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 2x8l_1_A DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGGXVMA TLIVQKNLGD XVVLFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LAGADVVIVT AGFTKXXXXX NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KKNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE LISDAEXLEA IFDRTVNTAL EIVNLHASPY VAPAAAIIEM AESYLKDLKK DATA SEQUENCE VLICSTLLEG QYGHSDXIFG GTPVVLGANG VEXQVIELQL NSEEKAKFDE DATA SEQUENCE AIAETKRMKA LAHHHHH 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.587 177.584 0.005 0.000 1.274 18 A CA 0.000 52.038 52.037 0.001 0.000 0.836 18 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 19 P HA 0.365 nan 4.420 nan 0.000 0.275 19 P C -0.218 177.089 177.300 0.013 0.000 1.270 19 P CA -0.255 62.852 63.100 0.012 0.000 0.791 19 P CB 0.354 32.064 31.700 0.016 0.000 1.089 20 K N -0.439 119.971 120.400 0.016 0.000 2.440 20 K HA 0.298 4.630 4.320 0.020 0.000 0.270 20 K C 0.411 177.026 176.600 0.025 0.000 0.980 20 K CA -0.271 56.027 56.287 0.018 0.000 0.953 20 K CB 0.036 32.548 32.500 0.021 0.000 0.925 20 K HN 0.613 nan 8.250 nan 0.000 0.497 21 A N 2.449 125.287 122.820 0.030 0.000 2.531 21 A HA -0.025 4.307 4.320 0.020 0.000 0.236 21 A C -0.013 177.601 177.584 0.050 0.000 1.062 21 A CA 0.306 52.371 52.037 0.048 0.000 0.760 21 A CB 0.109 19.145 19.000 0.060 0.000 0.995 21 A HN 0.684 nan 8.150 nan 0.000 0.501 22 K N 2.312 122.747 120.400 0.058 0.000 2.265 22 K HA 0.576 4.908 4.320 0.020 0.000 0.267 22 K C -1.392 175.245 176.600 0.062 0.000 0.994 22 K CA -0.259 56.059 56.287 0.052 0.000 0.860 22 K CB 0.464 32.991 32.500 0.045 0.000 1.099 22 K HN 0.621 nan 8.250 nan 0.000 0.448 23 I N 4.922 125.524 120.570 0.054 0.000 2.382 23 I HA 0.218 4.400 4.170 0.020 0.000 0.286 23 I C -0.800 175.341 176.117 0.040 0.000 1.002 23 I CA -1.117 60.217 61.300 0.057 0.000 1.135 23 I CB 1.900 39.936 38.000 0.060 0.000 1.288 23 I HN 0.232 nan 8.210 nan 0.000 0.448 24 V N 7.404 127.338 119.914 0.033 0.000 2.370 24 V HA 0.363 4.495 4.120 0.020 0.000 0.283 24 V C 0.114 176.222 176.094 0.023 0.000 1.023 24 V CA -0.560 61.754 62.300 0.023 0.000 0.857 24 V CB 1.525 33.349 31.823 0.002 0.000 0.985 24 V HN 0.482 nan 8.190 nan 0.000 0.443 25 L N 5.669 126.914 121.223 0.036 0.000 2.259 25 L HA 0.416 4.768 4.340 0.020 0.000 0.288 25 L C -0.233 176.684 176.870 0.078 0.000 1.051 25 L CA -0.511 54.351 54.840 0.036 0.000 0.824 25 L CB 1.228 43.298 42.059 0.020 0.000 1.206 25 L HN 0.370 nan 8.230 nan 0.000 0.429 26 V N 3.429 123.386 119.914 0.071 0.000 2.338 26 V HA 0.602 4.734 4.120 0.020 0.000 0.255 26 V C 0.728 176.901 176.094 0.131 0.000 1.082 26 V CA -0.155 62.232 62.300 0.145 0.000 0.951 26 V CB 0.212 32.066 31.823 0.052 0.000 1.102 26 V HN 1.005 nan 8.190 nan 0.000 0.489 27 G N 3.567 112.448 108.800 0.136 0.000 3.326 27 G HA2 -0.056 3.916 3.960 0.020 0.000 0.681 27 G HA3 -0.056 3.916 3.960 0.020 0.000 0.681 27 G C -0.213 174.666 174.900 -0.035 0.000 1.255 27 G CA -0.396 44.710 45.100 0.010 0.000 0.976 27 G HN 0.533 nan 8.290 nan 0.000 0.563 28 S N 1.305 116.949 115.700 -0.094 0.000 2.581 28 S HA 0.554 5.036 4.470 0.020 0.000 0.245 28 S C 1.306 175.832 174.600 -0.123 0.000 1.115 28 S CA 0.279 58.414 58.200 -0.108 0.000 1.093 28 S CB 0.543 63.653 63.200 -0.150 0.000 0.853 28 S HN 1.312 nan 8.310 nan 0.000 0.479 29 G N 1.252 109.981 108.800 -0.118 0.000 2.582 29 G HA2 0.297 4.269 3.960 0.020 0.000 0.232 29 G HA3 0.297 4.269 3.960 0.020 0.000 0.232 29 G C 1.100 175.890 174.900 -0.183 0.000 1.458 29 G CA -0.334 44.679 45.100 -0.144 0.000 1.062 29 G HN 0.196 nan 8.290 nan 0.000 0.566 30 M N -0.517 118.919 119.600 -0.272 0.000 2.117 30 M HA 0.016 4.508 4.480 0.020 0.000 0.262 30 M C 2.616 178.736 176.300 -0.301 0.000 1.065 30 M CA 1.165 56.166 55.300 -0.498 0.000 1.114 30 M CB -1.186 30.785 32.600 -1.049 0.000 1.361 30 M HN 0.413 nan 8.290 nan 0.000 0.408 31 I N -0.164 120.330 120.570 -0.127 0.000 2.179 31 I HA -0.196 3.986 4.170 0.020 0.000 0.242 31 I C 2.623 178.732 176.117 -0.014 0.000 1.088 31 I CA 1.363 62.667 61.300 0.007 0.000 1.357 31 I CB -1.133 36.887 38.000 0.033 0.000 1.051 31 I HN 0.329 nan 8.210 nan 0.000 0.409 32 G N 0.769 109.543 108.800 -0.044 0.000 2.469 32 G HA2 -0.161 3.811 3.960 0.020 0.000 0.219 32 G HA3 -0.161 3.811 3.960 0.020 0.000 0.219 32 G C 1.078 175.953 174.900 -0.042 0.000 1.150 32 G CA 0.816 45.892 45.100 -0.039 0.000 0.763 32 G HN 0.504 nan 8.290 nan 0.000 0.561 36 M N 0.923 120.537 119.600 0.023 0.000 2.080 36 M HA -0.173 4.319 4.480 0.020 0.000 0.260 36 M C 2.338 178.646 176.300 0.013 0.000 1.068 36 M CA 2.632 57.944 55.300 0.019 0.000 1.109 36 M CB -0.423 32.187 32.600 0.017 0.000 1.342 36 M HN 0.533 nan 8.290 nan 0.000 0.405 37 A N -0.024 122.797 122.820 0.002 0.000 1.883 37 A HA -0.174 4.158 4.320 0.020 0.000 0.217 37 A C 2.176 179.760 177.584 -0.000 0.000 1.186 37 A CA 2.385 54.419 52.037 -0.003 0.000 0.624 37 A CB -1.257 17.732 19.000 -0.019 0.000 0.822 37 A HN 0.480 nan 8.150 nan 0.000 0.444 38 T N 0.576 115.131 114.554 0.001 0.000 2.635 38 T HA -0.151 4.211 4.350 0.020 0.000 0.267 38 T C 1.798 176.505 174.700 0.011 0.000 1.040 38 T CA 1.706 63.809 62.100 0.004 0.000 1.156 38 T CB -0.432 68.442 68.868 0.010 0.000 0.863 38 T HN 0.379 nan 8.240 nan 0.000 0.430 39 L N -0.038 121.195 121.223 0.017 0.000 2.156 39 L HA 0.045 4.397 4.340 0.020 0.000 0.208 39 L C 2.431 179.314 176.870 0.022 0.000 1.095 39 L CA 0.851 55.702 54.840 0.020 0.000 0.770 39 L CB -0.548 41.524 42.059 0.021 0.000 0.914 39 L HN 0.260 nan 8.230 nan 0.000 0.439 40 I N -0.795 119.788 120.570 0.022 0.000 2.226 40 I HA -0.265 3.917 4.170 0.020 0.000 0.245 40 I C 2.410 178.541 176.117 0.023 0.000 1.100 40 I CA 1.072 62.387 61.300 0.025 0.000 1.374 40 I CB -0.232 37.784 38.000 0.026 0.000 1.057 40 I HN 0.010 nan 8.210 nan 0.000 0.413 41 V N 0.130 120.054 119.914 0.018 0.000 2.307 41 V HA -0.248 3.884 4.120 0.020 0.000 0.245 41 V C 2.493 178.602 176.094 0.025 0.000 1.045 41 V CA 1.520 63.831 62.300 0.017 0.000 1.024 41 V CB -0.682 31.145 31.823 0.007 0.000 0.651 41 V HN 0.426 nan 8.190 nan 0.000 0.449 42 Q N 0.469 120.283 119.800 0.023 0.000 2.112 42 Q HA -0.229 4.123 4.340 0.020 0.000 0.206 42 Q C 2.078 178.103 176.000 0.042 0.000 0.987 42 Q CA 1.643 57.464 55.803 0.031 0.000 0.858 42 Q CB -0.316 28.438 28.738 0.027 0.000 0.905 42 Q HN 0.616 nan 8.270 nan 0.000 0.420 43 K N 0.347 120.768 120.400 0.035 0.000 2.404 43 K HA 0.023 4.355 4.320 0.020 0.000 0.194 43 K C 0.205 176.825 176.600 0.034 0.000 1.023 43 K CA -0.001 56.306 56.287 0.034 0.000 1.094 43 K CB 0.142 32.659 32.500 0.028 0.000 0.841 43 K HN 0.099 nan 8.250 nan 0.000 0.523 44 N N 1.174 119.895 118.700 0.036 0.000 2.725 44 N HA -0.195 4.557 4.740 0.020 0.000 0.251 44 N C 0.046 175.573 175.510 0.028 0.000 1.031 44 N CA 0.276 53.347 53.050 0.035 0.000 0.720 44 N CB -1.188 37.324 38.487 0.040 0.000 0.930 44 N HN 0.248 nan 8.380 nan 0.000 0.543 45 L N -1.833 119.407 121.223 0.029 0.000 2.341 45 L HA 0.305 4.657 4.340 0.020 0.000 0.214 45 L C 1.515 178.404 176.870 0.032 0.000 1.115 45 L CA 0.749 55.607 54.840 0.029 0.000 0.820 45 L CB -0.151 41.929 42.059 0.036 0.000 0.944 45 L HN 0.509 nan 8.230 nan 0.000 0.452 46 G N -1.515 107.304 108.800 0.032 0.000 2.321 46 G HA2 0.076 4.048 3.960 0.020 0.000 0.298 46 G HA3 0.076 4.048 3.960 0.020 0.000 0.298 46 G C -1.743 173.175 174.900 0.030 0.000 1.385 46 G CA -0.846 44.274 45.100 0.033 0.000 0.856 46 G HN -0.209 nan 8.290 nan 0.000 0.584 50 V N 5.228 125.155 119.914 0.021 0.000 2.357 50 V HA 0.493 4.625 4.120 0.020 0.000 0.284 50 V C -0.171 175.935 176.094 0.021 0.000 1.018 50 V CA -0.482 61.832 62.300 0.022 0.000 0.841 50 V CB 1.672 33.517 31.823 0.037 0.000 0.991 50 V HN 0.686 nan 8.190 nan 0.000 0.437 51 L N 6.018 127.234 121.223 -0.013 0.000 2.312 51 L HA 0.424 4.776 4.340 0.020 0.000 0.287 51 L C -0.442 176.395 176.870 -0.056 0.000 1.091 51 L CA 0.014 54.831 54.840 -0.038 0.000 0.846 51 L CB 0.282 42.291 42.059 -0.084 0.000 1.219 51 L HN 0.606 nan 8.230 nan 0.000 0.439 52 F N 4.124 123.985 119.950 -0.149 0.000 2.421 52 F HA 0.542 5.080 4.527 0.019 0.000 0.337 52 F C -0.173 175.504 175.800 -0.205 0.000 1.105 52 F CA -0.129 57.753 58.000 -0.197 0.000 1.049 52 F CB 0.975 39.861 39.000 -0.190 0.000 1.139 52 F HN 0.397 nan 8.300 nan 0.000 0.479 53 D N 4.656 124.325 120.400 -1.219 0.000 2.623 53 D HA 0.160 4.812 4.640 0.020 0.000 0.241 53 D C 0.572 176.194 176.300 -1.130 0.000 1.241 53 D CA -0.349 53.081 54.000 -0.951 0.000 0.788 53 D CB 1.905 42.427 40.800 -0.464 0.000 1.413 53 D HN 0.691 nan 8.370 nan 0.000 0.429 54 I N -0.769 119.396 120.570 -0.675 0.000 2.928 54 I HA 0.105 4.287 4.170 0.020 0.000 0.266 54 I C 0.374 176.305 176.117 -0.310 0.000 1.234 54 I CA 0.211 61.243 61.300 -0.447 0.000 1.483 54 I CB 0.099 37.973 38.000 -0.209 0.000 1.097 54 I HN -0.049 nan 8.210 nan 0.000 0.455 55 V N 3.519 123.259 119.914 -0.290 0.000 2.485 55 V HA 0.018 4.150 4.120 0.020 0.000 0.287 55 V C 0.582 176.552 176.094 -0.206 0.000 1.022 55 V CA -0.180 61.997 62.300 -0.204 0.000 1.067 55 V CB 0.289 32.008 31.823 -0.175 0.000 0.967 55 V HN 0.299 nan 8.190 nan 0.000 0.479 56 K N 6.063 126.378 120.400 -0.142 0.000 2.484 56 K HA 0.019 4.351 4.320 0.020 0.000 0.280 56 K C 1.039 177.592 176.600 -0.077 0.000 1.013 56 K CA 0.725 56.951 56.287 -0.102 0.000 1.029 56 K CB -0.179 32.285 32.500 -0.060 0.000 0.902 56 K HN 0.701 nan 8.250 nan 0.000 0.481 57 N N 2.037 120.715 118.700 -0.036 0.000 2.624 57 N HA -0.318 4.434 4.740 0.020 0.000 0.222 57 N C 1.025 176.523 175.510 -0.020 0.000 0.908 57 N CA 1.896 54.978 53.050 0.054 0.000 1.919 57 N CB -1.231 37.285 38.487 0.049 0.000 0.893 57 N HN 0.720 nan 8.380 nan 0.000 0.549 58 M N 1.201 120.751 119.600 -0.083 0.000 2.103 58 M HA -0.132 4.360 4.480 0.020 0.000 0.255 58 M C -1.124 175.096 176.300 -0.133 0.000 1.074 58 M CA 2.665 57.905 55.300 -0.099 0.000 1.090 58 M CB -1.657 30.874 32.600 -0.116 0.000 1.325 58 M HN 0.147 nan 8.290 nan 0.000 0.403 59 P HA -0.130 nan 4.420 nan 0.000 0.219 59 P C 1.241 178.408 177.300 -0.222 0.000 1.150 59 P CA 1.461 64.409 63.100 -0.253 0.000 0.814 59 P CB -0.647 30.831 31.700 -0.369 0.000 0.787 60 H N -0.175 118.840 119.070 -0.092 0.000 2.353 60 H HA -0.034 4.533 4.556 0.020 0.000 0.300 60 H C 2.286 177.572 175.328 -0.069 0.000 1.090 60 H CA 1.893 57.898 56.048 -0.072 0.000 1.327 60 H CB -1.112 28.612 29.762 -0.063 0.000 1.383 60 H HN 0.177 nan 8.280 nan 0.000 0.508 61 G N 1.015 109.841 108.800 0.044 0.000 2.404 61 G HA2 -0.212 3.760 3.960 0.020 0.000 0.215 61 G HA3 -0.212 3.760 3.960 0.020 0.000 0.215 61 G C 1.781 176.662 174.900 -0.032 0.000 1.174 61 G CA 0.431 45.533 45.100 0.004 0.000 0.780 61 G HN 0.326 nan 8.290 nan 0.000 0.537 62 K N 0.616 120.983 120.400 -0.055 0.000 2.097 62 K HA 0.051 4.383 4.320 0.020 0.000 0.206 62 K C 2.917 179.470 176.600 -0.078 0.000 1.049 62 K CA 0.938 57.184 56.287 -0.069 0.000 0.933 62 K CB -0.193 32.258 32.500 -0.082 0.000 0.717 62 K HN 0.268 nan 8.250 nan 0.000 0.442 63 A N 1.489 124.266 122.820 -0.071 0.000 1.902 63 A HA -0.153 4.179 4.320 0.020 0.000 0.217 63 A C 2.094 179.608 177.584 -0.117 0.000 1.181 63 A CA 1.075 53.069 52.037 -0.072 0.000 0.623 63 A CB -0.479 18.499 19.000 -0.037 0.000 0.818 63 A HN 0.205 nan 8.150 nan 0.000 0.443 64 L N 0.437 121.591 121.223 -0.114 0.000 1.994 64 L HA -0.174 4.178 4.340 0.020 0.000 0.208 64 L C 2.046 178.615 176.870 -0.502 0.000 1.071 64 L CA 2.798 57.507 54.840 -0.219 0.000 0.745 64 L CB -0.786 41.224 42.059 -0.080 0.000 0.892 64 L HN 0.487 nan 8.230 nan 0.000 0.431 65 D N -1.359 118.881 120.400 -0.267 0.000 2.106 65 D HA -0.210 4.442 4.640 0.020 0.000 0.191 65 D C 1.904 178.060 176.300 -0.241 0.000 0.997 65 D CA 2.056 55.936 54.000 -0.199 0.000 0.834 65 D CB -0.178 40.588 40.800 -0.056 0.000 0.956 65 D HN 0.423 nan 8.370 nan 0.000 0.448 66 T N -0.657 113.792 114.554 -0.174 0.000 2.788 66 T HA -0.170 4.191 4.350 0.020 0.000 0.268 66 T C 2.064 176.684 174.700 -0.134 0.000 1.044 66 T CA 1.914 63.945 62.100 -0.114 0.000 1.139 66 T CB -0.600 68.224 68.868 -0.074 0.000 0.867 66 T HN 0.331 nan 8.240 nan 0.000 0.454 67 S N 1.690 117.260 115.700 -0.217 0.000 2.400 67 S HA -0.238 4.244 4.470 0.020 0.000 0.232 67 S C 1.697 176.249 174.600 -0.080 0.000 1.025 67 S CA 1.398 59.505 58.200 -0.156 0.000 0.993 67 S CB -0.878 62.226 63.200 -0.161 0.000 0.808 67 S HN 0.746 nan 8.310 nan 0.000 0.478 68 H N 1.547 120.612 119.070 -0.009 0.000 2.491 68 H HA 0.005 4.572 4.556 0.018 0.000 0.290 68 H C 2.567 177.880 175.328 -0.025 0.000 1.050 68 H CA 1.269 57.307 56.048 -0.016 0.000 1.309 68 H CB -0.310 29.442 29.762 -0.016 0.000 1.392 68 H HN 0.733 nan 8.280 nan 0.000 0.554 69 T N -1.332 113.258 114.554 0.062 0.000 3.051 69 T HA -0.107 4.255 4.350 0.020 0.000 0.269 69 T C 1.718 176.415 174.700 -0.006 0.000 1.127 69 T CA 0.616 62.726 62.100 0.016 0.000 1.107 69 T CB -0.118 68.750 68.868 0.000 0.000 0.898 69 T HN 0.342 nan 8.240 nan 0.000 0.517 70 N N 1.259 119.964 118.700 0.008 0.000 2.137 70 N HA -0.095 4.657 4.740 0.020 0.000 0.190 70 N C 1.839 177.338 175.510 -0.018 0.000 1.017 70 N CA 1.369 54.423 53.050 0.006 0.000 0.859 70 N CB -0.350 38.150 38.487 0.021 0.000 1.002 70 N HN 0.356 nan 8.380 nan 0.000 0.428 71 V N 1.431 121.333 119.914 -0.021 0.000 2.261 71 V HA -0.179 3.953 4.120 0.020 0.000 0.246 71 V C 1.709 177.703 176.094 -0.166 0.000 1.047 71 V CA 1.308 63.573 62.300 -0.058 0.000 1.015 71 V CB -0.388 31.416 31.823 -0.032 0.000 0.642 71 V HN 0.209 nan 8.190 nan 0.000 0.446 72 M N -0.105 119.400 119.600 -0.158 0.000 2.804 72 M HA 0.012 4.504 4.480 0.020 0.000 0.208 72 M C -0.305 175.745 176.300 -0.415 0.000 1.109 72 M CA 1.196 56.345 55.300 -0.252 0.000 1.029 72 M CB -0.885 31.635 32.600 -0.134 0.000 1.806 72 M HN 0.508 nan 8.290 nan 0.000 0.491 73 Y N -3.704 116.605 120.300 0.015 0.000 3.167 73 Y HA 0.282 4.836 4.550 0.005 0.000 0.257 73 Y C 0.343 176.251 175.900 0.012 0.000 1.041 73 Y CA -0.792 57.316 58.100 0.013 0.000 1.250 73 Y CB -0.435 38.031 38.460 0.010 0.000 1.274 73 Y HN -0.090 nan 8.280 nan 0.000 0.651 74 S N 0.801 116.570 115.700 0.115 0.000 2.718 74 S HA 0.487 4.969 4.470 0.020 0.000 0.300 74 S C -0.298 174.336 174.600 0.055 0.000 1.117 74 S CA -0.685 57.562 58.200 0.078 0.000 1.002 74 S CB 1.365 64.598 63.200 0.055 0.000 1.092 74 S HN 0.333 nan 8.310 nan 0.000 0.542 75 N N 0.770 119.497 118.700 0.044 0.000 2.733 75 N HA 0.334 5.086 4.740 0.020 0.000 0.271 75 N C -1.861 173.666 175.510 0.028 0.000 1.720 75 N CA -0.150 52.921 53.050 0.035 0.000 0.803 75 N CB 0.131 38.638 38.487 0.034 0.000 1.208 75 N HN 0.441 nan 8.380 nan 0.000 0.498 76 C N 1.649 120.964 119.300 0.025 0.000 2.345 76 C HA 0.467 4.939 4.460 0.020 0.000 0.323 76 C C 0.311 175.310 174.990 0.016 0.000 1.276 76 C CA -1.060 57.971 59.018 0.021 0.000 1.543 76 C CB 0.574 28.326 27.740 0.020 0.000 2.211 76 C HN 0.410 nan 8.230 nan 0.000 0.493 77 K N 1.766 122.176 120.400 0.016 0.000 2.326 77 K HA 0.464 4.796 4.320 0.020 0.000 0.275 77 K C -0.751 175.853 176.600 0.006 0.000 1.018 77 K CA -0.038 56.256 56.287 0.012 0.000 0.962 77 K CB 0.610 33.120 32.500 0.017 0.000 0.953 77 K HN 0.470 nan 8.250 nan 0.000 0.475 78 V N 2.453 122.364 119.914 -0.004 0.000 2.409 78 V HA 0.220 4.352 4.120 0.020 0.000 0.290 78 V C -0.534 175.556 176.094 -0.007 0.000 1.017 78 V CA -0.780 61.513 62.300 -0.012 0.000 0.841 78 V CB 1.206 33.009 31.823 -0.034 0.000 1.003 78 V HN 0.920 nan 8.190 nan 0.000 0.426 79 S N 3.023 118.728 115.700 0.007 0.000 2.542 79 S HA 0.908 5.390 4.470 0.020 0.000 0.293 79 S C 0.022 174.628 174.600 0.010 0.000 1.089 79 S CA -0.370 57.851 58.200 0.034 0.000 0.961 79 S CB 2.089 65.320 63.200 0.052 0.000 1.062 79 S HN 0.993 nan 8.310 nan 0.000 0.483 80 G N 0.151 108.966 108.800 0.025 0.000 2.477 80 G HA2 0.636 4.608 3.960 0.020 0.000 0.304 80 G HA3 0.636 4.608 3.960 0.020 0.000 0.304 80 G C -0.487 174.253 174.900 -0.266 0.000 1.175 80 G CA -0.501 44.460 45.100 -0.231 0.000 0.907 80 G HN 1.047 nan 8.290 nan 0.000 0.509 84 T N -0.322 114.313 114.554 0.134 0.000 2.847 84 T HA 0.223 4.585 4.350 0.020 0.000 0.291 84 T C 0.274 175.038 174.700 0.105 0.000 0.998 84 T CA -0.375 61.802 62.100 0.128 0.000 0.967 84 T CB 1.152 70.065 68.868 0.075 0.000 0.954 84 T HN 0.102 nan 8.240 nan 0.000 0.441 85 Y N 1.246 121.512 120.300 -0.057 0.000 2.333 85 Y HA -0.116 4.446 4.550 0.020 0.000 0.290 85 Y C 1.949 177.645 175.900 -0.339 0.000 1.144 85 Y CA 0.794 58.594 58.100 -0.501 0.000 1.228 85 Y CB 0.210 38.050 38.460 -1.035 0.000 0.985 85 Y HN 0.559 nan 8.280 nan 0.000 0.542 86 D N -0.349 120.040 120.400 -0.018 0.000 2.378 86 D HA -0.108 4.544 4.640 0.020 0.000 0.227 86 D C 1.069 177.373 176.300 0.007 0.000 1.012 86 D CA 0.672 54.677 54.000 0.008 0.000 0.905 86 D CB -0.297 40.525 40.800 0.036 0.000 0.895 86 D HN 0.326 nan 8.370 nan 0.000 0.532 87 D N -0.169 120.231 120.400 0.000 0.000 2.378 87 D HA -0.049 4.603 4.640 0.020 0.000 0.222 87 D C 1.956 178.249 176.300 -0.013 0.000 0.980 87 D CA 0.128 54.133 54.000 0.010 0.000 0.907 87 D CB 0.049 40.873 40.800 0.040 0.000 0.899 87 D HN 0.308 nan 8.370 nan 0.000 0.527 88 L N 0.624 121.821 121.223 -0.045 0.000 2.353 88 L HA -0.050 4.302 4.340 0.020 0.000 0.220 88 L C 1.173 178.044 176.870 0.002 0.000 1.133 88 L CA -0.064 54.756 54.840 -0.032 0.000 0.798 88 L CB -0.395 41.638 42.059 -0.042 0.000 0.922 88 L HN -0.085 nan 8.230 nan 0.000 0.445 89 A N 0.202 123.029 122.820 0.011 0.000 2.567 89 A HA 0.297 4.629 4.320 0.020 0.000 0.240 89 A C 1.518 179.117 177.584 0.025 0.000 1.053 89 A CA 0.649 52.699 52.037 0.022 0.000 0.755 89 A CB -0.411 18.603 19.000 0.024 0.000 0.978 89 A HN 0.600 nan 8.150 nan 0.000 0.507 90 G N 0.881 109.699 108.800 0.030 0.000 2.168 90 G HA2 0.108 4.080 3.960 0.020 0.000 0.263 90 G HA3 0.108 4.080 3.960 0.020 0.000 0.263 90 G C 0.623 175.548 174.900 0.043 0.000 0.977 90 G CA 0.630 45.752 45.100 0.036 0.000 0.659 90 G HN 2.298 nan 8.290 nan 0.000 0.533 91 A N -0.000 122.844 122.820 0.040 0.000 2.477 91 A HA 0.507 4.839 4.320 0.020 0.000 0.246 91 A C 1.218 178.845 177.584 0.073 0.000 1.078 91 A CA 0.836 52.901 52.037 0.048 0.000 0.770 91 A CB 0.310 19.329 19.000 0.031 0.000 1.011 91 A HN 0.289 nan 8.150 nan 0.000 0.494 92 D N 0.794 121.253 120.400 0.097 0.000 2.216 92 D HA 0.079 4.731 4.640 0.020 0.000 0.208 92 D C -0.052 176.356 176.300 0.181 0.000 0.960 92 D CA 1.317 55.410 54.000 0.155 0.000 0.861 92 D CB 0.327 41.230 40.800 0.171 0.000 0.985 92 D HN 0.268 nan 8.370 nan 0.000 0.493 93 V N 1.541 121.538 119.914 0.137 0.000 2.686 93 V HA 0.295 4.427 4.120 0.020 0.000 0.306 93 V C -0.387 175.741 176.094 0.057 0.000 1.065 93 V CA -0.746 61.625 62.300 0.119 0.000 0.894 93 V CB 2.821 34.746 31.823 0.170 0.000 1.004 93 V HN -0.237 nan 8.190 nan 0.000 0.424 94 V N 6.148 126.066 119.914 0.007 0.000 2.444 94 V HA 0.562 4.694 4.120 0.020 0.000 0.294 94 V C -0.466 175.605 176.094 -0.038 0.000 1.022 94 V CA -0.394 61.896 62.300 -0.017 0.000 0.850 94 V CB 1.873 33.675 31.823 -0.035 0.000 0.992 94 V HN 0.713 nan 8.190 nan 0.000 0.426 95 I N 5.064 125.624 120.570 -0.016 0.000 2.382 95 I HA 0.447 4.629 4.170 0.020 0.000 0.286 95 I C -0.586 175.522 176.117 -0.015 0.000 1.002 95 I CA -0.745 60.542 61.300 -0.021 0.000 1.135 95 I CB 2.005 40.006 38.000 0.001 0.000 1.288 95 I HN 0.278 nan 8.210 nan 0.000 0.448 96 V N 5.229 125.126 119.914 -0.029 0.000 2.328 96 V HA 0.215 4.347 4.120 0.020 0.000 0.278 96 V C 0.946 177.032 176.094 -0.013 0.000 1.021 96 V CA -0.215 62.077 62.300 -0.014 0.000 0.838 96 V CB 1.071 32.880 31.823 -0.024 0.000 0.999 96 V HN 0.924 nan 8.190 nan 0.000 0.447 97 T N 1.013 115.566 114.554 -0.001 0.000 2.985 97 T HA 0.350 4.712 4.350 0.020 0.000 0.254 97 T C 0.852 175.544 174.700 -0.012 0.000 1.021 97 T CA 0.487 62.582 62.100 -0.008 0.000 0.957 97 T CB 0.427 69.288 68.868 -0.011 0.000 1.047 97 T HN 0.725 nan 8.240 nan 0.000 0.511 98 A N 0.692 123.511 122.820 -0.001 0.000 2.483 98 A HA 0.634 4.966 4.320 0.020 0.000 0.238 98 A C 0.900 178.460 177.584 -0.040 0.000 1.070 98 A CA 0.417 52.442 52.037 -0.019 0.000 0.770 98 A CB -0.700 18.324 19.000 0.040 0.000 1.008 98 A HN 1.472 nan 8.150 nan 0.000 0.497 99 G N 0.052 108.786 108.800 -0.111 0.000 2.337 99 G HA2 0.423 4.395 3.960 0.020 0.000 0.310 99 G HA3 0.423 4.395 3.960 0.020 0.000 0.310 99 G C -0.852 173.961 174.900 -0.145 0.000 1.534 99 G CA -1.095 43.949 45.100 -0.094 0.000 0.982 99 G HN 0.617 nan 8.290 nan 0.000 0.672 100 F N 0.840 120.795 119.950 0.009 0.000 2.429 100 F HA 0.487 5.026 4.527 0.021 0.000 0.348 100 F C 1.910 177.712 175.800 0.004 0.000 1.109 100 F CA 0.785 58.789 58.000 0.007 0.000 1.232 100 F CB 1.789 40.796 39.000 0.011 0.000 1.157 100 F HN 0.598 nan 8.300 nan 0.000 0.564 101 T N -2.328 112.335 114.554 0.183 0.000 2.975 101 T HA 0.239 4.601 4.350 0.020 0.000 0.261 101 T C 0.033 174.792 174.700 0.098 0.000 0.984 101 T CA -0.321 61.844 62.100 0.110 0.000 0.911 101 T CB -0.013 68.893 68.868 0.064 0.000 1.127 101 T HN 0.608 nan 8.240 nan 0.000 0.514 109 R N -0.635 119.858 120.500 -0.012 0.000 2.096 109 R HA -0.062 4.290 4.340 0.020 0.000 0.235 109 R C 0.176 176.463 176.300 -0.020 0.000 1.127 109 R CA 1.931 58.024 56.100 -0.011 0.000 0.968 109 R CB -0.441 29.853 30.300 -0.009 0.000 0.861 109 R HN 0.620 nan 8.270 nan 0.000 0.440 110 D N 0.649 121.033 120.400 -0.027 0.000 2.265 110 D HA -0.147 4.505 4.640 0.020 0.000 0.208 110 D C 0.988 177.262 176.300 -0.042 0.000 0.977 110 D CA 0.988 54.965 54.000 -0.037 0.000 0.871 110 D CB -0.240 40.537 40.800 -0.037 0.000 0.925 110 D HN 0.269 nan 8.370 nan 0.000 0.485 111 D N -0.128 120.251 120.400 -0.034 0.000 2.310 111 D HA -0.054 4.598 4.640 0.020 0.000 0.212 111 D C 2.009 178.276 176.300 -0.055 0.000 0.965 111 D CA 0.248 54.227 54.000 -0.034 0.000 0.879 111 D CB -0.002 40.782 40.800 -0.025 0.000 0.921 111 D HN 0.305 nan 8.370 nan 0.000 0.510 112 L N -0.076 121.114 121.223 -0.055 0.000 2.492 112 L HA 0.039 4.391 4.340 0.020 0.000 0.223 112 L C 2.216 179.048 176.870 -0.063 0.000 1.132 112 L CA 0.048 54.850 54.840 -0.064 0.000 0.850 112 L CB -0.075 41.982 42.059 -0.003 0.000 0.966 112 L HN 0.003 nan 8.230 nan 0.000 0.454 113 L N 0.516 121.692 121.223 -0.078 0.000 2.017 113 L HA -0.127 4.225 4.340 0.020 0.000 0.208 113 L C -0.169 176.610 176.870 -0.152 0.000 1.073 113 L CA 1.430 56.209 54.840 -0.102 0.000 0.745 113 L CB -1.682 40.309 42.059 -0.114 0.000 0.894 113 L HN 0.244 nan 8.230 nan 0.000 0.432 114 P HA -0.117 nan 4.420 nan 0.000 0.223 114 P C 1.837 178.988 177.300 -0.249 0.000 1.151 114 P CA 1.242 64.147 63.100 -0.326 0.000 0.787 114 P CB 0.078 31.414 31.700 -0.606 0.000 0.788 115 L N -0.678 120.456 121.223 -0.149 0.000 2.072 115 L HA -0.082 4.270 4.340 0.020 0.000 0.205 115 L C 2.217 179.154 176.870 0.112 0.000 1.079 115 L CA 1.266 56.096 54.840 -0.017 0.000 0.752 115 L CB -0.976 40.940 42.059 -0.239 0.000 0.906 115 L HN -0.029 nan 8.230 nan 0.000 0.436 116 N N 0.265 119.016 118.700 0.085 0.000 2.270 116 N HA -0.163 4.589 4.740 0.020 0.000 0.181 116 N C 1.634 177.152 175.510 0.012 0.000 1.016 116 N CA 1.013 54.125 53.050 0.103 0.000 0.870 116 N CB -0.456 38.083 38.487 0.087 0.000 0.979 116 N HN 0.298 nan 8.380 nan 0.000 0.431 117 N N 1.736 120.402 118.700 -0.056 0.000 2.061 117 N HA -0.212 4.540 4.740 0.020 0.000 0.193 117 N C 1.551 177.011 175.510 -0.083 0.000 1.030 117 N CA 1.460 54.452 53.050 -0.096 0.000 0.856 117 N CB -0.154 38.237 38.487 -0.161 0.000 1.023 117 N HN -0.001 nan 8.380 nan 0.000 0.424 118 K N 0.487 120.860 120.400 -0.045 0.000 2.103 118 K HA 0.007 4.339 4.320 0.020 0.000 0.207 118 K C 1.884 178.478 176.600 -0.010 0.000 1.048 118 K CA 1.235 57.507 56.287 -0.025 0.000 0.930 118 K CB -0.461 32.066 32.500 0.046 0.000 0.716 118 K HN 0.396 nan 8.250 nan 0.000 0.444 119 I N 0.182 120.778 120.570 0.043 0.000 2.179 119 I HA -0.279 3.903 4.170 0.020 0.000 0.242 119 I C 2.111 178.226 176.117 -0.004 0.000 1.088 119 I CA 1.024 62.355 61.300 0.051 0.000 1.357 119 I CB -0.313 37.735 38.000 0.081 0.000 1.051 119 I HN 0.174 nan 8.210 nan 0.000 0.409 120 M N 0.191 119.772 119.600 -0.032 0.000 2.108 120 M HA -0.196 4.296 4.480 0.020 0.000 0.261 120 M C 2.444 178.678 176.300 -0.109 0.000 1.066 120 M CA 1.950 57.217 55.300 -0.055 0.000 1.107 120 M CB -1.067 31.504 32.600 -0.048 0.000 1.356 120 M HN 0.242 nan 8.290 nan 0.000 0.406 121 I N -0.047 120.398 120.570 -0.208 0.000 2.179 121 I HA -0.296 3.886 4.170 0.020 0.000 0.242 121 I C 2.581 178.547 176.117 -0.251 0.000 1.088 121 I CA 1.436 62.503 61.300 -0.388 0.000 1.357 121 I CB -0.446 37.232 38.000 -0.537 0.000 1.051 121 I HN 0.394 nan 8.210 nan 0.000 0.409 122 E N 1.493 121.577 120.200 -0.193 0.000 2.085 122 E HA -0.241 4.121 4.350 0.020 0.000 0.194 122 E C 2.287 178.716 176.600 -0.286 0.000 0.994 122 E CA 1.522 57.783 56.400 -0.231 0.000 0.801 122 E CB -0.056 29.575 29.700 -0.116 0.000 0.743 122 E HN 0.462 nan 8.360 nan 0.000 0.453 123 I N 0.547 121.024 120.570 -0.156 0.000 2.252 123 I HA -0.158 4.024 4.170 0.020 0.000 0.245 123 I C 2.561 178.611 176.117 -0.112 0.000 1.102 123 I CA 1.055 62.288 61.300 -0.112 0.000 1.385 123 I CB -0.553 37.441 38.000 -0.008 0.000 1.064 123 I HN 0.254 nan 8.210 nan 0.000 0.414 124 G N 0.668 109.410 108.800 -0.098 0.000 2.440 124 G HA2 -0.207 3.765 3.960 0.020 0.000 0.218 124 G HA3 -0.207 3.765 3.960 0.020 0.000 0.218 124 G C 1.737 176.579 174.900 -0.097 0.000 1.154 124 G CA 0.869 45.935 45.100 -0.057 0.000 0.767 124 G HN 0.496 nan 8.290 nan 0.000 0.552 125 G N -0.140 108.545 108.800 -0.192 0.000 2.418 125 G HA2 -0.218 3.754 3.960 0.020 0.000 0.217 125 G HA3 -0.218 3.754 3.960 0.020 0.000 0.217 125 G C 1.636 176.362 174.900 -0.291 0.000 1.158 125 G CA 1.097 46.042 45.100 -0.257 0.000 0.771 125 G HN 0.507 nan 8.290 nan 0.000 0.545 126 H N 0.277 119.227 119.070 -0.199 0.000 2.389 126 H HA 0.075 4.643 4.556 0.020 0.000 0.299 126 H C 2.679 177.940 175.328 -0.111 0.000 1.081 126 H CA 0.876 56.810 56.048 -0.189 0.000 1.345 126 H CB -0.070 29.491 29.762 -0.335 0.000 1.393 126 H HN 0.348 nan 8.280 nan 0.000 0.520 127 I N 0.718 121.287 120.570 -0.001 0.000 2.252 127 I HA -0.223 3.959 4.170 0.020 0.000 0.245 127 I C 2.675 178.788 176.117 -0.007 0.000 1.102 127 I CA 1.004 62.301 61.300 -0.005 0.000 1.385 127 I CB -0.128 37.861 38.000 -0.019 0.000 1.064 127 I HN 0.104 nan 8.210 nan 0.000 0.414 128 K N 1.380 121.765 120.400 -0.025 0.000 2.057 128 K HA -0.250 4.082 4.320 0.020 0.000 0.207 128 K C 2.289 178.882 176.600 -0.011 0.000 1.049 128 K CA 1.534 57.808 56.287 -0.021 0.000 0.931 128 K CB -0.026 32.452 32.500 -0.036 0.000 0.714 128 K HN 0.108 nan 8.250 nan 0.000 0.440 129 K N 0.252 120.644 120.400 -0.014 0.000 2.031 129 K HA -0.119 4.213 4.320 0.020 0.000 0.205 129 K C 1.162 177.774 176.600 0.020 0.000 1.049 129 K CA 1.895 58.183 56.287 0.003 0.000 0.939 129 K CB 0.031 32.536 32.500 0.008 0.000 0.717 129 K HN 0.230 nan 8.250 nan 0.000 0.438 130 N N -1.147 117.570 118.700 0.028 0.000 2.414 130 N HA 0.043 4.795 4.740 0.020 0.000 0.177 130 N C -0.445 175.080 175.510 0.026 0.000 1.062 130 N CA 0.264 53.333 53.050 0.031 0.000 0.890 130 N CB 0.850 39.360 38.487 0.037 0.000 1.070 130 N HN 0.285 nan 8.380 nan 0.000 0.454 131 C N -1.285 118.029 119.300 0.023 0.000 2.782 131 C HA 0.469 4.941 4.460 0.020 0.000 0.328 131 C C 0.699 175.705 174.990 0.027 0.000 1.145 131 C CA -1.498 57.536 59.018 0.027 0.000 1.358 131 C CB 0.663 28.418 27.740 0.026 0.000 1.841 131 C HN 0.388 nan 8.230 nan 0.000 0.477 132 N N 0.807 119.540 118.700 0.054 0.000 1.976 132 N HA -0.240 4.512 4.740 0.020 0.000 0.225 132 N C 0.594 176.166 175.510 0.102 0.000 1.427 132 N CA 1.414 54.512 53.050 0.079 0.000 0.830 132 N CB -0.327 38.209 38.487 0.080 0.000 1.340 132 N HN 1.345 nan 8.380 nan 0.000 0.650 133 A N -0.556 122.310 122.820 0.077 0.000 2.425 133 A HA 0.327 4.659 4.320 0.020 0.000 0.242 133 A C 0.050 177.676 177.584 0.069 0.000 1.077 133 A CA -0.255 51.830 52.037 0.081 0.000 0.781 133 A CB 0.017 19.040 19.000 0.039 0.000 1.020 133 A HN 0.310 nan 8.150 nan 0.000 0.494 134 F N 2.691 122.541 119.950 -0.166 0.000 2.404 134 F HA 0.532 5.072 4.527 0.021 0.000 0.345 134 F C -0.416 175.248 175.800 -0.226 0.000 1.110 134 F CA -0.956 56.836 58.000 -0.346 0.000 1.130 134 F CB 0.685 39.061 39.000 -1.040 0.000 1.129 134 F HN 0.297 nan 8.300 nan 0.000 0.500 135 I N 7.887 128.014 120.570 -0.739 0.000 2.406 135 I HA 0.366 4.548 4.170 0.020 0.000 0.290 135 I C -0.398 175.382 176.117 -0.562 0.000 0.999 135 I CA -0.876 60.153 61.300 -0.452 0.000 1.124 135 I CB 1.431 39.268 38.000 -0.271 0.000 1.289 135 I HN 0.496 nan 8.210 nan 0.000 0.441 136 I N 6.121 126.502 120.570 -0.315 0.000 2.389 136 I HA 0.403 4.585 4.170 0.020 0.000 0.288 136 I C -0.337 175.699 176.117 -0.136 0.000 0.999 136 I CA -0.837 60.333 61.300 -0.216 0.000 1.129 136 I CB 2.105 40.044 38.000 -0.102 0.000 1.288 136 I HN 0.134 nan 8.210 nan 0.000 0.444 137 V N 7.180 127.017 119.914 -0.128 0.000 2.427 137 V HA 0.252 4.384 4.120 0.020 0.000 0.286 137 V C 0.621 176.669 176.094 -0.078 0.000 1.034 137 V CA -0.312 61.929 62.300 -0.099 0.000 0.893 137 V CB 1.830 33.582 31.823 -0.120 0.000 0.982 137 V HN 0.628 nan 8.190 nan 0.000 0.452 138 V N 1.861 121.742 119.914 -0.055 0.000 3.484 138 V HA 0.040 4.172 4.120 0.020 0.000 0.252 138 V C 1.052 177.136 176.094 -0.016 0.000 1.282 138 V CA 0.359 62.634 62.300 -0.041 0.000 1.104 138 V CB 0.365 32.171 31.823 -0.027 0.000 0.868 138 V HN 0.911 nan 8.190 nan 0.000 0.457 139 T N 3.060 117.604 114.554 -0.016 0.000 2.866 139 T HA 0.026 4.388 4.350 0.020 0.000 0.293 139 T C 0.226 174.931 174.700 0.008 0.000 1.005 139 T CA 0.463 62.562 62.100 -0.001 0.000 1.162 139 T CB -0.131 68.733 68.868 -0.007 0.000 0.968 139 T HN 0.251 nan 8.240 nan 0.000 0.530 140 N N 4.184 122.902 118.700 0.030 0.000 2.524 140 N HA 0.270 5.022 4.740 0.020 0.000 0.283 140 N C -2.363 173.154 175.510 0.013 0.000 1.142 140 N CA -1.567 51.505 53.050 0.037 0.000 0.984 140 N CB 1.026 39.549 38.487 0.059 0.000 1.155 140 N HN 0.372 nan 8.380 nan 0.000 0.467 141 P HA 0.098 nan 4.420 nan 0.000 0.281 141 P C 0.947 178.245 177.300 -0.003 0.000 1.286 141 P CA -0.242 62.860 63.100 0.003 0.000 0.772 141 P CB 0.955 32.642 31.700 -0.022 0.000 0.862 142 V N 3.293 123.225 119.914 0.031 0.000 2.332 142 V HA -0.233 3.899 4.120 0.020 0.000 0.248 142 V C 1.919 177.988 176.094 -0.041 0.000 1.055 142 V CA 2.053 64.349 62.300 -0.007 0.000 1.038 142 V CB -0.817 31.003 31.823 -0.005 0.000 0.651 142 V HN 0.551 nan 8.190 nan 0.000 0.450 143 D N -0.339 120.052 120.400 -0.014 0.000 2.224 143 D HA -0.092 4.560 4.640 0.020 0.000 0.205 143 D C 2.094 178.363 176.300 -0.052 0.000 0.965 143 D CA 1.145 55.139 54.000 -0.011 0.000 0.852 143 D CB 0.176 40.980 40.800 0.007 0.000 0.947 143 D HN 0.396 nan 8.370 nan 0.000 0.494 144 V N 1.463 121.340 119.914 -0.063 0.000 2.255 144 V HA -0.202 3.930 4.120 0.020 0.000 0.243 144 V C 2.541 178.557 176.094 -0.129 0.000 1.038 144 V CA 1.065 63.315 62.300 -0.085 0.000 1.008 144 V CB -0.303 31.472 31.823 -0.080 0.000 0.645 144 V HN 0.141 nan 8.190 nan 0.000 0.449 145 M N -0.317 119.215 119.600 -0.115 0.000 2.149 145 M HA -0.131 4.361 4.480 0.020 0.000 0.261 145 M C 2.361 178.556 176.300 -0.175 0.000 1.064 145 M CA 1.510 56.741 55.300 -0.115 0.000 1.102 145 M CB -1.334 31.220 32.600 -0.076 0.000 1.369 145 M HN 0.330 nan 8.290 nan 0.000 0.408 146 V N 0.281 120.046 119.914 -0.248 0.000 2.332 146 V HA -0.309 3.823 4.120 0.020 0.000 0.248 146 V C 2.386 178.090 176.094 -0.651 0.000 1.055 146 V CA 2.370 64.430 62.300 -0.401 0.000 1.038 146 V CB -0.435 31.142 31.823 -0.410 0.000 0.651 146 V HN 0.598 nan 8.190 nan 0.000 0.450 147 Q N -0.878 118.467 119.800 -0.759 0.000 2.119 147 Q HA -0.144 4.208 4.340 0.020 0.000 0.201 147 Q C 2.202 178.092 176.000 -0.183 0.000 0.972 147 Q CA 1.877 57.293 55.803 -0.644 0.000 0.847 147 Q CB -0.142 28.424 28.738 -0.288 0.000 0.903 147 Q HN 0.707 nan 8.270 nan 0.000 0.433 148 L N 0.218 121.372 121.223 -0.114 0.000 2.046 148 L HA -0.202 4.150 4.340 0.020 0.000 0.208 148 L C 2.409 179.318 176.870 0.065 0.000 1.077 148 L CA 0.572 55.426 54.840 0.025 0.000 0.747 148 L CB -0.461 41.604 42.059 0.010 0.000 0.896 148 L HN 0.318 nan 8.230 nan 0.000 0.432 149 L N -0.770 120.435 121.223 -0.031 0.000 2.093 149 L HA -0.221 4.131 4.340 0.020 0.000 0.208 149 L C 2.592 179.467 176.870 0.007 0.000 1.085 149 L CA 1.682 56.515 54.840 -0.010 0.000 0.755 149 L CB -0.843 41.180 42.059 -0.061 0.000 0.904 149 L HN 0.280 nan 8.230 nan 0.000 0.435 150 H N -0.790 118.193 119.070 -0.145 0.000 2.319 150 H HA -0.224 4.344 4.556 0.020 0.000 0.297 150 H C 2.007 177.305 175.328 -0.049 0.000 1.097 150 H CA 2.187 58.190 56.048 -0.074 0.000 1.285 150 H CB 0.251 29.995 29.762 -0.029 0.000 1.368 150 H HN 0.511 nan 8.280 nan 0.000 0.495 151 Q N -0.709 118.960 119.800 -0.218 0.000 2.084 151 Q HA -0.140 4.212 4.340 0.020 0.000 0.202 151 Q C 2.065 177.816 176.000 -0.415 0.000 0.978 151 Q CA 1.177 56.754 55.803 -0.377 0.000 0.844 151 Q CB 0.053 28.596 28.738 -0.325 0.000 0.898 151 Q HN 0.674 nan 8.270 nan 0.000 0.426 152 H N -1.002 118.005 119.070 -0.105 0.000 2.544 152 H HA 0.077 4.645 4.556 0.020 0.000 0.269 152 H C 2.206 177.476 175.328 -0.096 0.000 0.970 152 H CA 1.271 57.263 56.048 -0.093 0.000 1.219 152 H CB 0.465 30.177 29.762 -0.082 0.000 1.421 152 H HN 0.267 nan 8.280 nan 0.000 0.555 153 S N -0.826 114.871 115.700 -0.006 0.000 2.478 153 S HA 0.102 4.584 4.470 0.020 0.000 0.222 153 S C 1.915 176.492 174.600 -0.037 0.000 1.008 153 S CA 0.675 58.863 58.200 -0.019 0.000 0.928 153 S CB 0.207 63.403 63.200 -0.008 0.000 0.781 153 S HN 0.472 nan 8.310 nan 0.000 0.518 154 G N 1.283 110.033 108.800 -0.083 0.000 2.168 154 G HA2 -0.282 3.690 3.960 0.020 0.000 0.263 154 G HA3 -0.282 3.690 3.960 0.020 0.000 0.263 154 G C 0.276 175.163 174.900 -0.021 0.000 0.977 154 G CA 0.424 45.473 45.100 -0.085 0.000 0.659 154 G HN 1.626 nan 8.290 nan 0.000 0.533 155 V N -1.771 118.165 119.914 0.037 0.000 2.924 155 V HA 0.673 4.805 4.120 0.020 0.000 0.305 155 V C -1.138 175.066 176.094 0.184 0.000 1.073 155 V CA -1.867 60.491 62.300 0.095 0.000 1.098 155 V CB 0.735 32.608 31.823 0.084 0.000 1.000 155 V HN 0.105 nan 8.190 nan 0.000 0.484 156 P HA 0.171 nan 4.420 nan 0.000 0.269 156 P C 0.552 177.953 177.300 0.168 0.000 1.215 156 P CA -0.356 62.844 63.100 0.166 0.000 0.780 156 P CB 0.340 32.105 31.700 0.110 0.000 0.898 157 K N 2.169 122.647 120.400 0.130 0.000 2.280 157 K HA -0.166 4.166 4.320 0.020 0.000 0.202 157 K C 0.844 177.417 176.600 -0.045 0.000 1.047 157 K CA 1.521 57.766 56.287 -0.070 0.000 0.942 157 K CB -0.590 31.854 32.500 -0.094 0.000 0.739 157 K HN 0.385 nan 8.250 nan 0.000 0.457 158 N N 0.819 119.542 118.700 0.039 0.000 2.398 158 N HA -0.038 4.714 4.740 0.020 0.000 0.188 158 N C 0.355 175.976 175.510 0.185 0.000 1.122 158 N CA 0.208 53.312 53.050 0.090 0.000 0.866 158 N CB 0.379 38.925 38.487 0.098 0.000 0.970 158 N HN 0.130 nan 8.380 nan 0.000 0.462 159 K N 0.482 120.955 120.400 0.122 0.000 2.438 159 K HA 0.337 4.669 4.320 0.020 0.000 0.205 159 K C -0.233 176.216 176.600 -0.252 0.000 1.033 159 K CA -0.190 56.165 56.287 0.114 0.000 1.089 159 K CB 1.248 33.825 32.500 0.128 0.000 0.857 159 K HN 0.266 nan 8.250 nan 0.000 0.522 160 I N 1.141 121.577 120.570 -0.223 0.000 2.656 160 I HA 0.426 4.608 4.170 0.020 0.000 0.292 160 I C -1.468 174.553 176.117 -0.160 0.000 1.144 160 I CA -1.130 59.984 61.300 -0.310 0.000 1.038 160 I CB 1.558 39.490 38.000 -0.113 0.000 1.244 160 I HN -0.009 nan 8.210 nan 0.000 0.420 161 I N 3.427 123.856 120.570 -0.235 0.000 3.191 161 I HA 0.891 5.073 4.170 0.020 0.000 0.313 161 I C -0.701 175.375 176.117 -0.068 0.000 1.193 161 I CA -0.898 60.374 61.300 -0.046 0.000 0.968 161 I CB 2.120 40.114 38.000 -0.010 0.000 1.262 161 I HN 0.567 nan 8.210 nan 0.000 0.456 162 G N 2.318 111.117 108.800 -0.001 0.000 2.448 162 G HA2 0.579 4.551 3.960 0.020 0.000 0.324 162 G HA3 0.579 4.551 3.960 0.020 0.000 0.324 162 G C -1.282 173.584 174.900 -0.056 0.000 1.203 162 G CA -0.781 44.292 45.100 -0.045 0.000 0.954 162 G HN 0.641 nan 8.290 nan 0.000 0.480 163 L N 2.211 123.377 121.223 -0.096 0.000 2.453 163 L HA 0.612 4.964 4.340 0.020 0.000 0.272 163 L C 0.907 177.615 176.870 -0.270 0.000 1.182 163 L CA 1.686 56.438 54.840 -0.147 0.000 0.858 163 L CB 0.986 42.949 42.059 -0.159 0.000 1.120 163 L HN 0.777 nan 8.230 nan 0.000 0.474 164 G N 2.508 111.146 108.800 -0.269 0.000 3.958 164 G HA2 0.083 4.055 3.960 0.020 0.000 0.127 164 G HA3 0.083 4.055 3.960 0.020 0.000 0.127 164 G C 0.809 175.611 174.900 -0.163 0.000 1.260 164 G CA 0.232 45.112 45.100 -0.367 0.000 1.105 164 G HN 0.881 nan 8.290 nan 0.000 0.431 165 G N 0.878 109.635 108.800 -0.071 0.000 2.432 165 G HA2 0.018 3.990 3.960 0.020 0.000 0.219 165 G HA3 0.018 3.990 3.960 0.020 0.000 0.219 165 G C 1.730 176.596 174.900 -0.056 0.000 1.135 165 G CA 1.936 47.011 45.100 -0.042 0.000 0.767 165 G HN 0.538 nan 8.290 nan 0.000 0.550 166 V N 0.627 120.504 119.914 -0.061 0.000 2.343 166 V HA -0.148 3.984 4.120 0.020 0.000 0.247 166 V C 2.645 178.706 176.094 -0.054 0.000 1.051 166 V CA 1.699 63.966 62.300 -0.056 0.000 1.036 166 V CB -0.455 31.344 31.823 -0.041 0.000 0.654 166 V HN 0.377 nan 8.190 nan 0.000 0.451 167 L N 0.316 121.501 121.223 -0.064 0.000 2.005 167 L HA -0.117 4.235 4.340 0.020 0.000 0.207 167 L C 2.160 179.027 176.870 -0.006 0.000 1.072 167 L CA 2.086 56.900 54.840 -0.043 0.000 0.744 167 L CB -0.975 41.048 42.059 -0.059 0.000 0.895 167 L HN 0.278 nan 8.230 nan 0.000 0.433 168 D N -0.778 119.642 120.400 0.032 0.000 2.117 168 D HA -0.181 4.470 4.640 0.020 0.000 0.197 168 D C 2.148 178.453 176.300 0.008 0.000 0.987 168 D CA 2.035 56.069 54.000 0.058 0.000 0.829 168 D CB -0.346 40.513 40.800 0.098 0.000 0.961 168 D HN 0.587 nan 8.370 nan 0.000 0.460 169 T N -0.814 113.729 114.554 -0.018 0.000 2.915 169 T HA -0.133 4.229 4.350 0.020 0.000 0.269 169 T C 2.074 176.748 174.700 -0.044 0.000 1.071 169 T CA 1.698 63.777 62.100 -0.036 0.000 1.132 169 T CB -0.346 68.479 68.868 -0.073 0.000 0.878 169 T HN 0.111 nan 8.240 nan 0.000 0.479 170 S N 1.546 117.214 115.700 -0.053 0.000 2.399 170 S HA -0.095 4.387 4.470 0.020 0.000 0.231 170 S C 2.190 176.724 174.600 -0.111 0.000 1.022 170 S CA 0.665 58.826 58.200 -0.065 0.000 0.983 170 S CB -0.421 62.734 63.200 -0.075 0.000 0.803 170 S HN 0.523 nan 8.310 nan 0.000 0.480 171 R N 0.533 120.941 120.500 -0.153 0.000 2.062 171 R HA 0.230 4.582 4.340 0.020 0.000 0.229 171 R C 2.374 178.447 176.300 -0.378 0.000 1.128 171 R CA 1.143 57.028 56.100 -0.358 0.000 0.960 171 R CB -0.886 29.294 30.300 -0.200 0.000 0.855 171 R HN 0.399 nan 8.270 nan 0.000 0.432 172 L N 1.504 122.687 121.223 -0.066 0.000 1.989 172 L HA -0.186 4.166 4.340 0.020 0.000 0.211 172 L C 1.499 178.397 176.870 0.048 0.000 1.071 172 L CA 1.935 56.825 54.840 0.084 0.000 0.749 172 L CB -0.404 41.720 42.059 0.108 0.000 0.890 172 L HN 0.019 nan 8.230 nan 0.000 0.431 173 K N -1.642 118.760 120.400 0.004 0.000 2.044 173 K HA -0.269 4.063 4.320 0.020 0.000 0.210 173 K C 2.174 178.764 176.600 -0.016 0.000 1.049 173 K CA 2.131 58.418 56.287 -0.000 0.000 0.927 173 K CB -0.666 31.831 32.500 -0.004 0.000 0.713 173 K HN 0.361 nan 8.250 nan 0.000 0.443 174 Y N 0.538 120.742 120.300 -0.161 0.000 2.181 174 Y HA -0.273 4.288 4.550 0.018 0.000 0.288 174 Y C 1.861 177.728 175.900 -0.055 0.000 1.146 174 Y CA 1.481 59.486 58.100 -0.158 0.000 1.164 174 Y CB -0.336 37.965 38.460 -0.264 0.000 0.982 174 Y HN 0.101 nan 8.280 nan 0.000 0.515 175 Y N -0.811 119.500 120.300 0.017 0.000 2.200 175 Y HA -0.246 4.317 4.550 0.022 0.000 0.290 175 Y C 2.472 178.305 175.900 -0.112 0.000 1.137 175 Y CA 1.022 59.097 58.100 -0.041 0.000 1.163 175 Y CB -0.245 38.247 38.460 0.054 0.000 0.988 175 Y HN 0.077 nan 8.280 nan 0.000 0.518 176 I N -0.201 120.407 120.570 0.063 0.000 2.226 176 I HA -0.316 3.866 4.170 0.020 0.000 0.245 176 I C 2.619 178.676 176.117 -0.099 0.000 1.100 176 I CA 1.593 62.885 61.300 -0.013 0.000 1.374 176 I CB -0.475 37.523 38.000 -0.003 0.000 1.057 176 I HN 0.246 nan 8.210 nan 0.000 0.413 177 S N 0.309 115.917 115.700 -0.154 0.000 2.399 177 S HA -0.208 4.274 4.470 0.020 0.000 0.231 177 S C 1.952 176.425 174.600 -0.212 0.000 1.022 177 S CA 0.821 58.907 58.200 -0.190 0.000 0.983 177 S CB -0.282 62.796 63.200 -0.204 0.000 0.803 177 S HN 0.384 nan 8.310 nan 0.000 0.480 178 Q N 1.395 121.024 119.800 -0.286 0.000 2.172 178 Q HA 0.072 4.424 4.340 0.020 0.000 0.200 178 Q C 2.128 178.064 176.000 -0.107 0.000 0.964 178 Q CA 1.575 57.245 55.803 -0.222 0.000 0.855 178 Q CB -0.514 28.067 28.738 -0.261 0.000 0.918 178 Q HN 0.678 nan 8.270 nan 0.000 0.444 179 K N 0.964 121.315 120.400 -0.083 0.000 2.057 179 K HA -0.034 4.298 4.320 0.020 0.000 0.206 179 K C 1.758 178.334 176.600 -0.040 0.000 1.050 179 K CA 1.055 57.312 56.287 -0.049 0.000 0.935 179 K CB -0.248 32.228 32.500 -0.040 0.000 0.715 179 K HN 0.169 nan 8.250 nan 0.000 0.439 180 L N 0.514 121.701 121.223 -0.061 0.000 2.558 180 L HA 0.104 4.456 4.340 0.020 0.000 0.225 180 L C -0.162 176.695 176.870 -0.023 0.000 1.128 180 L CA -0.033 54.783 54.840 -0.040 0.000 0.868 180 L CB -0.363 41.626 42.059 -0.116 0.000 1.006 180 L HN 0.291 nan 8.230 nan 0.000 0.454 181 N N 0.721 119.395 118.700 -0.044 0.000 2.738 181 N HA -0.135 4.617 4.740 0.020 0.000 0.249 181 N C -0.469 175.026 175.510 -0.024 0.000 1.047 181 N CA 1.016 54.047 53.050 -0.031 0.000 0.707 181 N CB -1.366 37.118 38.487 -0.005 0.000 0.937 181 N HN 0.311 nan 8.380 nan 0.000 0.545 182 V N -3.970 115.915 119.914 -0.049 0.000 3.074 182 V HA 0.556 4.688 4.120 0.020 0.000 0.314 182 V C 1.095 177.163 176.094 -0.044 0.000 1.117 182 V CA -1.267 61.011 62.300 -0.036 0.000 1.014 182 V CB 2.124 33.921 31.823 -0.044 0.000 1.057 182 V HN 0.279 nan 8.190 nan 0.000 0.438 183 C N 4.409 123.698 119.300 -0.019 0.000 2.538 183 C HA 0.227 4.699 4.460 0.020 0.000 0.408 183 C C -0.397 174.584 174.990 -0.014 0.000 1.421 183 C CA 0.134 59.148 59.018 -0.006 0.000 1.642 183 C CB 0.185 27.930 27.740 0.007 0.000 2.553 183 C HN 0.925 nan 8.230 nan 0.000 0.604 184 P HA -0.139 nan 4.420 nan 0.000 0.216 184 P C 1.660 178.971 177.300 0.017 0.000 1.153 184 P CA 1.377 64.488 63.100 0.018 0.000 0.858 184 P CB -0.017 31.775 31.700 0.153 0.000 0.789 185 R N -0.174 120.340 120.500 0.023 0.000 2.189 185 R HA -0.091 4.261 4.340 0.020 0.000 0.223 185 R C 1.286 177.589 176.300 0.004 0.000 1.092 185 R CA 1.294 57.403 56.100 0.014 0.000 0.989 185 R CB -1.038 29.272 30.300 0.017 0.000 0.876 185 R HN 0.070 nan 8.270 nan 0.000 0.457 186 D N -0.598 119.801 120.400 -0.003 0.000 2.363 186 D HA -0.008 4.644 4.640 0.020 0.000 0.226 186 D C -0.358 175.928 176.300 -0.023 0.000 1.020 186 D CA 0.432 54.428 54.000 -0.007 0.000 0.892 186 D CB 0.290 41.086 40.800 -0.006 0.000 0.900 186 D HN -0.008 nan 8.370 nan 0.000 0.531 187 V N 1.714 121.609 119.914 -0.033 0.000 2.432 187 V HA 0.213 4.345 4.120 0.020 0.000 0.275 187 V C 0.325 176.415 176.094 -0.008 0.000 1.043 187 V CA -0.692 61.584 62.300 -0.040 0.000 0.925 187 V CB 1.494 33.283 31.823 -0.055 0.000 0.985 187 V HN -0.022 nan 8.190 nan 0.000 0.466 188 N N 2.836 121.545 118.700 0.014 0.000 2.314 188 N HA 0.857 5.609 4.740 0.020 0.000 0.304 188 N C -0.783 174.767 175.510 0.067 0.000 1.073 188 N CA -0.115 52.953 53.050 0.030 0.000 0.822 188 N CB 2.253 40.775 38.487 0.059 0.000 1.280 188 N HN 0.886 nan 8.380 nan 0.000 0.489 189 A N 1.789 124.622 122.820 0.021 0.000 2.612 189 A HA 0.532 4.864 4.320 0.020 0.000 0.293 189 A C -1.795 175.741 177.584 -0.079 0.000 1.075 189 A CA -0.607 51.478 52.037 0.080 0.000 0.680 189 A CB 1.235 20.269 19.000 0.057 0.000 1.279 189 A HN 0.753 nan 8.150 nan 0.000 0.411 190 H N 0.341 119.428 119.070 0.028 0.000 2.589 190 H HA 0.585 5.154 4.556 0.021 0.000 0.351 190 H C -1.347 173.954 175.328 -0.046 0.000 1.074 190 H CA -0.272 55.761 56.048 -0.026 0.000 1.203 190 H CB 1.718 31.418 29.762 -0.103 0.000 1.558 190 H HN 0.496 nan 8.280 nan 0.000 0.522 191 I N 4.020 124.602 120.570 0.019 0.000 2.478 191 I HA 0.242 4.424 4.170 0.020 0.000 0.287 191 I C 0.029 176.140 176.117 -0.011 0.000 1.042 191 I CA -0.944 60.349 61.300 -0.012 0.000 1.067 191 I CB 1.960 39.947 38.000 -0.021 0.000 1.233 191 I HN 0.270 nan 8.210 nan 0.000 0.431 192 V N 2.151 122.046 119.914 -0.031 0.000 3.155 192 V HA 1.033 5.165 4.120 0.020 0.000 0.313 192 V C 0.496 176.454 176.094 -0.226 0.000 1.162 192 V CA 0.410 62.679 62.300 -0.052 0.000 1.048 192 V CB 1.279 33.126 31.823 0.040 0.000 1.092 192 V HN 0.983 nan 8.190 nan 0.000 0.447 193 G N 0.389 108.926 108.800 -0.440 0.000 4.677 193 G HA2 0.248 4.220 3.960 0.020 0.000 0.215 193 G HA3 0.248 4.220 3.960 0.020 0.000 0.215 193 G C 0.364 174.953 174.900 -0.518 0.000 1.506 193 G CA 0.382 44.891 45.100 -0.986 0.000 1.016 193 G HN 2.555 nan 8.290 nan 0.000 0.653 194 A N -0.889 121.752 122.820 -0.298 0.000 2.572 194 A HA 0.694 5.025 4.320 0.020 0.000 0.295 194 A C -0.611 176.955 177.584 -0.030 0.000 1.072 194 A CA 0.492 52.442 52.037 -0.145 0.000 0.691 194 A CB 1.210 20.117 19.000 -0.155 0.000 1.291 194 A HN 1.590 nan 8.150 nan 0.000 0.404 195 H N 0.175 119.191 119.070 -0.090 0.000 2.679 195 H HA 0.536 5.104 4.556 0.021 0.000 0.369 195 H C 0.933 176.223 175.328 -0.064 0.000 1.178 195 H CA 1.541 57.551 56.048 -0.064 0.000 1.419 195 H CB 0.830 30.565 29.762 -0.045 0.000 1.458 195 H HN 2.096 nan 8.280 nan 0.000 0.605 196 G N 2.702 111.264 108.800 -0.397 0.000 2.526 196 G HA2 -0.260 3.712 3.960 0.020 0.000 0.250 196 G HA3 -0.260 3.712 3.960 0.020 0.000 0.250 196 G C 0.511 175.303 174.900 -0.179 0.000 1.289 196 G CA -0.030 44.880 45.100 -0.317 0.000 0.947 196 G HN 0.639 nan 8.290 nan 0.000 0.517 197 N N 0.192 118.815 118.700 -0.129 0.000 2.453 197 N HA -0.023 4.729 4.740 0.020 0.000 0.183 197 N C 1.716 177.183 175.510 -0.072 0.000 1.041 197 N CA 1.053 54.052 53.050 -0.085 0.000 0.900 197 N CB -0.029 38.420 38.487 -0.063 0.000 0.961 197 N HN 0.395 nan 8.380 nan 0.000 0.443 198 K N 0.913 121.261 120.400 -0.086 0.000 2.437 198 K HA 0.129 4.461 4.320 0.020 0.000 0.198 198 K C 0.645 177.180 176.600 -0.109 0.000 1.024 198 K CA -0.191 56.042 56.287 -0.089 0.000 1.148 198 K CB -0.514 31.928 32.500 -0.097 0.000 0.860 198 K HN 0.448 nan 8.250 nan 0.000 0.515 199 M N -0.539 119.001 119.600 -0.099 0.000 2.245 199 M HA 0.027 4.519 4.480 0.020 0.000 0.335 199 M C -0.134 176.110 176.300 -0.093 0.000 1.155 199 M CA 0.444 55.687 55.300 -0.096 0.000 1.055 199 M CB 0.220 32.786 32.600 -0.057 0.000 1.670 199 M HN -0.327 nan 8.290 nan 0.000 0.447 200 V N 5.175 125.027 119.914 -0.105 0.000 2.311 200 V HA 0.323 4.455 4.120 0.020 0.000 0.275 200 V C -0.273 175.774 176.094 -0.079 0.000 1.022 200 V CA -0.604 61.646 62.300 -0.082 0.000 0.830 200 V CB 0.763 32.545 31.823 -0.067 0.000 1.012 200 V HN 0.701 nan 8.190 nan 0.000 0.452 201 L N 6.379 127.528 121.223 -0.123 0.000 2.265 201 L HA 0.434 4.786 4.340 0.020 0.000 0.288 201 L C -0.049 176.693 176.870 -0.214 0.000 1.058 201 L CA 0.289 55.003 54.840 -0.210 0.000 0.809 201 L CB 1.119 42.944 42.059 -0.389 0.000 1.179 201 L HN 0.484 nan 8.230 nan 0.000 0.429 202 L N 4.780 125.946 121.223 -0.095 0.000 2.314 202 L HA 0.291 4.643 4.340 0.020 0.000 0.275 202 L C 1.510 178.414 176.870 0.057 0.000 1.068 202 L CA -0.336 54.528 54.840 0.039 0.000 0.894 202 L CB 0.604 42.769 42.059 0.178 0.000 1.275 202 L HN 0.677 nan 8.230 nan 0.000 0.432 203 K N 2.430 122.813 120.400 -0.028 0.000 2.113 203 K HA -0.217 4.115 4.320 0.020 0.000 0.208 203 K C 2.003 178.677 176.600 0.123 0.000 1.047 203 K CA 1.571 57.911 56.287 0.089 0.000 0.928 203 K CB 0.111 32.728 32.500 0.196 0.000 0.716 203 K HN 0.468 nan 8.250 nan 0.000 0.446 204 R N -0.660 119.894 120.500 0.090 0.000 2.189 204 R HA -0.123 4.229 4.340 0.020 0.000 0.223 204 R C 0.573 176.785 176.300 -0.147 0.000 1.092 204 R CA 1.227 57.304 56.100 -0.039 0.000 0.989 204 R CB 0.018 30.246 30.300 -0.120 0.000 0.876 204 R HN 0.278 nan 8.270 nan 0.000 0.457 205 Y N -0.134 120.191 120.300 0.042 0.000 2.708 205 Y HA 0.309 4.871 4.550 0.019 0.000 0.287 205 Y C -0.244 175.730 175.900 0.123 0.000 1.145 205 Y CA -0.440 57.690 58.100 0.050 0.000 1.249 205 Y CB 0.461 38.913 38.460 -0.013 0.000 1.152 205 Y HN -0.079 nan 8.280 nan 0.000 0.532 206 I N 1.085 121.772 120.570 0.196 0.000 2.353 206 I HA 0.338 4.520 4.170 0.020 0.000 0.293 206 I C 0.162 176.347 176.117 0.112 0.000 0.992 206 I CA -0.468 60.929 61.300 0.161 0.000 1.268 206 I CB 1.441 39.532 38.000 0.151 0.000 1.387 206 I HN 0.065 nan 8.210 nan 0.000 0.478 207 T N 1.771 116.380 114.554 0.091 0.000 2.906 207 T HA 0.608 4.970 4.350 0.020 0.000 0.295 207 T C 0.031 174.723 174.700 -0.013 0.000 1.075 207 T CA -0.624 61.512 62.100 0.061 0.000 1.005 207 T CB 2.364 71.284 68.868 0.087 0.000 1.136 207 T HN 0.222 nan 8.240 nan 0.000 0.498 208 V N -0.023 119.857 119.914 -0.056 0.000 3.368 208 V HA 0.244 4.376 4.120 0.020 0.000 0.255 208 V C -1.501 174.588 176.094 -0.008 0.000 1.466 208 V CA -0.371 61.828 62.300 -0.168 0.000 1.095 208 V CB -0.677 30.755 31.823 -0.652 0.000 0.899 208 V HN 0.664 nan 8.190 nan 0.000 0.440 209 P HA -0.028 nan 4.420 nan 0.000 0.327 209 P C 0.875 178.303 177.300 0.213 0.000 1.414 209 P CA 0.492 63.668 63.100 0.127 0.000 0.823 209 P CB 0.053 31.797 31.700 0.073 0.000 1.899 210 Q N -1.013 118.880 119.800 0.155 0.000 1.953 210 Q HA -0.372 3.980 4.340 0.020 0.000 0.150 210 Q C 1.540 177.604 176.000 0.106 0.000 1.568 210 Q CA 2.706 58.576 55.803 0.112 0.000 1.370 210 Q CB -1.886 26.891 28.738 0.066 0.000 1.438 210 Q HN 0.581 nan 8.270 nan 0.000 0.795 211 E N -1.438 118.831 120.200 0.116 0.000 2.110 211 E HA -0.150 4.212 4.350 0.020 0.000 0.193 211 E C 1.534 178.090 176.600 -0.073 0.000 0.988 211 E CA 1.348 57.745 56.400 -0.004 0.000 0.804 211 E CB -0.255 29.404 29.700 -0.068 0.000 0.745 211 E HN 0.523 nan 8.360 nan 0.000 0.458 212 F N 0.541 120.498 119.950 0.012 0.000 2.325 212 F HA -0.045 4.495 4.527 0.021 0.000 0.299 212 F C 2.111 177.914 175.800 0.005 0.000 1.090 212 F CA 0.640 58.645 58.000 0.009 0.000 1.392 212 F CB -0.186 38.822 39.000 0.012 0.000 1.053 212 F HN -0.030 nan 8.300 nan 0.000 0.521 213 I N -0.192 120.481 120.570 0.171 0.000 2.233 213 I HA -0.266 3.916 4.170 0.020 0.000 0.243 213 I C 2.002 178.146 176.117 0.045 0.000 1.093 213 I CA 0.895 62.250 61.300 0.091 0.000 1.380 213 I CB -0.545 37.502 38.000 0.078 0.000 1.067 213 I HN 0.053 nan 8.210 nan 0.000 0.413 214 N N 1.300 120.016 118.700 0.028 0.000 2.094 214 N HA -0.185 4.567 4.740 0.020 0.000 0.191 214 N C 1.370 176.870 175.510 -0.016 0.000 1.023 214 N CA 1.306 54.355 53.050 -0.001 0.000 0.857 214 N CB -0.618 37.860 38.487 -0.015 0.000 1.013 214 N HN 0.338 nan 8.380 nan 0.000 0.426 215 N N 1.188 119.867 118.700 -0.034 0.000 2.461 215 N HA 0.022 4.774 4.740 0.020 0.000 0.188 215 N C -0.221 175.281 175.510 -0.013 0.000 1.134 215 N CA 0.220 53.243 53.050 -0.045 0.000 0.878 215 N CB 0.254 38.678 38.487 -0.105 0.000 0.972 215 N HN 0.298 nan 8.380 nan 0.000 0.456 219 I N 0.761 121.380 120.570 0.083 0.000 2.722 219 I HA 0.417 4.599 4.170 0.020 0.000 0.292 219 I C -0.556 175.577 176.117 0.026 0.000 1.267 219 I CA -0.187 61.138 61.300 0.040 0.000 1.036 219 I CB 2.192 40.211 38.000 0.032 0.000 1.281 219 I HN 0.105 nan 8.210 nan 0.000 0.423 220 S N 4.083 119.779 115.700 -0.007 0.000 2.687 220 S HA 0.384 4.866 4.470 0.020 0.000 0.283 220 S C 0.496 175.071 174.600 -0.042 0.000 1.170 220 S CA -0.617 57.574 58.200 -0.015 0.000 1.008 220 S CB 1.677 64.864 63.200 -0.022 0.000 1.026 220 S HN 0.676 nan 8.310 nan 0.000 0.541 221 D N 1.176 121.557 120.400 -0.032 0.000 2.144 221 D HA -0.084 4.568 4.640 0.020 0.000 0.199 221 D C 2.151 178.392 176.300 -0.097 0.000 0.984 221 D CA 1.687 55.656 54.000 -0.051 0.000 0.834 221 D CB -0.546 40.247 40.800 -0.012 0.000 0.955 221 D HN 0.711 nan 8.370 nan 0.000 0.465 222 A N 1.201 123.977 122.820 -0.072 0.000 1.933 222 A HA -0.136 4.196 4.320 0.020 0.000 0.218 222 A C 1.358 178.871 177.584 -0.119 0.000 1.175 222 A CA 0.856 52.844 52.037 -0.081 0.000 0.628 222 A CB -0.283 18.687 19.000 -0.051 0.000 0.814 222 A HN 0.188 nan 8.150 nan 0.000 0.444 226 E N 0.732 120.562 120.200 -0.616 0.000 2.085 226 E HA -0.219 4.143 4.350 0.020 0.000 0.194 226 E C 1.761 178.239 176.600 -0.202 0.000 0.994 226 E CA 1.757 57.944 56.400 -0.354 0.000 0.801 226 E CB 0.054 29.678 29.700 -0.126 0.000 0.743 226 E HN 0.602 nan 8.360 nan 0.000 0.453 227 A N 0.917 123.626 122.820 -0.185 0.000 1.898 227 A HA -0.134 4.198 4.320 0.020 0.000 0.216 227 A C 2.158 179.681 177.584 -0.101 0.000 1.181 227 A CA 1.196 53.164 52.037 -0.114 0.000 0.620 227 A CB -0.512 18.424 19.000 -0.107 0.000 0.819 227 A HN 0.336 nan 8.150 nan 0.000 0.442 228 I N -1.215 119.267 120.570 -0.146 0.000 2.315 228 I HA -0.204 3.978 4.170 0.020 0.000 0.248 228 I C 2.075 178.307 176.117 0.191 0.000 1.117 228 I CA 0.934 62.221 61.300 -0.023 0.000 1.404 228 I CB -0.338 37.659 38.000 -0.005 0.000 1.071 228 I HN 0.254 nan 8.210 nan 0.000 0.419 229 F N 1.111 121.093 119.950 0.054 0.000 2.134 229 F HA -0.212 4.327 4.527 0.019 0.000 0.299 229 F C 2.319 178.146 175.800 0.046 0.000 1.097 229 F CA 1.009 59.045 58.000 0.060 0.000 1.264 229 F CB -1.284 37.744 39.000 0.047 0.000 1.001 229 F HN 0.138 nan 8.300 nan 0.000 0.479 230 D N -0.382 120.137 120.400 0.199 0.000 2.149 230 D HA -0.115 4.537 4.640 0.020 0.000 0.201 230 D C 2.397 178.742 176.300 0.076 0.000 0.972 230 D CA 0.737 54.800 54.000 0.106 0.000 0.835 230 D CB -0.386 40.445 40.800 0.052 0.000 0.966 230 D HN 0.186 nan 8.370 nan 0.000 0.476 231 R N 0.337 120.868 120.500 0.052 0.000 2.096 231 R HA -0.094 4.258 4.340 0.020 0.000 0.235 231 R C 1.909 178.299 176.300 0.151 0.000 1.127 231 R CA 1.405 57.511 56.100 0.010 0.000 0.968 231 R CB -0.113 30.076 30.300 -0.185 0.000 0.861 231 R HN 0.056 nan 8.270 nan 0.000 0.440 232 T N 0.290 114.994 114.554 0.250 0.000 2.708 232 T HA -0.113 4.249 4.350 0.020 0.000 0.266 232 T C 1.809 176.598 174.700 0.149 0.000 1.037 232 T CA 1.565 63.830 62.100 0.275 0.000 1.146 232 T CB -0.169 68.858 68.868 0.264 0.000 0.865 232 T HN 0.038 nan 8.240 nan 0.000 0.435 233 V N 1.995 121.973 119.914 0.106 0.000 2.407 233 V HA -0.145 3.987 4.120 0.020 0.000 0.248 233 V C 1.617 177.728 176.094 0.027 0.000 1.055 233 V CA 1.661 63.987 62.300 0.044 0.000 1.049 233 V CB -0.684 31.159 31.823 0.033 0.000 0.662 233 V HN 0.532 nan 8.190 nan 0.000 0.455 234 N N -1.009 117.718 118.700 0.045 0.000 2.314 234 N HA 0.008 4.760 4.740 0.020 0.000 0.200 234 N C 1.389 176.922 175.510 0.039 0.000 1.135 234 N CA 0.250 53.316 53.050 0.026 0.000 0.835 234 N CB 0.308 38.805 38.487 0.016 0.000 0.989 234 N HN 0.308 nan 8.380 nan 0.000 0.478 235 T N 0.289 114.887 114.554 0.073 0.000 2.708 235 T HA -0.141 4.221 4.350 0.020 0.000 0.266 235 T C 2.157 176.890 174.700 0.055 0.000 1.037 235 T CA 1.327 63.487 62.100 0.099 0.000 1.146 235 T CB -0.185 68.781 68.868 0.163 0.000 0.865 235 T HN 0.373 nan 8.240 nan 0.000 0.435 236 A N 1.280 124.121 122.820 0.035 0.000 1.908 236 A HA -0.070 4.262 4.320 0.020 0.000 0.218 236 A C 2.228 179.822 177.584 0.017 0.000 1.181 236 A CA 1.476 53.526 52.037 0.023 0.000 0.627 236 A CB -0.821 18.187 19.000 0.013 0.000 0.818 236 A HN 0.430 nan 8.150 nan 0.000 0.445 237 L N 0.054 121.282 121.223 0.009 0.000 2.056 237 L HA -0.122 4.230 4.340 0.020 0.000 0.207 237 L C 2.252 179.123 176.870 0.002 0.000 1.078 237 L CA 2.663 57.507 54.840 0.005 0.000 0.749 237 L CB -0.660 41.399 42.059 -0.001 0.000 0.901 237 L HN 0.617 nan 8.230 nan 0.000 0.433 238 E N -0.251 119.951 120.200 0.004 0.000 2.058 238 E HA -0.255 4.107 4.350 0.020 0.000 0.194 238 E C 2.222 178.815 176.600 -0.013 0.000 0.997 238 E CA 1.989 58.385 56.400 -0.007 0.000 0.801 238 E CB -0.262 29.439 29.700 0.002 0.000 0.746 238 E HN 0.638 nan 8.360 nan 0.000 0.450 239 I N 0.455 121.026 120.570 0.002 0.000 2.179 239 I HA -0.260 3.922 4.170 0.020 0.000 0.242 239 I C 2.417 178.534 176.117 0.001 0.000 1.088 239 I CA 0.747 62.044 61.300 -0.005 0.000 1.357 239 I CB -0.175 37.821 38.000 -0.007 0.000 1.051 239 I HN 0.078 nan 8.210 nan 0.000 0.409 240 V N 1.096 121.019 119.914 0.016 0.000 2.407 240 V HA -0.253 3.879 4.120 0.020 0.000 0.248 240 V C 2.009 178.122 176.094 0.033 0.000 1.055 240 V CA 1.822 64.146 62.300 0.040 0.000 1.049 240 V CB -0.818 31.031 31.823 0.043 0.000 0.662 240 V HN 0.449 nan 8.190 nan 0.000 0.455 241 N N 0.017 118.707 118.700 -0.016 0.000 2.453 241 N HA -0.013 4.739 4.740 0.020 0.000 0.183 241 N C 1.331 176.700 175.510 -0.235 0.000 1.041 241 N CA 0.877 53.881 53.050 -0.076 0.000 0.900 241 N CB -0.235 38.215 38.487 -0.061 0.000 0.961 241 N HN 0.415 nan 8.380 nan 0.000 0.443 242 L N -0.306 120.813 121.223 -0.173 0.000 2.627 242 L HA 0.124 4.476 4.340 0.020 0.000 0.232 242 L C -0.378 176.410 176.870 -0.137 0.000 1.150 242 L CA 0.124 54.837 54.840 -0.212 0.000 0.917 242 L CB -0.658 41.347 42.059 -0.091 0.000 1.104 242 L HN 0.311 nan 8.230 nan 0.000 0.445 243 H N -1.636 117.439 119.070 0.008 0.000 2.839 243 H HA -0.151 4.417 4.556 0.020 0.000 0.298 243 H C 0.347 175.685 175.328 0.017 0.000 1.224 243 H CA -0.018 56.038 56.048 0.013 0.000 1.144 243 H CB -1.116 28.653 29.762 0.012 0.000 1.372 243 H HN 0.552 nan 8.280 nan 0.000 0.408 244 A N 0.338 123.222 122.820 0.106 0.000 2.437 244 A HA 0.822 5.154 4.320 0.020 0.000 0.288 244 A C -0.281 177.342 177.584 0.064 0.000 1.201 244 A CA 0.005 52.080 52.037 0.064 0.000 0.795 244 A CB 2.275 21.278 19.000 0.005 0.000 1.359 244 A HN 0.283 nan 8.150 nan 0.000 0.435 245 S N 0.490 116.226 115.700 0.060 0.000 2.557 245 S HA 0.706 5.188 4.470 0.020 0.000 0.291 245 S C -3.064 171.532 174.600 -0.007 0.000 1.116 245 S CA -1.296 56.976 58.200 0.119 0.000 0.992 245 S CB 1.706 65.081 63.200 0.292 0.000 1.028 245 S HN 0.471 nan 8.310 nan 0.000 0.484 246 P HA 0.279 nan 4.420 nan 0.000 0.251 246 P C -0.603 176.706 177.300 0.014 0.000 1.718 246 P CA -0.343 62.715 63.100 -0.069 0.000 1.119 246 P CB -0.669 31.025 31.700 -0.010 0.000 1.762 247 Y N 0.087 120.387 120.300 0.001 0.000 2.423 247 Y HA 0.231 4.792 4.550 0.018 0.000 0.257 247 Y C 1.408 177.301 175.900 -0.012 0.000 1.087 247 Y CA -0.309 57.789 58.100 -0.004 0.000 1.258 247 Y CB -0.525 37.932 38.460 -0.005 0.000 1.237 247 Y HN -0.120 nan 8.280 nan 0.000 0.517 248 V N 1.259 121.093 119.914 -0.133 0.000 2.346 248 V HA -0.131 4.001 4.120 0.020 0.000 0.244 248 V C 2.713 178.785 176.094 -0.037 0.000 1.037 248 V CA 2.006 64.276 62.300 -0.050 0.000 1.029 248 V CB -0.928 30.811 31.823 -0.139 0.000 0.663 248 V HN 0.546 nan 8.190 nan 0.000 0.454 249 A N 0.516 123.292 122.820 -0.073 0.000 1.898 249 A HA -0.041 4.291 4.320 0.020 0.000 0.216 249 A C 0.506 178.074 177.584 -0.027 0.000 1.181 249 A CA 1.635 53.635 52.037 -0.062 0.000 0.620 249 A CB -1.816 17.131 19.000 -0.089 0.000 0.819 249 A HN 0.522 nan 8.150 nan 0.000 0.442 250 P HA -0.212 nan 4.420 nan 0.000 0.214 250 P C 1.814 179.120 177.300 0.011 0.000 1.163 250 P CA 2.245 65.349 63.100 0.007 0.000 0.889 250 P CB -0.180 31.544 31.700 0.040 0.000 0.790 251 A N -0.002 122.839 122.820 0.035 0.000 1.873 251 A HA -0.203 4.129 4.320 0.020 0.000 0.218 251 A C 2.390 179.985 177.584 0.018 0.000 1.193 251 A CA 2.653 54.711 52.037 0.035 0.000 0.629 251 A CB -1.714 17.322 19.000 0.061 0.000 0.826 251 A HN 0.212 nan 8.150 nan 0.000 0.447 252 A N -0.336 122.488 122.820 0.007 0.000 1.908 252 A HA 0.130 4.462 4.320 0.020 0.000 0.218 252 A C 2.521 180.103 177.584 -0.004 0.000 1.181 252 A CA 2.276 54.312 52.037 -0.001 0.000 0.627 252 A CB -1.064 17.925 19.000 -0.017 0.000 0.818 252 A HN 1.148 nan 8.150 nan 0.000 0.445 253 A N -0.071 122.741 122.820 -0.013 0.000 1.908 253 A HA -0.111 4.221 4.320 0.020 0.000 0.218 253 A C 2.113 179.695 177.584 -0.003 0.000 1.181 253 A CA 1.636 53.663 52.037 -0.017 0.000 0.627 253 A CB -0.626 18.352 19.000 -0.037 0.000 0.818 253 A HN 0.503 nan 8.150 nan 0.000 0.445 254 I N -0.114 120.456 120.570 0.001 0.000 2.226 254 I HA -0.214 3.968 4.170 0.020 0.000 0.245 254 I C 2.067 178.206 176.117 0.036 0.000 1.100 254 I CA 0.787 62.095 61.300 0.014 0.000 1.374 254 I CB -0.231 37.774 38.000 0.009 0.000 1.057 254 I HN 0.226 nan 8.210 nan 0.000 0.413 255 I N 0.635 121.223 120.570 0.031 0.000 2.315 255 I HA -0.261 3.921 4.170 0.020 0.000 0.248 255 I C 2.511 178.653 176.117 0.041 0.000 1.117 255 I CA 1.456 62.780 61.300 0.040 0.000 1.404 255 I CB -1.274 36.745 38.000 0.031 0.000 1.071 255 I HN 0.388 nan 8.210 nan 0.000 0.419 256 E N 0.738 120.956 120.200 0.029 0.000 2.085 256 E HA -0.245 4.117 4.350 0.020 0.000 0.194 256 E C 2.336 178.963 176.600 0.044 0.000 0.994 256 E CA 1.446 57.863 56.400 0.028 0.000 0.801 256 E CB 0.019 29.727 29.700 0.013 0.000 0.743 256 E HN 0.385 nan 8.360 nan 0.000 0.453 257 M N 0.193 119.829 119.600 0.059 0.000 2.067 257 M HA -0.138 4.354 4.480 0.020 0.000 0.260 257 M C 2.499 178.879 176.300 0.133 0.000 1.069 257 M CA 1.699 57.057 55.300 0.097 0.000 1.117 257 M CB -0.255 32.409 32.600 0.107 0.000 1.334 257 M HN 0.206 nan 8.290 nan 0.000 0.407 258 A N -0.026 122.878 122.820 0.140 0.000 1.908 258 A HA -0.251 4.081 4.320 0.020 0.000 0.218 258 A C 2.031 179.700 177.584 0.141 0.000 1.181 258 A CA 2.174 54.315 52.037 0.173 0.000 0.627 258 A CB -0.923 18.162 19.000 0.142 0.000 0.818 258 A HN 0.616 nan 8.150 nan 0.000 0.445 259 E N -0.604 119.647 120.200 0.084 0.000 2.106 259 E HA -0.152 4.210 4.350 0.020 0.000 0.192 259 E C 2.162 178.777 176.600 0.025 0.000 0.984 259 E CA 1.134 57.564 56.400 0.049 0.000 0.806 259 E CB -0.180 29.540 29.700 0.033 0.000 0.750 259 E HN 0.533 nan 8.360 nan 0.000 0.458 260 S N -0.709 115.010 115.700 0.032 0.000 2.370 260 S HA -0.214 4.268 4.470 0.020 0.000 0.226 260 S C 1.762 176.344 174.600 -0.030 0.000 1.033 260 S CA 1.356 59.558 58.200 0.005 0.000 1.011 260 S CB -0.469 62.743 63.200 0.019 0.000 0.852 260 S HN 0.542 nan 8.310 nan 0.000 0.457 261 Y N 1.840 122.037 120.300 -0.170 0.000 2.089 261 Y HA -0.038 4.523 4.550 0.019 0.000 0.282 261 Y C 1.953 177.735 175.900 -0.195 0.000 1.139 261 Y CA 1.788 59.701 58.100 -0.312 0.000 1.123 261 Y CB -0.658 37.439 38.460 -0.605 0.000 0.980 261 Y HN 0.223 nan 8.280 nan 0.000 0.493 262 L N 0.209 121.335 121.223 -0.162 0.000 2.079 262 L HA -0.235 4.117 4.340 0.020 0.000 0.210 262 L C 1.984 178.735 176.870 -0.199 0.000 1.081 262 L CA 1.803 56.525 54.840 -0.198 0.000 0.752 262 L CB -0.435 41.624 42.059 -0.001 0.000 0.896 262 L HN 0.189 nan 8.230 nan 0.000 0.433 263 K N -0.792 119.528 120.400 -0.133 0.000 2.374 263 K HA 0.005 4.337 4.320 0.020 0.000 0.196 263 K C -0.058 176.473 176.600 -0.116 0.000 1.023 263 K CA 0.025 56.250 56.287 -0.102 0.000 1.103 263 K CB 0.218 32.686 32.500 -0.054 0.000 0.848 263 K HN 0.026 nan 8.250 nan 0.000 0.528 264 D N 1.121 121.420 120.400 -0.168 0.000 2.689 264 D HA -0.187 4.465 4.640 0.020 0.000 0.237 264 D C 0.305 176.555 176.300 -0.082 0.000 1.148 264 D CA 0.324 54.238 54.000 -0.143 0.000 0.656 264 D CB -1.152 39.565 40.800 -0.138 0.000 1.050 264 D HN 0.237 nan 8.370 nan 0.000 0.426 265 L N 0.334 121.519 121.223 -0.063 0.000 2.313 265 L HA 0.031 4.383 4.340 0.020 0.000 0.214 265 L C 1.552 178.407 176.870 -0.024 0.000 1.119 265 L CA 0.897 55.715 54.840 -0.035 0.000 0.809 265 L CB -0.220 41.826 42.059 -0.022 0.000 0.933 265 L HN 0.233 nan 8.230 nan 0.000 0.449 266 K N 0.202 120.585 120.400 -0.027 0.000 3.117 266 K HA -0.183 4.149 4.320 0.020 0.000 0.269 266 K C -0.212 176.390 176.600 0.003 0.000 1.098 266 K CA 0.539 56.819 56.287 -0.012 0.000 0.785 266 K CB -1.621 30.871 32.500 -0.013 0.000 1.242 266 K HN 0.320 nan 8.250 nan 0.000 0.491 267 K N 0.889 121.293 120.400 0.006 0.000 2.355 267 K HA 0.172 4.504 4.320 0.020 0.000 0.270 267 K C 0.411 177.025 176.600 0.025 0.000 1.003 267 K CA -0.266 56.029 56.287 0.015 0.000 0.957 267 K CB 0.931 33.439 32.500 0.013 0.000 0.939 267 K HN -0.068 nan 8.250 nan 0.000 0.482 268 V N 5.479 125.410 119.914 0.029 0.000 2.408 268 V HA 0.204 4.336 4.120 0.020 0.000 0.267 268 V C -0.039 176.070 176.094 0.024 0.000 1.047 268 V CA -0.187 62.137 62.300 0.040 0.000 0.937 268 V CB -0.211 31.647 31.823 0.059 0.000 0.999 268 V HN 0.513 nan 8.190 nan 0.000 0.472 269 L N 5.966 127.206 121.223 0.027 0.000 2.431 269 L HA 0.598 4.950 4.340 0.020 0.000 0.266 269 L C -0.594 176.286 176.870 0.016 0.000 0.978 269 L CA -0.584 54.261 54.840 0.009 0.000 0.822 269 L CB 2.618 44.691 42.059 0.023 0.000 1.310 269 L HN 0.427 nan 8.230 nan 0.000 0.409 270 I N 2.135 122.696 120.570 -0.015 0.000 2.352 270 I HA 0.350 4.532 4.170 0.020 0.000 0.290 270 I C -0.498 175.622 176.117 0.006 0.000 1.036 270 I CA -0.068 61.234 61.300 0.004 0.000 1.336 270 I CB 0.710 38.695 38.000 -0.026 0.000 1.407 270 I HN 0.543 nan 8.210 nan 0.000 0.497 271 C N 3.280 122.599 119.300 0.031 0.000 3.090 271 C HA 0.390 4.862 4.460 0.020 0.000 0.305 271 C C 0.320 175.339 174.990 0.049 0.000 1.292 271 C CA -0.865 58.170 59.018 0.029 0.000 1.482 271 C CB 1.875 29.645 27.740 0.051 0.000 1.897 271 C HN 0.707 nan 8.230 nan 0.000 0.469 272 S N 0.997 116.730 115.700 0.055 0.000 2.481 272 S HA 0.561 5.043 4.470 0.020 0.000 0.276 272 S C -0.225 174.494 174.600 0.197 0.000 1.247 272 S CA 0.386 58.658 58.200 0.120 0.000 1.053 272 S CB 0.121 63.395 63.200 0.123 0.000 0.925 272 S HN 0.859 nan 8.310 nan 0.000 0.491 273 T N 4.147 118.755 114.554 0.090 0.000 2.883 273 T HA 0.434 4.796 4.350 0.020 0.000 0.301 273 T C -1.176 173.076 174.700 -0.747 0.000 1.158 273 T CA -0.722 61.255 62.100 -0.205 0.000 1.007 273 T CB 0.905 69.712 68.868 -0.102 0.000 1.186 273 T HN 0.564 nan 8.240 nan 0.000 0.499 274 L N 4.315 124.737 121.223 -1.336 0.000 2.477 274 L HA 0.454 4.806 4.340 0.020 0.000 0.272 274 L C -0.750 175.857 176.870 -0.439 0.000 1.157 274 L CA 0.317 54.414 54.840 -1.238 0.000 0.889 274 L CB -0.303 41.191 42.059 -0.942 0.000 1.158 274 L HN 0.540 nan 8.230 nan 0.000 0.473 275 L N 6.047 127.131 121.223 -0.231 0.000 2.326 275 L HA 0.332 4.684 4.340 0.020 0.000 0.278 275 L C 0.529 177.387 176.870 -0.019 0.000 1.092 275 L CA -0.088 54.733 54.840 -0.031 0.000 0.810 275 L CB 0.658 42.795 42.059 0.129 0.000 1.153 275 L HN 0.669 nan 8.230 nan 0.000 0.439 276 E N 2.052 122.241 120.200 -0.018 0.000 3.157 276 E HA 0.274 4.636 4.350 0.020 0.000 0.203 276 E C 0.739 177.329 176.600 -0.016 0.000 0.982 276 E CA 0.173 56.563 56.400 -0.016 0.000 1.217 276 E CB 0.991 30.671 29.700 -0.034 0.000 1.123 276 E HN 1.011 nan 8.360 nan 0.000 0.457 277 G N 0.844 109.645 108.800 0.002 0.000 2.336 277 G HA2 -0.225 3.746 3.960 0.020 0.000 0.194 277 G HA3 -0.225 3.746 3.960 0.020 0.000 0.194 277 G C 0.211 175.074 174.900 -0.061 0.000 0.999 277 G CA -0.764 44.321 45.100 -0.025 0.000 0.669 277 G HN 0.210 nan 8.290 nan 0.000 0.482 278 Q N -0.308 119.439 119.800 -0.088 0.000 2.315 278 Q HA 0.481 4.833 4.340 0.020 0.000 0.289 278 Q C 0.601 176.498 176.000 -0.171 0.000 1.044 278 Q CA 0.517 56.149 55.803 -0.285 0.000 0.920 278 Q CB -0.089 28.424 28.738 -0.374 0.000 1.214 278 Q HN 0.658 nan 8.270 nan 0.000 0.392 279 Y N 0.032 120.216 120.300 -0.192 0.000 4.668 279 Y HA -0.289 4.273 4.550 0.019 0.000 0.234 279 Y C 1.211 177.033 175.900 -0.131 0.000 1.056 279 Y CA 1.066 58.999 58.100 -0.277 0.000 2.025 279 Y CB -1.977 36.034 38.460 -0.749 0.000 1.613 279 Y HN 0.980 nan 8.280 nan 0.000 0.653 280 G N -1.288 107.486 108.800 -0.044 0.000 2.143 280 G HA2 -0.292 3.680 3.960 0.020 0.000 0.249 280 G HA3 -0.292 3.680 3.960 0.020 0.000 0.249 280 G C -0.207 174.533 174.900 -0.268 0.000 0.981 280 G CA 0.221 45.230 45.100 -0.151 0.000 0.665 280 G HN 0.678 nan 8.290 nan 0.000 0.528 281 H N 0.171 119.290 119.070 0.082 0.000 2.495 281 H HA 0.707 5.275 4.556 0.020 0.000 0.348 281 H C -0.361 175.016 175.328 0.081 0.000 1.113 281 H CA 0.205 56.323 56.048 0.117 0.000 1.195 281 H CB 2.065 31.962 29.762 0.225 0.000 1.521 281 H HN 0.209 nan 8.280 nan 0.000 0.509 282 S N 2.003 117.808 115.700 0.176 0.000 2.667 282 S HA 0.291 4.773 4.470 0.020 0.000 0.292 282 S C -0.835 173.841 174.600 0.128 0.000 1.126 282 S CA -0.891 57.377 58.200 0.112 0.000 0.881 282 S CB 2.123 65.358 63.200 0.058 0.000 1.132 282 S HN 0.755 nan 8.310 nan 0.000 0.492 286 F N 3.697 123.664 119.950 0.027 0.000 2.399 286 F HA 0.869 5.407 4.527 0.019 0.000 0.334 286 F C 0.907 176.698 175.800 -0.014 0.000 1.097 286 F CA -0.096 57.909 58.000 0.008 0.000 1.076 286 F CB 1.808 40.797 39.000 -0.017 0.000 1.162 286 F HN 0.494 nan 8.300 nan 0.000 0.495 287 G N 0.238 109.117 108.800 0.132 0.000 2.660 287 G HA2 0.498 4.470 3.960 0.020 0.000 0.290 287 G HA3 0.498 4.470 3.960 0.020 0.000 0.290 287 G C -1.062 173.869 174.900 0.053 0.000 1.432 287 G CA -0.689 44.428 45.100 0.028 0.000 0.807 287 G HN 0.841 nan 8.290 nan 0.000 0.485 288 G N -0.643 108.141 108.800 -0.027 0.000 2.364 288 G HA2 0.533 4.505 3.960 0.020 0.000 0.267 288 G HA3 0.533 4.505 3.960 0.020 0.000 0.267 288 G C -0.182 174.775 174.900 0.095 0.000 1.233 288 G CA 0.625 45.734 45.100 0.015 0.000 0.885 288 G HN 0.870 nan 8.290 nan 0.000 0.490 289 T N 3.399 118.028 114.554 0.126 0.000 2.942 289 T HA 0.547 4.909 4.350 0.020 0.000 0.327 289 T C -2.932 171.852 174.700 0.139 0.000 1.360 289 T CA -1.008 61.206 62.100 0.190 0.000 1.055 289 T CB 2.241 71.302 68.868 0.322 0.000 1.261 289 T HN 0.296 nan 8.240 nan 0.000 0.485 290 P HA 0.258 nan 4.420 nan 0.000 0.262 290 P C -0.443 176.914 177.300 0.095 0.000 1.182 290 P CA -0.008 63.167 63.100 0.126 0.000 0.761 290 P CB 0.383 32.194 31.700 0.186 0.000 0.795 291 V N 1.358 121.317 119.914 0.075 0.000 3.141 291 V HA 0.620 4.752 4.120 0.020 0.000 0.312 291 V C -0.565 175.564 176.094 0.059 0.000 1.157 291 V CA -1.113 61.225 62.300 0.064 0.000 1.041 291 V CB 2.195 34.059 31.823 0.068 0.000 1.071 291 V HN 0.189 nan 8.190 nan 0.000 0.441 292 V N 2.967 122.912 119.914 0.051 0.000 2.370 292 V HA 0.482 4.614 4.120 0.020 0.000 0.283 292 V C -0.216 175.906 176.094 0.046 0.000 1.023 292 V CA -0.352 61.973 62.300 0.041 0.000 0.857 292 V CB 1.167 33.008 31.823 0.029 0.000 0.985 292 V HN 0.731 nan 8.190 nan 0.000 0.443 293 L N 5.322 126.570 121.223 0.041 0.000 2.280 293 L HA 0.842 5.194 4.340 0.020 0.000 0.287 293 L C 0.655 177.520 176.870 -0.010 0.000 1.023 293 L CA 0.030 54.890 54.840 0.033 0.000 0.819 293 L CB 1.301 43.394 42.059 0.056 0.000 1.212 293 L HN 0.801 nan 8.230 nan 0.000 0.420 294 G N 0.905 109.686 108.800 -0.032 0.000 3.058 294 G HA2 0.508 4.480 3.960 0.020 0.000 0.282 294 G HA3 0.508 4.480 3.960 0.020 0.000 0.282 294 G C 0.502 175.288 174.900 -0.189 0.000 1.248 294 G CA 0.217 45.260 45.100 -0.096 0.000 0.822 294 G HN 0.492 nan 8.290 nan 0.000 0.579 295 A N -0.542 122.133 122.820 -0.241 0.000 2.024 295 A HA -0.013 4.319 4.320 0.020 0.000 0.220 295 A C 1.621 179.094 177.584 -0.186 0.000 1.164 295 A CA 1.809 53.628 52.037 -0.362 0.000 0.643 295 A CB -0.467 18.385 19.000 -0.245 0.000 0.806 295 A HN 0.509 nan 8.150 nan 0.000 0.451 296 N N -0.974 117.700 118.700 -0.043 0.000 2.295 296 N HA 0.397 5.149 4.740 0.020 0.000 0.221 296 N C 0.867 176.460 175.510 0.139 0.000 1.129 296 N CA 0.698 53.783 53.050 0.058 0.000 0.836 296 N CB 0.590 39.097 38.487 0.034 0.000 1.040 296 N HN 0.621 nan 8.380 nan 0.000 0.494 297 G N -0.216 108.694 108.800 0.184 0.000 2.509 297 G HA2 -0.297 3.675 3.960 0.020 0.000 0.256 297 G HA3 -0.297 3.675 3.960 0.020 0.000 0.256 297 G C -0.368 174.619 174.900 0.144 0.000 1.152 297 G CA -0.313 44.878 45.100 0.152 0.000 0.951 297 G HN 0.053 nan 8.290 nan 0.000 0.559 298 V N 2.907 122.959 119.914 0.230 0.000 2.377 298 V HA 0.302 4.434 4.120 0.020 0.000 0.254 298 V C 0.952 177.097 176.094 0.085 0.000 1.060 298 V CA 0.769 63.157 62.300 0.146 0.000 1.068 298 V CB 0.098 31.995 31.823 0.124 0.000 1.113 298 V HN 0.560 nan 8.190 nan 0.000 0.484 302 V N 2.972 122.887 119.914 0.002 0.000 2.357 302 V HA 0.496 4.628 4.120 0.020 0.000 0.284 302 V C -0.339 175.748 176.094 -0.011 0.000 1.018 302 V CA -0.448 61.853 62.300 0.002 0.000 0.841 302 V CB 1.204 33.017 31.823 -0.018 0.000 0.991 302 V HN 0.577 nan 8.190 nan 0.000 0.437 303 I N 4.149 124.726 120.570 0.011 0.000 2.331 303 I HA 0.378 4.560 4.170 0.020 0.000 0.292 303 I C 0.358 176.456 176.117 -0.032 0.000 0.998 303 I CA -0.180 61.116 61.300 -0.007 0.000 1.267 303 I CB 1.320 39.335 38.000 0.025 0.000 1.386 303 I HN 0.659 nan 8.210 nan 0.000 0.476 304 E N 7.533 127.654 120.200 -0.132 0.000 2.109 304 E HA 0.384 4.746 4.350 0.020 0.000 0.278 304 E C -1.002 175.477 176.600 -0.203 0.000 0.954 304 E CA -0.666 55.536 56.400 -0.330 0.000 0.779 304 E CB 0.956 30.360 29.700 -0.494 0.000 1.093 304 E HN 0.524 nan 8.360 nan 0.000 0.401 305 L N 3.989 125.176 121.223 -0.061 0.000 2.426 305 L HA 0.095 4.447 4.340 0.020 0.000 0.271 305 L C 0.599 177.475 176.870 0.011 0.000 1.169 305 L CA 0.017 54.826 54.840 -0.051 0.000 0.836 305 L CB 0.673 42.595 42.059 -0.228 0.000 1.112 305 L HN 0.579 nan 8.230 nan 0.000 0.465 306 Q N 3.623 123.468 119.800 0.074 0.000 3.027 306 Q HA 0.288 4.640 4.340 0.020 0.000 0.260 306 Q C -0.669 175.420 176.000 0.148 0.000 1.379 306 Q CA -0.178 55.668 55.803 0.072 0.000 1.038 306 Q CB 0.102 28.871 28.738 0.052 0.000 1.578 306 Q HN 0.464 nan 8.270 nan 0.000 0.571 307 L N 1.983 123.295 121.223 0.148 0.000 2.483 307 L HA 0.002 4.354 4.340 0.020 0.000 0.276 307 L C 0.810 177.746 176.870 0.109 0.000 1.213 307 L CA -0.255 54.682 54.840 0.162 0.000 0.843 307 L CB -0.056 42.087 42.059 0.140 0.000 1.107 307 L HN 0.548 nan 8.230 nan 0.000 0.487 308 N N -0.012 118.751 118.700 0.106 0.000 2.405 308 N HA 0.075 4.827 4.740 0.020 0.000 0.269 308 N C 0.750 176.300 175.510 0.067 0.000 1.249 308 N CA -0.172 52.920 53.050 0.070 0.000 0.974 308 N CB 0.452 38.974 38.487 0.057 0.000 1.204 308 N HN 0.555 nan 8.380 nan 0.000 0.565 309 S N -1.148 114.583 115.700 0.052 0.000 2.402 309 S HA -0.147 4.335 4.470 0.020 0.000 0.229 309 S C 1.137 175.773 174.600 0.060 0.000 1.021 309 S CA 0.931 59.162 58.200 0.051 0.000 0.974 309 S CB -0.542 62.681 63.200 0.039 0.000 0.800 309 S HN 0.622 nan 8.310 nan 0.000 0.484 310 E N 1.708 121.943 120.200 0.059 0.000 2.107 310 E HA -0.011 4.351 4.350 0.020 0.000 0.191 310 E C 2.105 178.748 176.600 0.071 0.000 0.982 310 E CA 1.333 57.769 56.400 0.059 0.000 0.809 310 E CB -0.268 29.463 29.700 0.053 0.000 0.756 310 E HN 0.740 nan 8.360 nan 0.000 0.459 311 E N 0.581 120.831 120.200 0.083 0.000 2.072 311 E HA -0.150 4.212 4.350 0.020 0.000 0.190 311 E C 1.930 178.600 176.600 0.117 0.000 0.982 311 E CA 0.933 57.391 56.400 0.097 0.000 0.803 311 E CB -0.051 29.720 29.700 0.118 0.000 0.755 311 E HN 0.073 nan 8.360 nan 0.000 0.453 312 K N 1.081 121.548 120.400 0.111 0.000 2.063 312 K HA -0.181 4.151 4.320 0.020 0.000 0.208 312 K C 2.115 178.814 176.600 0.165 0.000 1.048 312 K CA 1.285 57.652 56.287 0.133 0.000 0.928 312 K CB -0.133 32.425 32.500 0.097 0.000 0.713 312 K HN 0.107 nan 8.250 nan 0.000 0.442 313 A N 1.499 124.389 122.820 0.117 0.000 1.908 313 A HA -0.177 4.155 4.320 0.020 0.000 0.218 313 A C 1.895 179.541 177.584 0.103 0.000 1.181 313 A CA 1.613 53.712 52.037 0.105 0.000 0.627 313 A CB -0.375 18.669 19.000 0.072 0.000 0.818 313 A HN 0.204 nan 8.150 nan 0.000 0.445 314 K N -1.203 119.252 120.400 0.091 0.000 2.097 314 K HA -0.065 4.267 4.320 0.020 0.000 0.205 314 K C 1.700 178.326 176.600 0.044 0.000 1.050 314 K CA 1.118 57.437 56.287 0.053 0.000 0.938 314 K CB -0.708 31.812 32.500 0.033 0.000 0.718 314 K HN 0.566 nan 8.250 nan 0.000 0.442 315 F N 2.790 122.708 119.950 -0.054 0.000 2.126 315 F HA -0.231 4.307 4.527 0.019 0.000 0.299 315 F C 1.639 177.388 175.800 -0.085 0.000 1.096 315 F CA 1.591 59.521 58.000 -0.115 0.000 1.255 315 F CB 0.059 38.959 39.000 -0.167 0.000 0.997 315 F HN 0.044 nan 8.300 nan 0.000 0.479 316 D N 0.221 120.782 120.400 0.269 0.000 2.144 316 D HA -0.171 4.481 4.640 0.020 0.000 0.199 316 D C 2.097 178.434 176.300 0.063 0.000 0.984 316 D CA 1.476 55.622 54.000 0.244 0.000 0.834 316 D CB -0.405 40.553 40.800 0.263 0.000 0.955 316 D HN 0.487 nan 8.370 nan 0.000 0.465 317 E N 0.572 120.785 120.200 0.022 0.000 2.106 317 E HA -0.085 4.277 4.350 0.020 0.000 0.192 317 E C 2.093 178.644 176.600 -0.083 0.000 0.984 317 E CA 0.864 57.253 56.400 -0.017 0.000 0.806 317 E CB -0.011 29.681 29.700 -0.013 0.000 0.750 317 E HN 0.192 nan 8.360 nan 0.000 0.458 318 A N 1.586 124.308 122.820 -0.164 0.000 1.877 318 A HA -0.169 4.163 4.320 0.020 0.000 0.216 318 A C 2.154 179.593 177.584 -0.242 0.000 1.186 318 A CA 1.016 52.909 52.037 -0.239 0.000 0.620 318 A CB -0.385 18.376 19.000 -0.398 0.000 0.822 318 A HN 0.100 nan 8.150 nan 0.000 0.443 319 I N 0.114 120.501 120.570 -0.305 0.000 2.226 319 I HA -0.243 3.939 4.170 0.020 0.000 0.245 319 I C 2.944 178.996 176.117 -0.107 0.000 1.100 319 I CA 1.468 62.611 61.300 -0.262 0.000 1.374 319 I CB -1.673 36.040 38.000 -0.479 0.000 1.057 319 I HN 0.366 nan 8.210 nan 0.000 0.413 320 A N 0.529 123.317 122.820 -0.053 0.000 1.940 320 A HA -0.255 4.077 4.320 0.020 0.000 0.219 320 A C 2.292 179.864 177.584 -0.020 0.000 1.176 320 A CA 2.069 54.105 52.037 -0.002 0.000 0.631 320 A CB -0.571 18.442 19.000 0.020 0.000 0.814 320 A HN 0.419 nan 8.150 nan 0.000 0.446 321 E N -0.298 119.874 120.200 -0.046 0.000 2.106 321 E HA -0.097 4.264 4.350 0.020 0.000 0.192 321 E C 1.976 178.548 176.600 -0.047 0.000 0.984 321 E CA 1.914 58.286 56.400 -0.046 0.000 0.806 321 E CB -0.664 29.000 29.700 -0.059 0.000 0.750 321 E HN 0.485 nan 8.360 nan 0.000 0.458 322 T N 0.767 115.285 114.554 -0.060 0.000 2.720 322 T HA -0.132 4.230 4.350 0.020 0.000 0.268 322 T C 1.656 176.343 174.700 -0.022 0.000 1.037 322 T CA 1.658 63.730 62.100 -0.047 0.000 1.144 322 T CB -0.166 68.669 68.868 -0.055 0.000 0.864 322 T HN 0.198 nan 8.240 nan 0.000 0.444 323 K N 0.599 120.995 120.400 -0.006 0.000 2.097 323 K HA -0.042 4.290 4.320 0.020 0.000 0.206 323 K C 2.547 179.156 176.600 0.015 0.000 1.049 323 K CA 0.859 57.159 56.287 0.022 0.000 0.933 323 K CB -0.143 32.383 32.500 0.044 0.000 0.717 323 K HN 0.192 nan 8.250 nan 0.000 0.442 324 R N 0.988 121.489 120.500 0.001 0.000 2.081 324 R HA -0.086 4.266 4.340 0.020 0.000 0.235 324 R C 2.188 178.476 176.300 -0.020 0.000 1.131 324 R CA 1.504 57.602 56.100 -0.003 0.000 0.960 324 R CB -0.059 30.235 30.300 -0.010 0.000 0.856 324 R HN 0.166 nan 8.270 nan 0.000 0.436 325 M N 0.137 119.716 119.600 -0.035 0.000 2.200 325 M HA -0.104 4.388 4.480 0.020 0.000 0.265 325 M C 2.360 178.606 176.300 -0.090 0.000 1.066 325 M CA 1.347 56.611 55.300 -0.059 0.000 1.127 325 M CB -0.148 32.417 32.600 -0.058 0.000 1.379 325 M HN 0.091 nan 8.290 nan 0.000 0.420 326 K N 0.933 121.288 120.400 -0.075 0.000 2.063 326 K HA -0.167 4.165 4.320 0.020 0.000 0.208 326 K C 1.908 178.416 176.600 -0.154 0.000 1.048 326 K CA 1.614 57.830 56.287 -0.119 0.000 0.928 326 K CB -0.089 32.402 32.500 -0.016 0.000 0.713 326 K HN 0.273 nan 8.250 nan 0.000 0.442 327 A N 1.083 123.899 122.820 -0.006 0.000 1.933 327 A HA -0.116 4.216 4.320 0.020 0.000 0.218 327 A C 2.043 179.637 177.584 0.016 0.000 1.175 327 A CA 1.278 53.367 52.037 0.087 0.000 0.628 327 A CB -0.499 18.550 19.000 0.082 0.000 0.814 327 A HN 0.341 nan 8.150 nan 0.000 0.444 328 L N -1.019 120.169 121.223 -0.058 0.000 2.291 328 L HA -0.072 4.280 4.340 0.020 0.000 0.214 328 L C 2.888 179.664 176.870 -0.156 0.000 1.120 328 L CA 0.623 55.420 54.840 -0.071 0.000 0.799 328 L CB -0.362 41.657 42.059 -0.066 0.000 0.925 328 L HN 0.425 nan 8.230 nan 0.000 0.446 329 A N -0.838 121.806 122.820 -0.292 0.000 2.015 329 A HA -0.189 4.143 4.320 0.020 0.000 0.219 329 A C 2.031 179.325 177.584 -0.484 0.000 1.163 329 A CA 1.044 52.848 52.037 -0.389 0.000 0.646 329 A CB -0.582 18.161 19.000 -0.428 0.000 0.806 329 A HN 0.394 nan 8.150 nan 0.000 0.448 330 H N -0.383 118.486 119.070 -0.335 0.000 2.387 330 H HA -0.020 4.548 4.556 0.020 0.000 0.299 330 H C -0.109 174.754 175.328 -0.775 0.000 1.090 330 H CA 1.367 56.993 56.048 -0.704 0.000 1.332 330 H CB -0.032 29.104 29.762 -1.043 0.000 1.386 330 H HN 0.580 nan 8.280 nan 0.000 0.516 331 H N -0.649 118.459 119.070 0.064 0.000 2.954 331 H HA 0.227 4.795 4.556 0.020 0.000 0.361 331 H C -0.069 175.290 175.328 0.052 0.000 1.122 331 H CA -0.639 55.444 56.048 0.059 0.000 1.217 331 H CB 1.185 31.027 29.762 0.135 0.000 1.776 331 H HN 0.196 nan 8.280 nan 0.000 0.533 332 H N 1.561 120.746 119.070 0.190 0.000 2.679 332 H HA 0.193 4.761 4.556 0.020 0.000 0.369 332 H C -0.142 175.274 175.328 0.147 0.000 1.178 332 H CA 0.533 56.672 56.048 0.153 0.000 1.419 332 H CB 0.922 30.726 29.762 0.070 0.000 1.458 332 H HN 0.598 nan 8.280 nan 0.000 0.605 333 H N -0.895 118.303 119.070 0.214 0.000 2.821 333 H HA 0.180 4.748 4.556 0.020 0.000 0.373 333 H C -0.206 175.208 175.328 0.144 0.000 1.165 333 H CA -0.617 55.521 56.048 0.151 0.000 1.154 333 H CB 1.295 31.120 29.762 0.104 0.000 1.765 333 H HN 0.657 nan 8.280 nan 0.000 0.549 334 H N 0.000 119.138 119.070 0.113 0.000 2.539 334 H HA 0.000 4.568 4.556 0.020 0.000 0.296 334 H CA 0.000 56.081 56.048 0.054 0.000 1.023 334 H CB 0.000 29.771 29.762 0.015 0.000 1.292 334 H HN 0.000 nan 8.280 nan 0.000 0.496