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 1kic_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKNVVLDHAG NLDDFVAMVL LASNTEKVRL IGALCTDADC FVENGFNVTG DATA SEQUENCE KIMCLMHNNM NLPLFPIGKS AATAVNPFPK EWRCLAKNMD DMPILNIPEN DATA SEQUENCE VELWDKIKAE NEKYEGQQLL ADLVMNSEEK VTICVTGPLS NVAWCIDKYG DATA SEQUENCE EKFTSKVEEC VIMGGAVDVR GNVFLPSTDG TAEWNIYWDP ASAKTVFGCP DATA SEQUENCE GLRRIMFSLD STNTVPVRSP YVQRFGEQTN FLLSILVGTM WAMXXXXXXX DATA SEQUENCE XXXXXYYAWD ALTAAYVVDQ KVANVDPVPI DVVVDKQPNE GATVRTDAEN DATA SEQUENCE YPLTFVARNP EAEFFLDMLL RSARAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 3 K N 1.097 121.486 120.400 -0.018 0.000 2.156 3 K HA 0.610 4.931 4.320 0.001 0.000 0.250 3 K C -0.835 175.750 176.600 -0.026 0.000 0.955 3 K CA -0.898 55.376 56.287 -0.021 0.000 0.855 3 K CB 1.082 33.569 32.500 -0.022 0.000 1.101 3 K HN 0.506 nan 8.250 nan 0.000 0.434 4 N N 1.162 119.846 118.700 -0.027 0.000 2.497 4 N HA 0.174 4.915 4.740 0.001 0.000 0.268 4 N C -0.940 174.545 175.510 -0.041 0.000 1.171 4 N CA -0.231 52.799 53.050 -0.034 0.000 0.948 4 N CB 1.232 39.701 38.487 -0.029 0.000 1.069 4 N HN 0.353 nan 8.380 nan 0.000 0.460 5 V N 1.971 121.849 119.914 -0.060 0.000 2.841 5 V HA 0.421 4.542 4.120 0.001 0.000 0.310 5 V C -0.219 175.821 176.094 -0.090 0.000 1.090 5 V CA -0.835 61.428 62.300 -0.061 0.000 0.930 5 V CB 2.473 34.260 31.823 -0.061 0.000 1.014 5 V HN 0.258 nan 8.190 nan 0.000 0.425 6 V N 4.762 124.642 119.914 -0.056 0.000 2.495 6 V HA 0.506 4.627 4.120 0.001 0.000 0.298 6 V C -0.615 175.463 176.094 -0.026 0.000 1.031 6 V CA -0.659 61.608 62.300 -0.055 0.000 0.871 6 V CB 1.834 33.654 31.823 -0.005 0.000 0.988 6 V HN 0.674 nan 8.190 nan 0.000 0.432 7 L N 4.304 125.510 121.223 -0.028 0.000 2.264 7 L HA 0.631 4.972 4.340 0.001 0.000 0.289 7 L C -0.488 176.434 176.870 0.088 0.000 1.044 7 L CA 0.277 55.137 54.840 0.034 0.000 0.807 7 L CB 1.229 43.310 42.059 0.036 0.000 1.192 7 L HN 0.686 nan 8.230 nan 0.000 0.425 8 D N 3.767 124.211 120.400 0.074 0.000 2.461 8 D HA 0.310 4.951 4.640 0.001 0.000 0.240 8 D C -0.842 175.483 176.300 0.042 0.000 1.094 8 D CA -0.112 53.909 54.000 0.036 0.000 0.868 8 D CB 0.375 41.198 40.800 0.039 0.000 1.062 8 D HN 0.771 nan 8.370 nan 0.000 0.530 9 H N 0.468 119.507 119.070 -0.051 0.000 2.864 9 H HA 0.786 5.343 4.556 0.001 0.000 0.354 9 H C -0.694 174.545 175.328 -0.149 0.000 1.208 9 H CA -1.030 54.949 56.048 -0.115 0.000 1.191 9 H CB 1.627 31.289 29.762 -0.167 0.000 1.889 9 H HN 0.049 nan 8.280 nan 0.000 0.574 10 A N 0.169 122.943 122.820 -0.076 0.000 2.503 10 A HA 0.491 4.812 4.320 0.001 0.000 0.263 10 A C 1.526 179.035 177.584 -0.125 0.000 1.258 10 A CA -0.021 51.906 52.037 -0.183 0.000 0.936 10 A CB -1.083 17.753 19.000 -0.274 0.000 1.070 10 A HN 1.707 nan 8.150 nan 0.000 0.522 11 G N 0.083 108.897 108.800 0.023 0.000 2.160 11 G HA2 -0.275 3.686 3.960 0.001 0.000 0.251 11 G HA3 -0.275 3.686 3.960 0.001 0.000 0.251 11 G C 0.142 174.929 174.900 -0.187 0.000 1.008 11 G CA 0.387 45.397 45.100 -0.150 0.000 0.724 11 G HN 0.559 nan 8.290 nan 0.000 0.514 12 N N -0.712 117.820 118.700 -0.281 0.000 2.447 12 N HA 0.528 5.268 4.740 0.001 0.000 0.271 12 N C 2.060 177.526 175.510 -0.072 0.000 1.226 12 N CA -0.501 52.475 53.050 -0.124 0.000 0.980 12 N CB 0.710 39.088 38.487 -0.181 0.000 1.206 12 N HN 0.012 nan 8.380 nan 0.000 0.558 13 L N 0.047 121.328 121.223 0.096 0.000 2.042 13 L HA -0.169 4.172 4.340 0.001 0.000 0.210 13 L C 1.547 178.529 176.870 0.186 0.000 1.076 13 L CA 1.283 56.251 54.840 0.213 0.000 0.749 13 L CB -0.319 41.859 42.059 0.199 0.000 0.893 13 L HN 0.551 nan 8.230 nan 0.000 0.432 14 D N -0.065 120.438 120.400 0.171 0.000 2.269 14 D HA -0.144 4.497 4.640 0.001 0.000 0.208 14 D C 1.596 177.931 176.300 0.059 0.000 0.963 14 D CA 0.862 55.005 54.000 0.238 0.000 0.864 14 D CB 0.047 41.068 40.800 0.368 0.000 0.936 14 D HN 0.309 nan 8.370 nan 0.000 0.505 15 D N -1.254 119.059 120.400 -0.144 0.000 2.144 15 D HA -0.124 4.516 4.640 0.001 0.000 0.199 15 D C 1.583 177.622 176.300 -0.435 0.000 0.984 15 D CA 0.827 54.624 54.000 -0.340 0.000 0.834 15 D CB -0.175 40.288 40.800 -0.562 0.000 0.955 15 D HN 0.318 nan 8.370 nan 0.000 0.465 16 F N -0.060 119.812 119.950 -0.130 0.000 2.293 16 F HA -0.058 4.470 4.527 0.001 0.000 0.297 16 F C 2.219 177.943 175.800 -0.127 0.000 1.089 16 F CA 0.080 57.981 58.000 -0.165 0.000 1.377 16 F CB -0.044 38.877 39.000 -0.131 0.000 1.051 16 F HN -0.134 nan 8.300 nan 0.000 0.511 17 V N 0.010 119.962 119.914 0.064 0.000 2.427 17 V HA -0.269 3.852 4.120 0.001 0.000 0.248 17 V C 2.537 178.615 176.094 -0.027 0.000 1.051 17 V CA 1.693 63.964 62.300 -0.048 0.000 1.048 17 V CB -1.105 30.667 31.823 -0.085 0.000 0.666 17 V HN 0.348 nan 8.190 nan 0.000 0.456 18 A N -0.405 122.418 122.820 0.006 0.000 1.933 18 A HA -0.266 4.054 4.320 0.001 0.000 0.218 18 A C 2.274 179.841 177.584 -0.028 0.000 1.175 18 A CA 2.300 54.337 52.037 -0.000 0.000 0.628 18 A CB -0.500 18.495 19.000 -0.009 0.000 0.814 18 A HN 0.522 nan 8.150 nan 0.000 0.444 19 M N -0.351 119.222 119.600 -0.045 0.000 2.086 19 M HA -0.130 4.351 4.480 0.001 0.000 0.261 19 M C 1.926 178.222 176.300 -0.008 0.000 1.067 19 M CA 1.974 57.260 55.300 -0.024 0.000 1.116 19 M CB -0.228 32.380 32.600 0.013 0.000 1.348 19 M HN 0.202 nan 8.290 nan 0.000 0.407 20 V N 1.051 120.954 119.914 -0.018 0.000 2.332 20 V HA -0.304 3.817 4.120 0.001 0.000 0.248 20 V C 2.400 178.466 176.094 -0.047 0.000 1.055 20 V CA 1.769 64.045 62.300 -0.040 0.000 1.038 20 V CB -0.723 31.049 31.823 -0.085 0.000 0.651 20 V HN 0.533 nan 8.190 nan 0.000 0.450 21 L N -0.900 120.293 121.223 -0.051 0.000 1.989 21 L HA -0.215 4.126 4.340 0.001 0.000 0.211 21 L C 2.402 179.253 176.870 -0.032 0.000 1.071 21 L CA 1.708 56.522 54.840 -0.043 0.000 0.749 21 L CB -0.430 41.622 42.059 -0.011 0.000 0.890 21 L HN 0.303 nan 8.230 nan 0.000 0.431 22 L N -0.807 120.399 121.223 -0.029 0.000 1.994 22 L HA -0.205 4.136 4.340 0.001 0.000 0.208 22 L C 2.829 179.674 176.870 -0.041 0.000 1.071 22 L CA 1.322 56.139 54.840 -0.039 0.000 0.745 22 L CB -0.827 41.198 42.059 -0.057 0.000 0.892 22 L HN 0.245 nan 8.230 nan 0.000 0.431 23 A N 0.139 122.942 122.820 -0.027 0.000 1.972 23 A HA -0.189 4.132 4.320 0.001 0.000 0.219 23 A C 2.485 180.076 177.584 0.011 0.000 1.169 23 A CA 1.900 53.942 52.037 0.008 0.000 0.635 23 A CB -0.613 18.432 19.000 0.075 0.000 0.810 23 A HN 0.540 nan 8.150 nan 0.000 0.446 24 S N -0.330 115.364 115.700 -0.009 0.000 2.461 24 S HA 0.000 4.471 4.470 0.001 0.000 0.228 24 S C 0.776 175.361 174.600 -0.024 0.000 1.005 24 S CA 0.394 58.584 58.200 -0.017 0.000 0.942 24 S CB -0.353 62.823 63.200 -0.039 0.000 0.776 24 S HN 0.498 nan 8.310 nan 0.000 0.514 25 N N 2.919 121.602 118.700 -0.028 0.000 3.331 25 N HA 0.114 4.855 4.740 0.001 0.000 0.303 25 N C 0.881 176.380 175.510 -0.019 0.000 1.326 25 N CA 0.587 53.619 53.050 -0.030 0.000 1.207 25 N CB 0.862 39.328 38.487 -0.035 0.000 1.477 25 N HN 0.672 nan 8.380 nan 0.000 0.541 26 T N -3.041 111.507 114.554 -0.010 0.000 2.929 26 T HA -0.118 4.232 4.350 0.001 0.000 0.271 26 T C 1.585 176.282 174.700 -0.005 0.000 1.085 26 T CA 1.022 63.121 62.100 -0.002 0.000 1.125 26 T CB 0.074 68.948 68.868 0.010 0.000 0.874 26 T HN 0.126 nan 8.240 nan 0.000 0.494 27 E N 1.137 121.332 120.200 -0.009 0.000 2.152 27 E HA 0.027 4.378 4.350 0.001 0.000 0.192 27 E C 2.068 178.662 176.600 -0.009 0.000 0.983 27 E CA 1.032 57.427 56.400 -0.008 0.000 0.818 27 E CB -0.264 29.430 29.700 -0.009 0.000 0.758 27 E HN 0.665 nan 8.360 nan 0.000 0.467 28 K N -0.757 119.636 120.400 -0.013 0.000 2.335 28 K HA 0.216 4.537 4.320 0.001 0.000 0.195 28 K C 0.126 176.715 176.600 -0.019 0.000 1.058 28 K CA 0.182 56.460 56.287 -0.015 0.000 0.988 28 K CB 1.119 33.610 32.500 -0.015 0.000 0.880 28 K HN 0.038 nan 8.250 nan 0.000 0.513 29 V N 1.352 121.253 119.914 -0.021 0.000 2.588 29 V HA 0.389 4.510 4.120 0.001 0.000 0.304 29 V C -0.912 175.163 176.094 -0.031 0.000 1.042 29 V CA -1.038 61.245 62.300 -0.029 0.000 0.877 29 V CB 1.918 33.719 31.823 -0.037 0.000 0.996 29 V HN 0.030 nan 8.190 nan 0.000 0.425 30 R N 4.214 124.692 120.500 -0.036 0.000 2.247 30 R HA 0.471 4.812 4.340 0.001 0.000 0.329 30 R C -1.153 175.098 176.300 -0.081 0.000 1.014 30 R CA -0.774 55.306 56.100 -0.034 0.000 0.907 30 R CB 0.955 31.246 30.300 -0.015 0.000 1.146 30 R HN 0.585 nan 8.270 nan 0.000 0.499 31 L N 7.778 128.918 121.223 -0.137 0.000 2.342 31 L HA 0.191 4.532 4.340 0.001 0.000 0.285 31 L C 0.689 177.336 176.870 -0.372 0.000 1.095 31 L CA 0.304 54.953 54.840 -0.319 0.000 0.843 31 L CB 0.677 42.450 42.059 -0.475 0.000 1.201 31 L HN 0.770 nan 8.230 nan 0.000 0.445 32 I N 1.598 122.022 120.570 -0.243 0.000 3.883 32 I HA 0.610 4.781 4.170 0.001 0.000 0.326 32 I C 0.683 176.761 176.117 -0.065 0.000 1.283 32 I CA 0.162 61.403 61.300 -0.098 0.000 1.161 32 I CB -0.155 37.827 38.000 -0.031 0.000 1.012 32 I HN 0.596 nan 8.210 nan 0.000 0.421 33 G N 0.765 109.426 108.800 -0.231 0.000 2.355 33 G HA2 0.658 4.619 3.960 0.001 0.000 0.296 33 G HA3 0.658 4.619 3.960 0.001 0.000 0.296 33 G C -2.079 172.787 174.900 -0.056 0.000 1.507 33 G CA -0.161 44.931 45.100 -0.013 0.000 0.823 33 G HN 0.434 nan 8.290 nan 0.000 0.569 34 A N -0.273 122.646 122.820 0.165 0.000 2.515 34 A HA 0.948 5.269 4.320 0.001 0.000 0.298 34 A C -0.779 176.901 177.584 0.161 0.000 1.059 34 A CA -0.527 51.617 52.037 0.177 0.000 0.698 34 A CB 1.488 20.692 19.000 0.339 0.000 1.289 34 A HN 2.028 nan 8.150 nan 0.000 0.404 35 L N -0.881 120.392 121.223 0.083 0.000 2.388 35 L HA 0.922 5.263 4.340 0.001 0.000 0.264 35 L C -0.629 176.131 176.870 -0.183 0.000 0.998 35 L CA -0.741 54.107 54.840 0.013 0.000 0.817 35 L CB 1.644 43.695 42.059 -0.014 0.000 1.338 35 L HN 0.686 nan 8.230 nan 0.000 0.414 36 C N 1.244 120.442 119.300 -0.169 0.000 2.379 36 C HA 0.789 5.250 4.460 0.001 0.000 0.323 36 C C 0.241 175.137 174.990 -0.158 0.000 1.262 36 C CA 0.207 59.006 59.018 -0.364 0.000 1.581 36 C CB 1.409 29.066 27.740 -0.138 0.000 2.221 36 C HN 0.954 nan 8.230 nan 0.000 0.497 37 T N 3.446 117.879 114.554 -0.202 0.000 2.824 37 T HA 0.196 4.546 4.350 0.001 0.000 0.280 37 T C -0.116 174.546 174.700 -0.064 0.000 0.995 37 T CA 0.020 62.048 62.100 -0.119 0.000 1.009 37 T CB 1.174 69.913 68.868 -0.214 0.000 0.955 37 T HN 0.761 nan 8.240 nan 0.000 0.452 38 D N 2.207 122.650 120.400 0.072 0.000 2.848 38 D HA 0.330 4.970 4.640 0.001 0.000 0.232 38 D C 0.815 177.261 176.300 0.244 0.000 1.107 38 D CA -0.152 53.955 54.000 0.178 0.000 1.020 38 D CB -0.355 40.598 40.800 0.254 0.000 1.148 38 D HN 0.571 nan 8.370 nan 0.000 0.453 39 A N 1.007 123.844 122.820 0.027 0.000 2.417 39 A HA 0.133 4.454 4.320 0.001 0.000 0.224 39 A C 1.478 179.155 177.584 0.155 0.000 2.273 39 A CA -0.117 51.963 52.037 0.071 0.000 1.018 39 A CB -0.151 18.552 19.000 -0.495 0.000 1.400 39 A HN 0.230 nan 8.150 nan 0.000 0.580 40 D N -0.528 119.589 120.400 -0.471 0.000 2.371 40 D HA 0.132 4.773 4.640 0.001 0.000 0.234 40 D C 0.488 176.655 176.300 -0.222 0.000 1.049 40 D CA 0.969 54.597 54.000 -0.619 0.000 0.907 40 D CB -0.297 40.150 40.800 -0.588 0.000 0.891 40 D HN 0.621 nan 8.370 nan 0.000 0.531 41 C N -2.931 116.284 119.300 -0.142 0.000 3.336 41 C HA 0.624 5.085 4.460 0.001 0.000 0.339 41 C C -1.052 173.896 174.990 -0.069 0.000 1.468 41 C CA -1.422 57.551 59.018 -0.074 0.000 1.287 41 C CB 0.289 28.076 27.740 0.078 0.000 1.682 41 C HN -0.102 nan 8.230 nan 0.000 0.451 42 F N 1.463 121.484 119.950 0.119 0.000 2.391 42 F HA 0.429 4.957 4.527 0.001 0.000 0.359 42 F C 1.419 177.297 175.800 0.130 0.000 1.122 42 F CA -0.309 57.761 58.000 0.117 0.000 1.120 42 F CB 1.417 40.477 39.000 0.101 0.000 1.142 42 F HN 0.668 nan 8.300 nan 0.000 0.483 43 V N 4.742 124.840 119.914 0.306 0.000 2.357 43 V HA -0.345 3.775 4.120 0.001 0.000 0.257 43 V C 2.174 178.421 176.094 0.256 0.000 1.082 43 V CA 2.630 65.064 62.300 0.223 0.000 1.078 43 V CB -0.189 31.723 31.823 0.150 0.000 0.663 43 V HN 0.822 nan 8.190 nan 0.000 0.455 44 E N 0.103 120.446 120.200 0.239 0.000 2.033 44 E HA -0.274 4.077 4.350 0.001 0.000 0.199 44 E C 1.869 178.659 176.600 0.317 0.000 1.011 44 E CA 1.975 58.514 56.400 0.232 0.000 0.815 44 E CB -1.105 28.688 29.700 0.155 0.000 0.755 44 E HN 0.709 nan 8.360 nan 0.000 0.451 45 N N 1.258 120.133 118.700 0.293 0.000 2.188 45 N HA -0.071 4.670 4.740 0.001 0.000 0.184 45 N C 2.115 177.802 175.510 0.295 0.000 1.018 45 N CA 1.329 54.538 53.050 0.265 0.000 0.858 45 N CB -0.612 38.019 38.487 0.239 0.000 0.989 45 N HN 0.419 nan 8.380 nan 0.000 0.426 46 G N 0.753 109.768 108.800 0.359 0.000 2.440 46 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 46 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 46 G C 1.366 176.556 174.900 0.484 0.000 1.154 46 G CA 0.300 45.690 45.100 0.484 0.000 0.767 46 G HN 0.288 nan 8.290 nan 0.000 0.552 47 F N 2.011 122.114 119.950 0.254 0.000 2.102 47 F HA -0.060 4.468 4.527 0.001 0.000 0.298 47 F C 2.428 178.357 175.800 0.215 0.000 1.105 47 F CA 1.737 59.886 58.000 0.248 0.000 1.239 47 F CB -0.225 38.922 39.000 0.246 0.000 0.991 47 F HN 0.041 nan 8.300 nan 0.000 0.474 48 N N 0.488 119.361 118.700 0.289 0.000 2.120 48 N HA -0.146 4.594 4.740 0.001 0.000 0.188 48 N C 2.027 177.369 175.510 -0.281 0.000 1.024 48 N CA 1.673 54.785 53.050 0.104 0.000 0.852 48 N CB -0.541 38.114 38.487 0.280 0.000 1.003 48 N HN 0.259 nan 8.380 nan 0.000 0.424 49 V N 0.940 120.737 119.914 -0.196 0.000 2.427 49 V HA -0.171 3.950 4.120 0.001 0.000 0.248 49 V C 2.160 177.934 176.094 -0.532 0.000 1.051 49 V CA 1.618 63.642 62.300 -0.461 0.000 1.048 49 V CB -0.885 30.499 31.823 -0.731 0.000 0.666 49 V HN 0.331 nan 8.190 nan 0.000 0.456 50 T N 0.499 114.905 114.554 -0.247 0.000 2.684 50 T HA -0.141 4.210 4.350 0.001 0.000 0.267 50 T C 1.940 176.323 174.700 -0.529 0.000 1.036 50 T CA 1.676 63.701 62.100 -0.125 0.000 1.148 50 T CB -0.684 68.291 68.868 0.180 0.000 0.863 50 T HN 0.612 nan 8.240 nan 0.000 0.436 51 G N 1.490 109.644 108.800 -1.078 0.000 2.418 51 G HA2 -0.191 3.769 3.960 0.001 0.000 0.217 51 G HA3 -0.191 3.769 3.960 0.001 0.000 0.217 51 G C 1.613 175.646 174.900 -1.446 0.000 1.158 51 G CA 0.643 44.535 45.100 -2.012 0.000 0.771 51 G HN 0.431 nan 8.290 nan 0.000 0.545 52 K N -0.197 119.510 120.400 -1.154 0.000 2.097 52 K HA 0.079 4.399 4.320 0.001 0.000 0.206 52 K C 2.405 178.761 176.600 -0.407 0.000 1.049 52 K CA 0.740 56.648 56.287 -0.631 0.000 0.933 52 K CB -0.179 32.058 32.500 -0.438 0.000 0.717 52 K HN 0.329 nan 8.250 nan 0.000 0.442 53 I N 0.967 121.296 120.570 -0.401 0.000 2.202 53 I HA -0.271 3.900 4.170 0.001 0.000 0.242 53 I C 2.629 178.633 176.117 -0.189 0.000 1.091 53 I CA 1.007 62.155 61.300 -0.253 0.000 1.368 53 I CB -0.143 37.725 38.000 -0.220 0.000 1.058 53 I HN 0.233 nan 8.210 nan 0.000 0.410 54 M N 0.147 119.597 119.600 -0.249 0.000 2.108 54 M HA -0.275 4.206 4.480 0.001 0.000 0.261 54 M C 2.443 178.650 176.300 -0.156 0.000 1.066 54 M CA 2.011 57.184 55.300 -0.212 0.000 1.107 54 M CB -0.216 32.090 32.600 -0.490 0.000 1.356 54 M HN 0.355 nan 8.290 nan 0.000 0.406 55 C N 0.114 119.298 119.300 -0.194 0.000 2.457 55 C HA -0.096 4.365 4.460 0.001 0.000 0.278 55 C C 2.550 177.535 174.990 -0.007 0.000 1.309 55 C CA 0.566 59.547 59.018 -0.063 0.000 1.735 55 C CB -1.211 26.506 27.740 -0.039 0.000 1.992 55 C HN 0.709 nan 8.230 nan 0.000 0.493 56 L N 0.873 122.059 121.223 -0.061 0.000 2.012 56 L HA -0.146 4.195 4.340 0.001 0.000 0.210 56 L C 2.330 179.197 176.870 -0.006 0.000 1.073 56 L CA 2.112 56.929 54.840 -0.038 0.000 0.748 56 L CB -0.667 41.349 42.059 -0.071 0.000 0.891 56 L HN 0.309 nan 8.230 nan 0.000 0.431 57 M N -1.755 117.845 119.600 0.001 0.000 2.132 57 M HA -0.183 4.298 4.480 0.001 0.000 0.263 57 M C 2.366 178.704 176.300 0.063 0.000 1.065 57 M CA 1.782 57.100 55.300 0.031 0.000 1.122 57 M CB -0.701 31.924 32.600 0.043 0.000 1.365 57 M HN 0.409 nan 8.290 nan 0.000 0.411 58 H N 0.864 119.924 119.070 -0.016 0.000 2.387 58 H HA -0.093 4.463 4.556 0.001 0.000 0.299 58 H C 1.523 176.849 175.328 -0.002 0.000 1.099 58 H CA 1.696 57.741 56.048 -0.004 0.000 1.315 58 H CB 0.057 29.806 29.762 -0.021 0.000 1.380 58 H HN 0.257 nan 8.280 nan 0.000 0.513 59 N N -0.159 118.560 118.700 0.032 0.000 2.461 59 N HA -0.038 4.702 4.740 0.001 0.000 0.188 59 N C 0.261 175.741 175.510 -0.050 0.000 1.134 59 N CA 0.667 53.700 53.050 -0.029 0.000 0.878 59 N CB 0.113 38.616 38.487 0.027 0.000 0.972 59 N HN 0.553 nan 8.380 nan 0.000 0.456 60 N N -0.842 117.834 118.700 -0.040 0.000 2.168 60 N HA 0.209 4.949 4.740 0.001 0.000 0.216 60 N C -0.050 175.447 175.510 -0.022 0.000 1.259 60 N CA 0.015 53.049 53.050 -0.027 0.000 0.902 60 N CB 0.879 39.362 38.487 -0.007 0.000 1.079 60 N HN 0.161 nan 8.380 nan 0.000 0.507 61 M N -2.474 117.106 119.600 -0.033 0.000 2.813 61 M HA 0.469 4.950 4.480 0.001 0.000 0.270 61 M C -1.639 174.637 176.300 -0.040 0.000 1.267 61 M CA -0.960 54.328 55.300 -0.020 0.000 0.822 61 M CB 1.308 33.914 32.600 0.009 0.000 1.671 61 M HN -0.329 nan 8.290 nan 0.000 0.468 62 N N 1.941 120.629 118.700 -0.020 0.000 2.971 62 N HA 0.332 5.073 4.740 0.001 0.000 0.294 62 N C -1.856 173.676 175.510 0.036 0.000 1.210 62 N CA -0.108 52.934 53.050 -0.013 0.000 1.157 62 N CB -0.406 38.079 38.487 -0.003 0.000 1.450 62 N HN 0.635 nan 8.380 nan 0.000 0.527 63 L N 3.100 124.365 121.223 0.070 0.000 2.318 63 L HA 0.634 4.974 4.340 0.001 0.000 0.277 63 L C -2.501 174.544 176.870 0.292 0.000 1.008 63 L CA -2.020 52.917 54.840 0.161 0.000 0.846 63 L CB 1.399 43.560 42.059 0.170 0.000 1.220 63 L HN 0.166 nan 8.230 nan 0.000 0.423 64 P HA 0.148 nan 4.420 nan 0.000 0.269 64 P C -0.531 176.915 177.300 0.244 0.000 1.209 64 P CA -0.083 63.184 63.100 0.280 0.000 0.776 64 P CB 0.538 32.356 31.700 0.196 0.000 0.876 65 L N 3.256 124.491 121.223 0.020 0.000 2.473 65 L HA 0.299 4.639 4.340 0.001 0.000 0.268 65 L C 0.439 177.329 176.870 0.032 0.000 1.215 65 L CA 0.276 55.002 54.840 -0.190 0.000 0.823 65 L CB -0.380 41.488 42.059 -0.319 0.000 1.099 65 L HN 0.408 nan 8.230 nan 0.000 0.483 66 F N -0.079 119.883 119.950 0.019 0.000 2.645 66 F HA 0.715 5.243 4.527 0.001 0.000 0.310 66 F C -2.793 173.051 175.800 0.072 0.000 1.102 66 F CA -2.905 55.119 58.000 0.040 0.000 0.952 66 F CB 0.315 39.332 39.000 0.027 0.000 1.326 66 F HN 0.137 nan 8.300 nan 0.000 0.456 67 P HA 0.379 nan 4.420 nan 0.000 0.271 67 P C -0.854 176.599 177.300 0.256 0.000 1.216 67 P CA 0.151 63.373 63.100 0.204 0.000 0.776 67 P CB 1.569 33.207 31.700 -0.103 0.000 0.881 68 I N 1.556 122.308 120.570 0.304 0.000 2.447 68 I HA 0.491 4.661 4.170 0.001 0.000 0.287 68 I C 0.542 176.951 176.117 0.486 0.000 1.023 68 I CA -0.489 61.020 61.300 0.348 0.000 1.083 68 I CB 2.262 40.422 38.000 0.267 0.000 1.245 68 I HN 0.356 nan 8.210 nan 0.000 0.434 69 G N 4.833 113.832 108.800 0.331 0.000 2.482 69 G HA2 0.553 4.514 3.960 0.001 0.000 0.317 69 G HA3 0.553 4.514 3.960 0.001 0.000 0.317 69 G C -1.030 174.003 174.900 0.221 0.000 1.241 69 G CA -0.688 44.593 45.100 0.302 0.000 0.967 69 G HN 0.460 nan 8.290 nan 0.000 0.482 70 K N 1.193 121.656 120.400 0.105 0.000 2.258 70 K HA 0.367 4.688 4.320 0.001 0.000 0.284 70 K C 0.341 176.927 176.600 -0.023 0.000 1.051 70 K CA -0.238 56.056 56.287 0.011 0.000 0.923 70 K CB 1.594 34.007 32.500 -0.146 0.000 1.046 70 K HN 0.423 nan 8.250 nan 0.000 0.474 71 S N 1.651 117.332 115.700 -0.032 0.000 2.580 71 S HA 0.240 4.711 4.470 0.001 0.000 0.274 71 S C 0.857 175.425 174.600 -0.052 0.000 1.329 71 S CA -0.435 57.719 58.200 -0.075 0.000 1.036 71 S CB 1.040 64.195 63.200 -0.075 0.000 0.919 71 S HN 0.684 nan 8.310 nan 0.000 0.515 72 A N 3.458 126.218 122.820 -0.099 0.000 2.275 72 A HA 0.578 4.899 4.320 0.001 0.000 0.212 72 A C 1.033 178.618 177.584 0.001 0.000 1.201 72 A CA 0.320 52.325 52.037 -0.053 0.000 0.843 72 A CB -0.818 18.129 19.000 -0.089 0.000 0.873 72 A HN 1.191 nan 8.150 nan 0.000 0.492 73 A N 0.944 123.780 122.820 0.028 0.000 2.540 73 A HA 0.461 4.782 4.320 0.001 0.000 0.239 73 A C 0.793 178.522 177.584 0.241 0.000 1.061 73 A CA 0.858 52.980 52.037 0.141 0.000 0.758 73 A CB -0.339 18.799 19.000 0.230 0.000 0.991 73 A HN 0.796 nan 8.150 nan 0.000 0.502 74 T N -0.324 114.296 114.554 0.110 0.000 2.912 74 T HA 0.735 5.086 4.350 0.001 0.000 0.288 74 T C 0.005 174.423 174.700 -0.471 0.000 1.030 74 T CA -0.143 61.940 62.100 -0.028 0.000 1.020 74 T CB 1.598 70.433 68.868 -0.055 0.000 1.056 74 T HN 1.540 nan 8.240 nan 0.000 0.480 75 A N 1.688 123.965 122.820 -0.905 0.000 2.407 75 A HA 0.541 4.862 4.320 0.001 0.000 0.248 75 A C 1.231 178.279 177.584 -0.894 0.000 1.082 75 A CA -0.637 50.373 52.037 -1.713 0.000 0.785 75 A CB 0.115 18.130 19.000 -1.643 0.000 1.020 75 A HN 0.849 nan 8.150 nan 0.000 0.489 76 V N 1.825 121.232 119.914 -0.845 0.000 2.426 76 V HA 0.021 4.142 4.120 0.001 0.000 0.242 76 V C 0.416 176.197 176.094 -0.523 0.000 1.036 76 V CA 1.176 63.173 62.300 -0.505 0.000 1.044 76 V CB -0.409 31.180 31.823 -0.389 0.000 0.688 76 V HN 0.820 nan 8.190 nan 0.000 0.462 77 N N 0.434 118.729 118.700 -0.675 0.000 2.540 77 N HA 0.366 5.107 4.740 0.001 0.000 0.275 77 N C -2.972 172.272 175.510 -0.443 0.000 1.053 77 N CA -1.172 51.560 53.050 -0.530 0.000 0.876 77 N CB 2.002 39.960 38.487 -0.882 0.000 1.284 77 N HN 0.143 nan 8.380 nan 0.000 0.518 78 P HA 0.091 nan 4.420 nan 0.000 0.267 78 P C -0.103 177.255 177.300 0.096 0.000 1.200 78 P CA 0.231 63.276 63.100 -0.093 0.000 0.772 78 P CB 0.437 32.117 31.700 -0.034 0.000 0.855 79 F N 2.605 122.647 119.950 0.154 0.000 2.435 79 F HA 0.207 4.735 4.527 0.001 0.000 0.316 79 F C -1.350 174.032 175.800 -0.696 0.000 1.220 79 F CA -1.539 56.195 58.000 -0.444 0.000 1.241 79 F CB -0.527 38.098 39.000 -0.624 0.000 1.234 79 F HN 0.206 nan 8.300 nan 0.000 0.569 80 P HA 0.013 nan 4.420 nan 0.000 0.267 80 P C -0.145 176.758 177.300 -0.661 0.000 1.209 80 P CA -0.048 62.586 63.100 -0.777 0.000 0.763 80 P CB 0.481 31.561 31.700 -1.034 0.000 0.816 81 K N 3.452 123.658 120.400 -0.323 0.000 2.360 81 K HA -0.188 4.133 4.320 0.001 0.000 0.201 81 K C 0.785 177.266 176.600 -0.200 0.000 1.046 81 K CA 1.443 57.592 56.287 -0.231 0.000 0.945 81 K CB -0.257 32.194 32.500 -0.083 0.000 0.750 81 K HN 0.386 nan 8.250 nan 0.000 0.464 82 E N 1.018 121.081 120.200 -0.227 0.000 2.118 82 E HA -0.162 4.188 4.350 0.001 0.000 0.195 82 E C 1.091 177.708 176.600 0.028 0.000 0.992 82 E CA 1.405 57.756 56.400 -0.082 0.000 0.804 82 E CB -0.181 29.495 29.700 -0.041 0.000 0.741 82 E HN 0.737 nan 8.360 nan 0.000 0.458 83 W N -0.525 120.718 121.300 -0.095 0.000 2.300 83 W HA 0.466 5.127 4.660 0.001 0.000 0.366 83 W C 0.690 177.105 176.519 -0.173 0.000 0.913 83 W CA -0.718 56.559 57.345 -0.115 0.000 2.200 83 W CB -0.116 29.270 29.460 -0.123 0.000 1.182 83 W HN -0.107 nan 8.180 nan 0.000 0.586 84 R N 0.803 121.236 120.500 -0.111 0.000 2.112 84 R HA -0.010 4.330 4.340 0.001 0.000 0.216 84 R C 1.954 178.170 176.300 -0.141 0.000 1.080 84 R CA 1.601 57.573 56.100 -0.214 0.000 0.996 84 R CB -0.316 29.708 30.300 -0.460 0.000 0.902 84 R HN 0.219 nan 8.270 nan 0.000 0.449 85 C N 0.311 119.572 119.300 -0.065 0.000 2.449 85 C HA 0.311 4.771 4.460 0.001 0.000 0.322 85 C C 1.915 176.971 174.990 0.110 0.000 1.309 85 C CA -0.557 58.504 59.018 0.071 0.000 1.657 85 C CB -1.605 26.225 27.740 0.151 0.000 1.718 85 C HN 0.325 nan 8.230 nan 0.000 0.596 86 L N 0.795 122.083 121.223 0.108 0.000 2.217 86 L HA 0.000 4.341 4.340 0.001 0.000 0.211 86 L C 2.977 179.937 176.870 0.151 0.000 1.107 86 L CA 1.363 56.279 54.840 0.127 0.000 0.783 86 L CB -0.583 41.556 42.059 0.134 0.000 0.919 86 L HN 0.482 nan 8.230 nan 0.000 0.442 87 A N 0.242 123.177 122.820 0.190 0.000 2.015 87 A HA -0.208 4.113 4.320 0.001 0.000 0.219 87 A C 2.281 179.951 177.584 0.143 0.000 1.163 87 A CA 1.557 53.732 52.037 0.231 0.000 0.646 87 A CB -0.268 18.935 19.000 0.338 0.000 0.806 87 A HN 0.211 nan 8.150 nan 0.000 0.448 88 K N 1.182 121.673 120.400 0.152 0.000 2.097 88 K HA -0.092 4.229 4.320 0.001 0.000 0.205 88 K C 1.554 178.205 176.600 0.085 0.000 1.050 88 K CA 1.891 58.257 56.287 0.132 0.000 0.938 88 K CB -0.414 32.182 32.500 0.161 0.000 0.718 88 K HN 0.532 nan 8.250 nan 0.000 0.442 89 N N 0.020 118.768 118.700 0.080 0.000 2.142 89 N HA -0.119 4.621 4.740 0.001 0.000 0.186 89 N C 1.562 177.085 175.510 0.021 0.000 1.023 89 N CA 1.299 54.381 53.050 0.053 0.000 0.852 89 N CB -0.149 38.374 38.487 0.059 0.000 0.998 89 N HN 0.207 nan 8.380 nan 0.000 0.424 90 M N 1.117 120.721 119.600 0.007 0.000 2.213 90 M HA -0.107 4.373 4.480 0.001 0.000 0.263 90 M C 1.366 177.613 176.300 -0.089 0.000 1.062 90 M CA 1.038 56.301 55.300 -0.061 0.000 1.105 90 M CB -1.091 31.430 32.600 -0.131 0.000 1.385 90 M HN 0.006 nan 8.290 nan 0.000 0.417 91 D N 0.645 121.013 120.400 -0.054 0.000 2.263 91 D HA -0.153 4.488 4.640 0.001 0.000 0.208 91 D C 0.838 177.125 176.300 -0.022 0.000 0.971 91 D CA 1.024 54.998 54.000 -0.044 0.000 0.867 91 D CB 0.085 40.897 40.800 0.020 0.000 0.929 91 D HN 0.231 nan 8.370 nan 0.000 0.492 92 D N -0.894 119.500 120.400 -0.009 0.000 2.369 92 D HA 0.032 4.672 4.640 0.001 0.000 0.211 92 D C 0.352 176.644 176.300 -0.013 0.000 1.077 92 D CA -0.115 53.884 54.000 -0.001 0.000 0.842 92 D CB 0.093 40.902 40.800 0.016 0.000 0.947 92 D HN 0.205 nan 8.370 nan 0.000 0.509 93 M N 0.980 120.561 119.600 -0.031 0.000 2.245 93 M HA 0.098 4.579 4.480 0.001 0.000 0.344 93 M C -1.325 174.953 176.300 -0.036 0.000 1.170 93 M CA -1.736 53.543 55.300 -0.034 0.000 1.135 93 M CB 0.609 33.178 32.600 -0.053 0.000 1.574 93 M HN -0.257 nan 8.290 nan 0.000 0.452 94 P HA -0.163 nan 4.420 nan 0.000 0.216 94 P C 1.443 178.723 177.300 -0.034 0.000 1.153 94 P CA 1.125 64.210 63.100 -0.025 0.000 0.858 94 P CB -0.036 31.653 31.700 -0.019 0.000 0.789 95 I N -1.474 119.070 120.570 -0.043 0.000 2.567 95 I HA -0.128 4.042 4.170 0.001 0.000 0.257 95 I C 1.563 177.641 176.117 -0.066 0.000 1.184 95 I CA 1.418 62.687 61.300 -0.051 0.000 1.451 95 I CB -0.564 37.402 38.000 -0.057 0.000 1.089 95 I HN -0.152 nan 8.210 nan 0.000 0.441 96 L N 0.227 121.402 121.223 -0.080 0.000 2.628 96 L HA 0.216 4.557 4.340 0.001 0.000 0.229 96 L C 0.594 177.419 176.870 -0.074 0.000 1.137 96 L CA 0.079 54.856 54.840 -0.105 0.000 0.909 96 L CB -0.376 41.590 42.059 -0.154 0.000 1.137 96 L HN 0.186 nan 8.230 nan 0.000 0.470 97 N N 0.534 119.207 118.700 -0.044 0.000 2.433 97 N HA 0.309 5.049 4.740 0.001 0.000 0.270 97 N C -0.081 175.423 175.510 -0.010 0.000 1.354 97 N CA -0.054 52.985 53.050 -0.019 0.000 0.889 97 N CB 1.312 39.792 38.487 -0.011 0.000 1.285 97 N HN 0.185 nan 8.380 nan 0.000 0.503 98 I N 1.690 122.251 120.570 -0.016 0.000 2.533 98 I HA 0.082 4.253 4.170 0.001 0.000 0.284 98 I C -1.122 174.996 176.117 0.002 0.000 1.109 98 I CA -1.557 59.736 61.300 -0.010 0.000 1.412 98 I CB 1.111 39.101 38.000 -0.016 0.000 1.396 98 I HN -0.178 nan 8.210 nan 0.000 0.543 99 P HA -0.257 nan 4.420 nan 0.000 0.216 99 P C 1.192 178.503 177.300 0.019 0.000 1.154 99 P CA 1.465 64.572 63.100 0.013 0.000 0.865 99 P CB 0.021 31.726 31.700 0.008 0.000 0.789 100 E N -1.141 119.067 120.200 0.014 0.000 2.204 100 E HA -0.200 4.151 4.350 0.001 0.000 0.195 100 E C 1.436 178.056 176.600 0.033 0.000 0.990 100 E CA 1.109 57.521 56.400 0.020 0.000 0.821 100 E CB -0.821 28.887 29.700 0.013 0.000 0.750 100 E HN 0.262 nan 8.360 nan 0.000 0.477 101 N N 0.818 119.535 118.700 0.028 0.000 2.290 101 N HA -0.038 4.703 4.740 0.001 0.000 0.179 101 N C 2.005 177.556 175.510 0.069 0.000 1.016 101 N CA 1.086 54.157 53.050 0.035 0.000 0.871 101 N CB -0.023 38.464 38.487 0.001 0.000 0.987 101 N HN 0.085 nan 8.380 nan 0.000 0.431 102 V N 1.685 121.638 119.914 0.066 0.000 2.515 102 V HA -0.149 3.972 4.120 0.001 0.000 0.250 102 V C 2.356 178.521 176.094 0.119 0.000 1.058 102 V CA 1.387 63.757 62.300 0.117 0.000 1.064 102 V CB -0.499 31.373 31.823 0.082 0.000 0.675 102 V HN 0.349 nan 8.190 nan 0.000 0.461 103 E N 0.397 120.640 120.200 0.071 0.000 2.110 103 E HA -0.254 4.097 4.350 0.001 0.000 0.193 103 E C 2.131 178.762 176.600 0.053 0.000 0.988 103 E CA 1.399 57.827 56.400 0.046 0.000 0.804 103 E CB -0.147 29.571 29.700 0.030 0.000 0.745 103 E HN 0.467 nan 8.360 nan 0.000 0.458 104 L N 0.676 121.946 121.223 0.079 0.000 2.056 104 L HA -0.118 4.223 4.340 0.001 0.000 0.207 104 L C 2.079 179.027 176.870 0.130 0.000 1.078 104 L CA 1.961 56.852 54.840 0.084 0.000 0.749 104 L CB -0.925 41.191 42.059 0.094 0.000 0.901 104 L HN 0.430 nan 8.230 nan 0.000 0.433 105 W N 0.529 121.791 121.300 -0.064 0.000 2.358 105 W HA -0.238 4.422 4.660 0.001 0.000 0.303 105 W C 1.792 178.279 176.519 -0.053 0.000 1.208 105 W CA 1.322 58.618 57.345 -0.083 0.000 1.274 105 W CB 0.013 29.416 29.460 -0.096 0.000 1.138 105 W HN 0.270 nan 8.180 nan 0.000 0.515 106 D N 0.425 120.768 120.400 -0.095 0.000 2.178 106 D HA -0.174 4.467 4.640 0.001 0.000 0.201 106 D C 1.889 178.067 176.300 -0.204 0.000 0.980 106 D CA 1.518 55.390 54.000 -0.213 0.000 0.842 106 D CB -0.300 40.452 40.800 -0.080 0.000 0.948 106 D HN 0.299 nan 8.370 nan 0.000 0.472 107 K N 0.197 120.525 120.400 -0.121 0.000 2.228 107 K HA 0.041 4.362 4.320 0.001 0.000 0.202 107 K C 2.033 178.558 176.600 -0.125 0.000 1.051 107 K CA 0.537 56.767 56.287 -0.096 0.000 0.960 107 K CB 0.226 32.701 32.500 -0.042 0.000 0.743 107 K HN 0.314 nan 8.250 nan 0.000 0.458 108 I N -2.662 117.809 120.570 -0.164 0.000 4.018 108 I HA 0.123 4.294 4.170 0.001 0.000 0.337 108 I C 1.786 177.721 176.117 -0.303 0.000 1.327 108 I CA -0.013 61.195 61.300 -0.153 0.000 1.100 108 I CB 0.204 38.177 38.000 -0.045 0.000 1.025 108 I HN -0.124 nan 8.210 nan 0.000 0.396 109 K N 2.315 122.372 120.400 -0.571 0.000 2.097 109 K HA -0.078 4.242 4.320 0.001 0.000 0.206 109 K C 2.169 178.604 176.600 -0.276 0.000 1.049 109 K CA 1.559 57.403 56.287 -0.739 0.000 0.933 109 K CB -0.050 31.906 32.500 -0.907 0.000 0.717 109 K HN 0.487 nan 8.250 nan 0.000 0.442 110 A N 1.059 123.754 122.820 -0.209 0.000 1.933 110 A HA -0.199 4.121 4.320 0.001 0.000 0.218 110 A C 1.940 179.453 177.584 -0.119 0.000 1.175 110 A CA 1.888 53.846 52.037 -0.133 0.000 0.628 110 A CB -0.505 18.426 19.000 -0.115 0.000 0.814 110 A HN 0.498 nan 8.150 nan 0.000 0.444 111 E N 0.690 120.821 120.200 -0.115 0.000 2.106 111 E HA -0.143 4.208 4.350 0.001 0.000 0.192 111 E C 1.719 178.222 176.600 -0.162 0.000 0.984 111 E CA 1.635 57.956 56.400 -0.132 0.000 0.806 111 E CB -0.210 29.451 29.700 -0.065 0.000 0.750 111 E HN 0.600 nan 8.360 nan 0.000 0.458 112 N N 0.355 119.074 118.700 0.032 0.000 2.300 112 N HA -0.079 4.662 4.740 0.001 0.000 0.179 112 N C 1.306 176.991 175.510 0.292 0.000 1.016 112 N CA 0.798 54.031 53.050 0.306 0.000 0.876 112 N CB -0.034 38.751 38.487 0.497 0.000 0.979 112 N HN 0.345 nan 8.380 nan 0.000 0.432 113 E N 0.988 121.269 120.200 0.135 0.000 2.265 113 E HA -0.135 4.215 4.350 0.001 0.000 0.196 113 E C 1.570 178.112 176.600 -0.097 0.000 0.996 113 E CA 0.665 57.040 56.400 -0.042 0.000 0.832 113 E CB 0.099 29.753 29.700 -0.077 0.000 0.756 113 E HN 0.257 nan 8.360 nan 0.000 0.491 114 K N 0.546 120.857 120.400 -0.148 0.000 2.458 114 K HA -0.016 4.304 4.320 0.001 0.000 0.194 114 K C -0.610 175.900 176.600 -0.150 0.000 1.024 114 K CA 0.101 56.283 56.287 -0.175 0.000 1.108 114 K CB 0.002 32.371 32.500 -0.219 0.000 0.846 114 K HN -0.015 nan 8.250 nan 0.000 0.518 115 Y N 1.426 121.738 120.300 0.021 0.000 2.335 115 Y HA 0.286 4.836 4.550 0.001 0.000 0.323 115 Y C 0.397 176.289 175.900 -0.013 0.000 1.224 115 Y CA -1.112 57.005 58.100 0.029 0.000 1.241 115 Y CB 1.057 39.564 38.460 0.078 0.000 1.235 115 Y HN 0.032 nan 8.280 nan 0.000 0.492 116 E N 1.035 121.336 120.200 0.169 0.000 2.133 116 E HA 0.250 4.601 4.350 0.001 0.000 0.274 116 E C 0.828 177.414 176.600 -0.024 0.000 0.930 116 E CA -0.224 56.186 56.400 0.017 0.000 0.770 116 E CB 1.634 31.314 29.700 -0.033 0.000 1.104 116 E HN 0.911 nan 8.360 nan 0.000 0.403 117 G N 4.080 112.846 108.800 -0.056 0.000 2.469 117 G HA2 -0.330 3.631 3.960 0.001 0.000 0.219 117 G HA3 -0.330 3.631 3.960 0.001 0.000 0.219 117 G C 1.172 175.970 174.900 -0.170 0.000 1.150 117 G CA 0.943 45.996 45.100 -0.078 0.000 0.763 117 G HN 0.592 nan 8.290 nan 0.000 0.561 118 Q N -0.698 118.880 119.800 -0.370 0.000 2.050 118 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 118 Q C 2.590 178.331 176.000 -0.431 0.000 0.980 118 Q CA 1.512 56.958 55.803 -0.595 0.000 0.840 118 Q CB -0.195 27.693 28.738 -1.417 0.000 0.898 118 Q HN 0.510 nan 8.270 nan 0.000 0.424 119 Q N 0.881 120.453 119.800 -0.380 0.000 2.167 119 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 119 Q C 1.837 177.889 176.000 0.087 0.000 0.970 119 Q CA 0.907 56.746 55.803 0.060 0.000 0.855 119 Q CB -0.190 28.632 28.738 0.139 0.000 0.911 119 Q HN 0.328 nan 8.270 nan 0.000 0.438 120 L N -0.258 120.964 121.223 -0.002 0.000 2.046 120 L HA -0.107 4.234 4.340 0.001 0.000 0.208 120 L C 2.002 178.873 176.870 0.001 0.000 1.077 120 L CA 1.629 56.441 54.840 -0.047 0.000 0.747 120 L CB -0.879 41.076 42.059 -0.172 0.000 0.896 120 L HN 0.453 nan 8.230 nan 0.000 0.432 121 L N 0.012 121.252 121.223 0.028 0.000 2.042 121 L HA -0.123 4.218 4.340 0.001 0.000 0.210 121 L C 2.499 179.502 176.870 0.221 0.000 1.076 121 L CA 2.179 57.084 54.840 0.110 0.000 0.749 121 L CB -1.223 40.905 42.059 0.114 0.000 0.893 121 L HN 0.294 nan 8.230 nan 0.000 0.432 122 A N -0.747 122.202 122.820 0.216 0.000 1.877 122 A HA -0.216 4.105 4.320 0.001 0.000 0.216 122 A C 1.997 179.664 177.584 0.139 0.000 1.186 122 A CA 1.921 54.100 52.037 0.237 0.000 0.620 122 A CB -0.874 18.296 19.000 0.282 0.000 0.822 122 A HN 0.551 nan 8.150 nan 0.000 0.443 123 D N 0.025 120.479 120.400 0.091 0.000 2.117 123 D HA -0.085 4.555 4.640 0.001 0.000 0.198 123 D C 1.956 178.280 176.300 0.040 0.000 0.982 123 D CA 0.949 54.975 54.000 0.043 0.000 0.828 123 D CB -0.384 40.451 40.800 0.058 0.000 0.967 123 D HN 0.440 nan 8.370 nan 0.000 0.464 124 L N 0.276 121.525 121.223 0.044 0.000 2.083 124 L HA -0.133 4.208 4.340 0.001 0.000 0.209 124 L C 2.483 179.371 176.870 0.030 0.000 1.083 124 L CA 0.586 55.442 54.840 0.028 0.000 0.752 124 L CB -0.231 41.836 42.059 0.015 0.000 0.899 124 L HN -0.050 nan 8.230 nan 0.000 0.433 125 V N -0.474 119.481 119.914 0.068 0.000 2.323 125 V HA -0.260 3.860 4.120 0.001 0.000 0.244 125 V C 2.352 178.437 176.094 -0.015 0.000 1.041 125 V CA 1.789 64.097 62.300 0.012 0.000 1.025 125 V CB -0.274 31.550 31.823 0.001 0.000 0.656 125 V HN 0.373 nan 8.190 nan 0.000 0.451 126 M N 0.220 119.834 119.600 0.022 0.000 2.254 126 M HA -0.060 4.420 4.480 0.001 0.000 0.265 126 M C 1.575 177.862 176.300 -0.023 0.000 1.066 126 M CA 1.269 56.557 55.300 -0.020 0.000 1.123 126 M CB -0.340 32.222 32.600 -0.065 0.000 1.388 126 M HN 0.327 nan 8.290 nan 0.000 0.425 127 N N -0.107 118.588 118.700 -0.008 0.000 2.353 127 N HA 0.039 4.779 4.740 0.001 0.000 0.185 127 N C 0.465 175.975 175.510 0.001 0.000 1.098 127 N CA 0.158 53.208 53.050 -0.001 0.000 0.872 127 N CB 0.116 38.610 38.487 0.012 0.000 0.970 127 N HN 0.125 nan 8.380 nan 0.000 0.467 128 S N 0.509 116.206 115.700 -0.005 0.000 2.572 128 S HA 0.244 4.715 4.470 0.001 0.000 0.279 128 S C 1.503 176.097 174.600 -0.009 0.000 1.341 128 S CA 0.379 58.575 58.200 -0.006 0.000 1.043 128 S CB 1.091 64.282 63.200 -0.015 0.000 0.887 128 S HN 0.431 nan 8.310 nan 0.000 0.516 129 E N 3.495 123.692 120.200 -0.005 0.000 2.028 129 E HA -0.021 4.330 4.350 0.001 0.000 0.191 129 E C 0.832 177.425 176.600 -0.011 0.000 0.988 129 E CA 1.232 57.629 56.400 -0.005 0.000 0.799 129 E CB -0.501 29.199 29.700 0.000 0.000 0.755 129 E HN 0.813 nan 8.360 nan 0.000 0.447 130 E N -0.141 120.050 120.200 -0.014 0.000 2.267 130 E HA 0.403 4.754 4.350 0.001 0.000 0.258 130 E C -0.413 176.169 176.600 -0.030 0.000 1.074 130 E CA -0.622 55.766 56.400 -0.020 0.000 0.915 130 E CB 1.078 30.768 29.700 -0.017 0.000 1.186 130 E HN 0.292 nan 8.360 nan 0.000 0.439 131 K N 0.084 120.463 120.400 -0.036 0.000 2.230 131 K HA 0.283 4.604 4.320 0.001 0.000 0.253 131 K C -0.381 176.189 176.600 -0.051 0.000 1.008 131 K CA -0.267 55.989 56.287 -0.052 0.000 0.910 131 K CB 0.622 33.090 32.500 -0.054 0.000 0.994 131 K HN 0.111 nan 8.250 nan 0.000 0.495 132 V N 1.392 121.265 119.914 -0.069 0.000 2.604 132 V HA 0.193 4.314 4.120 0.001 0.000 0.305 132 V C -0.281 175.778 176.094 -0.058 0.000 1.043 132 V CA -0.844 61.421 62.300 -0.059 0.000 0.888 132 V CB 2.046 33.833 31.823 -0.061 0.000 0.995 132 V HN 0.756 nan 8.190 nan 0.000 0.429 133 T N 5.746 120.280 114.554 -0.033 0.000 2.799 133 T HA 0.605 4.956 4.350 0.001 0.000 0.286 133 T C -0.171 174.527 174.700 -0.003 0.000 0.973 133 T CA -0.005 62.089 62.100 -0.011 0.000 1.035 133 T CB 0.521 69.395 68.868 0.010 0.000 0.932 133 T HN 0.381 nan 8.240 nan 0.000 0.469 134 I N 2.401 122.978 120.570 0.012 0.000 2.321 134 I HA 0.312 4.483 4.170 0.001 0.000 0.291 134 I C 0.233 176.378 176.117 0.047 0.000 0.998 134 I CA -0.652 60.667 61.300 0.032 0.000 1.227 134 I CB 1.140 39.175 38.000 0.057 0.000 1.368 134 I HN 0.590 nan 8.210 nan 0.000 0.466 135 C N 8.111 127.436 119.300 0.041 0.000 2.239 135 C HA 0.563 5.023 4.460 0.001 0.000 0.325 135 C C 0.081 175.101 174.990 0.051 0.000 1.231 135 C CA -0.298 58.748 59.018 0.048 0.000 1.652 135 C CB -0.325 27.433 27.740 0.029 0.000 2.284 135 C HN 0.560 nan 8.230 nan 0.000 0.499 136 V N 7.224 127.174 119.914 0.059 0.000 2.328 136 V HA 0.363 4.484 4.120 0.001 0.000 0.278 136 V C 1.166 177.295 176.094 0.058 0.000 1.021 136 V CA 0.107 62.441 62.300 0.056 0.000 0.838 136 V CB 1.265 33.120 31.823 0.054 0.000 0.999 136 V HN 0.958 nan 8.190 nan 0.000 0.447 137 T N 0.432 115.014 114.554 0.047 0.000 3.044 137 T HA 0.365 4.716 4.350 0.001 0.000 0.260 137 T C 0.755 175.460 174.700 0.008 0.000 1.019 137 T CA 0.418 62.538 62.100 0.034 0.000 0.921 137 T CB 0.648 69.526 68.868 0.017 0.000 1.053 137 T HN 0.707 nan 8.240 nan 0.000 0.533 138 G N 1.541 110.343 108.800 0.004 0.000 3.107 138 G HA2 0.700 4.661 3.960 0.001 0.000 0.232 138 G HA3 0.700 4.661 3.960 0.001 0.000 0.232 138 G C -3.010 171.902 174.900 0.019 0.000 1.339 138 G CA -2.007 43.075 45.100 -0.031 0.000 1.033 138 G HN 0.053 nan 8.290 nan 0.000 0.567 139 P HA 0.207 nan 4.420 nan 0.000 0.271 139 P C 0.400 177.749 177.300 0.081 0.000 1.233 139 P CA -0.198 62.945 63.100 0.072 0.000 0.789 139 P CB 0.764 32.485 31.700 0.035 0.000 0.951 140 L N 0.480 121.781 121.223 0.129 0.000 2.627 140 L HA 0.009 4.350 4.340 0.001 0.000 0.232 140 L C 1.699 178.640 176.870 0.119 0.000 1.150 140 L CA 0.457 55.352 54.840 0.092 0.000 0.917 140 L CB -0.584 41.504 42.059 0.048 0.000 1.104 140 L HN 0.342 nan 8.230 nan 0.000 0.445 141 S N 0.272 116.073 115.700 0.168 0.000 2.383 141 S HA -0.156 4.314 4.470 0.001 0.000 0.229 141 S C 1.665 176.359 174.600 0.157 0.000 1.030 141 S CA 1.394 59.709 58.200 0.192 0.000 1.002 141 S CB -0.201 63.172 63.200 0.289 0.000 0.829 141 S HN 0.575 nan 8.310 nan 0.000 0.467 142 N N 1.110 119.873 118.700 0.104 0.000 2.250 142 N HA 0.023 4.764 4.740 0.001 0.000 0.181 142 N C 1.773 177.357 175.510 0.124 0.000 1.017 142 N CA 0.844 53.940 53.050 0.077 0.000 0.866 142 N CB -0.524 37.969 38.487 0.010 0.000 0.985 142 N HN 0.246 nan 8.380 nan 0.000 0.429 143 V N 1.936 121.922 119.914 0.119 0.000 2.427 143 V HA -0.139 3.982 4.120 0.001 0.000 0.248 143 V C 2.523 178.677 176.094 0.100 0.000 1.051 143 V CA 1.685 64.073 62.300 0.146 0.000 1.048 143 V CB -0.918 31.001 31.823 0.159 0.000 0.666 143 V HN 0.261 nan 8.190 nan 0.000 0.456 144 A N -0.926 121.958 122.820 0.107 0.000 1.933 144 A HA -0.275 4.046 4.320 0.001 0.000 0.218 144 A C 1.970 179.605 177.584 0.084 0.000 1.175 144 A CA 1.828 53.917 52.037 0.087 0.000 0.628 144 A CB -0.898 18.160 19.000 0.096 0.000 0.814 144 A HN 0.741 nan 8.150 nan 0.000 0.444 145 W N 0.086 121.344 121.300 -0.070 0.000 2.358 145 W HA -0.232 4.429 4.660 0.001 0.000 0.303 145 W C 2.158 178.572 176.519 -0.174 0.000 1.208 145 W CA 1.920 59.209 57.345 -0.094 0.000 1.274 145 W CB -0.394 29.030 29.460 -0.061 0.000 1.138 145 W HN 0.354 nan 8.180 nan 0.000 0.515 146 C N 0.009 119.327 119.300 0.029 0.000 2.440 146 C HA -0.111 4.350 4.460 0.001 0.000 0.278 146 C C 2.644 177.378 174.990 -0.426 0.000 1.295 146 C CA 0.942 59.721 59.018 -0.399 0.000 1.738 146 C CB -1.398 25.513 27.740 -1.381 0.000 1.987 146 C HN 0.352 nan 8.230 nan 0.000 0.492 147 I N 1.088 121.524 120.570 -0.223 0.000 2.252 147 I HA -0.171 4.000 4.170 0.001 0.000 0.245 147 I C 2.141 178.197 176.117 -0.102 0.000 1.102 147 I CA 1.494 62.780 61.300 -0.023 0.000 1.385 147 I CB -0.484 37.552 38.000 0.060 0.000 1.064 147 I HN 0.302 nan 8.210 nan 0.000 0.414 148 D N 0.773 121.065 120.400 -0.179 0.000 2.117 148 D HA -0.214 4.426 4.640 0.001 0.000 0.197 148 D C 2.074 178.157 176.300 -0.362 0.000 0.987 148 D CA 1.288 55.149 54.000 -0.232 0.000 0.829 148 D CB -0.140 40.516 40.800 -0.239 0.000 0.961 148 D HN 0.291 nan 8.370 nan 0.000 0.460 149 K N -0.702 119.340 120.400 -0.596 0.000 2.076 149 K HA -0.072 4.249 4.320 0.001 0.000 0.204 149 K C 1.247 177.406 176.600 -0.735 0.000 1.051 149 K CA 0.812 56.602 56.287 -0.828 0.000 0.949 149 K CB 0.124 31.783 32.500 -1.402 0.000 0.726 149 K HN 0.179 nan 8.250 nan 0.000 0.443 150 Y N -0.337 119.832 120.300 -0.218 0.000 2.445 150 Y HA 0.240 4.791 4.550 0.001 0.000 0.247 150 Y C 1.259 177.163 175.900 0.005 0.000 1.129 150 Y CA -0.217 57.838 58.100 -0.075 0.000 1.251 150 Y CB 0.902 39.356 38.460 -0.010 0.000 1.176 150 Y HN 0.283 nan 8.280 nan 0.000 0.522 151 G N 1.337 110.205 108.800 0.112 0.000 2.627 151 G HA2 -0.456 3.504 3.960 0.001 0.000 0.312 151 G HA3 -0.456 3.504 3.960 0.001 0.000 0.312 151 G C 1.237 176.241 174.900 0.173 0.000 1.299 151 G CA 0.807 45.974 45.100 0.111 0.000 0.989 151 G HN 0.351 nan 8.290 nan 0.000 0.547 152 E N 0.878 121.145 120.200 0.112 0.000 2.267 152 E HA -0.135 4.215 4.350 0.001 0.000 0.197 152 E C 2.480 179.141 176.600 0.102 0.000 0.998 152 E CA 1.760 58.215 56.400 0.092 0.000 0.830 152 E CB -0.276 29.456 29.700 0.053 0.000 0.751 152 E HN 0.644 nan 8.360 nan 0.000 0.491 153 K N -0.742 119.740 120.400 0.136 0.000 2.209 153 K HA -0.135 4.186 4.320 0.001 0.000 0.204 153 K C 1.922 178.602 176.600 0.133 0.000 1.048 153 K CA 1.192 57.547 56.287 0.114 0.000 0.940 153 K CB -0.153 32.424 32.500 0.129 0.000 0.729 153 K HN 0.113 nan 8.250 nan 0.000 0.451 154 F N 1.294 121.267 119.950 0.038 0.000 2.243 154 F HA -0.116 4.412 4.527 0.001 0.000 0.287 154 F C 2.449 178.265 175.800 0.026 0.000 1.067 154 F CA 1.434 59.449 58.000 0.025 0.000 1.304 154 F CB -0.665 38.393 39.000 0.096 0.000 1.087 154 F HN -0.029 nan 8.300 nan 0.000 0.513 155 T N -1.497 113.093 114.554 0.060 0.000 2.833 155 T HA -0.186 4.164 4.350 0.001 0.000 0.269 155 T C 2.133 176.760 174.700 -0.123 0.000 1.054 155 T CA 1.417 63.459 62.100 -0.097 0.000 1.135 155 T CB -1.258 67.640 68.868 0.050 0.000 0.869 155 T HN 0.381 nan 8.240 nan 0.000 0.466 156 S N 0.936 116.599 115.700 -0.062 0.000 2.507 156 S HA 0.067 4.537 4.470 0.001 0.000 0.235 156 S C 1.765 176.313 174.600 -0.087 0.000 0.988 156 S CA 0.146 58.313 58.200 -0.055 0.000 0.944 156 S CB -0.276 62.912 63.200 -0.020 0.000 0.762 156 S HN 0.310 nan 8.310 nan 0.000 0.526 157 K N 1.115 121.428 120.400 -0.146 0.000 2.374 157 K HA 0.355 4.675 4.320 0.001 0.000 0.196 157 K C -0.243 176.238 176.600 -0.198 0.000 1.023 157 K CA 0.009 56.205 56.287 -0.150 0.000 1.103 157 K CB 0.555 32.969 32.500 -0.142 0.000 0.848 157 K HN 0.310 nan 8.250 nan 0.000 0.528 158 V N 2.040 121.802 119.914 -0.253 0.000 2.406 158 V HA 0.058 4.179 4.120 0.001 0.000 0.272 158 V C 1.557 177.579 176.094 -0.121 0.000 1.043 158 V CA -0.185 61.976 62.300 -0.232 0.000 0.915 158 V CB 1.568 33.208 31.823 -0.305 0.000 0.988 158 V HN 0.131 nan 8.190 nan 0.000 0.466 159 E N 4.295 124.445 120.200 -0.084 0.000 2.015 159 E HA -0.098 4.253 4.350 0.001 0.000 0.191 159 E C 0.673 177.256 176.600 -0.028 0.000 0.991 159 E CA 1.666 58.038 56.400 -0.047 0.000 0.802 159 E CB 0.280 29.960 29.700 -0.033 0.000 0.759 159 E HN 0.903 nan 8.360 nan 0.000 0.447 160 E N -2.347 117.845 120.200 -0.013 0.000 2.401 160 E HA 0.298 4.649 4.350 0.001 0.000 0.280 160 E C -1.581 175.038 176.600 0.030 0.000 1.039 160 E CA -0.872 55.540 56.400 0.021 0.000 0.814 160 E CB 0.784 30.516 29.700 0.054 0.000 1.275 160 E HN 0.093 nan 8.360 nan 0.000 0.448 161 C N 2.358 121.687 119.300 0.048 0.000 2.281 161 C HA 0.575 5.036 4.460 0.001 0.000 0.323 161 C C -0.572 174.470 174.990 0.086 0.000 1.270 161 C CA -0.147 58.902 59.018 0.051 0.000 1.559 161 C CB -0.041 27.716 27.740 0.028 0.000 2.239 161 C HN 0.493 nan 8.230 nan 0.000 0.488 162 V N 8.494 128.473 119.914 0.108 0.000 2.350 162 V HA 0.446 4.566 4.120 0.001 0.000 0.276 162 V C 0.075 176.253 176.094 0.139 0.000 1.028 162 V CA -0.069 62.324 62.300 0.155 0.000 0.860 162 V CB 0.996 32.940 31.823 0.201 0.000 0.990 162 V HN 0.734 nan 8.190 nan 0.000 0.453 163 I N 5.518 126.191 120.570 0.171 0.000 2.433 163 I HA 0.441 4.612 4.170 0.001 0.000 0.292 163 I C -0.083 176.169 176.117 0.225 0.000 1.001 163 I CA -0.476 60.918 61.300 0.157 0.000 1.119 163 I CB 1.812 39.881 38.000 0.115 0.000 1.289 163 I HN 0.445 nan 8.210 nan 0.000 0.438 164 M N 5.912 125.619 119.600 0.178 0.000 2.080 164 M HA 0.648 5.128 4.480 0.001 0.000 0.350 164 M C -0.316 176.092 176.300 0.181 0.000 1.173 164 M CA 0.005 55.422 55.300 0.196 0.000 1.052 164 M CB 0.044 32.726 32.600 0.137 0.000 1.577 164 M HN 0.825 nan 8.290 nan 0.000 0.455 165 G N 2.392 111.316 108.800 0.207 0.000 2.361 165 G HA2 0.512 4.473 3.960 0.001 0.000 0.299 165 G HA3 0.512 4.473 3.960 0.001 0.000 0.299 165 G C -0.646 174.358 174.900 0.173 0.000 1.544 165 G CA 0.303 45.521 45.100 0.197 0.000 0.860 165 G HN 1.255 nan 8.290 nan 0.000 0.610 166 G N -0.969 107.899 108.800 0.112 0.000 2.796 166 G HA2 0.536 4.497 3.960 0.001 0.000 0.571 166 G HA3 0.536 4.497 3.960 0.001 0.000 0.571 166 G C -0.013 174.880 174.900 -0.012 0.000 1.370 166 G CA 0.713 45.824 45.100 0.017 0.000 0.856 166 G HN 2.740 nan 8.290 nan 0.000 0.538 167 A N -1.407 121.376 122.820 -0.062 0.000 2.500 167 A HA 0.790 5.111 4.320 0.001 0.000 0.288 167 A C 0.408 177.938 177.584 -0.090 0.000 1.045 167 A CA 0.579 52.580 52.037 -0.059 0.000 0.830 167 A CB 1.346 20.313 19.000 -0.054 0.000 1.337 167 A HN 1.877 nan 8.150 nan 0.000 0.400 168 V N 1.130 120.990 119.914 -0.090 0.000 2.602 168 V HA 0.109 4.229 4.120 0.001 0.000 0.235 168 V C 0.858 176.901 176.094 -0.085 0.000 1.087 168 V CA 1.372 63.608 62.300 -0.106 0.000 1.117 168 V CB -0.084 31.668 31.823 -0.118 0.000 0.820 168 V HN 0.765 nan 8.190 nan 0.000 0.490 169 D N 0.670 121.029 120.400 -0.068 0.000 2.501 169 D HA 0.308 4.949 4.640 0.001 0.000 0.226 169 D C -0.066 176.211 176.300 -0.039 0.000 1.198 169 D CA 0.518 54.486 54.000 -0.054 0.000 0.830 169 D CB 1.171 41.940 40.800 -0.051 0.000 1.014 169 D HN 0.429 nan 8.370 nan 0.000 0.496 170 V N -3.045 116.846 119.914 -0.038 0.000 3.181 170 V HA 0.538 4.659 4.120 0.001 0.000 0.308 170 V C 0.002 176.084 176.094 -0.019 0.000 1.214 170 V CA -1.433 60.855 62.300 -0.021 0.000 1.053 170 V CB 2.487 34.300 31.823 -0.016 0.000 1.069 170 V HN -0.221 nan 8.190 nan 0.000 0.441 171 R N 0.360 120.866 120.500 0.010 0.000 2.738 171 R HA 0.525 4.865 4.340 0.001 0.000 0.268 171 R C 0.770 177.071 176.300 0.002 0.000 1.062 171 R CA 0.884 56.997 56.100 0.022 0.000 1.158 171 R CB 0.689 31.054 30.300 0.109 0.000 1.046 171 R HN 1.235 nan 8.270 nan 0.000 0.493 172 G N 0.418 109.172 108.800 -0.076 0.000 2.509 172 G HA2 0.015 3.975 3.960 0.001 0.000 0.269 172 G HA3 0.015 3.975 3.960 0.001 0.000 0.269 172 G C -0.211 174.666 174.900 -0.038 0.000 1.416 172 G CA -0.289 44.741 45.100 -0.116 0.000 1.052 172 G HN 0.822 nan 8.290 nan 0.000 0.542 173 N N -2.242 116.412 118.700 -0.077 0.000 2.184 173 N HA 0.074 4.815 4.740 0.001 0.000 0.234 173 N C -0.586 174.940 175.510 0.026 0.000 1.282 173 N CA -0.231 52.931 53.050 0.185 0.000 0.877 173 N CB 0.802 39.500 38.487 0.350 0.000 1.184 173 N HN 0.169 nan 8.380 nan 0.000 0.510 174 V N 1.832 121.405 119.914 -0.569 0.000 2.304 174 V HA 0.390 4.510 4.120 0.001 0.000 0.262 174 V C -0.982 174.689 176.094 -0.705 0.000 1.061 174 V CA -0.359 61.428 62.300 -0.855 0.000 0.872 174 V CB -0.757 30.187 31.823 -1.465 0.000 1.077 174 V HN 0.080 nan 8.190 nan 0.000 0.480 175 F N 5.967 125.866 119.950 -0.085 0.000 2.311 175 F HA 0.646 5.174 4.527 0.001 0.000 0.371 175 F C 0.020 175.832 175.800 0.020 0.000 1.083 175 F CA -0.308 57.675 58.000 -0.027 0.000 1.113 175 F CB 0.933 39.963 39.000 0.051 0.000 1.349 175 F HN 0.228 nan 8.300 nan 0.000 0.470 176 L N 3.691 124.950 121.223 0.059 0.000 2.327 176 L HA 0.499 4.839 4.340 0.001 0.000 0.258 176 L C -1.705 175.197 176.870 0.053 0.000 1.024 176 L CA -2.068 52.816 54.840 0.073 0.000 0.825 176 L CB 2.086 44.155 42.059 0.017 0.000 1.386 176 L HN 0.146 nan 8.230 nan 0.000 0.417 177 P HA -0.135 nan 4.420 nan 0.000 0.219 177 P C 1.068 178.384 177.300 0.025 0.000 1.146 177 P CA 1.014 64.143 63.100 0.049 0.000 0.808 177 P CB 0.221 31.951 31.700 0.050 0.000 0.779 178 S N -2.853 112.857 115.700 0.015 0.000 2.575 178 S HA 0.095 4.566 4.470 0.001 0.000 0.215 178 S C 0.839 175.420 174.600 -0.033 0.000 0.966 178 S CA 0.046 58.248 58.200 0.003 0.000 0.911 178 S CB -1.005 62.210 63.200 0.024 0.000 0.780 178 S HN 0.212 nan 8.310 nan 0.000 0.514 179 T N -0.319 114.188 114.554 -0.079 0.000 2.926 179 T HA 0.557 4.908 4.350 0.001 0.000 0.289 179 T C -0.366 174.245 174.700 -0.147 0.000 1.054 179 T CA -0.317 61.689 62.100 -0.156 0.000 1.015 179 T CB 1.749 70.414 68.868 -0.338 0.000 1.167 179 T HN 0.086 nan 8.240 nan 0.000 0.526 180 D N -1.443 118.846 120.400 -0.185 0.000 2.368 180 D HA 0.271 4.912 4.640 0.001 0.000 0.218 180 D C 1.541 177.688 176.300 -0.255 0.000 1.112 180 D CA 0.188 54.099 54.000 -0.149 0.000 0.834 180 D CB -0.528 40.213 40.800 -0.097 0.000 0.953 180 D HN 1.233 nan 8.370 nan 0.000 0.505 181 G N 0.461 108.937 108.800 -0.540 0.000 2.162 181 G HA2 -0.368 3.593 3.960 0.001 0.000 0.260 181 G HA3 -0.368 3.593 3.960 0.001 0.000 0.260 181 G C 1.140 175.678 174.900 -0.604 0.000 0.976 181 G CA 1.020 45.501 45.100 -1.033 0.000 0.655 181 G HN 0.607 nan 8.290 nan 0.000 0.533 182 T N -2.581 111.749 114.554 -0.372 0.000 3.067 182 T HA 0.624 4.975 4.350 0.001 0.000 0.257 182 T C 1.337 175.894 174.700 -0.239 0.000 1.105 182 T CA 1.530 63.486 62.100 -0.240 0.000 1.104 182 T CB 0.345 69.116 68.868 -0.162 0.000 0.925 182 T HN 1.612 nan 8.240 nan 0.000 0.498 183 A N 1.084 123.714 122.820 -0.316 0.000 2.279 183 A HA 0.636 4.957 4.320 0.001 0.000 0.303 183 A C 0.087 177.490 177.584 -0.302 0.000 1.108 183 A CA -0.743 51.134 52.037 -0.266 0.000 0.830 183 A CB 0.793 19.638 19.000 -0.258 0.000 1.106 183 A HN 0.321 nan 8.150 nan 0.000 0.493 184 E N 0.577 120.678 120.200 -0.164 0.000 2.202 184 E HA 0.178 4.529 4.350 0.001 0.000 0.272 184 E C -0.057 176.542 176.600 -0.001 0.000 0.951 184 E CA -0.695 55.654 56.400 -0.085 0.000 0.813 184 E CB 0.853 30.556 29.700 0.006 0.000 1.151 184 E HN 0.720 nan 8.360 nan 0.000 0.398 185 W N 3.044 124.428 121.300 0.141 0.000 2.318 185 W HA -0.223 4.438 4.660 0.001 0.000 0.313 185 W C 1.856 178.585 176.519 0.350 0.000 1.221 185 W CA 1.127 58.664 57.345 0.320 0.000 1.266 185 W CB -0.138 29.635 29.460 0.523 0.000 1.150 185 W HN 0.556 nan 8.180 nan 0.000 0.496 186 N N -0.122 118.889 118.700 0.517 0.000 2.166 186 N HA -0.160 4.580 4.740 0.001 0.000 0.186 186 N C 1.465 177.166 175.510 0.318 0.000 1.019 186 N CA 1.536 54.829 53.050 0.405 0.000 0.856 186 N CB -0.528 38.114 38.487 0.258 0.000 0.993 186 N HN 0.076 nan 8.380 nan 0.000 0.426 187 I N -0.430 120.301 120.570 0.269 0.000 2.333 187 I HA -0.173 3.998 4.170 0.001 0.000 0.246 187 I C 2.040 178.275 176.117 0.197 0.000 1.106 187 I CA 0.594 62.032 61.300 0.229 0.000 1.411 187 I CB -1.374 36.738 38.000 0.187 0.000 1.082 187 I HN 0.083 nan 8.210 nan 0.000 0.420 188 Y N 0.447 120.767 120.300 0.033 0.000 2.274 188 Y HA -0.282 4.269 4.550 0.001 0.000 0.290 188 Y C 2.573 178.478 175.900 0.009 0.000 1.145 188 Y CA 1.314 59.374 58.100 -0.067 0.000 1.203 188 Y CB -0.517 37.768 38.460 -0.292 0.000 0.984 188 Y HN 0.159 nan 8.280 nan 0.000 0.533 189 W N 1.288 122.504 121.300 -0.140 0.000 2.342 189 W HA -0.178 4.483 4.660 0.001 0.000 0.297 189 W C 0.248 176.621 176.519 -0.242 0.000 1.213 189 W CA 2.239 59.399 57.345 -0.308 0.000 1.251 189 W CB 0.085 29.301 29.460 -0.407 0.000 1.136 189 W HN 0.116 nan 8.180 nan 0.000 0.526 190 D N -2.780 117.692 120.400 0.120 0.000 2.527 190 D HA 0.158 4.798 4.640 0.001 0.000 0.242 190 D C -2.119 174.215 176.300 0.056 0.000 1.285 190 D CA -1.630 52.390 54.000 0.033 0.000 0.886 190 D CB 0.889 41.812 40.800 0.205 0.000 1.402 190 D HN -0.192 nan 8.370 nan 0.000 0.528 191 P HA -0.073 nan 4.420 nan 0.000 0.215 191 P C 1.279 178.612 177.300 0.055 0.000 1.157 191 P CA 1.515 64.632 63.100 0.028 0.000 0.868 191 P CB 0.340 32.025 31.700 -0.025 0.000 0.788 192 A N -0.714 122.120 122.820 0.023 0.000 1.940 192 A HA -0.192 4.129 4.320 0.001 0.000 0.219 192 A C 2.363 179.986 177.584 0.066 0.000 1.176 192 A CA 2.235 54.293 52.037 0.036 0.000 0.631 192 A CB -1.584 17.421 19.000 0.008 0.000 0.814 192 A HN 0.122 nan 8.150 nan 0.000 0.446 193 S N -0.382 115.364 115.700 0.078 0.000 2.368 193 S HA 0.009 4.479 4.470 0.001 0.000 0.224 193 S C 2.302 176.966 174.600 0.106 0.000 1.029 193 S CA 1.072 59.330 58.200 0.096 0.000 0.988 193 S CB -0.411 62.865 63.200 0.126 0.000 0.838 193 S HN 0.797 nan 8.310 nan 0.000 0.462 194 A N 1.664 124.569 122.820 0.143 0.000 1.933 194 A HA -0.131 4.189 4.320 0.001 0.000 0.218 194 A C 1.997 179.743 177.584 0.270 0.000 1.175 194 A CA 1.802 53.962 52.037 0.205 0.000 0.628 194 A CB -0.505 18.682 19.000 0.311 0.000 0.814 194 A HN 0.479 nan 8.150 nan 0.000 0.444 195 K N -0.806 119.719 120.400 0.209 0.000 2.032 195 K HA -0.157 4.164 4.320 0.001 0.000 0.209 195 K C 2.024 178.729 176.600 0.175 0.000 1.048 195 K CA 1.955 58.365 56.287 0.206 0.000 0.927 195 K CB -0.397 32.181 32.500 0.130 0.000 0.712 195 K HN 0.421 nan 8.250 nan 0.000 0.441 196 T N 0.621 115.242 114.554 0.111 0.000 2.684 196 T HA -0.129 4.221 4.350 0.001 0.000 0.267 196 T C 1.834 176.568 174.700 0.057 0.000 1.036 196 T CA 1.550 63.693 62.100 0.072 0.000 1.148 196 T CB -0.144 68.754 68.868 0.050 0.000 0.863 196 T HN 0.021 nan 8.240 nan 0.000 0.436 197 V N 0.419 120.349 119.914 0.027 0.000 2.307 197 V HA -0.076 4.045 4.120 0.001 0.000 0.245 197 V C 2.027 178.070 176.094 -0.085 0.000 1.045 197 V CA 1.596 63.855 62.300 -0.070 0.000 1.024 197 V CB -0.707 30.991 31.823 -0.208 0.000 0.651 197 V HN 0.467 nan 8.190 nan 0.000 0.449 198 F N 0.899 120.900 119.950 0.086 0.000 2.451 198 F HA 0.041 4.568 4.527 0.001 0.000 0.299 198 F C 2.141 177.978 175.800 0.061 0.000 1.101 198 F CA 1.037 59.093 58.000 0.094 0.000 1.436 198 F CB -0.282 38.793 39.000 0.124 0.000 1.074 198 F HN 0.269 nan 8.300 nan 0.000 0.553 199 G N -1.750 107.153 108.800 0.171 0.000 3.126 199 G HA2 -0.024 3.936 3.960 0.001 0.000 0.224 199 G HA3 -0.024 3.936 3.960 0.001 0.000 0.224 199 G C -0.233 174.584 174.900 -0.138 0.000 1.142 199 G CA -0.115 44.932 45.100 -0.088 0.000 0.759 199 G HN 0.265 nan 8.290 nan 0.000 0.550 200 C N 3.346 122.621 119.300 -0.043 0.000 2.555 200 C HA 0.507 4.967 4.460 0.001 0.000 0.385 200 C C -1.597 173.366 174.990 -0.044 0.000 1.296 200 C CA -2.237 56.763 59.018 -0.031 0.000 1.757 200 C CB 0.532 28.282 27.740 0.017 0.000 2.445 200 C HN 0.269 nan 8.230 nan 0.000 0.571 201 P HA 0.320 nan 4.420 nan 0.000 0.276 201 P C 0.620 177.918 177.300 -0.004 0.000 1.252 201 P CA 1.041 64.115 63.100 -0.044 0.000 0.802 201 P CB 0.579 32.247 31.700 -0.053 0.000 1.035 202 G N -0.411 108.395 108.800 0.010 0.000 2.155 202 G HA2 -0.228 3.732 3.960 0.001 0.000 0.257 202 G HA3 -0.228 3.732 3.960 0.001 0.000 0.257 202 G C -0.413 174.499 174.900 0.021 0.000 0.983 202 G CA 0.366 45.477 45.100 0.018 0.000 0.676 202 G HN 0.647 nan 8.290 nan 0.000 0.528 203 L N 0.178 121.419 121.223 0.031 0.000 2.376 203 L HA 0.757 5.098 4.340 0.001 0.000 0.275 203 L C 0.260 177.170 176.870 0.066 0.000 0.987 203 L CA -1.291 53.568 54.840 0.031 0.000 0.828 203 L CB 1.457 43.536 42.059 0.033 0.000 1.249 203 L HN 0.230 nan 8.230 nan 0.000 0.409 204 R N 4.693 125.235 120.500 0.069 0.000 2.265 204 R HA 0.535 4.875 4.340 0.001 0.000 0.314 204 R C -0.858 175.523 176.300 0.135 0.000 1.053 204 R CA -0.317 55.861 56.100 0.131 0.000 0.931 204 R CB 0.504 30.845 30.300 0.068 0.000 1.024 204 R HN 0.708 nan 8.270 nan 0.000 0.457 205 R N 4.596 125.230 120.500 0.225 0.000 2.534 205 R HA 0.433 4.774 4.340 0.001 0.000 0.301 205 R C -0.814 175.647 176.300 0.268 0.000 0.961 205 R CA -0.912 55.300 56.100 0.187 0.000 0.871 205 R CB 1.674 32.063 30.300 0.148 0.000 1.170 205 R HN 0.432 nan 8.270 nan 0.000 0.446 206 I N 3.575 124.251 120.570 0.178 0.000 2.378 206 I HA 0.345 4.516 4.170 0.001 0.000 0.291 206 I C -0.077 176.104 176.117 0.106 0.000 0.992 206 I CA -0.597 60.766 61.300 0.104 0.000 1.154 206 I CB 1.548 39.538 38.000 -0.018 0.000 1.315 206 I HN 0.650 nan 8.210 nan 0.000 0.448 207 M N 6.676 126.297 119.600 0.035 0.000 2.078 207 M HA 0.431 4.911 4.480 0.001 0.000 0.320 207 M C -1.661 174.576 176.300 -0.105 0.000 0.969 207 M CA -0.517 54.839 55.300 0.093 0.000 0.929 207 M CB 0.960 33.664 32.600 0.174 0.000 1.504 207 M HN 0.302 nan 8.290 nan 0.000 0.419 208 F N 3.792 123.756 119.950 0.024 0.000 2.406 208 F HA 0.275 4.803 4.527 0.001 0.000 0.358 208 F C 0.852 176.682 175.800 0.051 0.000 1.161 208 F CA -0.131 57.876 58.000 0.011 0.000 1.185 208 F CB 0.515 39.518 39.000 0.005 0.000 1.421 208 F HN 0.556 nan 8.300 nan 0.000 0.576 209 S N 2.150 117.889 115.700 0.066 0.000 2.713 209 S HA 0.419 4.890 4.470 0.001 0.000 0.277 209 S C 1.239 175.880 174.600 0.069 0.000 1.168 209 S CA -0.863 57.376 58.200 0.064 0.000 0.994 209 S CB 0.874 64.067 63.200 -0.012 0.000 1.054 209 S HN 0.548 nan 8.310 nan 0.000 0.555 210 L N 0.353 121.605 121.223 0.049 0.000 2.265 210 L HA -0.123 4.218 4.340 0.001 0.000 0.215 210 L C 1.722 178.582 176.870 -0.017 0.000 1.117 210 L CA 1.235 56.093 54.840 0.030 0.000 0.782 210 L CB -1.136 40.932 42.059 0.015 0.000 0.914 210 L HN 0.664 nan 8.230 nan 0.000 0.441 211 D N -0.068 120.317 120.400 -0.024 0.000 2.158 211 D HA -0.193 4.448 4.640 0.001 0.000 0.197 211 D C 2.297 178.578 176.300 -0.032 0.000 0.995 211 D CA 1.794 55.771 54.000 -0.038 0.000 0.846 211 D CB -0.021 40.746 40.800 -0.056 0.000 0.941 211 D HN 0.408 nan 8.370 nan 0.000 0.456 212 S N -0.954 114.733 115.700 -0.022 0.000 2.460 212 S HA -0.077 4.394 4.470 0.001 0.000 0.226 212 S C 2.070 176.697 174.600 0.045 0.000 1.057 212 S CA 0.948 59.152 58.200 0.006 0.000 0.948 212 S CB -0.752 62.435 63.200 -0.022 0.000 0.822 212 S HN 0.342 nan 8.310 nan 0.000 0.512 213 T N 0.849 115.442 114.554 0.065 0.000 2.867 213 T HA -0.014 4.337 4.350 0.001 0.000 0.268 213 T C 1.590 176.213 174.700 -0.127 0.000 1.057 213 T CA 1.297 63.408 62.100 0.019 0.000 1.136 213 T CB -0.781 68.168 68.868 0.135 0.000 0.874 213 T HN 0.256 nan 8.240 nan 0.000 0.466 214 N N 1.921 120.507 118.700 -0.190 0.000 2.364 214 N HA -0.062 4.679 4.740 0.001 0.000 0.183 214 N C 1.945 177.461 175.510 0.011 0.000 1.022 214 N CA 1.705 54.603 53.050 -0.255 0.000 0.883 214 N CB -0.578 37.812 38.487 -0.162 0.000 0.965 214 N HN 0.836 nan 8.380 nan 0.000 0.438 215 T N -3.212 111.350 114.554 0.015 0.000 3.129 215 T HA 0.164 4.515 4.350 0.001 0.000 0.251 215 T C 0.527 175.258 174.700 0.051 0.000 1.117 215 T CA -0.023 62.103 62.100 0.043 0.000 1.034 215 T CB -0.035 68.852 68.868 0.031 0.000 0.968 215 T HN -0.152 nan 8.240 nan 0.000 0.526 216 V N 3.475 123.419 119.914 0.050 0.000 2.405 216 V HA 0.372 4.492 4.120 0.001 0.000 0.253 216 V C -2.426 173.665 176.094 -0.004 0.000 0.963 216 V CA -2.094 60.226 62.300 0.032 0.000 1.003 216 V CB 0.465 32.293 31.823 0.008 0.000 1.251 216 V HN 0.321 nan 8.190 nan 0.000 0.520 217 P HA 0.145 nan 4.420 nan 0.000 0.270 217 P C -0.179 176.899 177.300 -0.369 0.000 1.223 217 P CA 0.112 63.050 63.100 -0.269 0.000 0.785 217 P CB 1.672 33.211 31.700 -0.268 0.000 0.923 218 V N 1.492 121.056 119.914 -0.583 0.000 2.387 218 V HA 0.410 4.530 4.120 0.001 0.000 0.260 218 V C 1.264 177.168 176.094 -0.317 0.000 1.054 218 V CA 0.013 61.951 62.300 -0.604 0.000 0.967 218 V CB -0.578 30.722 31.823 -0.871 0.000 1.036 218 V HN 0.783 nan 8.190 nan 0.000 0.481 219 R N 2.611 123.037 120.500 -0.123 0.000 2.532 219 R HA 0.573 4.914 4.340 0.001 0.000 0.295 219 R C 1.125 177.467 176.300 0.070 0.000 0.968 219 R CA 0.091 56.174 56.100 -0.030 0.000 0.916 219 R CB 0.881 31.182 30.300 0.001 0.000 1.124 219 R HN 0.694 nan 8.270 nan 0.000 0.463 220 S N 2.579 118.299 115.700 0.033 0.000 2.365 220 S HA -0.123 4.348 4.470 0.001 0.000 0.225 220 S C -0.782 173.865 174.600 0.078 0.000 1.039 220 S CA 2.057 60.290 58.200 0.056 0.000 1.033 220 S CB -0.421 62.792 63.200 0.023 0.000 0.887 220 S HN 0.771 nan 8.310 nan 0.000 0.447 221 P HA -0.104 nan 4.420 nan 0.000 0.217 221 P C 1.211 178.556 177.300 0.075 0.000 1.150 221 P CA 0.906 64.042 63.100 0.060 0.000 0.832 221 P CB -0.049 31.684 31.700 0.054 0.000 0.787 222 Y N 0.283 120.606 120.300 0.038 0.000 2.163 222 Y HA -0.175 4.376 4.550 0.001 0.000 0.288 222 Y C 2.065 178.038 175.900 0.121 0.000 1.136 222 Y CA 1.307 59.438 58.100 0.051 0.000 1.147 222 Y CB -1.006 37.517 38.460 0.105 0.000 0.987 222 Y HN -0.308 nan 8.280 nan 0.000 0.509 223 V N 0.884 120.922 119.914 0.207 0.000 2.392 223 V HA -0.347 3.774 4.120 0.001 0.000 0.249 223 V C 2.131 178.317 176.094 0.154 0.000 1.059 223 V CA 2.305 64.782 62.300 0.295 0.000 1.051 223 V CB -0.744 31.278 31.823 0.333 0.000 0.658 223 V HN 0.485 nan 8.190 nan 0.000 0.455 224 Q N -0.564 119.264 119.800 0.046 0.000 2.364 224 Q HA -0.140 4.201 4.340 0.001 0.000 0.209 224 Q C 2.355 178.309 176.000 -0.076 0.000 0.977 224 Q CA 0.891 56.700 55.803 0.010 0.000 0.885 224 Q CB -0.177 28.564 28.738 0.005 0.000 0.941 224 Q HN 0.606 nan 8.270 nan 0.000 0.464 225 R N -0.415 119.941 120.500 -0.240 0.000 2.189 225 R HA -0.083 4.257 4.340 0.001 0.000 0.223 225 R C 1.505 177.552 176.300 -0.422 0.000 1.092 225 R CA 0.810 56.691 56.100 -0.366 0.000 0.989 225 R CB -0.112 29.866 30.300 -0.537 0.000 0.876 225 R HN 0.264 nan 8.270 nan 0.000 0.457 226 F N 0.002 119.820 119.950 -0.219 0.000 2.451 226 F HA -0.028 4.499 4.527 0.001 0.000 0.299 226 F C 2.428 178.177 175.800 -0.084 0.000 1.101 226 F CA 1.026 58.929 58.000 -0.163 0.000 1.436 226 F CB -0.384 38.520 39.000 -0.160 0.000 1.074 226 F HN 0.119 nan 8.300 nan 0.000 0.553 227 G N -0.329 108.500 108.800 0.049 0.000 2.509 227 G HA2 -0.174 3.787 3.960 0.001 0.000 0.218 227 G HA3 -0.174 3.787 3.960 0.001 0.000 0.218 227 G C 1.365 176.269 174.900 0.006 0.000 1.124 227 G CA 0.341 45.460 45.100 0.031 0.000 0.776 227 G HN 0.373 nan 8.290 nan 0.000 0.547 228 E N -0.208 119.972 120.200 -0.034 0.000 2.481 228 E HA 0.028 4.379 4.350 0.001 0.000 0.195 228 E C 1.098 177.711 176.600 0.021 0.000 1.047 228 E CA 0.266 56.649 56.400 -0.029 0.000 0.867 228 E CB 0.175 29.829 29.700 -0.077 0.000 0.858 228 E HN 0.508 nan 8.360 nan 0.000 0.513 229 Q N -0.058 119.779 119.800 0.062 0.000 2.158 229 Q HA 0.060 4.401 4.340 0.001 0.000 0.306 229 Q C 0.734 176.873 176.000 0.233 0.000 0.878 229 Q CA 0.021 55.947 55.803 0.206 0.000 1.136 229 Q CB 0.903 29.728 28.738 0.145 0.000 1.253 229 Q HN 0.162 nan 8.270 nan 0.000 0.441 230 T N -2.011 112.607 114.554 0.106 0.000 3.098 230 T HA -0.102 4.249 4.350 0.001 0.000 0.266 230 T C 1.287 175.986 174.700 -0.002 0.000 1.145 230 T CA 0.981 63.117 62.100 0.059 0.000 1.092 230 T CB -0.194 68.688 68.868 0.023 0.000 0.908 230 T HN 0.331 nan 8.240 nan 0.000 0.526 231 N N 0.380 119.038 118.700 -0.071 0.000 2.461 231 N HA 0.038 4.778 4.740 0.001 0.000 0.188 231 N C -0.616 174.626 175.510 -0.447 0.000 1.134 231 N CA -0.170 52.716 53.050 -0.273 0.000 0.878 231 N CB -0.308 37.942 38.487 -0.395 0.000 0.972 231 N HN 0.433 nan 8.380 nan 0.000 0.456 232 F N 0.736 120.674 119.950 -0.020 0.000 2.426 232 F HA 0.411 4.939 4.527 0.001 0.000 0.348 232 F C 1.552 177.337 175.800 -0.025 0.000 1.124 232 F CA -1.011 56.976 58.000 -0.022 0.000 1.008 232 F CB 1.758 40.748 39.000 -0.018 0.000 1.139 232 F HN -0.289 nan 8.300 nan 0.000 0.452 233 L N 2.753 124.039 121.223 0.106 0.000 2.079 233 L HA -0.238 4.102 4.340 0.001 0.000 0.210 233 L C 2.072 178.961 176.870 0.032 0.000 1.081 233 L CA 1.388 56.253 54.840 0.041 0.000 0.752 233 L CB -0.437 41.628 42.059 0.010 0.000 0.896 233 L HN 0.686 nan 8.230 nan 0.000 0.433 234 L N -1.276 119.981 121.223 0.057 0.000 2.201 234 L HA -0.127 4.213 4.340 0.001 0.000 0.212 234 L C 2.563 179.412 176.870 -0.036 0.000 1.105 234 L CA 0.658 55.491 54.840 -0.012 0.000 0.775 234 L CB -0.361 41.687 42.059 -0.018 0.000 0.913 234 L HN 0.191 nan 8.230 nan 0.000 0.440 235 S N -0.032 115.709 115.700 0.068 0.000 2.395 235 S HA -0.007 4.464 4.470 0.001 0.000 0.225 235 S C 1.949 176.558 174.600 0.014 0.000 1.027 235 S CA 0.785 59.057 58.200 0.121 0.000 0.965 235 S CB -0.033 63.322 63.200 0.258 0.000 0.812 235 S HN 0.278 nan 8.310 nan 0.000 0.482 236 I N 1.076 121.657 120.570 0.018 0.000 2.252 236 I HA -0.161 4.010 4.170 0.001 0.000 0.245 236 I C 2.254 178.321 176.117 -0.085 0.000 1.102 236 I CA 0.703 61.992 61.300 -0.018 0.000 1.385 236 I CB -0.245 37.750 38.000 -0.009 0.000 1.064 236 I HN 0.243 nan 8.210 nan 0.000 0.414 237 L N 0.461 121.621 121.223 -0.105 0.000 1.976 237 L HA -0.159 4.182 4.340 0.001 0.000 0.209 237 L C 2.410 179.142 176.870 -0.229 0.000 1.071 237 L CA 1.906 56.660 54.840 -0.145 0.000 0.746 237 L CB -0.554 41.426 42.059 -0.133 0.000 0.890 237 L HN -0.035 nan 8.230 nan 0.000 0.432 238 V N 0.176 119.870 119.914 -0.367 0.000 2.343 238 V HA -0.186 3.935 4.120 0.001 0.000 0.247 238 V C 2.616 178.262 176.094 -0.746 0.000 1.051 238 V CA 1.744 63.666 62.300 -0.630 0.000 1.036 238 V CB -1.591 29.701 31.823 -0.885 0.000 0.654 238 V HN 0.651 nan 8.190 nan 0.000 0.451 239 G N -0.574 107.761 108.800 -0.775 0.000 2.422 239 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 239 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 239 G C 1.690 176.513 174.900 -0.127 0.000 1.146 239 G CA 1.571 46.416 45.100 -0.425 0.000 0.769 239 G HN 0.473 nan 8.290 nan 0.000 0.547 240 T N 1.218 115.704 114.554 -0.114 0.000 2.777 240 T HA -0.029 4.322 4.350 0.001 0.000 0.266 240 T C 2.536 177.234 174.700 -0.004 0.000 1.040 240 T CA 1.208 63.284 62.100 -0.040 0.000 1.141 240 T CB -0.174 68.666 68.868 -0.046 0.000 0.868 240 T HN 0.212 nan 8.240 nan 0.000 0.444 241 M N -0.861 118.726 119.600 -0.022 0.000 2.200 241 M HA -0.015 4.465 4.480 0.001 0.000 0.265 241 M C 1.889 178.317 176.300 0.213 0.000 1.066 241 M CA 1.331 56.676 55.300 0.075 0.000 1.127 241 M CB -0.267 32.375 32.600 0.070 0.000 1.379 241 M HN 0.294 nan 8.290 nan 0.000 0.420 242 W N 0.458 121.701 121.300 -0.094 0.000 2.678 242 W HA 0.167 4.828 4.660 0.001 0.000 0.256 242 W C 2.530 179.031 176.519 -0.030 0.000 1.280 242 W CA 0.739 58.052 57.345 -0.053 0.000 1.345 242 W CB -0.700 28.732 29.460 -0.046 0.000 1.118 242 W HN 0.194 nan 8.180 nan 0.000 0.629 243 A N -0.288 122.628 122.820 0.160 0.000 1.969 243 A HA -0.058 4.263 4.320 0.001 0.000 0.218 243 A C 1.441 179.054 177.584 0.048 0.000 1.169 243 A CA 0.850 52.940 52.037 0.087 0.000 0.635 243 A CB -0.484 18.552 19.000 0.061 0.000 0.810 243 A HN 0.115 nan 8.150 nan 0.000 0.445 258 Y N 0.108 119.607 120.300 -1.336 0.000 2.545 258 Y HA 0.694 5.245 4.550 0.002 0.000 0.348 258 Y C 0.663 175.835 175.900 -1.213 0.000 1.002 258 Y CA -0.995 56.300 58.100 -1.341 0.000 1.039 258 Y CB 2.453 39.923 38.460 -1.650 0.000 1.271 258 Y HN 0.312 nan 8.280 nan 0.000 0.467 259 A N 2.960 125.488 122.820 -0.486 0.000 2.728 259 A HA 0.061 4.382 4.320 0.001 0.000 0.258 259 A C 0.908 178.523 177.584 0.051 0.000 1.454 259 A CA -0.469 51.534 52.037 -0.056 0.000 1.146 259 A CB -0.983 18.207 19.000 0.316 0.000 0.985 259 A HN 0.942 nan 8.150 nan 0.000 0.603 260 W N 0.403 121.746 121.300 0.071 0.000 2.285 260 W HA -0.243 4.417 4.660 0.001 0.000 0.333 260 W C 1.030 177.543 176.519 -0.011 0.000 1.290 260 W CA 1.848 59.208 57.345 0.024 0.000 1.234 260 W CB -1.079 28.397 29.460 0.026 0.000 1.154 260 W HN 0.492 nan 8.180 nan 0.000 0.463 261 D N -0.268 120.331 120.400 0.332 0.000 2.183 261 D HA -0.032 4.609 4.640 0.001 0.000 0.203 261 D C 2.258 178.612 176.300 0.090 0.000 0.969 261 D CA 1.655 55.746 54.000 0.152 0.000 0.842 261 D CB -0.816 40.055 40.800 0.118 0.000 0.957 261 D HN 0.059 nan 8.370 nan 0.000 0.484 262 A N 1.009 123.942 122.820 0.188 0.000 1.898 262 A HA -0.094 4.226 4.320 0.001 0.000 0.216 262 A C 2.250 179.873 177.584 0.065 0.000 1.181 262 A CA 0.650 52.831 52.037 0.240 0.000 0.620 262 A CB -0.736 18.587 19.000 0.537 0.000 0.819 262 A HN 0.208 nan 8.150 nan 0.000 0.442 263 L N -0.366 120.683 121.223 -0.290 0.000 2.046 263 L HA -0.177 4.164 4.340 0.001 0.000 0.208 263 L C 2.681 179.154 176.870 -0.662 0.000 1.077 263 L CA 2.190 56.626 54.840 -0.673 0.000 0.747 263 L CB -0.743 40.962 42.059 -0.588 0.000 0.896 263 L HN 0.427 nan 8.230 nan 0.000 0.432 264 T N -0.172 113.999 114.554 -0.637 0.000 2.684 264 T HA -0.180 4.171 4.350 0.001 0.000 0.267 264 T C 1.855 176.375 174.700 -0.299 0.000 1.036 264 T CA 1.372 63.028 62.100 -0.740 0.000 1.148 264 T CB -0.272 68.431 68.868 -0.275 0.000 0.863 264 T HN 0.500 nan 8.240 nan 0.000 0.436 265 A N 1.288 124.034 122.820 -0.123 0.000 1.969 265 A HA 0.275 4.596 4.320 0.001 0.000 0.218 265 A C 2.628 180.225 177.584 0.023 0.000 1.169 265 A CA 1.582 53.608 52.037 -0.018 0.000 0.635 265 A CB -0.974 18.030 19.000 0.008 0.000 0.810 265 A HN 0.500 nan 8.150 nan 0.000 0.445 266 A N -1.464 121.386 122.820 0.050 0.000 1.972 266 A HA -0.132 4.189 4.320 0.001 0.000 0.219 266 A C 2.087 179.748 177.584 0.129 0.000 1.169 266 A CA 1.596 53.717 52.037 0.140 0.000 0.635 266 A CB -0.759 18.457 19.000 0.361 0.000 0.810 266 A HN 0.725 nan 8.150 nan 0.000 0.446 267 Y N 0.445 120.722 120.300 -0.038 0.000 2.224 267 Y HA -0.158 4.393 4.550 0.001 0.000 0.289 267 Y C 2.273 178.218 175.900 0.076 0.000 1.146 267 Y CA 1.824 59.965 58.100 0.068 0.000 1.182 267 Y CB -0.159 38.357 38.460 0.094 0.000 0.983 267 Y HN 0.075 nan 8.280 nan 0.000 0.524 268 V N -1.004 118.994 119.914 0.140 0.000 2.407 268 V HA -0.304 3.817 4.120 0.001 0.000 0.248 268 V C 2.269 178.354 176.094 -0.014 0.000 1.055 268 V CA 1.718 64.059 62.300 0.070 0.000 1.049 268 V CB -0.761 31.106 31.823 0.073 0.000 0.662 268 V HN 0.338 nan 8.190 nan 0.000 0.455 269 V N -0.799 119.115 119.914 0.000 0.000 2.358 269 V HA -0.069 4.052 4.120 0.001 0.000 0.246 269 V C 0.786 176.874 176.094 -0.011 0.000 1.047 269 V CA 1.726 64.023 62.300 -0.006 0.000 1.035 269 V CB -0.181 31.646 31.823 0.006 0.000 0.658 269 V HN 0.600 nan 8.190 nan 0.000 0.452 270 D N -1.302 119.096 120.400 -0.004 0.000 2.764 270 D HA 0.158 4.799 4.640 0.001 0.000 0.227 270 D C 0.706 176.936 176.300 -0.117 0.000 1.347 270 D CA -0.366 53.643 54.000 0.015 0.000 0.953 270 D CB 1.695 42.633 40.800 0.230 0.000 1.476 270 D HN 0.391 nan 8.370 nan 0.000 0.585 271 Q N 2.079 121.683 119.800 -0.326 0.000 2.541 271 Q HA -0.025 4.316 4.340 0.001 0.000 0.215 271 Q C 0.560 176.444 176.000 -0.192 0.000 0.977 271 Q CA 0.710 56.140 55.803 -0.621 0.000 0.934 271 Q CB 0.106 28.481 28.738 -0.605 0.000 0.988 271 Q HN 0.259 nan 8.270 nan 0.000 0.521 272 K N 0.474 120.802 120.400 -0.122 0.000 2.515 272 K HA -0.022 4.299 4.320 0.001 0.000 0.196 272 K C 1.661 178.194 176.600 -0.112 0.000 1.038 272 K CA 0.629 56.797 56.287 -0.198 0.000 0.967 272 K CB 0.123 32.339 32.500 -0.474 0.000 0.780 272 K HN 0.059 nan 8.250 nan 0.000 0.483 273 V N 1.141 121.151 119.914 0.161 0.000 2.469 273 V HA -0.185 3.936 4.120 0.001 0.000 0.251 273 V C 0.803 177.107 176.094 0.350 0.000 1.064 273 V CA 1.530 64.058 62.300 0.379 0.000 1.066 273 V CB -0.374 31.732 31.823 0.473 0.000 0.667 273 V HN 0.420 nan 8.190 nan 0.000 0.461 274 A N -1.190 121.864 122.820 0.390 0.000 2.605 274 A HA 0.580 4.901 4.320 0.001 0.000 0.294 274 A C -0.909 176.820 177.584 0.240 0.000 1.062 274 A CA -0.741 51.467 52.037 0.285 0.000 0.682 274 A CB 0.939 20.101 19.000 0.271 0.000 1.278 274 A HN 0.119 nan 8.150 nan 0.000 0.410 275 N N -0.218 118.549 118.700 0.111 0.000 2.463 275 N HA 0.598 5.339 4.740 0.001 0.000 0.270 275 N C -0.323 175.213 175.510 0.044 0.000 1.205 275 N CA 0.078 53.181 53.050 0.087 0.000 0.974 275 N CB 1.759 40.274 38.487 0.047 0.000 1.197 275 N HN 1.114 nan 8.380 nan 0.000 0.504 276 V N -1.796 118.158 119.914 0.067 0.000 2.876 276 V HA 0.655 4.776 4.120 0.001 0.000 0.312 276 V C -1.067 175.100 176.094 0.122 0.000 1.085 276 V CA -1.026 61.306 62.300 0.054 0.000 0.945 276 V CB 2.223 34.107 31.823 0.102 0.000 1.017 276 V HN 0.696 nan 8.190 nan 0.000 0.428 277 D N 2.493 122.935 120.400 0.070 0.000 2.649 277 D HA 0.493 5.134 4.640 0.001 0.000 0.249 277 D C -3.074 173.195 176.300 -0.053 0.000 1.112 277 D CA -1.853 52.174 54.000 0.045 0.000 0.850 277 D CB 2.540 43.336 40.800 -0.006 0.000 1.399 277 D HN 0.483 nan 8.370 nan 0.000 0.503 278 P HA 0.159 nan 4.420 nan 0.000 0.271 278 P C -0.548 176.608 177.300 -0.240 0.000 1.220 278 P CA -0.324 62.526 63.100 -0.418 0.000 0.768 278 P CB 1.236 32.672 31.700 -0.439 0.000 0.848 279 V N 5.478 125.249 119.914 -0.239 0.000 2.851 279 V HA 0.334 4.455 4.120 0.001 0.000 0.307 279 V C -2.581 173.451 176.094 -0.103 0.000 1.129 279 V CA -2.066 60.147 62.300 -0.144 0.000 0.932 279 V CB 2.550 34.294 31.823 -0.131 0.000 1.024 279 V HN 0.402 nan 8.190 nan 0.000 0.426 280 P HA 0.413 nan 4.420 nan 0.000 0.287 280 P C -0.972 176.289 177.300 -0.064 0.000 1.307 280 P CA -0.154 62.986 63.100 0.067 0.000 0.777 280 P CB 0.418 32.155 31.700 0.061 0.000 0.883 281 I N 3.516 124.109 120.570 0.038 0.000 2.339 281 I HA 0.382 4.553 4.170 0.001 0.000 0.290 281 I C 0.419 176.496 176.117 -0.068 0.000 0.994 281 I CA -0.190 61.025 61.300 -0.141 0.000 1.191 281 I CB 1.516 39.305 38.000 -0.351 0.000 1.343 281 I HN 0.267 nan 8.210 nan 0.000 0.458 282 D N 4.979 125.244 120.400 -0.226 0.000 2.467 282 D HA 0.666 5.307 4.640 0.001 0.000 0.245 282 D C -1.141 175.100 176.300 -0.099 0.000 1.038 282 D CA -0.382 53.550 54.000 -0.113 0.000 1.038 282 D CB 2.680 43.326 40.800 -0.256 0.000 1.278 282 D HN 0.124 nan 8.370 nan 0.000 0.564 283 V N 1.139 121.049 119.914 -0.008 0.000 2.638 283 V HA 0.299 4.419 4.120 0.001 0.000 0.306 283 V C -0.222 175.870 176.094 -0.003 0.000 1.052 283 V CA -0.961 61.338 62.300 -0.002 0.000 0.885 283 V CB 1.967 33.845 31.823 0.092 0.000 0.999 283 V HN 0.387 nan 8.190 nan 0.000 0.424 284 V N 5.453 125.353 119.914 -0.023 0.000 2.439 284 V HA 0.115 4.236 4.120 0.001 0.000 0.271 284 V C 0.993 177.081 176.094 -0.010 0.000 1.040 284 V CA 0.437 62.724 62.300 -0.023 0.000 1.002 284 V CB 1.284 33.085 31.823 -0.037 0.000 1.000 284 V HN 0.860 nan 8.190 nan 0.000 0.477 285 V N 0.476 120.385 119.914 -0.009 0.000 3.578 285 V HA 0.297 4.417 4.120 0.001 0.000 0.290 285 V C 0.519 176.596 176.094 -0.030 0.000 1.376 285 V CA -0.097 62.194 62.300 -0.016 0.000 1.083 285 V CB -0.073 31.747 31.823 -0.006 0.000 0.911 285 V HN 0.725 nan 8.190 nan 0.000 0.433 286 D N 1.802 122.187 120.400 -0.026 0.000 2.341 286 D HA 0.210 4.851 4.640 0.001 0.000 0.245 286 D C -0.241 176.041 176.300 -0.030 0.000 1.106 286 D CA -0.163 53.820 54.000 -0.028 0.000 0.905 286 D CB 1.376 42.161 40.800 -0.024 0.000 1.202 286 D HN 0.083 nan 8.370 nan 0.000 0.426 287 K N 2.295 122.675 120.400 -0.032 0.000 2.243 287 K HA 0.058 4.379 4.320 0.001 0.000 0.232 287 K C -0.018 176.571 176.600 -0.018 0.000 1.237 287 K CA 0.053 56.322 56.287 -0.030 0.000 1.161 287 K CB -0.139 32.340 32.500 -0.035 0.000 1.505 287 K HN 0.205 nan 8.250 nan 0.000 0.271 288 Q N -0.098 119.694 119.800 -0.014 0.000 2.552 288 Q HA 0.345 4.686 4.340 0.001 0.000 0.289 288 Q C -1.804 174.186 176.000 -0.017 0.000 1.097 288 Q CA -2.246 53.547 55.803 -0.017 0.000 0.812 288 Q CB 0.420 29.144 28.738 -0.024 0.000 1.460 288 Q HN -0.007 nan 8.270 nan 0.000 0.452 289 P HA -0.128 nan 4.420 nan 0.000 0.218 289 P C 0.545 177.797 177.300 -0.080 0.000 1.148 289 P CA 1.351 64.421 63.100 -0.050 0.000 0.822 289 P CB 0.246 31.917 31.700 -0.049 0.000 0.784 290 N N -0.619 118.040 118.700 -0.068 0.000 2.295 290 N HA -0.030 4.711 4.740 0.001 0.000 0.221 290 N C 0.090 175.568 175.510 -0.052 0.000 1.129 290 N CA -0.071 52.928 53.050 -0.086 0.000 0.836 290 N CB -0.754 37.684 38.487 -0.081 0.000 1.040 290 N HN 0.186 nan 8.380 nan 0.000 0.494 291 E N 0.410 120.605 120.200 -0.008 0.000 2.529 291 E HA 0.185 4.536 4.350 0.001 0.000 0.259 291 E C 0.817 177.475 176.600 0.096 0.000 0.966 291 E CA 1.117 57.540 56.400 0.039 0.000 0.937 291 E CB -0.148 29.599 29.700 0.077 0.000 0.923 291 E HN 0.459 nan 8.360 nan 0.000 0.468 292 G N 2.444 111.274 108.800 0.051 0.000 2.176 292 G HA2 -0.318 3.643 3.960 0.001 0.000 0.253 292 G HA3 -0.318 3.643 3.960 0.001 0.000 0.253 292 G C 0.291 175.195 174.900 0.007 0.000 0.979 292 G CA 0.067 45.208 45.100 0.069 0.000 0.641 292 G HN 0.918 nan 8.290 nan 0.000 0.530 293 A N 0.729 123.525 122.820 -0.040 0.000 2.462 293 A HA 0.622 4.943 4.320 0.001 0.000 0.243 293 A C 0.921 178.450 177.584 -0.092 0.000 1.076 293 A CA 1.250 53.238 52.037 -0.082 0.000 0.773 293 A CB 0.177 19.118 19.000 -0.097 0.000 1.010 293 A HN 1.698 nan 8.150 nan 0.000 0.493 294 T N 0.287 114.763 114.554 -0.130 0.000 2.753 294 T HA 0.545 4.895 4.350 0.001 0.000 0.297 294 T C -0.115 174.468 174.700 -0.194 0.000 0.981 294 T CA -0.180 61.795 62.100 -0.208 0.000 0.956 294 T CB 0.184 68.869 68.868 -0.306 0.000 0.936 294 T HN 1.518 nan 8.240 nan 0.000 0.463 295 V N 1.235 121.035 119.914 -0.191 0.000 2.815 295 V HA 0.701 4.822 4.120 0.001 0.000 0.314 295 V C -0.061 175.914 176.094 -0.198 0.000 1.064 295 V CA -1.705 60.492 62.300 -0.170 0.000 0.952 295 V CB 1.457 33.197 31.823 -0.140 0.000 1.020 295 V HN 0.860 nan 8.190 nan 0.000 0.439 296 R N 1.337 121.734 120.500 -0.171 0.000 2.491 296 R HA 0.539 4.880 4.340 0.001 0.000 0.283 296 R C 0.047 176.224 176.300 -0.205 0.000 1.072 296 R CA 0.194 56.187 56.100 -0.178 0.000 1.048 296 R CB 1.039 31.258 30.300 -0.134 0.000 0.983 296 R HN 0.954 nan 8.270 nan 0.000 0.450 297 T N 0.191 114.582 114.554 -0.272 0.000 2.863 297 T HA 0.179 4.530 4.350 0.001 0.000 0.285 297 T C -0.233 174.337 174.700 -0.217 0.000 1.009 297 T CA -0.877 61.041 62.100 -0.303 0.000 0.989 297 T CB 1.126 69.661 68.868 -0.556 0.000 1.004 297 T HN 0.481 nan 8.240 nan 0.000 0.455 298 D N 2.688 123.001 120.400 -0.145 0.000 2.368 298 D HA 0.254 4.895 4.640 0.001 0.000 0.218 298 D C 0.795 177.064 176.300 -0.053 0.000 1.112 298 D CA -0.058 53.892 54.000 -0.083 0.000 0.834 298 D CB 0.451 41.214 40.800 -0.062 0.000 0.953 298 D HN 0.725 nan 8.370 nan 0.000 0.505 299 A N 1.275 124.053 122.820 -0.070 0.000 2.546 299 A HA 0.340 4.661 4.320 0.001 0.000 0.243 299 A C 0.868 178.488 177.584 0.061 0.000 1.063 299 A CA 0.081 52.120 52.037 0.003 0.000 0.757 299 A CB -0.163 18.857 19.000 0.032 0.000 0.991 299 A HN 0.292 nan 8.150 nan 0.000 0.503 300 E N 2.528 122.757 120.200 0.049 0.000 2.452 300 E HA 0.264 4.615 4.350 0.001 0.000 0.261 300 E C 0.652 177.298 176.600 0.076 0.000 0.987 300 E CA 0.221 56.652 56.400 0.051 0.000 0.926 300 E CB -0.356 29.363 29.700 0.030 0.000 0.934 300 E HN 0.953 nan 8.360 nan 0.000 0.452 301 N N -1.046 117.694 118.700 0.067 0.000 2.741 301 N HA -0.203 4.537 4.740 0.001 0.000 0.251 301 N C -0.475 175.077 175.510 0.071 0.000 1.112 301 N CA 1.301 54.384 53.050 0.054 0.000 0.750 301 N CB -2.354 36.151 38.487 0.030 0.000 1.119 301 N HN 0.756 nan 8.380 nan 0.000 0.561 302 Y N 1.790 122.086 120.300 -0.008 0.000 2.425 302 Y HA 0.272 4.822 4.550 0.001 0.000 0.331 302 Y C -1.607 174.288 175.900 -0.007 0.000 1.157 302 Y CA -1.303 56.794 58.100 -0.005 0.000 1.372 302 Y CB 0.582 39.035 38.460 -0.013 0.000 1.253 302 Y HN -0.015 nan 8.280 nan 0.000 0.536 303 P HA 0.059 nan 4.420 nan 0.000 0.266 303 P C -0.962 176.337 177.300 -0.001 0.000 1.195 303 P CA 0.240 63.241 63.100 -0.166 0.000 0.768 303 P CB 0.462 32.009 31.700 -0.253 0.000 0.838 304 L N 2.115 123.316 121.223 -0.036 0.000 2.375 304 L HA 0.417 4.757 4.340 0.001 0.000 0.271 304 L C 0.658 177.415 176.870 -0.188 0.000 1.107 304 L CA -0.064 54.693 54.840 -0.138 0.000 0.806 304 L CB 0.919 42.796 42.059 -0.303 0.000 1.146 304 L HN 0.303 nan 8.230 nan 0.000 0.447 305 T N 1.627 116.043 114.554 -0.229 0.000 2.841 305 T HA 0.472 4.823 4.350 0.001 0.000 0.283 305 T C -0.622 173.878 174.700 -0.334 0.000 1.000 305 T CA -0.330 61.705 62.100 -0.109 0.000 0.977 305 T CB 0.798 69.746 68.868 0.133 0.000 0.979 305 T HN 0.091 nan 8.240 nan 0.000 0.446 306 F N 2.598 122.567 119.950 0.031 0.000 2.368 306 F HA 0.358 4.886 4.527 0.001 0.000 0.362 306 F C 0.459 176.201 175.800 -0.097 0.000 1.137 306 F CA -0.820 57.165 58.000 -0.026 0.000 1.161 306 F CB 0.289 39.278 39.000 -0.018 0.000 1.265 306 F HN 0.166 nan 8.300 nan 0.000 0.530 307 V N 3.862 123.750 119.914 -0.044 0.000 2.488 307 V HA 0.441 4.561 4.120 0.001 0.000 0.277 307 V C 0.645 176.608 176.094 -0.218 0.000 1.046 307 V CA -0.960 61.261 62.300 -0.132 0.000 0.986 307 V CB 0.725 32.474 31.823 -0.122 0.000 0.989 307 V HN 0.814 nan 8.190 nan 0.000 0.475 308 A N 7.381 129.927 122.820 -0.458 0.000 2.425 308 A HA 0.618 4.939 4.320 0.001 0.000 0.249 308 A C 0.340 177.736 177.584 -0.312 0.000 1.084 308 A CA -0.216 51.470 52.037 -0.585 0.000 0.781 308 A CB 0.237 18.347 19.000 -1.483 0.000 1.019 308 A HN 0.836 nan 8.150 nan 0.000 0.490 309 R N 1.319 121.714 120.500 -0.175 0.000 2.725 309 R HA 0.340 4.681 4.340 0.001 0.000 0.277 309 R C -0.816 175.466 176.300 -0.030 0.000 0.987 309 R CA -0.878 55.170 56.100 -0.086 0.000 0.901 309 R CB 1.101 31.367 30.300 -0.056 0.000 1.207 309 R HN 0.910 nan 8.270 nan 0.000 0.463 310 N N 1.094 119.789 118.700 -0.009 0.000 2.669 310 N HA -0.145 4.595 4.740 0.001 0.000 0.266 310 N C -2.408 173.134 175.510 0.053 0.000 1.024 310 N CA 0.057 53.120 53.050 0.021 0.000 0.766 310 N CB -0.820 37.677 38.487 0.017 0.000 0.898 310 N HN 0.435 nan 8.380 nan 0.000 0.548 311 P HA -0.035 nan 4.420 nan 0.000 0.267 311 P C -0.269 177.116 177.300 0.142 0.000 1.200 311 P CA 0.457 63.644 63.100 0.145 0.000 0.772 311 P CB 0.667 32.475 31.700 0.180 0.000 0.855 312 E N 1.733 122.042 120.200 0.182 0.000 1.791 312 E HA 0.147 4.498 4.350 0.001 0.000 0.263 312 E C 1.357 178.120 176.600 0.272 0.000 1.213 312 E CA -0.136 56.380 56.400 0.193 0.000 0.991 312 E CB 0.350 30.152 29.700 0.170 0.000 1.068 312 E HN 0.419 nan 8.360 nan 0.000 0.417 313 A N 4.091 127.033 122.820 0.203 0.000 1.873 313 A HA -0.268 4.052 4.320 0.001 0.000 0.218 313 A C 1.912 179.632 177.584 0.227 0.000 1.193 313 A CA 1.495 53.664 52.037 0.220 0.000 0.629 313 A CB -0.210 18.868 19.000 0.131 0.000 0.826 313 A HN 0.542 nan 8.150 nan 0.000 0.447 314 E N -1.628 118.672 120.200 0.166 0.000 2.085 314 E HA -0.203 4.148 4.350 0.001 0.000 0.194 314 E C 1.823 178.513 176.600 0.150 0.000 0.994 314 E CA 1.336 57.809 56.400 0.121 0.000 0.801 314 E CB -0.304 29.462 29.700 0.110 0.000 0.743 314 E HN 0.684 nan 8.360 nan 0.000 0.453 315 F N 1.039 121.039 119.950 0.083 0.000 2.102 315 F HA -0.232 4.296 4.527 0.001 0.000 0.298 315 F C 2.069 177.932 175.800 0.104 0.000 1.105 315 F CA 1.368 59.416 58.000 0.081 0.000 1.239 315 F CB -0.355 38.702 39.000 0.096 0.000 0.991 315 F HN -0.010 nan 8.300 nan 0.000 0.474 316 F N 0.655 120.641 119.950 0.061 0.000 2.113 316 F HA -0.150 4.377 4.527 0.001 0.000 0.297 316 F C 1.890 177.641 175.800 -0.081 0.000 1.103 316 F CA 1.775 59.756 58.000 -0.031 0.000 1.248 316 F CB -0.873 38.175 39.000 0.079 0.000 0.999 316 F HN -0.033 nan 8.300 nan 0.000 0.475 317 L N 0.198 121.205 121.223 -0.359 0.000 2.042 317 L HA -0.231 4.110 4.340 0.001 0.000 0.210 317 L C 2.190 178.904 176.870 -0.260 0.000 1.076 317 L CA 1.539 56.056 54.840 -0.538 0.000 0.749 317 L CB -0.887 40.886 42.059 -0.477 0.000 0.893 317 L HN 0.116 nan 8.230 nan 0.000 0.432 318 D N -0.462 119.820 120.400 -0.197 0.000 2.117 318 D HA -0.210 4.431 4.640 0.001 0.000 0.198 318 D C 2.151 178.291 176.300 -0.267 0.000 0.982 318 D CA 1.116 55.011 54.000 -0.176 0.000 0.828 318 D CB -0.116 40.597 40.800 -0.145 0.000 0.967 318 D HN 0.271 nan 8.370 nan 0.000 0.464 319 M N 0.127 119.493 119.600 -0.390 0.000 2.080 319 M HA -0.190 4.291 4.480 0.001 0.000 0.260 319 M C 1.996 178.118 176.300 -0.297 0.000 1.068 319 M CA 1.230 56.301 55.300 -0.382 0.000 1.109 319 M CB 0.001 32.338 32.600 -0.438 0.000 1.342 319 M HN 0.047 nan 8.290 nan 0.000 0.405 320 L N 0.732 121.735 121.223 -0.367 0.000 2.056 320 L HA -0.122 4.219 4.340 0.001 0.000 0.207 320 L C 2.057 178.854 176.870 -0.121 0.000 1.078 320 L CA 1.679 56.355 54.840 -0.273 0.000 0.749 320 L CB -0.729 41.073 42.059 -0.428 0.000 0.901 320 L HN 0.359 nan 8.230 nan 0.000 0.433 321 L N -0.638 120.493 121.223 -0.153 0.000 2.046 321 L HA -0.224 4.116 4.340 0.001 0.000 0.208 321 L C 2.849 179.576 176.870 -0.238 0.000 1.077 321 L CA 1.654 56.331 54.840 -0.271 0.000 0.747 321 L CB -0.427 41.398 42.059 -0.390 0.000 0.896 321 L HN 0.352 nan 8.230 nan 0.000 0.432 322 R N -0.458 119.908 120.500 -0.224 0.000 2.066 322 R HA -0.149 4.192 4.340 0.001 0.000 0.232 322 R C 2.319 178.491 176.300 -0.214 0.000 1.131 322 R CA 1.817 57.782 56.100 -0.225 0.000 0.955 322 R CB -0.168 30.016 30.300 -0.194 0.000 0.851 322 R HN 0.194 nan 8.270 nan 0.000 0.432 323 S N 0.544 116.139 115.700 -0.176 0.000 2.400 323 S HA -0.119 4.352 4.470 0.001 0.000 0.232 323 S C 1.749 176.267 174.600 -0.137 0.000 1.025 323 S CA 1.185 59.299 58.200 -0.143 0.000 0.993 323 S CB -0.133 62.991 63.200 -0.126 0.000 0.808 323 S HN 0.570 nan 8.310 nan 0.000 0.478 324 A N 0.937 123.683 122.820 -0.123 0.000 2.239 324 A HA 0.085 4.406 4.320 0.001 0.000 0.209 324 A C 1.731 179.195 177.584 -0.199 0.000 1.171 324 A CA 0.355 52.342 52.037 -0.083 0.000 0.768 324 A CB -0.195 18.866 19.000 0.102 0.000 0.790 324 A HN 0.375 nan 8.150 nan 0.000 0.478 325 R N -0.985 119.278 120.500 -0.395 0.000 2.393 325 R HA 0.265 4.606 4.340 0.001 0.000 0.244 325 R C 1.793 177.850 176.300 -0.405 0.000 0.920 325 R CA 0.551 56.108 56.100 -0.906 0.000 1.076 325 R CB 0.074 29.680 30.300 -1.157 0.000 1.119 325 R HN 0.415 nan 8.270 nan 0.000 0.524 326 A N 1.105 123.832 122.820 -0.155 0.000 2.019 326 A HA -0.107 4.214 4.320 0.001 0.000 0.219 326 A C 1.203 178.833 177.584 0.077 0.000 1.164 326 A CA 1.254 53.270 52.037 -0.034 0.000 0.644 326 A CB -0.361 18.619 19.000 -0.034 0.000 0.805 326 A HN 0.588 nan 8.150 nan 0.000 0.449 327 C N 0.000 119.391 119.300 0.152 0.000 2.653 327 C HA 0.000 4.461 4.460 0.001 0.000 0.325 327 C CA 0.000 59.138 59.018 0.200 0.000 1.963 327 C CB 0.000 27.787 27.740 0.079 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568