -1.155 119.194 120.200 0.248 0.000 2.110 217 E HA -0.172 4.033 4.350 -0.243 0.000 0.193 217 E C 1.591 178.501 176.600 0.518 0.000 0.988 217 E CA 1.244 57.868 56.400 0.373 0.000 0.804 217 E CB -0.477 29.469 29.700 0.410 0.000 0.745 217 E HN 0.481 nan 8.360 nan 0.000 0.458 218 Y N 1.102 121.542 120.300 0.233 0.000 2.163 218 Y HA -0.189 4.216 4.550 -0.242 0.000 0.288 218 Y C 2.284 178.208 175.900 0.041 0.000 1.136 218 Y CA 1.513 59.563 58.100 -0.084 0.000 1.147 218 Y CB -0.419 37.759 38.460 -0.470 0.000 0.987 218 Y HN -0.055 nan 8.280 nan 0.000 0.509 219 S N 0.298 115.987 115.700 -0.018 0.000 2.370 219 S HA -0.211 4.113 4.470 -0.243 0.000 0.226 219 S C 1.580 176.150 174.600 -0.050 0.000 1.033 219 S CA 1.517 59.665 58.200 -0.086 0.000 1.011 219 S CB -0.465 62.735 63.200 -0.001 0.000 0.852 219 S HN 0.521 nan 8.310 nan 0.000 0.457 220 D N 0.430 120.870 120.400 0.067 0.000 2.123 220 D HA -0.126 4.368 4.640 -0.243 0.000 0.196 220 D C 1.440 177.788 176.300 0.080 0.000 0.992 220 D CA 0.734 54.784 54.000 0.083 0.000 0.833 220 D CB -0.343 40.549 40.800 0.153 0.000 0.954 220 D HN 0.570 nan 8.370 nan 0.000 0.455 221 W N 1.943 123.224 121.300 -0.032 0.000 2.355 221 W HA -0.180 4.335 4.660 -0.242 0.000 0.309 221 W C 1.540 177.912 176.519 -0.245 0.000 1.206 221 W CA 0.995 58.248 57.345 -0.153 0.000 1.284 221 W CB -0.025 29.461 29.460 0.044 0.000 1.145 221 W HN -0.037 nan 8.180 nan 0.000 0.502 222 K N 0.379 120.562 120.400 -0.362 0.000 2.280 222 K HA -0.170 4.004 4.320 -0.243 0.000 0.202 222 K C 1.437 177.837 176.600 -0.333 0.000 1.047 222 K CA 1.353 57.370 56.287 -0.449 0.000 0.942 222 K CB -0.274 31.988 32.500 -0.397 0.000 0.739 222 K HN 0.268 nan 8.250 nan 0.000 0.457 223 E N 0.513 120.571 120.200 -0.237 0.000 2.476 223 E HA 0.000 4.205 4.350 -0.243 0.000 0.191 223 E C -0.365 176.127 176.600 -0.180 0.000 1.064 223 E CA -0.036 56.265 56.400 -0.164 0.000 0.866 223 E CB 0.226 29.877 29.700 -0.082 0.000 0.952 223 E HN 0.029 nan 8.360 nan 0.000 0.492 224 K N 0.356 120.577 120.400 -0.299 0.000 3.230 224 K HA -0.194 3.981 4.320 -0.243 0.000 0.285 224 K C -0.793 175.712 176.600 -0.158 0.000 1.196 224 K CA 0.531 56.644 56.287 -0.289 0.000 0.838 224 K CB -0.988 31.364 32.500 -0.246 0.000 1.262 224 K HN 0.052 nan 8.250 nan 0.000 0.492 225 K N 0.793 121.096 120.400 -0.163 0.000 2.480 225 K HA 0.020 4.194 4.320 -0.243 0.000 0.241 225 K C 1.011 177.403 176.600 -0.347 0.000 1.261 225 K CA 0.702 56.788 56.287 -0.335 0.000 1.193 225 K CB -0.056 32.218 32.500 -0.377 0.000 1.598 225 K HN 0.319 nan 8.250 nan 0.000 0.278 226 T N -2.583 111.904 114.554 -0.111 0.000 3.160 226 T HA -0.112 4.093 4.350 -0.243 0.000 0.257 226 T C 1.439 176.223 174.700 0.140 0.000 1.147 226 T CA 0.243 62.414 62.100 0.120 0.000 1.064 226 T CB -0.494 68.482 68.868 0.180 0.000 0.949 226 T HN 0.546 nan 8.240 nan 0.000 0.526 227 Y N 0.525 120.930 120.300 0.175 0.000 2.529 227 Y HA 0.552 4.957 4.550 -0.242 0.000 0.290 227 Y C 0.552 176.527 175.900 0.126 0.000 1.177 227 Y CA -1.320 56.854 58.100 0.123 0.000 1.305 227 Y CB -0.741 37.766 38.460 0.078 0.000 1.047 227 Y HN 0.156 nan 8.280 nan 0.000 0.522 228 L N 0.369 121.529 121.223 -0.105 0.000 2.431 228 L HA 0.234 4.428 4.340 -0.243 0.000 0.260 228 L C 1.260 178.134 176.870 0.006 0.000 1.098 228 L CA -0.765 54.071 54.840 -0.006 0.000 0.800 228 L CB 0.444 42.471 42.059 -0.053 0.000 1.210 228 L HN -0.005 nan 8.230 nan 0.000 0.465 229 N N 1.454 120.109 118.700 -0.075 0.000 2.049 229 N HA -0.158 4.436 4.740 -0.243 0.000 0.198 229 N C -1.085 174.174 175.510 -0.418 0.000 1.030 229 N CA 1.969 54.902 53.050 -0.196 0.000 0.870 229 N CB -0.892 37.501 38.487 -0.157 0.000 1.045 229 N HN 0.497 nan 8.380 nan 0.000 0.434 230 P HA 0.021 nan 4.420 nan 0.000 0.234 230 P C 1.012 177.917 177.300 -0.660 0.000 1.175 230 P CA 0.691 63.318 63.100 -0.789 0.000 0.801 230 P CB -0.354 30.684 31.700 -1.103 0.000 0.891 231 W N 3.172 124.399 121.300 -0.122 0.000 2.342 231 W HA -0.119 4.395 4.660 -0.243 0.000 0.297 231 W C 2.295 178.786 176.519 -0.046 0.000 1.213 231 W CA 0.975 58.275 57.345 -0.076 0.000 1.251 231 W CB -1.169 28.312 29.460 0.034 0.000 1.136 231 W HN 0.017 nan 8.180 nan 0.000 0.526 232 K N 1.182 121.638 120.400 0.094 0.000 2.280 232 K HA -0.079 4.095 4.320 -0.243 0.000 0.202 232 K C 1.391 178.002 176.600 0.018 0.000 1.047 232 K CA 1.339 57.673 56.287 0.078 0.000 0.942 232 K CB -0.507 32.039 32.500 0.076 0.000 0.739 232 K HN 0.197 nan 8.250 nan 0.000 0.457 233 K N 0.776 121.149 120.400 -0.045 0.000 2.459 233 K HA 0.177 4.351 4.320 -0.243 0.000 0.193 233 K C 0.354 176.913 176.600 -0.068 0.000 1.030 233 K CA 0.200 56.446 56.287 -0.068 0.000 1.026 233 K CB 0.125 32.553 32.500 -0.120 0.000 0.809 233 K HN 0.185 nan 8.250 nan 0.000 0.504 234 I N 1.467 122.007 120.570 -0.050 0.000 2.359 234 I HA 0.077 4.101 4.170 -0.243 0.000 0.294 234 I C 0.148 176.238 176.117 -0.045 0.000 0.987 234 I CA -0.945 60.312 61.300 -0.072 0.000 1.225 234 I CB 1.106 39.058 38.000 -0.080 0.000 1.366 234 I HN -0.061 nan 8.210 nan 0.000 0.466 235 D N 3.499 123.852 120.400 -0.078 0.000 2.400 235 D HA 0.030 4.524 4.640 -0.243 0.000 0.238 235 D C 1.170 177.443 176.300 -0.046 0.000 1.157 235 D CA 0.370 54.344 54.000 -0.044 0.000 0.889 235 D CB 1.247 42.031 40.800 -0.026 0.000 1.199 235 D HN 0.473 nan 8.370 nan 0.000 0.436 236 S N 1.462 117.165 115.700 0.005 0.000 2.378 236 S HA -0.289 4.035 4.470 -0.243 0.000 0.229 236 S C 1.828 176.436 174.600 0.013 0.000 1.052 236 S CA 1.838 60.054 58.200 0.027 0.000 1.084 236 S CB -0.375 62.850 63.200 0.042 0.000 0.950 236 S HN 0.646 nan 8.310 nan 0.000 0.440 237 A N 2.177 125.009 122.820 0.021 0.000 1.858 237 A HA -0.058 4.116 4.320 -0.243 0.000 0.216 237 A C 0.134 177.661 177.584 -0.096 0.000 1.190 237 A CA 1.719 53.798 52.037 0.071 0.000 0.617 237 A CB -1.804 17.345 19.000 0.250 0.000 0.827 237 A HN 0.503 nan 8.150 nan 0.000 0.443 238 P HA -0.099 nan 4.420 nan 0.000 0.221 238 P C 1.585 178.622 177.300 -0.437 0.000 1.150 238 P CA 0.831 63.349 63.100 -0.969 0.000 0.800 238 P CB -0.128 30.602 31.700 -1.617 0.000 0.787 239 L N 0.388 121.477 121.223 -0.223 0.000 2.083 239 L HA -0.037 4.158 4.340 -0.243 0.000 0.209 239 L C 2.468 179.380 176.870 0.069 0.000 1.083 239 L CA 1.819 56.627 54.840 -0.054 0.000 0.752 239 L CB -1.501 40.590 42.059 0.052 0.000 0.899 239 L HN -0.100 nan 8.230 nan 0.000 0.433 240 A N -0.850 122.028 122.820 0.097 0.000 1.930 240 A HA -0.170 4.005 4.320 -0.243 0.000 0.217 240 A C 2.192 179.854 177.584 0.130 0.000 1.175 240 A CA 1.706 53.840 52.037 0.161 0.000 0.627 240 A CB -0.878 18.184 19.000 0.103 0.000 0.815 240 A HN 0.466 nan 8.150 nan 0.000 0.443 241 L N -0.233 121.030 121.223 0.068 0.000 2.056 241 L HA -0.061 4.133 4.340 -0.243 0.000 0.207 241 L C 2.193 179.081 176.870 0.030 0.000 1.078 241 L CA 1.639 56.525 54.840 0.077 0.000 0.749 241 L CB -0.566 41.553 42.059 0.099 0.000 0.901 241 L HN 0.380 nan 8.230 nan 0.000 0.433 242 L N -1.160 120.029 121.223 -0.057 0.000 2.131 242 L HA -0.248 3.947 4.340 -0.243 0.000 0.210 242 L C 2.428 179.333 176.870 0.059 0.000 1.092 242 L CA 1.334 56.118 54.840 -0.093 0.000 0.759 242 L CB -0.662 41.281 42.059 -0.194 0.000 0.903 242 L HN 0.406 nan 8.230 nan 0.000 0.435 243 H N -0.340 118.824 119.070 0.156 0.000 2.456 243 H HA -0.120 4.291 4.556 -0.243 0.000 0.296 243 H C 2.044 177.421 175.328 0.081 0.000 1.079 243 H CA 1.182 57.301 56.048 0.119 0.000 1.322 243 H CB 0.253 29.976 29.762 -0.065 0.000 1.388 243 H HN 0.215 nan 8.280 nan 0.000 0.538 244 K N -0.383 120.126 120.400 0.181 0.000 2.262 244 K HA 0.062 4.236 4.320 -0.243 0.000 0.200 244 K C 1.595 178.276 176.600 0.136 0.000 1.049 244 K CA 0.521 56.891 56.287 0.137 0.000 0.979 244 K CB 0.532 33.102 32.500 0.117 0.000 0.773 244 K HN 0.267 nan 8.250 nan 0.000 0.474 245 I N 0.931 121.565 120.570 0.107 0.000 2.339 245 I HA -0.125 3.899 4.170 -0.243 0.000 0.245 245 I C 1.028 177.165 176.117 0.034 0.000 1.096 245 I CA 0.727 62.075 61.300 0.079 0.000 1.408 245 I CB 0.146 38.160 38.000 0.023 0.000 1.092 245 I HN -0.012 nan 8.210 nan 0.000 0.423 246 L N 2.397 123.579 121.223 -0.068 0.000 2.672 246 L HA 0.168 4.362 4.340 -0.243 0.000 0.238 246 L C -0.536 176.575 176.870 0.402 0.000 1.392 246 L CA -0.260 54.427 54.840 -0.256 0.000 1.238 246 L CB -0.439 41.376 42.059 -0.406 0.000 1.548 246 L HN -0.023 nan 8.230 nan 0.000 0.423 247 V N 0.515 120.706 119.914 0.463 0.000 2.394 247 V HA 0.052 4.026 4.120 -0.243 0.000 0.282 247 V C 1.274 177.677 176.094 0.516 0.000 1.031 247 V CA -0.310 62.231 62.300 0.401 0.000 0.881 247 V CB 2.015 33.985 31.823 0.245 0.000 0.982 247 V HN 0.521 nan 8.190 nan 0.000 0.451 248 E N 4.455 124.887 120.200 0.388 0.000 2.058 248 E HA -0.204 4.000 4.350 -0.243 0.000 0.194 248 E C 1.168 177.852 176.600 0.141 0.000 0.997 248 E CA 1.150 57.716 56.400 0.276 0.000 0.801 248 E CB 0.047 29.865 29.700 0.196 0.000 0.746 248 E HN 0.791 nan 8.360 nan 0.000 0.450 249 N N 0.854 119.630 118.700 0.126 0.000 2.405 249 N HA 0.016 4.611 4.740 -0.243 0.000 0.260 249 N C -1.798 173.780 175.510 0.113 0.000 1.152 249 N CA -1.214 51.889 53.050 0.089 0.000 0.948 249 N CB 1.021 39.549 38.487 0.069 0.000 1.111 249 N HN 0.042 nan 8.380 nan 0.000 0.485 250 P HA -0.075 nan 4.420 nan 0.000 0.222 250 P C 0.663 178.022 177.300 0.098 0.000 1.147 250 P CA 0.917 64.087 63.100 0.118 0.000 0.790 250 P CB 0.311 32.074 31.700 0.105 0.000 0.780 251 S N -0.120 115.630 115.700 0.083 0.000 2.453 251 S HA 0.071 4.396 4.470 -0.243 0.000 0.231 251 S C 2.030 176.661 174.600 0.051 0.000 1.005 251 S CA 1.005 59.237 58.200 0.053 0.000 0.949 251 S CB -0.453 62.780 63.200 0.056 0.000 0.774 251 S HN 0.227 nan 8.310 nan 0.000 0.510 252 A N 1.054 123.916 122.820 0.069 0.000 2.147 252 A HA 0.236 4.410 4.320 -0.243 0.000 0.211 252 A C 1.105 178.742 177.584 0.088 0.000 1.160 252 A CA -0.181 51.896 52.037 0.067 0.000 0.781 252 A CB -0.105 18.934 19.000 0.064 0.000 0.842 252 A HN 0.351 nan 8.150 nan 0.000 0.475 253 R N 0.396 120.967 120.500 0.119 0.000 2.679 253 R HA 0.233 4.428 4.340 -0.243 0.000 0.268 253 R C -0.032 176.339 176.300 0.117 0.000 1.044 253 R CA -0.206 55.985 56.100 0.152 0.000 1.105 253 R CB 0.149 30.576 30.300 0.211 0.000 0.989 253 R HN 0.429 nan 8.270 nan 0.000 0.447 254 I N 3.443 124.085 120.570 0.120 0.000 2.752 254 I HA -0.059 3.965 4.170 -0.243 0.000 0.287 254 I C 0.390 176.566 176.117 0.099 0.000 1.188 254 I CA 0.513 61.873 61.300 0.100 0.000 1.427 254 I CB 0.773 38.836 38.000 0.105 0.000 1.365 254 I HN 0.828 nan 8.210 nan 0.000 0.585 255 T N 4.264 118.862 114.554 0.074 0.000 2.912 255 T HA 0.372 4.577 4.350 -0.243 0.000 0.280 255 T C 1.359 176.096 174.700 0.061 0.000 0.989 255 T CA -0.698 61.444 62.100 0.070 0.000 0.995 255 T CB 1.367 70.264 68.868 0.049 0.000 1.077 255 T HN 0.534 nan 8.240 nan 0.000 0.531 256 I N 0.833 121.441 120.570 0.063 0.000 2.179 256 I HA -0.047 3.978 4.170 -0.243 0.000 0.242 256 I C -0.702 175.401 176.117 -0.023 0.000 1.088 256 I CA 0.885 62.197 61.300 0.020 0.000 1.357 256 I CB -1.445 36.570 38.000 0.024 0.000 1.051 256 I HN 0.500 nan 8.210 nan 0.000 0.409 257 P HA -0.171 nan 4.420 nan 0.000 0.216 257 P C 0.955 178.241 177.300 -0.024 0.000 1.150 257 P CA 1.542 64.636 63.100 -0.011 0.000 0.843 257 P CB -0.050 31.658 31.700 0.013 0.000 0.787 258 D N -1.287 119.111 120.400 -0.004 0.000 2.194 258 D HA -0.010 4.485 4.640 -0.243 0.000 0.204 258 D C 1.994 178.289 176.300 -0.008 0.000 0.964 258 D CA 0.650 54.654 54.000 0.006 0.000 0.846 258 D CB -0.446 40.372 40.800 0.031 0.000 0.962 258 D HN 0.200 nan 8.370 nan 0.000 0.490 259 I N 0.960 121.512 120.570 -0.030 0.000 2.286 259 I HA -0.241 3.783 4.170 -0.243 0.000 0.248 259 I C 2.105 178.021 176.117 -0.334 0.000 1.115 259 I CA 1.095 62.359 61.300 -0.060 0.000 1.392 259 I CB -0.077 37.922 38.000 -0.001 0.000 1.065 259 I HN -0.110 nan 8.210 nan 0.000 0.418 260 K N 0.724 120.877 120.400 -0.412 0.000 2.360 260 K HA -0.141 4.033 4.320 -0.243 0.000 0.201 260 K C 1.589 178.117 176.600 -0.119 0.000 1.046 260 K CA 0.969 56.962 56.287 -0.491 0.000 0.945 260 K CB 0.018 32.374 32.500 -0.240 0.000 0.750 260 K HN 0.318 nan 8.250 nan 0.000 0.464 261 K N 0.578 120.952 120.400 -0.042 0.000 2.374 261 K HA 0.007 4.182 4.320 -0.243 0.000 0.196 261 K C -0.074 176.584 176.600 0.096 0.000 1.023 261 K CA -0.126 56.188 56.287 0.044 0.000 1.103 261 K CB 0.307 32.826 32.500 0.032 0.000 0.848 261 K HN 0.116 nan 8.250 nan 0.000 0.528 262 D N 0.980 121.455 120.400 0.126 0.000 2.423 262 D HA -0.050 4.444 4.640 -0.243 0.000 0.238 262 D C 1.211 177.655 176.300 0.240 0.000 1.142 262 D CA 0.069 54.188 54.000 0.198 0.000 0.884 262 D CB 0.971 41.928 40.800 0.261 0.000 1.199 262 D HN -0.037 nan 8.370 nan 0.000 0.438 263 R N 2.801 123.427 120.500 0.211 0.000 2.070 263 R HA -0.161 4.034 4.340 -0.243 0.000 0.233 263 R C 1.789 178.230 176.300 0.235 0.000 1.137 263 R CA 1.505 57.719 56.100 0.190 0.000 0.945 263 R CB -0.437 29.958 30.300 0.158 0.000 0.845 263 R HN 0.793 nan 8.270 nan 0.000 0.430 264 W N 0.399 121.771 121.300 0.120 0.000 2.358 264 W HA -0.243 4.271 4.660 -0.243 0.000 0.303 264 W C 1.843 178.453 176.519 0.152 0.000 1.208 264 W CA 1.630 59.035 57.345 0.100 0.000 1.274 264 W CB -0.662 28.833 29.460 0.058 0.000 1.138 264 W HN 0.198 nan 8.180 nan 0.000 0.515 265 Y N 1.481 121.846 120.300 0.107 0.000 2.193 265 Y HA -0.295 4.109 4.550 -0.243 0.000 0.285 265 Y C 1.845 177.741 175.900 -0.007 0.000 1.166 265 Y CA 2.392 60.504 58.100 0.020 0.000 1.181 265 Y CB -0.510 38.098 38.460 0.247 0.000 0.976 265 Y HN -0.073 nan 8.280 nan 0.000 0.520 266 N N 0.471 119.238 118.700 0.111 0.000 2.270 266 N HA 0.007 4.601 4.740 -0.243 0.000 0.198 266 N C -0.304 175.173 175.510 -0.054 0.000 1.117 266 N CA 0.129 53.199 53.050 0.034 0.000 0.845 266 N CB 0.138 38.689 38.487 0.107 0.000 0.980 266 N HN 0.272 nan 8.380 nan 0.000 0.486 267 K N 2.337 122.651 120.400 -0.143 0.000 2.297 267 K HA 0.225 4.399 4.320 -0.243 0.000 0.286 267 K C -2.607 173.907 176.600 -0.143 0.000 1.053 267 K CA -1.437 54.780 56.287 -0.117 0.000 0.940 267 K CB 0.836 33.275 32.500 -0.101 0.000 1.019 267 K HN -0.179 nan 8.250 nan 0.000 0.475 268 P HA 0.091 nan 4.420 nan 0.000 0.276 268 P C -0.477 176.780 177.300 -0.071 0.000 1.243 268 P CA -0.055 63.001 63.100 -0.074 0.000 0.768 268 P CB 0.795 32.469 31.700 -0.043 0.000 0.856 269 L N 1.334 122.504 121.223 -0.089 0.000 2.718 269 L HA 0.287 4.481 4.340 -0.243 0.000 0.247 269 L C 0.715 177.547 176.870 -0.063 0.000 1.028 269 L CA 0.081 54.879 54.840 -0.069 0.000 1.031 269 L CB 0.139 42.141 42.059 -0.094 0.000 1.910 269 L HN 0.184 nan 8.230 nan 0.000 0.526 270 K N 1.451 121.801 120.400 -0.083 0.000 2.274 270 K HA 0.339 4.514 4.320 -0.243 0.000 0.262 270 K C -0.581 175.981 176.600 -0.063 0.000 0.961 270 K CA -0.566 55.673 56.287 -0.079 0.000 0.833 270 K CB 1.161 33.594 32.500 -0.112 0.000 1.102 270 K HN -0.269 nan 8.250 nan 0.000 0.436 271 K N 1.596 121.964 120.400 -0.053 0.000 2.168 271 K HA 0.228 4.402 4.320 -0.243 0.000 0.258 271 K C 0.587 177.159 176.600 -0.046 0.000 1.010 271 K CA -0.397 55.865 56.287 -0.042 0.000 0.929 271 K CB 0.842 33.322 32.500 -0.033 0.000 0.998 271 K HN 0.861 nan 8.250 nan 0.000 0.479 272 G N -0.055 108.722 108.800 -0.037 0.000 2.684 272 G HA2 0.227 4.041 3.960 -0.243 0.000 0.255 272 G HA3 0.227 4.041 3.960 -0.243 0.000 0.255 272 G C 1.110 175.990 174.900 -0.034 0.000 1.219 272 G CA 0.168 45.247 45.100 -0.035 0.000 0.901 272 G HN 0.533 nan 8.290 nan 0.000 0.548 273 A N 0.032 122.834 122.820 -0.030 0.000 1.971 273 A HA -0.078 4.097 4.320 -0.243 0.000 0.222 273 A C 1.355 178.928 177.584 -0.019 0.000 1.182 273 A CA 2.508 54.530 52.037 -0.025 0.000 0.649 273 A CB -0.827 18.163 19.000 -0.017 0.000 0.818 273 A HN 1.938 nan 8.150 nan 0.000 0.458 274 K N -2.607 117.783 120.400 -0.017 0.000 6.900 274 K HA -0.201 3.973 4.320 -0.243 0.000 0.714 274 K C -0.138 176.457 176.600 -0.008 0.000 2.527 274 K CA 1.184 57.464 56.287 -0.013 0.000 1.868 274 K CB -0.844 31.648 32.500 -0.014 0.000 2.325 274 K HN 0.743 nan 8.250 nan 0.000 0.231 275 R N 1.400 121.896 120.500 -0.006 0.000 3.054 275 R HA 0.210 4.404 4.340 -0.243 0.000 0.112 275 R C -1.933 174.366 176.300 -0.002 0.000 0.821 275 R CA -0.290 55.808 56.100 -0.003 0.000 2.011 275 R CB -0.654 29.645 30.300 -0.002 0.000 1.632 275 R HN 0.585 nan 8.270 nan 0.000 0.493 276 P HA 0.459 nan 4.420 nan 0.000 0.293 276 P C -1.150 176.148 177.300 -0.003 0.000 1.313 276 P CA -0.295 62.804 63.100 -0.002 0.000 0.787 276 P CB 1.221 32.919 31.700 -0.003 0.000 0.910 277 R N 2.009 122.508 120.500 -0.002 0.000 2.549 277 R HA 0.582 4.777 4.340 -0.243 0.000 0.291 277 R C -1.684 174.616 176.300 -0.001 0.000 1.164 277 R CA -0.734 55.365 56.100 -0.002 0.000 0.973 277 R CB 1.453 31.751 30.300 -0.002 0.000 1.210 277 R HN 0.309 nan 8.270 nan 0.000 0.422 278 V N 1.440 121.353 119.914 -0.001 0.000 2.882 278 V HA 0.432 4.407 4.120 -0.243 0.000 0.295 278 V C -0.473 175.620 176.094 -0.001 0.000 1.273 278 V CA -0.666 61.634 62.300 -0.001 0.000 0.949 278 V CB 2.548 34.371 31.823 -0.000 0.000 1.071 278 V HN 0.741 nan 8.190 nan 0.000 0.432 279 T N 2.728 117.282 114.554 -0.001 0.000 2.945 279 T HA 0.784 4.988 4.350 -0.243 0.000 0.286 279 T C -0.098 174.602 174.700 -0.001 0.000 1.025 279 T CA 0.791 62.891 62.100 -0.001 0.000 1.039 279 T CB 1.545 70.412 68.868 -0.001 0.000 1.068 279 T HN 1.447 nan 8.240 nan 0.000 0.497 280 S N 0.000 115.700 115.700 -0.001 0.000 2.498 280 S HA 0.000 4.324 4.470 -0.243 0.000 0.327 280 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 280 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517