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 3ai2_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDMGISGKVA VITGSSSGIG LAIAEGFAKE GAHIVLVARQ VDRLHEAARS DATA SEQUENCE LKEKFGVRVL EVAVDVATPE GVDAVVESVR SSFGGADILV NNAGTGSNET DATA SEQUENCE IMEAADEKWQ FYWELHVMAA VRLARGLVPG MRARGGGAII HNASICAVQP DATA SEQUENCE LWYEPIYNVT KAALMMFSKT LATEVIKDNI RVNCINPGLI LTPDWIKTAK DATA SEQUENCE ELTKDNGGDW KGYLQSVADE HAPIKRFASP EELANFFVFL CSERATYSVG DATA SEQUENCE SAYFVDGGML KTL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 D N 4.795 125.208 120.400 0.020 0.000 2.348 2 D HA 0.232 4.873 4.640 0.002 0.000 0.253 2 D C 0.782 177.091 176.300 0.016 0.000 1.161 2 D CA -0.044 53.965 54.000 0.014 0.000 0.876 2 D CB 0.964 41.768 40.800 0.008 0.000 1.160 2 D HN 0.640 nan 8.370 nan 0.000 0.459 3 M N 2.510 122.118 119.600 0.013 0.000 2.388 3 M HA 0.132 4.613 4.480 0.002 0.000 0.265 3 M C 1.551 177.844 176.300 -0.012 0.000 1.088 3 M CA 0.840 56.142 55.300 0.005 0.000 1.134 3 M CB -0.945 31.665 32.600 0.016 0.000 1.384 3 M HN 0.720 nan 8.290 nan 0.000 0.447 4 G N 2.312 111.107 108.800 -0.009 0.000 2.198 4 G HA2 -0.223 3.738 3.960 0.002 0.000 0.260 4 G HA3 -0.223 3.738 3.960 0.002 0.000 0.260 4 G C 0.638 175.524 174.900 -0.023 0.000 1.025 4 G CA 0.620 45.710 45.100 -0.016 0.000 0.769 4 G HN 0.649 nan 8.290 nan 0.000 0.507 5 I N -2.394 118.166 120.570 -0.017 0.000 4.025 5 I HA 0.491 4.662 4.170 0.002 0.000 0.336 5 I C 0.891 176.969 176.117 -0.064 0.000 1.390 5 I CA 0.144 61.425 61.300 -0.032 0.000 1.099 5 I CB 0.476 38.480 38.000 0.008 0.000 1.049 5 I HN 0.139 nan 8.210 nan 0.000 0.394 6 S N 2.117 117.784 115.700 -0.055 0.000 2.546 6 S HA 0.348 4.819 4.470 0.002 0.000 0.290 6 S C 1.449 175.978 174.600 -0.119 0.000 1.262 6 S CA 1.211 59.361 58.200 -0.084 0.000 1.083 6 S CB -0.163 63.011 63.200 -0.045 0.000 0.859 6 S HN 0.975 nan 8.310 nan 0.000 0.495 7 G N 3.969 112.623 108.800 -0.243 0.000 2.176 7 G HA2 -0.219 3.743 3.960 0.002 0.000 0.253 7 G HA3 -0.219 3.743 3.960 0.002 0.000 0.253 7 G C 0.091 174.891 174.900 -0.168 0.000 0.979 7 G CA 0.318 45.268 45.100 -0.250 0.000 0.641 7 G HN 0.698 nan 8.290 nan 0.000 0.530 8 K N -0.203 120.084 120.400 -0.188 0.000 2.107 8 K HA 0.557 4.878 4.320 0.002 0.000 0.251 8 K C 0.158 176.625 176.600 -0.222 0.000 1.012 8 K CA -0.470 55.723 56.287 -0.157 0.000 0.920 8 K CB 1.683 34.090 32.500 -0.155 0.000 1.033 8 K HN 0.010 nan 8.250 nan 0.000 0.478 9 V N 1.968 121.737 119.914 -0.242 0.000 2.350 9 V HA 0.324 4.445 4.120 0.002 0.000 0.276 9 V C -0.431 175.436 176.094 -0.378 0.000 1.028 9 V CA -0.707 61.358 62.300 -0.393 0.000 0.860 9 V CB 0.999 32.525 31.823 -0.495 0.000 0.990 9 V HN 0.814 nan 8.190 nan 0.000 0.453 10 A N 5.446 128.019 122.820 -0.413 0.000 2.273 10 A HA 0.745 5.066 4.320 0.002 0.000 0.315 10 A C -0.545 176.848 177.584 -0.318 0.000 1.256 10 A CA -0.470 51.285 52.037 -0.469 0.000 0.851 10 A CB 1.074 19.569 19.000 -0.843 0.000 1.172 10 A HN 0.606 nan 8.150 nan 0.000 0.508 11 V N 4.509 124.280 119.914 -0.239 0.000 2.406 11 V HA 0.312 4.433 4.120 0.002 0.000 0.272 11 V C -0.185 175.849 176.094 -0.099 0.000 1.043 11 V CA 0.158 62.375 62.300 -0.137 0.000 0.915 11 V CB 0.627 32.393 31.823 -0.095 0.000 0.988 11 V HN 0.703 nan 8.190 nan 0.000 0.466 12 I N 4.788 125.324 120.570 -0.057 0.000 2.418 12 I HA 0.377 4.548 4.170 0.002 0.000 0.287 12 I C 0.513 176.620 176.117 -0.016 0.000 1.008 12 I CA -0.330 60.956 61.300 -0.023 0.000 1.104 12 I CB 2.204 40.209 38.000 0.008 0.000 1.264 12 I HN 0.673 nan 8.210 nan 0.000 0.438 13 T N 1.596 116.141 114.554 -0.014 0.000 2.909 13 T HA 0.548 4.899 4.350 0.002 0.000 0.289 13 T C 0.881 175.577 174.700 -0.007 0.000 1.005 13 T CA -0.001 62.093 62.100 -0.010 0.000 1.084 13 T CB 1.517 70.379 68.868 -0.009 0.000 0.975 13 T HN 1.115 nan 8.240 nan 0.000 0.509 14 G N 1.613 110.410 108.800 -0.005 0.000 2.298 14 G HA2 -0.211 3.750 3.960 0.002 0.000 0.287 14 G HA3 -0.211 3.750 3.960 0.002 0.000 0.287 14 G C 0.371 175.271 174.900 -0.001 0.000 1.075 14 G CA 0.177 45.278 45.100 0.002 0.000 0.960 14 G HN 1.665 nan 8.290 nan 0.000 0.502 15 S N -1.378 114.321 115.700 -0.000 0.000 2.650 15 S HA 0.379 4.850 4.470 0.002 0.000 0.240 15 S C 1.849 176.458 174.600 0.015 0.000 1.007 15 S CA 0.848 59.050 58.200 0.003 0.000 0.984 15 S CB 0.600 63.805 63.200 0.007 0.000 0.910 15 S HN 1.377 nan 8.310 nan 0.000 0.509 16 S N 1.365 117.071 115.700 0.011 0.000 2.527 16 S HA 0.237 4.708 4.470 0.002 0.000 0.222 16 S C 0.815 175.427 174.600 0.020 0.000 0.985 16 S CA 0.327 58.535 58.200 0.014 0.000 0.921 16 S CB -0.373 62.826 63.200 -0.002 0.000 0.772 16 S HN 0.849 nan 8.310 nan 0.000 0.529 17 S N -1.447 114.265 115.700 0.019 0.000 2.672 17 S HA 0.719 5.190 4.470 0.002 0.000 0.271 17 S C 0.576 175.194 174.600 0.030 0.000 1.171 17 S CA -0.317 57.899 58.200 0.026 0.000 0.817 17 S CB 0.663 63.876 63.200 0.023 0.000 1.150 17 S HN 1.504 nan 8.310 nan 0.000 0.478 18 G N 1.249 110.074 108.800 0.042 0.000 2.611 18 G HA2 -0.295 3.666 3.960 0.002 0.000 0.301 18 G HA3 -0.295 3.666 3.960 0.002 0.000 0.301 18 G C 0.743 175.666 174.900 0.039 0.000 1.233 18 G CA 0.549 45.684 45.100 0.057 0.000 0.993 18 G HN 1.253 nan 8.290 nan 0.000 0.553 19 I N 1.679 122.270 120.570 0.035 0.000 2.226 19 I HA -0.047 4.124 4.170 0.002 0.000 0.245 19 I C 3.058 179.118 176.117 -0.095 0.000 1.100 19 I CA 1.901 63.191 61.300 -0.017 0.000 1.374 19 I CB -0.630 37.369 38.000 -0.003 0.000 1.057 19 I HN 0.613 nan 8.210 nan 0.000 0.413 20 G N 0.646 109.404 108.800 -0.070 0.000 2.408 20 G HA2 -0.223 3.738 3.960 0.002 0.000 0.217 20 G HA3 -0.223 3.738 3.960 0.002 0.000 0.217 20 G C 1.607 176.480 174.900 -0.046 0.000 1.150 20 G CA 0.350 45.398 45.100 -0.087 0.000 0.776 20 G HN 0.238 nan 8.290 nan 0.000 0.542 21 L N 1.344 122.560 121.223 -0.012 0.000 2.056 21 L HA 0.264 4.605 4.340 0.002 0.000 0.207 21 L C 2.972 179.846 176.870 0.008 0.000 1.078 21 L CA 1.960 56.809 54.840 0.015 0.000 0.749 21 L CB -0.785 41.295 42.059 0.035 0.000 0.901 21 L HN 0.210 nan 8.230 nan 0.000 0.433 22 A N -0.195 122.620 122.820 -0.009 0.000 1.902 22 A HA -0.168 4.153 4.320 0.002 0.000 0.217 22 A C 2.257 179.795 177.584 -0.077 0.000 1.181 22 A CA 2.000 54.026 52.037 -0.018 0.000 0.623 22 A CB -0.843 18.157 19.000 0.000 0.000 0.818 22 A HN 0.503 nan 8.150 nan 0.000 0.443 23 I N -0.094 120.397 120.570 -0.132 0.000 2.208 23 I HA -0.307 3.864 4.170 0.002 0.000 0.245 23 I C 2.977 179.057 176.117 -0.062 0.000 1.097 23 I CA 1.088 62.272 61.300 -0.194 0.000 1.363 23 I CB -0.408 37.423 38.000 -0.281 0.000 1.051 23 I HN 0.354 nan 8.210 nan 0.000 0.413 24 A N 0.606 123.444 122.820 0.031 0.000 1.883 24 A HA -0.259 4.062 4.320 0.002 0.000 0.217 24 A C 2.228 179.800 177.584 -0.020 0.000 1.186 24 A CA 1.954 54.043 52.037 0.086 0.000 0.624 24 A CB -0.679 18.358 19.000 0.062 0.000 0.822 24 A HN 0.481 nan 8.150 nan 0.000 0.444 25 E N -0.859 119.295 120.200 -0.078 0.000 2.085 25 E HA -0.139 4.212 4.350 0.002 0.000 0.194 25 E C 2.139 178.484 176.600 -0.424 0.000 0.994 25 E CA 0.828 57.073 56.400 -0.257 0.000 0.801 25 E CB -0.387 29.295 29.700 -0.030 0.000 0.743 25 E HN 0.631 nan 8.360 nan 0.000 0.453 26 G N 0.474 109.109 108.800 -0.275 0.000 2.402 26 G HA2 -0.224 3.737 3.960 0.002 0.000 0.216 26 G HA3 -0.224 3.737 3.960 0.002 0.000 0.216 26 G C 1.209 175.919 174.900 -0.317 0.000 1.162 26 G CA 0.366 45.279 45.100 -0.312 0.000 0.777 26 G HN 0.110 nan 8.290 nan 0.000 0.539 27 F N 1.682 121.529 119.950 -0.172 0.000 2.206 27 F HA 0.173 4.701 4.527 0.002 0.000 0.298 27 F C 2.970 178.639 175.800 -0.219 0.000 1.090 27 F CA 0.514 58.422 58.000 -0.154 0.000 1.323 27 F CB -0.511 38.419 39.000 -0.118 0.000 1.028 27 F HN 0.233 nan 8.300 nan 0.000 0.492 28 A N -0.192 122.548 122.820 -0.134 0.000 1.902 28 A HA -0.241 4.080 4.320 0.002 0.000 0.217 28 A C 2.291 179.665 177.584 -0.350 0.000 1.181 28 A CA 1.806 53.689 52.037 -0.258 0.000 0.623 28 A CB -0.765 18.008 19.000 -0.379 0.000 0.818 28 A HN 0.329 nan 8.150 nan 0.000 0.443 29 K N -0.445 119.595 120.400 -0.599 0.000 2.152 29 K HA -0.146 4.175 4.320 0.002 0.000 0.206 29 K C 1.031 177.579 176.600 -0.087 0.000 1.048 29 K CA 1.433 57.532 56.287 -0.313 0.000 0.933 29 K CB -0.037 32.294 32.500 -0.282 0.000 0.721 29 K HN 0.372 nan 8.250 nan 0.000 0.447 30 E N -0.694 119.456 120.200 -0.083 0.000 2.476 30 E HA 0.025 4.376 4.350 0.002 0.000 0.191 30 E C 0.706 177.291 176.600 -0.024 0.000 1.064 30 E CA 0.648 57.034 56.400 -0.024 0.000 0.866 30 E CB 0.780 30.482 29.700 0.004 0.000 0.952 30 E HN 0.594 nan 8.360 nan 0.000 0.492 31 G N 1.114 109.890 108.800 -0.041 0.000 2.157 31 G HA2 -0.286 3.675 3.960 0.002 0.000 0.248 31 G HA3 -0.286 3.675 3.960 0.002 0.000 0.248 31 G C 0.494 175.284 174.900 -0.183 0.000 0.979 31 G CA 0.142 45.201 45.100 -0.068 0.000 0.650 31 G HN 0.480 nan 8.290 nan 0.000 0.529 32 A N 0.776 123.508 122.820 -0.147 0.000 2.371 32 A HA 0.627 4.948 4.320 0.002 0.000 0.257 32 A C 0.532 177.964 177.584 -0.253 0.000 1.089 32 A CA -0.306 51.587 52.037 -0.239 0.000 0.794 32 A CB 0.213 19.124 19.000 -0.149 0.000 1.029 32 A HN 0.450 nan 8.150 nan 0.000 0.488 33 H N 1.144 120.149 119.070 -0.110 0.000 2.562 33 H HA 0.390 4.947 4.556 0.002 0.000 0.352 33 H C -0.300 174.896 175.328 -0.219 0.000 1.125 33 H CA -0.236 55.742 56.048 -0.117 0.000 1.379 33 H CB 0.838 30.508 29.762 -0.152 0.000 1.464 33 H HN 0.351 nan 8.280 nan 0.000 0.563 34 I N 2.736 123.319 120.570 0.022 0.000 2.498 34 I HA 0.130 4.301 4.170 0.002 0.000 0.290 34 I C -0.119 176.001 176.117 0.004 0.000 1.032 34 I CA -0.734 60.549 61.300 -0.028 0.000 1.073 34 I CB 1.768 39.795 38.000 0.045 0.000 1.251 34 I HN 0.175 nan 8.210 nan 0.000 0.426 35 V N 6.788 126.676 119.914 -0.043 0.000 2.334 35 V HA 0.422 4.543 4.120 0.002 0.000 0.281 35 V C 0.197 176.301 176.094 0.018 0.000 1.016 35 V CA -0.562 61.755 62.300 0.028 0.000 0.832 35 V CB 1.684 33.517 31.823 0.016 0.000 0.999 35 V HN 0.429 nan 8.190 nan 0.000 0.439 36 L N 5.570 126.819 121.223 0.043 0.000 2.289 36 L HA 0.671 5.012 4.340 0.002 0.000 0.285 36 L C -0.579 176.305 176.870 0.023 0.000 1.049 36 L CA -0.627 54.233 54.840 0.032 0.000 0.804 36 L CB 1.771 43.858 42.059 0.047 0.000 1.195 36 L HN 0.346 nan 8.230 nan 0.000 0.428 37 V N 2.410 122.329 119.914 0.008 0.000 2.531 37 V HA 0.896 5.017 4.120 0.002 0.000 0.301 37 V C -0.128 175.960 176.094 -0.010 0.000 1.034 37 V CA -0.373 61.926 62.300 -0.002 0.000 0.865 37 V CB 1.505 33.323 31.823 -0.007 0.000 0.995 37 V HN 0.964 nan 8.190 nan 0.000 0.424 38 A N 4.309 127.118 122.820 -0.018 0.000 2.564 38 A HA 0.733 5.054 4.320 0.002 0.000 0.291 38 A C 0.215 177.779 177.584 -0.034 0.000 1.102 38 A CA -0.628 51.395 52.037 -0.024 0.000 0.660 38 A CB 1.362 20.350 19.000 -0.020 0.000 1.283 38 A HN 0.635 nan 8.150 nan 0.000 0.430 39 R N -0.329 120.151 120.500 -0.034 0.000 2.080 39 R HA 0.054 4.395 4.340 0.002 0.000 0.222 39 R C 0.162 176.433 176.300 -0.048 0.000 1.107 39 R CA 0.868 56.946 56.100 -0.037 0.000 0.980 39 R CB -0.023 30.261 30.300 -0.027 0.000 0.879 39 R HN 0.724 nan 8.270 nan 0.000 0.439 40 Q N 0.929 120.699 119.800 -0.051 0.000 2.307 40 Q HA 0.089 4.430 4.340 0.002 0.000 0.259 40 Q C 0.844 176.775 176.000 -0.115 0.000 0.998 40 Q CA -0.418 55.345 55.803 -0.065 0.000 0.923 40 Q CB 1.941 30.651 28.738 -0.047 0.000 1.196 40 Q HN 0.048 nan 8.270 nan 0.000 0.416 41 V N 2.931 122.751 119.914 -0.158 0.000 2.427 41 V HA -0.266 3.855 4.120 0.002 0.000 0.248 41 V C 1.930 177.736 176.094 -0.480 0.000 1.051 41 V CA 2.192 64.297 62.300 -0.324 0.000 1.048 41 V CB -0.516 31.162 31.823 -0.243 0.000 0.666 41 V HN 0.893 nan 8.190 nan 0.000 0.456 42 D N 0.849 121.116 120.400 -0.221 0.000 2.097 42 D HA -0.259 4.382 4.640 0.002 0.000 0.195 42 D C 2.113 178.376 176.300 -0.062 0.000 0.989 42 D CA 1.473 55.415 54.000 -0.098 0.000 0.827 42 D CB -0.415 40.376 40.800 -0.015 0.000 0.966 42 D HN 0.379 nan 8.370 nan 0.000 0.456 43 R N -0.516 119.946 120.500 -0.062 0.000 2.115 43 R HA 0.024 4.365 4.340 0.002 0.000 0.226 43 R C 2.413 178.705 176.300 -0.012 0.000 1.100 43 R CA 0.230 56.319 56.100 -0.018 0.000 0.980 43 R CB -0.277 30.013 30.300 -0.016 0.000 0.875 43 R HN 0.142 nan 8.270 nan 0.000 0.445 44 L N 0.560 121.740 121.223 -0.071 0.000 2.017 44 L HA -0.180 4.161 4.340 0.002 0.000 0.208 44 L C 2.028 178.931 176.870 0.054 0.000 1.073 44 L CA 1.916 56.733 54.840 -0.039 0.000 0.745 44 L CB -0.693 41.305 42.059 -0.101 0.000 0.894 44 L HN 0.183 nan 8.230 nan 0.000 0.432 45 H N -0.404 118.679 119.070 0.022 0.000 2.289 45 H HA -0.155 4.402 4.556 0.002 0.000 0.296 45 H C 2.278 177.622 175.328 0.026 0.000 1.091 45 H CA 1.666 57.727 56.048 0.022 0.000 1.274 45 H CB -0.280 29.491 29.762 0.015 0.000 1.364 45 H HN 0.363 nan 8.280 nan 0.000 0.490 46 E N 0.514 120.814 120.200 0.166 0.000 2.058 46 E HA -0.128 4.223 4.350 0.002 0.000 0.194 46 E C 2.338 178.989 176.600 0.085 0.000 0.997 46 E CA 1.015 57.474 56.400 0.098 0.000 0.801 46 E CB -0.059 29.683 29.700 0.069 0.000 0.746 46 E HN 0.412 nan 8.360 nan 0.000 0.450 47 A N 1.178 124.047 122.820 0.082 0.000 1.873 47 A HA -0.086 4.235 4.320 0.002 0.000 0.215 47 A C 2.421 180.066 177.584 0.101 0.000 1.186 47 A CA 2.114 54.201 52.037 0.083 0.000 0.616 47 A CB -0.673 18.368 19.000 0.069 0.000 0.823 47 A HN 0.311 nan 8.150 nan 0.000 0.442 48 A N -0.332 122.552 122.820 0.107 0.000 1.908 48 A HA -0.196 4.125 4.320 0.002 0.000 0.218 48 A C 2.282 179.928 177.584 0.103 0.000 1.181 48 A CA 1.822 53.927 52.037 0.113 0.000 0.627 48 A CB -0.531 18.543 19.000 0.122 0.000 0.818 48 A HN 0.560 nan 8.150 nan 0.000 0.445 49 R N 0.012 120.564 120.500 0.087 0.000 2.081 49 R HA -0.134 4.207 4.340 0.002 0.000 0.235 49 R C 2.480 178.813 176.300 0.056 0.000 1.131 49 R CA 2.042 58.178 56.100 0.059 0.000 0.960 49 R CB -0.309 30.016 30.300 0.042 0.000 0.856 49 R HN 0.606 nan 8.270 nan 0.000 0.436 50 S N 0.053 115.790 115.700 0.063 0.000 2.436 50 S HA -0.033 4.438 4.470 0.002 0.000 0.228 50 S C 2.076 176.717 174.600 0.069 0.000 1.014 50 S CA 0.480 58.705 58.200 0.042 0.000 0.950 50 S CB -0.175 63.051 63.200 0.042 0.000 0.784 50 S HN 0.353 nan 8.310 nan 0.000 0.504 51 L N 0.959 122.280 121.223 0.165 0.000 2.005 51 L HA -0.054 4.287 4.340 0.002 0.000 0.207 51 L C 2.837 179.855 176.870 0.248 0.000 1.072 51 L CA 1.613 56.644 54.840 0.317 0.000 0.744 51 L CB -0.478 41.746 42.059 0.276 0.000 0.895 51 L HN 0.287 nan 8.230 nan 0.000 0.433 52 K N 0.060 120.554 120.400 0.156 0.000 2.063 52 K HA -0.242 4.079 4.320 0.002 0.000 0.208 52 K C 1.905 178.549 176.600 0.074 0.000 1.048 52 K CA 1.956 58.317 56.287 0.123 0.000 0.928 52 K CB -0.167 32.386 32.500 0.087 0.000 0.713 52 K HN 0.491 nan 8.250 nan 0.000 0.442 53 E N 0.672 120.886 120.200 0.024 0.000 2.447 53 E HA -0.055 4.296 4.350 0.002 0.000 0.195 53 E C 1.369 177.900 176.600 -0.115 0.000 1.028 53 E CA 0.434 56.818 56.400 -0.027 0.000 0.876 53 E CB 0.284 29.971 29.700 -0.022 0.000 0.885 53 E HN 0.152 nan 8.360 nan 0.000 0.500 54 K N -0.408 119.845 120.400 -0.245 0.000 2.242 54 K HA 0.094 4.415 4.320 0.002 0.000 0.200 54 K C 0.735 176.957 176.600 -0.631 0.000 1.050 54 K CA 0.677 56.618 56.287 -0.577 0.000 0.981 54 K CB 0.246 32.106 32.500 -1.065 0.000 0.795 54 K HN 0.125 nan 8.250 nan 0.000 0.477 55 F N -0.678 119.296 119.950 0.040 0.000 2.746 55 F HA 0.278 4.806 4.527 0.002 0.000 0.313 55 F C 1.149 176.978 175.800 0.049 0.000 1.095 55 F CA 0.007 58.032 58.000 0.042 0.000 1.224 55 F CB 0.672 39.700 39.000 0.047 0.000 1.060 55 F HN 0.066 nan 8.300 nan 0.000 0.584 56 G N 1.786 110.693 108.800 0.178 0.000 2.225 56 G HA2 -0.220 3.741 3.960 0.002 0.000 0.267 56 G HA3 -0.220 3.741 3.960 0.002 0.000 0.267 56 G C 0.165 175.170 174.900 0.174 0.000 1.024 56 G CA 0.362 45.545 45.100 0.140 0.000 0.784 56 G HN 0.486 nan 8.290 nan 0.000 0.507 57 V N -3.457 116.587 119.914 0.217 0.000 3.109 57 V HA 0.809 4.930 4.120 0.002 0.000 0.317 57 V C 0.827 177.077 176.094 0.261 0.000 1.074 57 V CA -1.725 60.729 62.300 0.258 0.000 1.033 57 V CB 1.217 33.170 31.823 0.217 0.000 1.111 57 V HN 0.354 nan 8.190 nan 0.000 0.458 58 R N 1.015 121.726 120.500 0.351 0.000 2.491 58 R HA 0.602 4.943 4.340 0.002 0.000 0.283 58 R C -1.161 175.284 176.300 0.243 0.000 1.072 58 R CA -0.362 55.863 56.100 0.209 0.000 1.048 58 R CB 1.119 31.447 30.300 0.046 0.000 0.983 58 R HN 0.624 nan 8.270 nan 0.000 0.450 59 V N 4.547 124.574 119.914 0.189 0.000 2.577 59 V HA 0.248 4.369 4.120 0.002 0.000 0.303 59 V C -0.762 175.433 176.094 0.168 0.000 1.042 59 V CA -0.957 61.450 62.300 0.177 0.000 0.872 59 V CB 1.753 33.660 31.823 0.142 0.000 0.998 59 V HN 0.501 nan 8.190 nan 0.000 0.423 60 L N 4.492 125.838 121.223 0.205 0.000 2.307 60 L HA 0.639 4.980 4.340 0.002 0.000 0.284 60 L C -0.047 176.897 176.870 0.123 0.000 1.023 60 L CA 0.148 55.088 54.840 0.166 0.000 0.810 60 L CB 1.511 43.729 42.059 0.265 0.000 1.231 60 L HN 0.708 nan 8.230 nan 0.000 0.423 61 E N 4.055 124.313 120.200 0.097 0.000 2.197 61 E HA 0.523 4.874 4.350 0.002 0.000 0.281 61 E C -1.202 175.433 176.600 0.060 0.000 0.995 61 E CA -0.658 55.791 56.400 0.082 0.000 0.808 61 E CB 1.984 31.748 29.700 0.107 0.000 1.093 61 E HN 0.429 nan 8.360 nan 0.000 0.394 62 V N 2.267 122.204 119.914 0.039 0.000 2.357 62 V HA 0.405 4.526 4.120 0.002 0.000 0.281 62 V C -0.304 175.791 176.094 0.002 0.000 1.015 62 V CA -0.886 61.428 62.300 0.023 0.000 0.827 62 V CB 1.306 33.142 31.823 0.023 0.000 1.018 62 V HN 0.762 nan 8.190 nan 0.000 0.432 63 A N 5.627 128.442 122.820 -0.008 0.000 2.506 63 A HA 0.794 5.115 4.320 0.002 0.000 0.320 63 A C -0.109 177.460 177.584 -0.025 0.000 1.424 63 A CA -0.248 51.771 52.037 -0.029 0.000 1.044 63 A CB 0.198 19.166 19.000 -0.054 0.000 1.140 63 A HN 1.388 nan 8.150 nan 0.000 0.538 64 V N -0.812 119.086 119.914 -0.027 0.000 3.232 64 V HA 0.588 4.709 4.120 0.002 0.000 0.303 64 V C -1.032 175.039 176.094 -0.038 0.000 1.311 64 V CA -1.103 61.180 62.300 -0.029 0.000 1.061 64 V CB 1.937 33.745 31.823 -0.025 0.000 1.085 64 V HN 0.525 nan 8.190 nan 0.000 0.447 65 D N 1.310 121.683 120.400 -0.045 0.000 2.365 65 D HA 0.299 4.940 4.640 0.002 0.000 0.237 65 D C 1.138 177.390 176.300 -0.081 0.000 1.190 65 D CA 0.242 54.203 54.000 -0.065 0.000 0.867 65 D CB 1.606 42.368 40.800 -0.063 0.000 1.050 65 D HN 0.914 nan 8.370 nan 0.000 0.491 66 V N 2.383 122.244 119.914 -0.087 0.000 3.383 66 V HA 0.057 4.178 4.120 0.002 0.000 0.272 66 V C 1.571 177.580 176.094 -0.140 0.000 1.181 66 V CA 1.226 63.469 62.300 -0.095 0.000 1.171 66 V CB -0.836 30.941 31.823 -0.077 0.000 0.800 66 V HN 0.487 nan 8.190 nan 0.000 0.515 67 A N 0.924 123.633 122.820 -0.185 0.000 2.278 67 A HA 0.350 4.671 4.320 0.002 0.000 0.212 67 A C 1.199 178.675 177.584 -0.180 0.000 1.213 67 A CA 0.752 52.642 52.037 -0.244 0.000 0.840 67 A CB -0.679 18.084 19.000 -0.394 0.000 0.866 67 A HN 0.786 nan 8.150 nan 0.000 0.489 68 T N -5.055 109.424 114.554 -0.126 0.000 2.912 68 T HA 0.552 4.903 4.350 0.002 0.000 0.288 68 T C -2.307 172.349 174.700 -0.073 0.000 1.030 68 T CA -1.892 60.155 62.100 -0.088 0.000 1.020 68 T CB 2.066 70.896 68.868 -0.063 0.000 1.056 68 T HN -0.092 nan 8.240 nan 0.000 0.480 69 P HA -0.012 nan 4.420 nan 0.000 0.217 69 P C 1.079 178.358 177.300 -0.036 0.000 1.150 69 P CA 0.955 64.027 63.100 -0.047 0.000 0.832 69 P CB 0.126 31.806 31.700 -0.033 0.000 0.787 70 E N -0.367 119.815 120.200 -0.031 0.000 2.110 70 E HA -0.087 4.264 4.350 0.002 0.000 0.193 70 E C 2.309 178.894 176.600 -0.026 0.000 0.988 70 E CA 1.538 57.925 56.400 -0.023 0.000 0.804 70 E CB -1.446 28.243 29.700 -0.019 0.000 0.745 70 E HN 0.227 nan 8.360 nan 0.000 0.458 71 G N 0.423 109.202 108.800 -0.034 0.000 2.418 71 G HA2 -0.238 3.723 3.960 0.002 0.000 0.217 71 G HA3 -0.238 3.723 3.960 0.002 0.000 0.217 71 G C 1.745 176.625 174.900 -0.032 0.000 1.158 71 G CA 0.906 45.985 45.100 -0.035 0.000 0.771 71 G HN 0.191 nan 8.290 nan 0.000 0.545 72 V N 1.359 121.249 119.914 -0.040 0.000 2.343 72 V HA -0.159 3.962 4.120 0.002 0.000 0.247 72 V C 2.599 178.681 176.094 -0.021 0.000 1.051 72 V CA 2.167 64.447 62.300 -0.034 0.000 1.036 72 V CB -0.443 31.352 31.823 -0.046 0.000 0.654 72 V HN 0.262 nan 8.190 nan 0.000 0.451 73 D N 0.541 120.929 120.400 -0.019 0.000 2.133 73 D HA -0.174 4.467 4.640 0.002 0.000 0.195 73 D C 2.196 178.492 176.300 -0.006 0.000 0.997 73 D CA 1.791 55.784 54.000 -0.011 0.000 0.840 73 D CB -0.350 40.443 40.800 -0.012 0.000 0.947 73 D HN 0.463 nan 8.370 nan 0.000 0.452 74 A N 0.338 123.153 122.820 -0.008 0.000 1.930 74 A HA -0.097 4.224 4.320 0.002 0.000 0.217 74 A C 2.520 180.107 177.584 0.004 0.000 1.175 74 A CA 0.980 53.015 52.037 -0.003 0.000 0.627 74 A CB -0.597 18.400 19.000 -0.005 0.000 0.815 74 A HN 0.147 nan 8.150 nan 0.000 0.443 75 V N -0.337 119.577 119.914 0.001 0.000 2.343 75 V HA -0.225 3.896 4.120 0.002 0.000 0.247 75 V C 2.582 178.687 176.094 0.018 0.000 1.051 75 V CA 1.987 64.292 62.300 0.009 0.000 1.036 75 V CB -0.719 31.104 31.823 -0.001 0.000 0.654 75 V HN 0.373 nan 8.190 nan 0.000 0.451 76 V N 0.147 120.067 119.914 0.010 0.000 2.343 76 V HA -0.258 3.863 4.120 0.002 0.000 0.247 76 V C 2.570 178.676 176.094 0.021 0.000 1.051 76 V CA 2.320 64.629 62.300 0.015 0.000 1.036 76 V CB -0.603 31.225 31.823 0.007 0.000 0.654 76 V HN 0.628 nan 8.190 nan 0.000 0.451 77 E N 0.156 120.365 120.200 0.014 0.000 2.107 77 E HA -0.163 4.188 4.350 0.002 0.000 0.191 77 E C 2.400 179.010 176.600 0.016 0.000 0.982 77 E CA 1.584 57.991 56.400 0.012 0.000 0.809 77 E CB -0.509 29.194 29.700 0.004 0.000 0.756 77 E HN 0.435 nan 8.360 nan 0.000 0.459 78 S N -1.032 114.681 115.700 0.022 0.000 2.368 78 S HA -0.103 4.368 4.470 0.002 0.000 0.225 78 S C 1.922 176.561 174.600 0.065 0.000 1.030 78 S CA 1.291 59.508 58.200 0.029 0.000 0.999 78 S CB -0.324 62.896 63.200 0.034 0.000 0.844 78 S HN 0.201 nan 8.310 nan 0.000 0.459 79 V N 2.269 122.242 119.914 0.099 0.000 2.307 79 V HA -0.103 4.018 4.120 0.002 0.000 0.245 79 V C 2.694 178.880 176.094 0.153 0.000 1.045 79 V CA 2.054 64.465 62.300 0.184 0.000 1.024 79 V CB -0.757 31.137 31.823 0.118 0.000 0.651 79 V HN 0.464 nan 8.190 nan 0.000 0.449 80 R N 0.127 120.673 120.500 0.076 0.000 2.080 80 R HA -0.176 4.165 4.340 0.002 0.000 0.236 80 R C 2.565 178.879 176.300 0.023 0.000 1.137 80 R CA 2.104 58.234 56.100 0.050 0.000 0.943 80 R CB -0.492 29.824 30.300 0.027 0.000 0.846 80 R HN 0.501 nan 8.270 nan 0.000 0.431 81 S N 0.175 115.874 115.700 -0.002 0.000 2.369 81 S HA -0.169 4.302 4.470 0.002 0.000 0.225 81 S C 2.030 176.570 174.600 -0.100 0.000 1.043 81 S CA 2.080 60.255 58.200 -0.042 0.000 1.074 81 S CB -0.250 62.920 63.200 -0.049 0.000 0.962 81 S HN 0.414 nan 8.310 nan 0.000 0.433 82 S N -0.286 115.319 115.700 -0.159 0.000 2.406 82 S HA 0.199 4.670 4.470 0.002 0.000 0.224 82 S C 1.083 175.317 174.600 -0.610 0.000 1.030 82 S CA 0.751 58.690 58.200 -0.435 0.000 0.958 82 S CB -0.089 62.729 63.200 -0.636 0.000 0.811 82 S HN 0.519 nan 8.310 nan 0.000 0.489 83 F N -0.400 119.534 119.950 -0.026 0.000 2.767 83 F HA 0.403 4.930 4.527 0.001 0.000 0.323 83 F C 1.800 177.592 175.800 -0.014 0.000 1.091 83 F CA 0.226 58.212 58.000 -0.024 0.000 1.192 83 F CB 0.394 39.384 39.000 -0.016 0.000 1.056 83 F HN 0.280 nan 8.300 nan 0.000 0.571 84 G N 0.424 109.303 108.800 0.131 0.000 2.812 84 G HA2 0.007 3.968 3.960 0.002 0.000 0.219 84 G HA3 0.007 3.968 3.960 0.002 0.000 0.219 84 G C 0.555 175.503 174.900 0.080 0.000 1.275 84 G CA -0.129 45.020 45.100 0.081 0.000 0.769 84 G HN 0.934 nan 8.290 nan 0.000 0.527 85 G N -0.867 107.993 108.800 0.101 0.000 2.559 85 G HA2 0.782 4.743 3.960 0.002 0.000 0.291 85 G HA3 0.782 4.743 3.960 0.002 0.000 0.291 85 G C -0.709 174.203 174.900 0.021 0.000 1.424 85 G CA 0.766 45.898 45.100 0.052 0.000 0.786 85 G HN 1.748 nan 8.290 nan 0.000 0.485 86 A N -0.544 122.262 122.820 -0.024 0.000 2.303 86 A HA 0.688 5.009 4.320 0.002 0.000 0.317 86 A C 0.363 177.893 177.584 -0.090 0.000 1.149 86 A CA -0.381 51.603 52.037 -0.088 0.000 0.822 86 A CB 0.911 19.855 19.000 -0.093 0.000 1.131 86 A HN 0.515 nan 8.150 nan 0.000 0.493 87 D N 0.475 120.796 120.400 -0.132 0.000 2.338 87 D HA 0.174 4.816 4.640 0.002 0.000 0.208 87 D C -0.007 176.209 176.300 -0.141 0.000 0.997 87 D CA 1.203 55.132 54.000 -0.118 0.000 0.880 87 D CB 0.423 41.147 40.800 -0.127 0.000 0.980 87 D HN 0.505 nan 8.370 nan 0.000 0.509 88 I N 1.229 121.679 120.570 -0.199 0.000 2.582 88 I HA 0.265 4.436 4.170 0.002 0.000 0.292 88 I C -1.306 174.689 176.117 -0.202 0.000 1.066 88 I CA -1.012 60.151 61.300 -0.228 0.000 1.053 88 I CB 2.951 40.704 38.000 -0.412 0.000 1.241 88 I HN -0.229 nan 8.210 nan 0.000 0.421 89 L N 7.789 128.929 121.223 -0.137 0.000 2.381 89 L HA 0.655 4.997 4.340 0.002 0.000 0.274 89 L C -1.385 175.441 176.870 -0.074 0.000 0.988 89 L CA -0.425 54.351 54.840 -0.107 0.000 0.824 89 L CB 1.878 43.889 42.059 -0.080 0.000 1.263 89 L HN 0.314 nan 8.230 nan 0.000 0.410 90 V N 4.727 124.619 119.914 -0.037 0.000 2.350 90 V HA 0.414 4.535 4.120 0.002 0.000 0.285 90 V C -0.224 175.877 176.094 0.011 0.000 1.014 90 V CA -0.591 61.734 62.300 0.040 0.000 0.831 90 V CB 1.295 33.204 31.823 0.143 0.000 1.000 90 V HN 0.806 nan 8.190 nan 0.000 0.433 91 N N 3.651 122.348 118.700 -0.005 0.000 2.402 91 N HA 0.179 4.920 4.740 0.002 0.000 0.252 91 N C 0.740 176.299 175.510 0.081 0.000 1.118 91 N CA -0.132 52.941 53.050 0.038 0.000 0.945 91 N CB 0.353 38.896 38.487 0.093 0.000 1.147 91 N HN 0.770 nan 8.380 nan 0.000 0.495 92 N N 1.729 120.457 118.700 0.047 0.000 2.266 92 N HA 0.140 4.881 4.740 0.002 0.000 0.217 92 N C -0.299 175.245 175.510 0.057 0.000 1.211 92 N CA -0.280 52.794 53.050 0.041 0.000 0.881 92 N CB 0.477 38.938 38.487 -0.044 0.000 1.153 92 N HN 0.456 nan 8.380 nan 0.000 0.489 93 A N 0.262 123.109 122.820 0.046 0.000 2.566 93 A HA 0.519 4.840 4.320 0.002 0.000 0.245 93 A C 0.669 178.328 177.584 0.126 0.000 1.056 93 A CA 0.886 52.955 52.037 0.053 0.000 0.757 93 A CB -0.654 18.350 19.000 0.006 0.000 0.979 93 A HN 0.481 nan 8.150 nan 0.000 0.508 94 G N -0.174 108.730 108.800 0.174 0.000 2.356 94 G HA2 0.602 4.563 3.960 0.002 0.000 0.294 94 G HA3 0.602 4.563 3.960 0.002 0.000 0.294 94 G C -0.924 174.201 174.900 0.375 0.000 1.423 94 G CA 0.296 45.622 45.100 0.377 0.000 0.806 94 G HN 1.256 nan 8.290 nan 0.000 0.527 95 T N -1.347 113.575 114.554 0.615 0.000 2.885 95 T HA 0.648 4.999 4.350 0.002 0.000 0.322 95 T C 0.657 175.695 174.700 0.563 0.000 1.387 95 T CA 0.605 62.957 62.100 0.420 0.000 1.041 95 T CB 1.166 70.185 68.868 0.251 0.000 1.287 95 T HN 1.659 nan 8.240 nan 0.000 0.491 96 G N 1.870 110.746 108.800 0.127 0.000 2.699 96 G HA2 0.492 4.453 3.960 0.002 0.000 0.246 96 G HA3 0.492 4.453 3.960 0.002 0.000 0.246 96 G C 0.240 175.156 174.900 0.026 0.000 1.219 96 G CA 0.336 45.270 45.100 -0.277 0.000 0.866 96 G HN 1.171 nan 8.290 nan 0.000 0.572 97 S N -1.068 114.517 115.700 -0.192 0.000 2.900 97 S HA 0.727 5.198 4.470 0.002 0.000 0.320 97 S C -0.655 173.857 174.600 -0.146 0.000 1.130 97 S CA -0.816 57.266 58.200 -0.197 0.000 0.863 97 S CB 2.361 65.202 63.200 -0.599 0.000 1.295 97 S HN 0.923 nan 8.310 nan 0.000 0.596 98 N N 1.142 119.750 118.700 -0.155 0.000 3.507 98 N HA 0.205 4.946 4.740 0.002 0.000 0.212 98 N C -1.758 173.690 175.510 -0.103 0.000 1.340 98 N CA -0.057 52.944 53.050 -0.082 0.000 0.844 98 N CB 0.757 39.197 38.487 -0.077 0.000 1.647 98 N HN 0.933 nan 8.380 nan 0.000 0.694 99 E N 0.108 120.246 120.200 -0.103 0.000 2.427 99 E HA 0.361 4.712 4.350 0.002 0.000 0.279 99 E C -1.327 175.264 176.600 -0.014 0.000 1.120 99 E CA -0.663 55.695 56.400 -0.070 0.000 0.869 99 E CB 0.447 30.067 29.700 -0.133 0.000 1.393 99 E HN 0.299 nan 8.360 nan 0.000 0.443 100 T N -1.837 112.740 114.554 0.037 0.000 2.945 100 T HA 0.572 4.923 4.350 0.002 0.000 0.286 100 T C 1.536 176.305 174.700 0.116 0.000 1.025 100 T CA -0.757 61.398 62.100 0.091 0.000 1.039 100 T CB 0.787 69.725 68.868 0.117 0.000 1.068 100 T HN 0.481 nan 8.240 nan 0.000 0.497 101 I N 0.849 121.525 120.570 0.178 0.000 2.226 101 I HA -0.161 4.010 4.170 0.002 0.000 0.245 101 I C 2.471 178.718 176.117 0.217 0.000 1.100 101 I CA 1.115 62.591 61.300 0.292 0.000 1.374 101 I CB -0.332 37.838 38.000 0.284 0.000 1.057 101 I HN 0.575 nan 8.210 nan 0.000 0.413 102 M N 0.059 119.747 119.600 0.146 0.000 2.202 102 M HA -0.196 4.285 4.480 0.002 0.000 0.262 102 M C 1.933 178.296 176.300 0.105 0.000 1.063 102 M CA 1.815 57.181 55.300 0.109 0.000 1.097 102 M CB -1.069 31.582 32.600 0.084 0.000 1.382 102 M HN 0.321 nan 8.290 nan 0.000 0.413 103 E N -0.315 119.949 120.200 0.106 0.000 2.340 103 E HA 0.245 4.597 4.350 0.002 0.000 0.198 103 E C 0.587 177.245 176.600 0.095 0.000 0.961 103 E CA -0.073 56.379 56.400 0.085 0.000 0.905 103 E CB 0.241 29.979 29.700 0.063 0.000 0.884 103 E HN 0.354 nan 8.360 nan 0.000 0.491 104 A N 1.784 124.678 122.820 0.123 0.000 2.498 104 A HA 0.428 4.749 4.320 0.002 0.000 0.239 104 A C 0.312 178.012 177.584 0.194 0.000 1.068 104 A CA 0.090 52.192 52.037 0.108 0.000 0.766 104 A CB 0.183 19.175 19.000 -0.014 0.000 1.003 104 A HN 0.218 nan 8.150 nan 0.000 0.497 105 A N 1.986 124.890 122.820 0.141 0.000 2.407 105 A HA 0.383 4.704 4.320 0.002 0.000 0.248 105 A C 0.830 178.589 177.584 0.293 0.000 1.082 105 A CA -0.054 52.083 52.037 0.166 0.000 0.785 105 A CB 0.028 19.087 19.000 0.099 0.000 1.020 105 A HN 0.848 nan 8.150 nan 0.000 0.489 106 D N 1.181 121.729 120.400 0.247 0.000 2.149 106 D HA -0.174 4.467 4.640 0.002 0.000 0.194 106 D C 1.537 178.008 176.300 0.285 0.000 1.001 106 D CA 2.140 56.300 54.000 0.267 0.000 0.849 106 D CB -0.088 40.783 40.800 0.118 0.000 0.939 106 D HN 0.746 nan 8.370 nan 0.000 0.449 107 E N 0.287 120.605 120.200 0.196 0.000 2.153 107 E HA -0.137 4.214 4.350 0.002 0.000 0.194 107 E C 1.876 178.609 176.600 0.221 0.000 0.988 107 E CA 0.790 57.296 56.400 0.177 0.000 0.811 107 E CB -0.059 29.709 29.700 0.113 0.000 0.746 107 E HN 0.267 nan 8.360 nan 0.000 0.466 108 K N -0.501 120.015 120.400 0.193 0.000 2.031 108 K HA -0.142 4.179 4.320 0.002 0.000 0.205 108 K C 1.630 178.409 176.600 0.299 0.000 1.049 108 K CA 1.193 57.586 56.287 0.176 0.000 0.939 108 K CB -0.213 32.302 32.500 0.026 0.000 0.717 108 K HN 0.122 nan 8.250 nan 0.000 0.438 109 W N 1.533 122.961 121.300 0.214 0.000 2.304 109 W HA -0.255 4.406 4.660 0.002 0.000 0.315 109 W C 2.556 179.235 176.519 0.267 0.000 1.233 109 W CA 1.637 59.107 57.345 0.208 0.000 1.261 109 W CB -0.627 28.887 29.460 0.091 0.000 1.150 109 W HN 0.314 nan 8.180 nan 0.000 0.494 110 Q N -0.208 119.860 119.800 0.447 0.000 2.124 110 Q HA -0.226 4.115 4.340 0.002 0.000 0.202 110 Q C 2.022 178.231 176.000 0.349 0.000 0.977 110 Q CA 1.966 57.981 55.803 0.353 0.000 0.850 110 Q CB -0.942 27.943 28.738 0.245 0.000 0.901 110 Q HN 0.384 nan 8.270 nan 0.000 0.429 111 F N -0.619 119.423 119.950 0.153 0.000 2.095 111 F HA -0.241 4.288 4.527 0.002 0.000 0.298 111 F C 1.369 177.102 175.800 -0.112 0.000 1.104 111 F CA 1.667 59.655 58.000 -0.021 0.000 1.232 111 F CB -0.274 38.655 39.000 -0.118 0.000 0.987 111 F HN 0.160 nan 8.300 nan 0.000 0.475 112 Y N -0.928 119.499 120.300 0.211 0.000 2.314 112 Y HA -0.217 4.334 4.550 0.001 0.000 0.293 112 Y C 2.459 178.351 175.900 -0.013 0.000 1.129 112 Y CA 1.375 59.452 58.100 -0.038 0.000 1.201 112 Y CB -0.893 37.602 38.460 0.058 0.000 0.999 112 Y HN 0.348 nan 8.280 nan 0.000 0.541 113 W N 1.791 123.167 121.300 0.127 0.000 2.335 113 W HA -0.229 4.431 4.660 0.000 0.000 0.311 113 W C 1.453 177.940 176.519 -0.054 0.000 1.213 113 W CA 1.899 59.283 57.345 0.065 0.000 1.274 113 W CB 0.035 29.555 29.460 0.100 0.000 1.148 113 W HN 0.124 nan 8.180 nan 0.000 0.498 114 E N 0.708 120.860 120.200 -0.079 0.000 2.051 114 E HA -0.236 4.115 4.350 0.002 0.000 0.192 114 E C 2.053 178.427 176.600 -0.377 0.000 0.991 114 E CA 1.428 57.658 56.400 -0.283 0.000 0.799 114 E CB -1.021 28.558 29.700 -0.202 0.000 0.748 114 E HN 0.329 nan 8.360 nan 0.000 0.449 115 L N 0.346 121.292 121.223 -0.460 0.000 2.044 115 L HA -0.110 4.231 4.340 0.002 0.000 0.205 115 L C 1.969 178.686 176.870 -0.255 0.000 1.075 115 L CA 1.957 56.514 54.840 -0.471 0.000 0.747 115 L CB -0.469 41.138 42.059 -0.754 0.000 0.903 115 L HN 0.141 nan 8.230 nan 0.000 0.435 116 H N -2.728 116.243 119.070 -0.165 0.000 2.486 116 H HA 0.120 4.677 4.556 0.002 0.000 0.287 116 H C 1.791 176.989 175.328 -0.217 0.000 1.010 116 H CA 0.786 56.765 56.048 -0.116 0.000 1.324 116 H CB 0.671 30.416 29.762 -0.029 0.000 1.446 116 H HN 0.203 nan 8.280 nan 0.000 0.537 117 V N -0.021 119.725 119.914 -0.280 0.000 2.721 117 V HA -0.091 4.030 4.120 0.002 0.000 0.236 117 V C 1.949 177.596 176.094 -0.745 0.000 1.116 117 V CA 0.558 62.501 62.300 -0.595 0.000 1.148 117 V CB 0.050 31.290 31.823 -0.972 0.000 0.886 117 V HN 0.298 nan 8.190 nan 0.000 0.490 118 M N 0.608 119.728 119.600 -0.801 0.000 2.296 118 M HA 0.006 4.487 4.480 0.002 0.000 0.265 118 M C 2.367 178.422 176.300 -0.407 0.000 1.064 118 M CA 1.748 56.667 55.300 -0.636 0.000 1.109 118 M CB -1.472 30.808 32.600 -0.534 0.000 1.396 118 M HN 0.405 nan 8.290 nan 0.000 0.430 119 A N 0.560 123.185 122.820 -0.324 0.000 1.917 119 A HA -0.085 4.236 4.320 0.002 0.000 0.219 119 A C 2.439 179.924 177.584 -0.164 0.000 1.182 119 A CA 2.364 54.280 52.037 -0.202 0.000 0.633 119 A CB -0.868 18.040 19.000 -0.154 0.000 0.819 119 A HN 0.479 nan 8.150 nan 0.000 0.448 120 A N -0.867 121.833 122.820 -0.201 0.000 1.929 120 A HA 0.125 4.446 4.320 0.002 0.000 0.216 120 A C 2.208 179.688 177.584 -0.173 0.000 1.176 120 A CA 1.454 53.457 52.037 -0.058 0.000 0.628 120 A CB -0.798 18.261 19.000 0.099 0.000 0.816 120 A HN 0.366 nan 8.150 nan 0.000 0.444 121 V N 0.270 119.805 119.914 -0.631 0.000 2.287 121 V HA -0.300 3.821 4.120 0.002 0.000 0.248 121 V C 2.657 178.668 176.094 -0.138 0.000 1.053 121 V CA 2.408 64.393 62.300 -0.526 0.000 1.027 121 V CB -0.822 30.657 31.823 -0.573 0.000 0.646 121 V HN 0.536 nan 8.190 nan 0.000 0.447 122 R N -0.561 119.846 120.500 -0.155 0.000 2.090 122 R HA 0.009 4.350 4.340 0.002 0.000 0.228 122 R C 2.282 178.564 176.300 -0.031 0.000 1.110 122 R CA 1.074 57.126 56.100 -0.080 0.000 0.973 122 R CB -0.357 29.885 30.300 -0.097 0.000 0.869 122 R HN 0.403 nan 8.270 nan 0.000 0.440 123 L N 0.232 121.441 121.223 -0.023 0.000 2.093 123 L HA -0.119 4.222 4.340 0.002 0.000 0.208 123 L C 2.643 179.541 176.870 0.047 0.000 1.085 123 L CA 1.132 55.978 54.840 0.010 0.000 0.755 123 L CB -0.485 41.579 42.059 0.009 0.000 0.904 123 L HN 0.227 nan 8.230 nan 0.000 0.435 124 A N 0.008 122.892 122.820 0.107 0.000 1.877 124 A HA -0.201 4.120 4.320 0.002 0.000 0.216 124 A C 2.407 180.042 177.584 0.086 0.000 1.186 124 A CA 1.424 53.544 52.037 0.138 0.000 0.620 124 A CB -0.467 18.705 19.000 0.286 0.000 0.822 124 A HN 0.285 nan 8.150 nan 0.000 0.443 125 R N -1.045 119.499 120.500 0.074 0.000 2.091 125 R HA -0.129 4.212 4.340 0.002 0.000 0.238 125 R C 2.345 178.661 176.300 0.027 0.000 1.136 125 R CA 1.279 57.407 56.100 0.046 0.000 0.959 125 R CB -0.559 29.758 30.300 0.029 0.000 0.856 125 R HN 0.554 nan 8.270 nan 0.000 0.437 126 G N 0.257 109.069 108.800 0.020 0.000 2.408 126 G HA2 -0.133 3.828 3.960 0.002 0.000 0.215 126 G HA3 -0.133 3.828 3.960 0.002 0.000 0.215 126 G C 1.350 176.258 174.900 0.013 0.000 1.156 126 G CA 0.192 45.299 45.100 0.011 0.000 0.793 126 G HN 0.137 nan 8.290 nan 0.000 0.535 127 L N -0.008 121.224 121.223 0.015 0.000 2.515 127 L HA 0.172 4.513 4.340 0.002 0.000 0.223 127 L C 2.696 179.570 176.870 0.007 0.000 1.079 127 L CA -0.146 54.699 54.840 0.008 0.000 0.857 127 L CB 0.177 42.236 42.059 -0.001 0.000 1.050 127 L HN 0.003 nan 8.230 nan 0.000 0.476 128 V N 1.157 121.080 119.914 0.015 0.000 2.332 128 V HA -0.173 3.949 4.120 0.002 0.000 0.248 128 V C -0.231 175.867 176.094 0.006 0.000 1.055 128 V CA 2.109 64.416 62.300 0.011 0.000 1.038 128 V CB -1.245 30.590 31.823 0.020 0.000 0.651 128 V HN 0.310 nan 8.190 nan 0.000 0.450 129 P HA -0.129 nan 4.420 nan 0.000 0.215 129 P C 1.692 178.996 177.300 0.006 0.000 1.157 129 P CA 1.918 65.023 63.100 0.007 0.000 0.868 129 P CB -0.315 31.390 31.700 0.009 0.000 0.788 130 G N -0.951 107.853 108.800 0.007 0.000 2.394 130 G HA2 -0.238 3.723 3.960 0.002 0.000 0.215 130 G HA3 -0.238 3.723 3.960 0.002 0.000 0.215 130 G C 1.564 176.465 174.900 0.002 0.000 1.165 130 G CA 0.707 45.812 45.100 0.008 0.000 0.784 130 G HN 0.195 nan 8.290 nan 0.000 0.535 131 M N 0.092 119.688 119.600 -0.006 0.000 2.080 131 M HA -0.057 4.424 4.480 0.002 0.000 0.260 131 M C 2.621 178.913 176.300 -0.012 0.000 1.068 131 M CA 1.782 57.072 55.300 -0.016 0.000 1.109 131 M CB -0.148 32.438 32.600 -0.023 0.000 1.342 131 M HN 0.279 nan 8.290 nan 0.000 0.405 132 R N 0.096 120.591 120.500 -0.008 0.000 2.096 132 R HA -0.190 4.151 4.340 0.002 0.000 0.240 132 R C 1.968 178.266 176.300 -0.004 0.000 1.139 132 R CA 1.996 58.092 56.100 -0.006 0.000 0.952 132 R CB -0.514 29.784 30.300 -0.003 0.000 0.854 132 R HN 0.498 nan 8.270 nan 0.000 0.436 133 A N 0.811 123.631 122.820 -0.000 0.000 2.019 133 A HA -0.123 4.198 4.320 0.002 0.000 0.219 133 A C 1.992 179.577 177.584 0.002 0.000 1.164 133 A CA 1.313 53.352 52.037 0.002 0.000 0.644 133 A CB -0.325 18.679 19.000 0.006 0.000 0.805 133 A HN 0.389 nan 8.150 nan 0.000 0.449 134 R N -1.535 118.964 120.500 -0.000 0.000 2.313 134 R HA 0.210 4.551 4.340 0.002 0.000 0.199 134 R C 1.234 177.530 176.300 -0.006 0.000 0.958 134 R CA 0.570 56.669 56.100 -0.001 0.000 1.047 134 R CB -0.021 30.277 30.300 -0.004 0.000 0.955 134 R HN 0.670 nan 8.270 nan 0.000 0.481 135 G N -0.633 108.163 108.800 -0.007 0.000 2.179 135 G HA2 -0.119 3.842 3.960 0.002 0.000 0.220 135 G HA3 -0.119 3.842 3.960 0.002 0.000 0.220 135 G C 0.337 175.229 174.900 -0.014 0.000 0.990 135 G CA -0.431 44.664 45.100 -0.009 0.000 0.646 135 G HN 0.755 nan 8.290 nan 0.000 0.517 136 G N -2.007 106.782 108.800 -0.018 0.000 2.334 136 G HA2 0.652 4.613 3.960 0.002 0.000 0.315 136 G HA3 0.652 4.613 3.960 0.002 0.000 0.315 136 G C 0.379 175.260 174.900 -0.033 0.000 1.284 136 G CA 1.076 46.162 45.100 -0.023 0.000 0.985 136 G HN 2.463 nan 8.290 nan 0.000 0.504 137 G N -1.842 106.935 108.800 -0.038 0.000 2.323 137 G HA2 0.801 4.762 3.960 0.002 0.000 0.291 137 G HA3 0.801 4.762 3.960 0.002 0.000 0.291 137 G C -0.873 173.998 174.900 -0.050 0.000 1.278 137 G CA 1.015 46.084 45.100 -0.051 0.000 0.860 137 G HN 2.465 nan 8.290 nan 0.000 0.504 138 A N -0.614 122.171 122.820 -0.058 0.000 2.414 138 A HA 0.872 5.193 4.320 0.002 0.000 0.306 138 A C -0.955 176.598 177.584 -0.052 0.000 1.054 138 A CA -0.540 51.470 52.037 -0.045 0.000 0.724 138 A CB 1.206 20.188 19.000 -0.030 0.000 1.267 138 A HN 0.954 nan 8.150 nan 0.000 0.418 139 I N 2.973 123.513 120.570 -0.050 0.000 2.498 139 I HA 0.442 4.613 4.170 0.002 0.000 0.290 139 I C -1.050 174.996 176.117 -0.117 0.000 1.032 139 I CA -0.608 60.633 61.300 -0.098 0.000 1.073 139 I CB 1.868 39.805 38.000 -0.106 0.000 1.251 139 I HN 0.403 nan 8.210 nan 0.000 0.426 140 I N 4.685 125.172 120.570 -0.139 0.000 2.569 140 I HA 0.375 4.546 4.170 0.002 0.000 0.296 140 I C -0.629 175.352 176.117 -0.227 0.000 1.028 140 I CA -0.775 60.485 61.300 -0.067 0.000 1.082 140 I CB 1.677 39.777 38.000 0.168 0.000 1.264 140 I HN 0.543 nan 8.210 nan 0.000 0.429 141 H N 3.276 122.413 119.070 0.112 0.000 2.511 141 H HA 0.278 4.835 4.556 0.002 0.000 0.328 141 H C 0.008 175.409 175.328 0.121 0.000 1.044 141 H CA -0.480 55.636 56.048 0.113 0.000 1.212 141 H CB 1.134 30.942 29.762 0.077 0.000 1.428 141 H HN 0.333 nan 8.280 nan 0.000 0.483 142 N N 2.905 121.771 118.700 0.277 0.000 2.482 142 N HA 0.197 4.938 4.740 0.002 0.000 0.242 142 N C -0.068 175.510 175.510 0.113 0.000 1.100 142 N CA -0.095 53.119 53.050 0.273 0.000 0.946 142 N CB 0.512 39.199 38.487 0.334 0.000 1.227 142 N HN 0.736 nan 8.380 nan 0.000 0.508 143 A N 2.701 125.535 122.820 0.024 0.000 2.901 143 A HA 0.588 4.909 4.320 0.002 0.000 0.212 143 A C 0.359 177.890 177.584 -0.089 0.000 2.026 143 A CA 0.464 52.450 52.037 -0.085 0.000 0.806 143 A CB -0.437 18.494 19.000 -0.115 0.000 1.353 143 A HN 0.711 nan 8.150 nan 0.000 0.496 144 S N -3.291 112.352 115.700 -0.096 0.000 2.735 144 S HA 0.134 4.605 4.470 0.002 0.000 0.279 144 S C 0.238 174.835 174.600 -0.005 0.000 0.989 144 S CA 0.048 58.245 58.200 -0.005 0.000 0.883 144 S CB -0.450 62.790 63.200 0.067 0.000 1.117 144 S HN 1.098 nan 8.310 nan 0.000 0.458 145 I N 2.097 122.718 120.570 0.085 0.000 2.423 145 I HA -0.098 4.073 4.170 0.002 0.000 0.254 145 I C 1.990 178.200 176.117 0.155 0.000 1.151 145 I CA 1.931 63.351 61.300 0.200 0.000 1.421 145 I CB -0.183 37.931 38.000 0.191 0.000 1.079 145 I HN 0.752 nan 8.210 nan 0.000 0.431 146 C N 1.069 120.438 119.300 0.116 0.000 2.449 146 C HA 0.032 4.493 4.460 0.002 0.000 0.283 146 C C 2.934 177.942 174.990 0.031 0.000 1.453 146 C CA 0.643 59.716 59.018 0.092 0.000 1.779 146 C CB -1.720 26.140 27.740 0.200 0.000 1.779 146 C HN 0.679 nan 8.230 nan 0.000 0.546 147 A N 0.672 123.489 122.820 -0.005 0.000 2.067 147 A HA -0.001 4.320 4.320 0.002 0.000 0.219 147 A C 2.127 179.735 177.584 0.040 0.000 1.158 147 A CA 2.165 54.185 52.037 -0.028 0.000 0.661 147 A CB -0.296 18.663 19.000 -0.069 0.000 0.801 147 A HN 0.662 nan 8.150 nan 0.000 0.452 148 V N -4.406 115.568 119.914 0.101 0.000 3.484 148 V HA 0.263 4.384 4.120 0.002 0.000 0.252 148 V C 0.663 176.805 176.094 0.080 0.000 1.282 148 V CA 0.569 62.935 62.300 0.111 0.000 1.104 148 V CB -0.193 31.740 31.823 0.183 0.000 0.868 148 V HN 0.400 nan 8.190 nan 0.000 0.457 149 Q N 2.765 122.617 119.800 0.086 0.000 2.523 149 Q HA 0.463 4.804 4.340 0.002 0.000 0.251 149 Q C -2.810 173.223 176.000 0.054 0.000 1.033 149 Q CA -2.201 53.637 55.803 0.059 0.000 0.746 149 Q CB 2.070 30.835 28.738 0.046 0.000 1.189 149 Q HN 0.433 nan 8.270 nan 0.000 0.508 150 P HA 0.090 nan 4.420 nan 0.000 0.279 150 P C -0.625 176.684 177.300 0.015 0.000 1.239 150 P CA -0.115 63.006 63.100 0.034 0.000 0.789 150 P CB 1.159 32.886 31.700 0.045 0.000 0.933 151 L N 4.233 125.404 121.223 -0.087 0.000 2.305 151 L HA 0.189 4.530 4.340 0.002 0.000 0.281 151 L C 2.106 178.814 176.870 -0.271 0.000 1.085 151 L CA -0.701 54.016 54.840 -0.205 0.000 0.813 151 L CB 0.542 42.297 42.059 -0.506 0.000 1.157 151 L HN 0.604 nan 8.230 nan 0.000 0.436 152 W N 3.400 124.659 121.300 -0.068 0.000 2.325 152 W HA -0.277 4.384 4.660 0.002 0.000 0.299 152 W C 1.474 177.993 176.519 -0.001 0.000 1.215 152 W CA 1.211 58.563 57.345 0.012 0.000 1.244 152 W CB -1.082 28.442 29.460 0.107 0.000 1.140 152 W HN 0.732 nan 8.180 nan 0.000 0.523 153 Y N 2.315 121.991 120.300 -1.040 0.000 2.546 153 Y HA 0.206 4.757 4.550 0.002 0.000 0.287 153 Y C 0.794 176.407 175.900 -0.477 0.000 1.158 153 Y CA 0.814 58.281 58.100 -1.055 0.000 1.307 153 Y CB -1.064 36.486 38.460 -1.518 0.000 1.036 153 Y HN 0.211 nan 8.280 nan 0.000 0.532 154 E N 0.733 120.570 120.200 -0.605 0.000 4.129 154 E HA 0.238 4.589 4.350 0.002 0.000 0.222 154 E C -2.507 173.944 176.600 -0.248 0.000 1.179 154 E CA -2.042 54.115 56.400 -0.405 0.000 1.334 154 E CB 0.844 30.236 29.700 -0.514 0.000 1.202 154 E HN 0.096 nan 8.360 nan 0.000 0.428 155 P HA -0.189 nan 4.420 nan 0.000 0.216 155 P C 1.473 178.669 177.300 -0.173 0.000 1.153 155 P CA 1.073 64.125 63.100 -0.081 0.000 0.858 155 P CB 0.226 31.939 31.700 0.022 0.000 0.789 156 I N -1.901 118.368 120.570 -0.502 0.000 2.226 156 I HA -0.264 3.907 4.170 0.002 0.000 0.245 156 I C 2.789 178.732 176.117 -0.289 0.000 1.100 156 I CA 1.495 62.363 61.300 -0.719 0.000 1.374 156 I CB -0.952 36.355 38.000 -1.155 0.000 1.057 156 I HN -0.128 nan 8.210 nan 0.000 0.413 157 Y N 2.555 122.602 120.300 -0.421 0.000 2.128 157 Y HA -0.303 4.248 4.550 0.002 0.000 0.284 157 Y C 2.453 178.312 175.900 -0.069 0.000 1.154 157 Y CA 1.854 59.849 58.100 -0.175 0.000 1.149 157 Y CB -0.314 38.028 38.460 -0.197 0.000 0.976 157 Y HN 0.202 nan 8.280 nan 0.000 0.505 158 N N -0.251 118.456 118.700 0.011 0.000 2.106 158 N HA -0.167 4.574 4.740 0.002 0.000 0.188 158 N C 2.012 177.518 175.510 -0.007 0.000 1.029 158 N CA 1.693 54.732 53.050 -0.019 0.000 0.848 158 N CB -0.760 37.743 38.487 0.026 0.000 1.007 158 N HN 0.305 nan 8.380 nan 0.000 0.423 159 V N 1.451 121.410 119.914 0.075 0.000 2.295 159 V HA -0.212 3.909 4.120 0.002 0.000 0.246 159 V C 2.568 178.762 176.094 0.167 0.000 1.049 159 V CA 2.270 64.669 62.300 0.165 0.000 1.024 159 V CB -1.115 30.919 31.823 0.352 0.000 0.648 159 V HN 0.545 nan 8.190 nan 0.000 0.447 160 T N -2.770 111.892 114.554 0.180 0.000 2.985 160 T HA -0.101 4.250 4.350 0.002 0.000 0.266 160 T C 1.853 176.602 174.700 0.082 0.000 1.076 160 T CA 0.656 62.909 62.100 0.256 0.000 1.135 160 T CB -0.158 68.965 68.868 0.424 0.000 0.890 160 T HN 0.251 nan 8.240 nan 0.000 0.480 161 K N 1.610 121.929 120.400 -0.135 0.000 2.103 161 K HA 0.294 4.615 4.320 0.002 0.000 0.204 161 K C 2.718 179.249 176.600 -0.115 0.000 1.052 161 K CA 1.188 57.313 56.287 -0.270 0.000 0.945 161 K CB -0.936 31.229 32.500 -0.559 0.000 0.722 161 K HN 0.493 nan 8.250 nan 0.000 0.443 162 A N 1.648 124.439 122.820 -0.049 0.000 1.908 162 A HA -0.134 4.187 4.320 0.002 0.000 0.218 162 A C 2.421 180.028 177.584 0.040 0.000 1.181 162 A CA 2.201 54.240 52.037 0.004 0.000 0.627 162 A CB -0.625 18.397 19.000 0.037 0.000 0.818 162 A HN 0.293 nan 8.150 nan 0.000 0.445 163 A N -0.576 122.299 122.820 0.092 0.000 1.902 163 A HA -0.029 4.293 4.320 0.002 0.000 0.217 163 A C 2.129 179.770 177.584 0.095 0.000 1.181 163 A CA 1.743 53.870 52.037 0.151 0.000 0.623 163 A CB -0.629 18.554 19.000 0.305 0.000 0.818 163 A HN 0.729 nan 8.150 nan 0.000 0.443 164 L N -0.632 120.612 121.223 0.035 0.000 2.012 164 L HA -0.148 4.193 4.340 0.002 0.000 0.210 164 L C 2.473 179.327 176.870 -0.026 0.000 1.073 164 L CA 2.632 57.467 54.840 -0.007 0.000 0.748 164 L CB -0.524 41.508 42.059 -0.045 0.000 0.891 164 L HN 0.537 nan 8.230 nan 0.000 0.431 165 M N -1.713 117.863 119.600 -0.040 0.000 2.117 165 M HA -0.256 4.225 4.480 0.002 0.000 0.262 165 M C 2.239 178.504 176.300 -0.059 0.000 1.065 165 M CA 2.272 57.534 55.300 -0.064 0.000 1.114 165 M CB -0.102 32.460 32.600 -0.063 0.000 1.361 165 M HN 0.481 nan 8.290 nan 0.000 0.408 166 M N 0.106 119.699 119.600 -0.012 0.000 2.117 166 M HA -0.159 4.322 4.480 0.002 0.000 0.262 166 M C 1.760 178.046 176.300 -0.024 0.000 1.065 166 M CA 1.774 57.071 55.300 -0.006 0.000 1.114 166 M CB -0.909 31.715 32.600 0.040 0.000 1.361 166 M HN 0.407 nan 8.290 nan 0.000 0.408 167 F N -0.024 119.853 119.950 -0.121 0.000 2.063 167 F HA -0.283 4.244 4.527 0.001 0.000 0.298 167 F C 2.564 178.217 175.800 -0.244 0.000 1.109 167 F CA 2.252 60.146 58.000 -0.177 0.000 1.212 167 F CB -1.267 37.595 39.000 -0.230 0.000 0.973 167 F HN 0.315 nan 8.300 nan 0.000 0.480 168 S N -0.235 115.151 115.700 -0.524 0.000 2.365 168 S HA -0.324 4.147 4.470 0.002 0.000 0.225 168 S C 2.172 176.581 174.600 -0.319 0.000 1.039 168 S CA 1.968 59.863 58.200 -0.508 0.000 1.033 168 S CB -0.551 62.524 63.200 -0.208 0.000 0.887 168 S HN 0.432 nan 8.310 nan 0.000 0.447 169 K N 0.719 120.983 120.400 -0.227 0.000 2.057 169 K HA -0.059 4.262 4.320 0.002 0.000 0.206 169 K C 2.245 178.735 176.600 -0.183 0.000 1.050 169 K CA 2.272 58.461 56.287 -0.164 0.000 0.935 169 K CB -1.062 31.369 32.500 -0.114 0.000 0.715 169 K HN 0.621 nan 8.250 nan 0.000 0.439 170 T N -0.903 113.517 114.554 -0.224 0.000 2.857 170 T HA -0.113 4.238 4.350 0.002 0.000 0.266 170 T C 1.817 176.364 174.700 -0.255 0.000 1.048 170 T CA 1.060 63.045 62.100 -0.192 0.000 1.139 170 T CB -0.445 68.348 68.868 -0.124 0.000 0.874 170 T HN 0.150 nan 8.240 nan 0.000 0.455 171 L N 2.005 122.945 121.223 -0.472 0.000 2.046 171 L HA 0.208 4.549 4.340 0.002 0.000 0.208 171 L C 2.901 179.642 176.870 -0.215 0.000 1.077 171 L CA 1.738 56.326 54.840 -0.421 0.000 0.747 171 L CB -1.298 40.347 42.059 -0.690 0.000 0.896 171 L HN 0.371 nan 8.230 nan 0.000 0.432 172 A N -1.011 121.694 122.820 -0.192 0.000 1.903 172 A HA -0.309 4.012 4.320 0.002 0.000 0.219 172 A C 2.355 179.877 177.584 -0.103 0.000 1.191 172 A CA 2.863 54.828 52.037 -0.121 0.000 0.638 172 A CB -1.463 17.471 19.000 -0.109 0.000 0.823 172 A HN 0.637 nan 8.150 nan 0.000 0.451 173 T N -2.722 111.769 114.554 -0.104 0.000 2.985 173 T HA -0.038 4.313 4.350 0.002 0.000 0.266 173 T C 1.678 176.339 174.700 -0.065 0.000 1.076 173 T CA 1.330 63.383 62.100 -0.078 0.000 1.135 173 T CB -0.166 68.661 68.868 -0.068 0.000 0.890 173 T HN 0.634 nan 8.240 nan 0.000 0.480 174 E N 1.180 121.337 120.200 -0.072 0.000 2.107 174 E HA -0.080 4.271 4.350 0.002 0.000 0.191 174 E C 1.994 178.569 176.600 -0.042 0.000 0.982 174 E CA 1.361 57.731 56.400 -0.051 0.000 0.809 174 E CB 0.096 29.765 29.700 -0.050 0.000 0.756 174 E HN 0.586 nan 8.360 nan 0.000 0.459 175 V N -1.554 118.329 119.914 -0.050 0.000 3.578 175 V HA 0.127 4.248 4.120 0.002 0.000 0.290 175 V C 1.839 177.910 176.094 -0.038 0.000 1.376 175 V CA -0.017 62.261 62.300 -0.037 0.000 1.083 175 V CB 0.197 32.001 31.823 -0.032 0.000 0.911 175 V HN 0.130 nan 8.190 nan 0.000 0.433 176 I N 2.931 123.472 120.570 -0.048 0.000 2.335 176 I HA -0.194 3.977 4.170 0.002 0.000 0.251 176 I C 2.518 178.613 176.117 -0.036 0.000 1.129 176 I CA 2.235 63.506 61.300 -0.049 0.000 1.402 176 I CB -0.373 37.588 38.000 -0.066 0.000 1.069 176 I HN 0.573 nan 8.210 nan 0.000 0.424 177 K N -0.488 119.895 120.400 -0.030 0.000 2.211 177 K HA -0.178 4.143 4.320 0.002 0.000 0.204 177 K C 0.760 177.350 176.600 -0.016 0.000 1.047 177 K CA 1.771 58.045 56.287 -0.020 0.000 0.935 177 K CB -0.547 31.943 32.500 -0.016 0.000 0.728 177 K HN 0.308 nan 8.250 nan 0.000 0.452 178 D N 1.281 121.670 120.400 -0.018 0.000 2.325 178 D HA -0.036 4.605 4.640 0.002 0.000 0.234 178 D C -0.212 176.077 176.300 -0.017 0.000 1.122 178 D CA 0.158 54.149 54.000 -0.015 0.000 0.850 178 D CB -0.281 40.511 40.800 -0.013 0.000 0.921 178 D HN 0.308 nan 8.370 nan 0.000 0.513 179 N N 0.504 119.192 118.700 -0.020 0.000 2.725 179 N HA -0.202 4.539 4.740 0.002 0.000 0.249 179 N C -1.095 174.399 175.510 -0.027 0.000 1.103 179 N CA 0.365 53.402 53.050 -0.021 0.000 0.707 179 N CB -1.463 37.015 38.487 -0.015 0.000 1.043 179 N HN 0.298 nan 8.380 nan 0.000 0.553 180 I N 0.901 121.452 120.570 -0.030 0.000 2.362 180 I HA 0.295 4.466 4.170 0.002 0.000 0.289 180 I C 0.361 176.455 176.117 -0.039 0.000 0.994 180 I CA -0.658 60.622 61.300 -0.033 0.000 1.158 180 I CB 1.411 39.394 38.000 -0.029 0.000 1.315 180 I HN -0.021 nan 8.210 nan 0.000 0.451 181 R N 5.391 125.868 120.500 -0.038 0.000 2.255 181 R HA 0.635 4.976 4.340 0.002 0.000 0.326 181 R C -1.105 175.178 176.300 -0.027 0.000 0.986 181 R CA -0.700 55.376 56.100 -0.039 0.000 0.847 181 R CB 2.091 32.371 30.300 -0.035 0.000 1.111 181 R HN 0.323 nan 8.270 nan 0.000 0.452 182 V N 4.041 123.938 119.914 -0.028 0.000 2.459 182 V HA 0.414 4.535 4.120 0.002 0.000 0.295 182 V C -0.138 175.963 176.094 0.011 0.000 1.029 182 V CA -0.767 61.529 62.300 -0.006 0.000 0.874 182 V CB 1.600 33.418 31.823 -0.009 0.000 0.985 182 V HN 0.805 nan 8.190 nan 0.000 0.438 183 N N 1.639 120.366 118.700 0.046 0.000 2.647 183 N HA 0.550 5.291 4.740 0.002 0.000 0.266 183 N C -1.549 174.001 175.510 0.065 0.000 1.373 183 N CA -0.365 52.711 53.050 0.042 0.000 0.807 183 N CB 2.359 40.920 38.487 0.124 0.000 1.513 183 N HN 0.686 nan 8.380 nan 0.000 0.505 184 C N 1.041 120.331 119.300 -0.017 0.000 2.507 184 C HA 0.731 5.192 4.460 0.002 0.000 0.319 184 C C -0.773 174.134 174.990 -0.139 0.000 1.208 184 C CA -0.446 58.551 59.018 -0.035 0.000 1.619 184 C CB -0.320 27.370 27.740 -0.083 0.000 2.230 184 C HN 0.593 nan 8.230 nan 0.000 0.492 185 I N 4.622 125.082 120.570 -0.183 0.000 2.509 185 I HA 0.393 4.564 4.170 0.002 0.000 0.293 185 I C -0.396 175.552 176.117 -0.282 0.000 1.020 185 I CA -0.277 60.827 61.300 -0.326 0.000 1.088 185 I CB 1.791 39.418 38.000 -0.621 0.000 1.267 185 I HN 0.704 nan 8.210 nan 0.000 0.430 186 N N 7.076 125.521 118.700 -0.424 0.000 2.696 186 N HA 0.339 5.080 4.740 0.002 0.000 0.246 186 N C -2.695 172.701 175.510 -0.190 0.000 1.057 186 N CA -1.373 51.441 53.050 -0.393 0.000 0.867 186 N CB 1.399 39.354 38.487 -0.887 0.000 1.141 186 N HN 0.237 nan 8.380 nan 0.000 0.517 187 P HA 0.152 nan 4.420 nan 0.000 0.274 187 P C 0.428 177.770 177.300 0.071 0.000 1.231 187 P CA -0.200 62.925 63.100 0.043 0.000 0.790 187 P CB 1.060 32.838 31.700 0.131 0.000 0.951 188 G N 1.282 110.113 108.800 0.052 0.000 2.975 188 G HA2 0.344 4.305 3.960 0.002 0.000 0.159 188 G HA3 0.344 4.305 3.960 0.002 0.000 0.159 188 G C -0.544 174.334 174.900 -0.036 0.000 1.525 188 G CA -0.723 44.381 45.100 0.007 0.000 1.075 188 G HN 0.391 nan 8.290 nan 0.000 0.574 189 L N 1.578 122.665 121.223 -0.228 0.000 2.369 189 L HA 0.280 4.621 4.340 0.002 0.000 0.279 189 L C -0.640 176.088 176.870 -0.237 0.000 1.108 189 L CA -0.171 54.354 54.840 -0.526 0.000 0.852 189 L CB 0.491 41.744 42.059 -1.343 0.000 1.169 189 L HN 0.149 nan 8.230 nan 0.000 0.452 190 I N 5.013 125.653 120.570 0.116 0.000 2.418 190 I HA 0.183 4.354 4.170 0.002 0.000 0.287 190 I C -0.096 176.297 176.117 0.460 0.000 1.008 190 I CA -0.900 60.568 61.300 0.280 0.000 1.104 190 I CB 1.762 39.912 38.000 0.251 0.000 1.264 190 I HN 0.389 nan 8.210 nan 0.000 0.438 191 L N 8.029 129.488 121.223 0.393 0.000 2.515 191 L HA 0.248 4.589 4.340 0.002 0.000 0.281 191 L C 0.545 177.560 176.870 0.241 0.000 1.131 191 L CA 0.692 55.657 54.840 0.209 0.000 0.905 191 L CB -0.315 41.759 42.059 0.025 0.000 1.246 191 L HN 0.845 nan 8.230 nan 0.000 0.463 192 T N 2.056 116.829 114.554 0.366 0.000 2.926 192 T HA 0.549 4.900 4.350 0.002 0.000 0.289 192 T C -1.937 172.881 174.700 0.196 0.000 1.054 192 T CA -1.797 60.458 62.100 0.259 0.000 1.015 192 T CB 1.315 70.343 68.868 0.266 0.000 1.167 192 T HN 0.199 nan 8.240 nan 0.000 0.526 193 P HA -0.105 nan 4.420 nan 0.000 0.216 193 P C 1.049 178.367 177.300 0.029 0.000 1.150 193 P CA 1.074 64.200 63.100 0.043 0.000 0.843 193 P CB 0.004 31.713 31.700 0.014 0.000 0.787 194 D N -2.321 118.090 120.400 0.019 0.000 2.178 194 D HA -0.139 4.502 4.640 0.002 0.000 0.201 194 D C 1.866 178.130 176.300 -0.061 0.000 0.980 194 D CA 0.902 54.862 54.000 -0.066 0.000 0.842 194 D CB -0.553 40.163 40.800 -0.139 0.000 0.948 194 D HN 0.267 nan 8.370 nan 0.000 0.472 195 W N 0.897 122.232 121.300 0.059 0.000 2.358 195 W HA -0.050 4.611 4.660 0.002 0.000 0.303 195 W C 2.373 178.923 176.519 0.053 0.000 1.208 195 W CA 0.365 57.765 57.345 0.092 0.000 1.274 195 W CB -0.291 29.234 29.460 0.108 0.000 1.138 195 W HN -0.058 nan 8.180 nan 0.000 0.515 196 I N 0.013 120.709 120.570 0.211 0.000 2.353 196 I HA -0.264 3.907 4.170 0.002 0.000 0.248 196 I C 2.285 178.355 176.117 -0.078 0.000 1.119 196 I CA 1.216 62.543 61.300 0.045 0.000 1.417 196 I CB -0.556 37.351 38.000 -0.154 0.000 1.078 196 I HN -0.072 nan 8.210 nan 0.000 0.421 197 K N 0.448 120.805 120.400 -0.071 0.000 2.009 197 K HA -0.157 4.164 4.320 0.002 0.000 0.210 197 K C 2.142 178.693 176.600 -0.082 0.000 1.049 197 K CA 2.056 58.282 56.287 -0.103 0.000 0.929 197 K CB -0.355 32.089 32.500 -0.093 0.000 0.714 197 K HN 0.281 nan 8.250 nan 0.000 0.440 198 T N 1.033 115.553 114.554 -0.055 0.000 2.788 198 T HA -0.149 4.202 4.350 0.002 0.000 0.268 198 T C 1.919 176.569 174.700 -0.082 0.000 1.044 198 T CA 1.360 63.413 62.100 -0.079 0.000 1.139 198 T CB -0.204 68.610 68.868 -0.091 0.000 0.867 198 T HN 0.332 nan 8.240 nan 0.000 0.454 199 A N 1.651 124.509 122.820 0.063 0.000 1.873 199 A HA -0.070 4.251 4.320 0.002 0.000 0.215 199 A C 2.280 179.883 177.584 0.032 0.000 1.186 199 A CA 1.441 53.525 52.037 0.079 0.000 0.616 199 A CB -0.397 18.894 19.000 0.485 0.000 0.823 199 A HN 0.422 nan 8.150 nan 0.000 0.442 200 K N -0.657 119.761 120.400 0.031 0.000 2.057 200 K HA -0.188 4.133 4.320 0.002 0.000 0.207 200 K C 2.143 178.710 176.600 -0.056 0.000 1.049 200 K CA 1.580 57.851 56.287 -0.026 0.000 0.931 200 K CB -0.094 32.290 32.500 -0.193 0.000 0.714 200 K HN 0.511 nan 8.250 nan 0.000 0.440 201 E N 1.386 121.531 120.200 -0.092 0.000 2.031 201 E HA -0.146 4.205 4.350 0.002 0.000 0.193 201 E C 1.729 178.264 176.600 -0.109 0.000 0.994 201 E CA 1.325 57.667 56.400 -0.096 0.000 0.800 201 E CB -0.265 29.373 29.700 -0.104 0.000 0.752 201 E HN 0.191 nan 8.360 nan 0.000 0.447 202 L N 0.186 121.300 121.223 -0.180 0.000 2.362 202 L HA -0.071 4.270 4.340 0.002 0.000 0.219 202 L C 1.787 178.564 176.870 -0.156 0.000 1.134 202 L CA 1.575 56.281 54.840 -0.223 0.000 0.807 202 L CB -0.375 41.403 42.059 -0.469 0.000 0.927 202 L HN 0.341 nan 8.230 nan 0.000 0.447 203 T N -4.674 109.820 114.554 -0.099 0.000 3.085 203 T HA 0.061 4.412 4.350 0.002 0.000 0.264 203 T C 1.487 176.196 174.700 0.016 0.000 1.019 203 T CA -0.335 61.761 62.100 -0.008 0.000 0.910 203 T CB 0.112 69.020 68.868 0.067 0.000 1.059 203 T HN 0.341 nan 8.240 nan 0.000 0.542 204 K N 1.340 121.736 120.400 -0.008 0.000 2.097 204 K HA -0.079 4.242 4.320 0.002 0.000 0.206 204 K C 0.832 177.436 176.600 0.006 0.000 1.049 204 K CA 1.525 57.812 56.287 0.000 0.000 0.933 204 K CB -0.217 32.272 32.500 -0.018 0.000 0.717 204 K HN 0.141 nan 8.250 nan 0.000 0.442 205 D N 1.047 121.448 120.400 0.002 0.000 2.342 205 D HA 0.003 4.644 4.640 0.002 0.000 0.221 205 D C -0.066 176.242 176.300 0.014 0.000 1.101 205 D CA 0.275 54.279 54.000 0.006 0.000 0.837 205 D CB 0.325 41.125 40.800 0.001 0.000 0.938 205 D HN 0.529 nan 8.370 nan 0.000 0.508 206 N N -1.373 117.340 118.700 0.021 0.000 2.301 206 N HA 0.199 4.940 4.740 0.002 0.000 0.247 206 N C 0.982 176.513 175.510 0.036 0.000 1.347 206 N CA 0.021 53.087 53.050 0.028 0.000 0.844 206 N CB 0.767 39.274 38.487 0.032 0.000 1.332 206 N HN -0.023 nan 8.380 nan 0.000 0.494 207 G N -1.236 107.587 108.800 0.038 0.000 2.318 207 G HA2 0.102 4.063 3.960 0.002 0.000 0.172 207 G HA3 0.102 4.063 3.960 0.002 0.000 0.172 207 G C 0.832 175.769 174.900 0.063 0.000 1.002 207 G CA 0.109 45.235 45.100 0.043 0.000 0.697 207 G HN 1.236 nan 8.290 nan 0.000 0.483 208 G N 0.139 108.986 108.800 0.078 0.000 2.187 208 G HA2 -0.274 3.687 3.960 0.002 0.000 0.261 208 G HA3 -0.274 3.687 3.960 0.002 0.000 0.261 208 G C 0.239 175.254 174.900 0.192 0.000 1.000 208 G CA 1.150 46.327 45.100 0.129 0.000 0.718 208 G HN 1.310 nan 8.290 nan 0.000 0.519 209 D N 0.946 121.415 120.400 0.116 0.000 2.600 209 D HA 0.163 4.804 4.640 0.002 0.000 0.226 209 D C 1.812 178.149 176.300 0.061 0.000 1.119 209 D CA -0.391 53.635 54.000 0.042 0.000 1.051 209 D CB -0.740 40.062 40.800 0.004 0.000 1.106 209 D HN 0.544 nan 8.370 nan 0.000 0.491 210 W N 2.381 123.715 121.300 0.057 0.000 2.402 210 W HA -0.067 4.593 4.660 0.002 0.000 0.286 210 W C 1.005 177.591 176.519 0.111 0.000 1.221 210 W CA 0.111 57.507 57.345 0.085 0.000 1.257 210 W CB -0.512 28.972 29.460 0.041 0.000 1.120 210 W HN 0.153 nan 8.180 nan 0.000 0.551 211 K N 0.913 120.757 120.400 -0.926 0.000 2.025 211 K HA -0.055 4.266 4.320 0.002 0.000 0.207 211 K C 2.705 179.124 176.600 -0.302 0.000 1.049 211 K CA 1.882 57.675 56.287 -0.823 0.000 0.933 211 K CB -0.873 31.068 32.500 -0.931 0.000 0.714 211 K HN 0.212 nan 8.250 nan 0.000 0.438 212 G N 0.415 109.097 108.800 -0.197 0.000 2.469 212 G HA2 -0.321 3.640 3.960 0.002 0.000 0.219 212 G HA3 -0.321 3.640 3.960 0.002 0.000 0.219 212 G C 1.422 176.334 174.900 0.020 0.000 1.150 212 G CA 1.121 46.181 45.100 -0.066 0.000 0.763 212 G HN 0.364 nan 8.290 nan 0.000 0.561 213 Y N 0.997 121.294 120.300 -0.006 0.000 2.200 213 Y HA 0.026 4.577 4.550 0.002 0.000 0.290 213 Y C 2.564 178.522 175.900 0.096 0.000 1.137 213 Y CA 1.275 59.416 58.100 0.068 0.000 1.163 213 Y CB -0.194 38.340 38.460 0.124 0.000 0.988 213 Y HN 0.115 nan 8.280 nan 0.000 0.518 214 L N -0.122 121.147 121.223 0.076 0.000 2.017 214 L HA -0.232 4.109 4.340 0.002 0.000 0.208 214 L C 2.570 179.438 176.870 -0.005 0.000 1.073 214 L CA 1.712 56.544 54.840 -0.013 0.000 0.745 214 L CB -0.709 41.270 42.059 -0.134 0.000 0.894 214 L HN 0.229 nan 8.230 nan 0.000 0.432 215 Q N 0.467 120.236 119.800 -0.052 0.000 2.096 215 Q HA -0.214 4.127 4.340 0.002 0.000 0.204 215 Q C 2.349 178.320 176.000 -0.048 0.000 0.982 215 Q CA 2.429 58.213 55.803 -0.032 0.000 0.850 215 Q CB -0.266 28.436 28.738 -0.061 0.000 0.901 215 Q HN 0.577 nan 8.270 nan 0.000 0.422 216 S N -1.631 114.010 115.700 -0.099 0.000 2.402 216 S HA -0.091 4.380 4.470 0.002 0.000 0.229 216 S C 1.991 176.503 174.600 -0.146 0.000 1.021 216 S CA 1.044 59.174 58.200 -0.117 0.000 0.974 216 S CB -0.715 62.411 63.200 -0.122 0.000 0.800 216 S HN 0.196 nan 8.310 nan 0.000 0.484 217 V N 2.825 122.624 119.914 -0.192 0.000 2.255 217 V HA -0.185 3.936 4.120 0.002 0.000 0.247 217 V C 3.207 179.267 176.094 -0.056 0.000 1.051 217 V CA 1.885 64.123 62.300 -0.104 0.000 1.018 217 V CB -1.601 30.188 31.823 -0.056 0.000 0.641 217 V HN 0.681 nan 8.190 nan 0.000 0.445 218 A N -0.022 122.788 122.820 -0.016 0.000 1.883 218 A HA -0.293 4.028 4.320 0.002 0.000 0.217 218 A C 1.979 179.528 177.584 -0.058 0.000 1.186 218 A CA 2.220 54.215 52.037 -0.069 0.000 0.624 218 A CB -0.801 18.220 19.000 0.036 0.000 0.822 218 A HN 0.565 nan 8.150 nan 0.000 0.444 219 D N -0.689 119.679 120.400 -0.053 0.000 2.149 219 D HA -0.157 4.484 4.640 0.002 0.000 0.198 219 D C 1.870 178.121 176.300 -0.082 0.000 0.990 219 D CA 1.377 55.343 54.000 -0.057 0.000 0.839 219 D CB -0.308 40.459 40.800 -0.056 0.000 0.948 219 D HN 0.668 nan 8.370 nan 0.000 0.460 220 E N -0.500 119.619 120.200 -0.135 0.000 2.158 220 E HA -0.136 4.215 4.350 0.002 0.000 0.191 220 E C 1.281 177.735 176.600 -0.242 0.000 0.982 220 E CA 0.773 57.040 56.400 -0.222 0.000 0.823 220 E CB 0.247 29.739 29.700 -0.347 0.000 0.766 220 E HN 0.415 nan 8.360 nan 0.000 0.468 221 H N -1.519 117.519 119.070 -0.054 0.000 2.788 221 H HA 0.356 4.913 4.556 0.002 0.000 0.262 221 H C -0.031 175.254 175.328 -0.071 0.000 0.968 221 H CA 0.675 56.691 56.048 -0.053 0.000 1.218 221 H CB 0.997 30.714 29.762 -0.075 0.000 1.443 221 H HN 0.019 nan 8.280 nan 0.000 0.478 222 A N 1.619 124.452 122.820 0.022 0.000 2.319 222 A HA 0.450 4.771 4.320 0.002 0.000 0.310 222 A C -1.891 175.680 177.584 -0.022 0.000 1.152 222 A CA -1.467 50.558 52.037 -0.020 0.000 0.783 222 A CB 1.449 20.403 19.000 -0.076 0.000 1.184 222 A HN -0.129 nan 8.150 nan 0.000 0.474 223 P HA -0.190 nan 4.420 nan 0.000 0.217 223 P C 1.265 178.556 177.300 -0.015 0.000 1.148 223 P CA 0.998 64.089 63.100 -0.015 0.000 0.834 223 P CB 0.186 31.878 31.700 -0.013 0.000 0.783 224 I N -1.089 119.471 120.570 -0.016 0.000 3.001 224 I HA -0.115 4.056 4.170 0.002 0.000 0.268 224 I C 0.362 176.473 176.117 -0.010 0.000 1.267 224 I CA 0.838 62.132 61.300 -0.010 0.000 1.472 224 I CB -0.369 37.627 38.000 -0.007 0.000 1.089 224 I HN -0.086 nan 8.210 nan 0.000 0.468 225 K N 1.349 121.738 120.400 -0.018 0.000 3.069 225 K HA -0.231 4.090 4.320 0.002 0.000 0.267 225 K C -0.224 176.380 176.600 0.007 0.000 1.082 225 K CA 0.836 57.114 56.287 -0.014 0.000 0.782 225 K CB -1.348 31.144 32.500 -0.013 0.000 1.230 225 K HN 0.616 nan 8.250 nan 0.000 0.488 226 R N -1.667 118.841 120.500 0.015 0.000 2.734 226 R HA 0.524 4.865 4.340 0.002 0.000 0.271 226 R C -0.848 175.503 176.300 0.086 0.000 1.021 226 R CA -1.119 55.030 56.100 0.081 0.000 0.893 226 R CB 0.580 30.921 30.300 0.069 0.000 1.244 226 R HN -0.151 nan 8.270 nan 0.000 0.464 227 F N 0.898 120.798 119.950 -0.084 0.000 2.406 227 F HA 0.517 5.045 4.527 0.002 0.000 0.327 227 F C 1.082 176.860 175.800 -0.037 0.000 1.153 227 F CA 0.244 58.186 58.000 -0.096 0.000 1.218 227 F CB 1.095 40.015 39.000 -0.134 0.000 1.215 227 F HN 0.779 nan 8.300 nan 0.000 0.570 228 A N 1.196 124.103 122.820 0.145 0.000 2.332 228 A HA 0.488 4.809 4.320 0.002 0.000 0.258 228 A C -0.034 177.644 177.584 0.158 0.000 1.087 228 A CA -0.255 51.858 52.037 0.126 0.000 0.802 228 A CB -0.113 18.946 19.000 0.098 0.000 1.042 228 A HN 0.782 nan 8.150 nan 0.000 0.489 229 S N 1.018 116.790 115.700 0.120 0.000 2.632 229 S HA 0.424 4.895 4.470 0.002 0.000 0.271 229 S C -2.131 172.539 174.600 0.116 0.000 1.260 229 S CA -0.967 57.301 58.200 0.114 0.000 1.010 229 S CB 0.857 64.110 63.200 0.088 0.000 0.965 229 S HN 0.404 nan 8.310 nan 0.000 0.534 230 P HA -0.083 nan 4.420 nan 0.000 0.220 230 P C 1.329 178.676 177.300 0.079 0.000 1.148 230 P CA 1.017 64.177 63.100 0.099 0.000 0.803 230 P CB 0.076 31.826 31.700 0.083 0.000 0.782 231 E N 0.344 120.587 120.200 0.071 0.000 2.072 231 E HA -0.217 4.134 4.350 0.002 0.000 0.191 231 E C 1.745 178.384 176.600 0.066 0.000 0.985 231 E CA 1.053 57.486 56.400 0.056 0.000 0.801 231 E CB -0.197 29.535 29.700 0.053 0.000 0.750 231 E HN 0.265 nan 8.360 nan 0.000 0.452 232 E N 0.299 120.547 120.200 0.080 0.000 2.058 232 E HA -0.223 4.128 4.350 0.002 0.000 0.194 232 E C 2.201 178.881 176.600 0.132 0.000 0.997 232 E CA 1.163 57.617 56.400 0.090 0.000 0.801 232 E CB -0.149 29.604 29.700 0.088 0.000 0.746 232 E HN 0.215 nan 8.360 nan 0.000 0.450 233 L N 0.975 122.291 121.223 0.154 0.000 2.046 233 L HA -0.115 4.226 4.340 0.002 0.000 0.208 233 L C 2.212 179.276 176.870 0.323 0.000 1.077 233 L CA 1.995 56.975 54.840 0.233 0.000 0.747 233 L CB -0.659 41.542 42.059 0.237 0.000 0.896 233 L HN 0.042 nan 8.230 nan 0.000 0.432 234 A N -0.284 122.649 122.820 0.188 0.000 1.948 234 A HA -0.261 4.060 4.320 0.002 0.000 0.220 234 A C 2.059 179.715 177.584 0.119 0.000 1.177 234 A CA 1.902 54.007 52.037 0.114 0.000 0.636 234 A CB -0.874 18.105 19.000 -0.034 0.000 0.815 234 A HN 0.646 nan 8.150 nan 0.000 0.449 235 N N -0.949 117.809 118.700 0.096 0.000 2.094 235 N HA -0.186 4.555 4.740 0.002 0.000 0.191 235 N C 1.433 176.993 175.510 0.084 0.000 1.023 235 N CA 1.608 54.683 53.050 0.043 0.000 0.857 235 N CB -0.610 37.891 38.487 0.024 0.000 1.013 235 N HN 0.604 nan 8.380 nan 0.000 0.426 236 F N 0.243 120.227 119.950 0.057 0.000 2.186 236 F HA -0.058 4.470 4.527 0.001 0.000 0.299 236 F C 1.901 177.706 175.800 0.008 0.000 1.090 236 F CA 0.901 58.913 58.000 0.019 0.000 1.307 236 F CB -0.172 38.793 39.000 -0.059 0.000 1.019 236 F HN -0.108 nan 8.300 nan 0.000 0.489 237 F N -0.686 119.382 119.950 0.196 0.000 2.134 237 F HA -0.241 4.287 4.527 0.001 0.000 0.299 237 F C 2.280 178.051 175.800 -0.048 0.000 1.097 237 F CA 1.397 59.453 58.000 0.094 0.000 1.264 237 F CB -1.000 38.008 39.000 0.013 0.000 1.001 237 F HN -0.273 nan 8.300 nan 0.000 0.479 238 V N -0.398 119.464 119.914 -0.087 0.000 2.295 238 V HA -0.316 3.805 4.120 0.002 0.000 0.246 238 V C 2.096 178.180 176.094 -0.016 0.000 1.049 238 V CA 1.899 64.028 62.300 -0.283 0.000 1.024 238 V CB -0.803 30.802 31.823 -0.363 0.000 0.648 238 V HN 0.332 nan 8.190 nan 0.000 0.447 239 F N 0.214 120.073 119.950 -0.151 0.000 2.102 239 F HA -0.178 4.350 4.527 0.002 0.000 0.298 239 F C 2.129 177.844 175.800 -0.141 0.000 1.105 239 F CA 1.662 59.548 58.000 -0.191 0.000 1.239 239 F CB -0.304 38.477 39.000 -0.365 0.000 0.991 239 F HN -0.010 nan 8.300 nan 0.000 0.474 240 L N -0.576 120.540 121.223 -0.179 0.000 2.131 240 L HA -0.273 4.068 4.340 0.002 0.000 0.210 240 L C 2.002 178.795 176.870 -0.129 0.000 1.092 240 L CA 1.203 55.928 54.840 -0.192 0.000 0.759 240 L CB -0.779 41.303 42.059 0.037 0.000 0.903 240 L HN 0.302 nan 8.230 nan 0.000 0.435 241 C N -0.535 118.770 119.300 0.008 0.000 2.613 241 C HA 0.087 4.548 4.460 0.002 0.000 0.273 241 C C 1.697 176.688 174.990 0.002 0.000 1.304 241 C CA -0.357 58.706 59.018 0.076 0.000 1.702 241 C CB -1.389 26.535 27.740 0.305 0.000 1.792 241 C HN 0.515 nan 8.230 nan 0.000 0.588 242 S N 0.161 115.787 115.700 -0.123 0.000 2.730 242 S HA 0.304 4.775 4.470 0.002 0.000 0.284 242 S C 0.408 174.910 174.600 -0.163 0.000 1.153 242 S CA -0.395 57.729 58.200 -0.127 0.000 0.995 242 S CB 0.723 63.822 63.200 -0.170 0.000 1.058 242 S HN 0.458 nan 8.310 nan 0.000 0.552 243 E N -0.058 120.077 120.200 -0.109 0.000 2.516 243 E HA 0.020 4.371 4.350 0.002 0.000 0.199 243 E C 1.151 177.686 176.600 -0.109 0.000 1.069 243 E CA 0.105 56.452 56.400 -0.089 0.000 0.876 243 E CB 0.044 29.714 29.700 -0.049 0.000 0.843 243 E HN 0.380 nan 8.360 nan 0.000 0.530 244 R N -0.289 120.098 120.500 -0.188 0.000 2.312 244 R HA 0.169 4.510 4.340 0.002 0.000 0.205 244 R C 0.705 176.819 176.300 -0.311 0.000 0.904 244 R CA 0.190 56.184 56.100 -0.177 0.000 1.052 244 R CB 0.693 30.948 30.300 -0.075 0.000 1.014 244 R HN -0.063 nan 8.270 nan 0.000 0.503 245 A N 1.248 123.812 122.820 -0.426 0.000 3.041 245 A HA 0.162 4.483 4.320 0.002 0.000 0.307 245 A C 0.916 178.427 177.584 -0.122 0.000 1.116 245 A CA -0.419 51.396 52.037 -0.369 0.000 1.001 245 A CB -0.247 18.376 19.000 -0.629 0.000 1.112 245 A HN 0.148 nan 8.150 nan 0.000 0.556 246 T N -3.800 110.731 114.554 -0.039 0.000 3.148 246 T HA 0.010 4.361 4.350 0.002 0.000 0.253 246 T C 0.867 175.634 174.700 0.112 0.000 1.134 246 T CA 0.827 62.936 62.100 0.015 0.000 1.051 246 T CB -0.422 68.460 68.868 0.024 0.000 0.959 246 T HN 0.418 nan 8.240 nan 0.000 0.525 247 Y N 1.583 121.876 120.300 -0.012 0.000 2.531 247 Y HA 0.454 5.005 4.550 0.002 0.000 0.249 247 Y C 0.321 176.252 175.900 0.051 0.000 1.168 247 Y CA -1.175 56.937 58.100 0.019 0.000 1.226 247 Y CB 0.545 39.021 38.460 0.027 0.000 1.177 247 Y HN 0.075 nan 8.280 nan 0.000 0.527 248 S N 1.069 116.819 115.700 0.083 0.000 2.416 248 S HA 0.518 4.989 4.470 0.002 0.000 0.287 248 S C -0.685 173.928 174.600 0.022 0.000 1.139 248 S CA -0.324 57.951 58.200 0.124 0.000 1.058 248 S CB 0.718 64.062 63.200 0.240 0.000 0.967 248 S HN -0.004 nan 8.310 nan 0.000 0.495 249 V N 2.073 121.957 119.914 -0.050 0.000 2.612 249 V HA 0.638 4.759 4.120 0.002 0.000 0.301 249 V C 0.766 176.801 176.094 -0.098 0.000 1.059 249 V CA -0.410 61.834 62.300 -0.093 0.000 0.886 249 V CB 1.182 32.905 31.823 -0.166 0.000 1.007 249 V HN 1.030 nan 8.190 nan 0.000 0.426 250 G N 3.848 112.594 108.800 -0.091 0.000 2.179 250 G HA2 -0.237 3.724 3.960 0.002 0.000 0.257 250 G HA3 -0.237 3.724 3.960 0.002 0.000 0.257 250 G C 0.278 175.088 174.900 -0.149 0.000 1.010 250 G CA 0.588 45.621 45.100 -0.111 0.000 0.736 250 G HN 0.745 nan 8.290 nan 0.000 0.513 251 S N -0.569 115.004 115.700 -0.211 0.000 2.687 251 S HA 0.827 5.298 4.470 0.002 0.000 0.283 251 S C 0.377 174.681 174.600 -0.493 0.000 1.170 251 S CA 0.136 58.091 58.200 -0.410 0.000 1.008 251 S CB 1.918 64.707 63.200 -0.684 0.000 1.026 251 S HN 1.588 nan 8.310 nan 0.000 0.541 252 A N 1.722 124.222 122.820 -0.533 0.000 2.311 252 A HA 0.676 4.997 4.320 0.002 0.000 0.306 252 A C -1.760 175.524 177.584 -0.502 0.000 1.189 252 A CA -0.501 51.271 52.037 -0.441 0.000 0.791 252 A CB 0.263 19.107 19.000 -0.260 0.000 1.172 252 A HN 0.680 nan 8.150 nan 0.000 0.481 253 Y N 1.591 121.734 120.300 -0.262 0.000 2.334 253 Y HA 0.528 5.079 4.550 0.002 0.000 0.336 253 Y C -0.425 175.190 175.900 -0.474 0.000 0.960 253 Y CA -0.972 56.980 58.100 -0.246 0.000 1.164 253 Y CB 1.118 39.428 38.460 -0.250 0.000 1.155 253 Y HN 0.602 nan 8.280 nan 0.000 0.478 254 F N 2.370 122.262 119.950 -0.097 0.000 2.396 254 F HA 0.501 5.030 4.527 0.002 0.000 0.343 254 F C 0.053 175.721 175.800 -0.221 0.000 1.104 254 F CA -0.677 57.242 58.000 -0.135 0.000 1.161 254 F CB 1.051 40.009 39.000 -0.069 0.000 1.146 254 F HN 0.063 nan 8.300 nan 0.000 0.522 255 V N 2.964 122.827 119.914 -0.084 0.000 2.383 255 V HA 0.201 4.322 4.120 0.002 0.000 0.264 255 V C -0.803 175.294 176.094 0.005 0.000 1.001 255 V CA -0.571 61.666 62.300 -0.105 0.000 0.828 255 V CB 0.710 32.403 31.823 -0.218 0.000 1.069 255 V HN 0.844 nan 8.190 nan 0.000 0.451 256 D N 1.255 121.678 120.400 0.039 0.000 2.562 256 D HA 0.217 4.858 4.640 0.002 0.000 0.246 256 D C 1.340 177.640 176.300 -0.000 0.000 1.347 256 D CA 0.426 54.446 54.000 0.034 0.000 0.800 256 D CB 0.501 41.357 40.800 0.093 0.000 1.111 256 D HN 0.632 nan 8.370 nan 0.000 0.508 257 G N 0.124 108.926 108.800 0.003 0.000 2.168 257 G HA2 -0.050 3.911 3.960 0.002 0.000 0.257 257 G HA3 -0.050 3.911 3.960 0.002 0.000 0.257 257 G C 1.286 176.178 174.900 -0.013 0.000 0.997 257 G CA 0.730 45.824 45.100 -0.010 0.000 0.708 257 G HN 1.490 nan 8.290 nan 0.000 0.520 258 G N -1.238 107.557 108.800 -0.009 0.000 2.175 258 G HA2 -0.269 3.692 3.960 0.002 0.000 0.244 258 G HA3 -0.269 3.692 3.960 0.002 0.000 0.244 258 G C 1.091 175.977 174.900 -0.022 0.000 0.982 258 G CA 1.359 46.449 45.100 -0.017 0.000 0.641 258 G HN 1.369 nan 8.290 nan 0.000 0.527 259 M N -0.378 119.211 119.600 -0.018 0.000 2.213 259 M HA 0.183 4.664 4.480 0.002 0.000 0.263 259 M C 1.317 177.606 176.300 -0.018 0.000 1.062 259 M CA 0.980 56.274 55.300 -0.009 0.000 1.105 259 M CB -0.058 32.529 32.600 -0.022 0.000 1.385 259 M HN 0.334 nan 8.290 nan 0.000 0.417 260 L N 2.378 123.566 121.223 -0.058 0.000 2.562 260 L HA -0.007 4.334 4.340 0.002 0.000 0.271 260 L C 0.708 177.514 176.870 -0.105 0.000 1.167 260 L CA 0.531 55.294 54.840 -0.129 0.000 0.917 260 L CB 0.357 42.215 42.059 -0.335 0.000 1.187 260 L HN 0.102 nan 8.230 nan 0.000 0.482 261 K N 2.246 122.604 120.400 -0.070 0.000 2.418 261 K HA 0.119 4.440 4.320 0.002 0.000 0.195 261 K C 0.568 177.132 176.600 -0.059 0.000 1.035 261 K CA 0.674 56.935 56.287 -0.045 0.000 1.003 261 K CB -0.414 32.080 32.500 -0.010 0.000 0.793 261 K HN 0.823 nan 8.250 nan 0.000 0.494 262 T N -2.397 112.102 114.554 -0.092 0.000 2.949 262 T HA 0.466 4.817 4.350 0.002 0.000 0.287 262 T C 0.760 175.390 174.700 -0.117 0.000 1.034 262 T CA -0.922 61.125 62.100 -0.087 0.000 1.018 262 T CB 1.461 70.285 68.868 -0.074 0.000 1.135 262 T HN -0.132 nan 8.240 nan 0.000 0.532 263 L N 0.000 121.173 121.223 -0.084 0.000 2.949 263 L HA 0.000 4.341 4.340 0.002 0.000 0.249 263 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 263 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502