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 2qnr_1_B DATA FIRST_RESID 36 DATA SEQUENCE FEFTLXVVGE SGLGKSTLIN SLFLTXXXXX XXXXXXXXKI ERTVQIEAST DATA SEQUENCE VEIEEXXVKL RLTVVDTPXX XXXXXCRDCF KTIISYIDEQ FERYLHDESG DATA SEQUENCE LNRRHIIDNR VHCCFYFISP FGHGLKPLDV AFXKAIHNKV NIVPVIAKAD DATA SEQUENCE TLTLKERERL KKRILDEIEE HNIKIYHLPD XXXXXXXXFK EQTRLLKASI DATA SEQUENCE PFSVVGSNQL IEXXXXXVRG RLYPWGVVEV ENPEHNDFLK LRTXLITHXQ DATA SEQUENCE DLQEVTQDLH YENFRSERLK R 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 36 F HA 0.000 nan 4.527 nan 0.000 0.279 36 F C 0.000 175.851 175.800 0.085 0.000 0.967 36 F CA 0.000 58.032 58.000 0.054 0.000 1.383 36 F CB 0.000 39.025 39.000 0.041 0.000 1.145 37 E N 5.626 125.374 120.200 -0.754 0.000 2.171 37 E HA 0.557 4.907 4.350 -0.001 0.000 0.271 37 E C -1.803 174.458 176.600 -0.565 0.000 0.916 37 E CA -0.750 55.367 56.400 -0.473 0.000 0.774 37 E CB 2.544 32.124 29.700 -0.200 0.000 1.128 37 E HN 0.418 nan 8.360 nan 0.000 0.403 38 F N 1.455 121.200 119.950 -0.343 0.000 2.561 38 F HA 0.350 4.877 4.527 -0.001 0.000 0.313 38 F C -0.929 174.876 175.800 0.008 0.000 1.126 38 F CA -0.400 57.566 58.000 -0.057 0.000 0.918 38 F CB 1.992 40.989 39.000 -0.006 0.000 1.199 38 F HN 0.215 nan 8.300 nan 0.000 0.444 39 T N 7.056 121.311 114.554 -0.498 0.000 2.779 39 T HA 0.595 4.944 4.350 -0.001 0.000 0.280 39 T C -1.039 173.341 174.700 -0.533 0.000 0.987 39 T CA -0.383 61.445 62.100 -0.454 0.000 0.966 39 T CB 1.295 69.863 68.868 -0.500 0.000 0.933 39 T HN 0.509 nan 8.240 nan 0.000 0.442 43 V N 0.754 120.632 119.914 -0.061 0.000 3.102 43 V HA 1.178 5.297 4.120 -0.001 0.000 0.312 43 V C 0.092 176.064 176.094 -0.203 0.000 1.135 43 V CA -0.055 62.159 62.300 -0.144 0.000 1.022 43 V CB 1.746 33.512 31.823 -0.095 0.000 1.056 43 V HN 2.412 nan 8.190 nan 0.000 0.436 44 G N 0.845 109.527 108.800 -0.198 0.000 2.333 44 G HA2 0.224 4.183 3.960 -0.001 0.000 0.330 44 G HA3 0.224 4.183 3.960 -0.001 0.000 0.330 44 G C -1.074 173.786 174.900 -0.066 0.000 1.465 44 G CA -0.652 44.392 45.100 -0.094 0.000 0.996 44 G HN 1.079 nan 8.290 nan 0.000 0.655 45 E N 0.313 120.518 120.200 0.008 0.000 2.467 45 E HA 0.318 4.667 4.350 -0.001 0.000 0.264 45 E C 1.262 177.841 176.600 -0.035 0.000 1.020 45 E CA 0.691 57.085 56.400 -0.010 0.000 0.945 45 E CB 0.589 30.309 29.700 0.034 0.000 0.942 45 E HN 0.804 nan 8.360 nan 0.000 0.449 46 S N 1.352 117.022 115.700 -0.050 0.000 2.584 46 S HA 0.344 4.813 4.470 -0.001 0.000 0.270 46 S C 1.138 175.723 174.600 -0.026 0.000 1.346 46 S CA -0.160 58.009 58.200 -0.052 0.000 1.018 46 S CB 1.148 64.315 63.200 -0.055 0.000 0.899 46 S HN 0.924 nan 8.310 nan 0.000 0.542 47 G N 0.949 109.735 108.800 -0.024 0.000 2.159 47 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.256 47 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.256 47 G C 0.275 175.170 174.900 -0.007 0.000 0.977 47 G CA 0.360 45.455 45.100 -0.009 0.000 0.652 47 G HN 0.830 nan 8.290 nan 0.000 0.531 48 L N 0.101 121.330 121.223 0.009 0.000 2.700 48 L HA 0.438 4.777 4.340 -0.001 0.000 0.234 48 L C 1.978 178.938 176.870 0.149 0.000 1.156 48 L CA 0.493 55.378 54.840 0.077 0.000 0.946 48 L CB -0.026 42.129 42.059 0.159 0.000 1.216 48 L HN 0.894 nan 8.230 nan 0.000 0.493 49 G N 0.480 109.322 108.800 0.071 0.000 2.143 49 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.248 49 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.248 49 G C 1.016 175.963 174.900 0.078 0.000 0.991 49 G CA 0.550 45.708 45.100 0.096 0.000 0.689 49 G HN 0.399 nan 8.290 nan 0.000 0.522 50 K N 0.219 120.549 120.400 -0.118 0.000 2.057 50 K HA -0.034 4.286 4.320 -0.001 0.000 0.207 50 K C 2.654 179.179 176.600 -0.125 0.000 1.049 50 K CA 1.648 57.697 56.287 -0.397 0.000 0.931 50 K CB -0.238 31.905 32.500 -0.595 0.000 0.714 50 K HN 0.368 nan 8.250 nan 0.000 0.440 51 S N 0.561 116.222 115.700 -0.065 0.000 2.368 51 S HA -0.093 4.376 4.470 -0.001 0.000 0.224 51 S C 2.032 176.664 174.600 0.052 0.000 1.029 51 S CA 1.562 59.760 58.200 -0.003 0.000 0.988 51 S CB -0.319 62.870 63.200 -0.017 0.000 0.838 51 S HN 0.327 nan 8.310 nan 0.000 0.462 52 T N 2.687 117.270 114.554 0.048 0.000 2.803 52 T HA -0.052 4.298 4.350 -0.001 0.000 0.269 52 T C 1.735 176.500 174.700 0.108 0.000 1.052 52 T CA 0.979 63.117 62.100 0.064 0.000 1.136 52 T CB -0.367 68.531 68.868 0.049 0.000 0.864 52 T HN 0.169 nan 8.240 nan 0.000 0.467 53 L N 0.742 122.065 121.223 0.167 0.000 2.005 53 L HA 0.012 4.352 4.340 -0.001 0.000 0.207 53 L C 2.141 179.178 176.870 0.279 0.000 1.072 53 L CA 1.397 56.395 54.840 0.263 0.000 0.744 53 L CB -0.502 41.815 42.059 0.429 0.000 0.895 53 L HN 0.108 nan 8.230 nan 0.000 0.433 54 I N 0.243 120.976 120.570 0.272 0.000 2.118 54 I HA -0.331 3.838 4.170 -0.001 0.000 0.241 54 I C 2.249 178.582 176.117 0.360 0.000 1.070 54 I CA 1.518 63.028 61.300 0.350 0.000 1.327 54 I CB -1.723 36.451 38.000 0.290 0.000 1.034 54 I HN 0.375 nan 8.210 nan 0.000 0.405 55 N N 0.833 119.676 118.700 0.238 0.000 2.132 55 N HA -0.169 4.571 4.740 -0.001 0.000 0.191 55 N C 1.963 177.583 175.510 0.183 0.000 1.015 55 N CA 1.825 54.996 53.050 0.202 0.000 0.864 55 N CB -0.267 38.285 38.487 0.110 0.000 1.006 55 N HN 0.276 nan 8.380 nan 0.000 0.430 56 S N 0.164 115.951 115.700 0.146 0.000 2.371 56 S HA 0.034 4.504 4.470 -0.001 0.000 0.224 56 S C 1.964 176.679 174.600 0.192 0.000 1.029 56 S CA 0.486 58.741 58.200 0.091 0.000 0.978 56 S CB -0.248 62.923 63.200 -0.048 0.000 0.833 56 S HN 0.246 nan 8.310 nan 0.000 0.466 57 L N -0.243 121.071 121.223 0.151 0.000 2.081 57 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 57 L C 1.607 178.150 176.870 -0.544 0.000 1.080 57 L CA 1.567 56.235 54.840 -0.288 0.000 0.754 57 L CB -0.387 41.205 42.059 -0.778 0.000 0.893 57 L HN 0.338 nan 8.230 nan 0.000 0.433 58 F N -2.396 117.644 119.950 0.151 0.000 2.752 58 F HA 0.404 4.930 4.527 -0.001 0.000 0.310 58 F C 1.041 176.887 175.800 0.077 0.000 1.097 58 F CA 0.250 58.309 58.000 0.098 0.000 1.238 58 F CB 0.097 39.145 39.000 0.080 0.000 1.061 58 F HN -0.241 nan 8.300 nan 0.000 0.591 59 L N 1.258 122.615 121.223 0.224 0.000 3.385 59 L HA 0.082 4.422 4.340 -0.001 0.000 0.550 59 L C -0.038 176.913 176.870 0.135 0.000 1.326 59 L CA 0.623 55.547 54.840 0.141 0.000 0.932 59 L CB -2.961 39.157 42.059 0.097 0.000 1.684 59 L HN 0.563 nan 8.230 nan 0.000 0.848 75 I N 1.067 121.568 120.570 -0.114 0.000 2.494 75 I HA 0.742 4.911 4.170 -0.001 0.000 0.289 75 I C 0.816 176.870 176.117 -0.105 0.000 1.106 75 I CA 0.832 62.059 61.300 -0.121 0.000 1.369 75 I CB -0.158 37.743 38.000 -0.164 0.000 1.410 75 I HN 1.285 nan 8.210 nan 0.000 0.523 76 E N 3.205 123.361 120.200 -0.074 0.000 2.712 76 E HA 0.630 4.980 4.350 -0.001 0.000 0.221 76 E C 0.733 177.315 176.600 -0.030 0.000 0.943 76 E CA 0.716 57.086 56.400 -0.050 0.000 1.259 76 E CB -0.022 29.653 29.700 -0.041 0.000 1.167 76 E HN 2.022 nan 8.360 nan 0.000 0.569 77 R N -0.803 119.677 120.500 -0.032 0.000 2.548 77 R HA 0.809 5.149 4.340 -0.001 0.000 0.280 77 R C 1.425 177.724 176.300 -0.002 0.000 1.061 77 R CA 0.559 56.652 56.100 -0.011 0.000 0.915 77 R CB -0.298 29.994 30.300 -0.012 0.000 1.210 77 R HN 0.632 nan 8.270 nan 0.000 0.442 78 T N 0.944 115.519 114.554 0.036 0.000 2.649 78 T HA -0.058 4.291 4.350 -0.001 0.000 0.268 78 T C 2.399 177.146 174.700 0.078 0.000 1.036 78 T CA 4.263 66.422 62.100 0.099 0.000 1.157 78 T CB -1.000 67.937 68.868 0.115 0.000 0.861 78 T HN 1.857 nan 8.240 nan 0.000 0.445 79 V N 0.898 120.833 119.914 0.036 0.000 2.252 79 V HA -0.115 4.005 4.120 -0.001 0.000 0.255 79 V C 2.834 178.917 176.094 -0.019 0.000 1.071 79 V CA 4.462 66.770 62.300 0.013 0.000 1.050 79 V CB -1.737 30.085 31.823 -0.002 0.000 0.654 79 V HN 0.824 nan 8.190 nan 0.000 0.448 80 Q N -0.841 118.931 119.800 -0.047 0.000 2.297 80 Q HA 0.165 4.504 4.340 -0.001 0.000 0.204 80 Q C 2.368 178.289 176.000 -0.133 0.000 0.962 80 Q CA 2.942 58.698 55.803 -0.079 0.000 0.879 80 Q CB -1.282 27.410 28.738 -0.077 0.000 0.947 80 Q HN 1.683 nan 8.270 nan 0.000 0.462 81 I N 0.441 120.897 120.570 -0.190 0.000 2.353 81 I HA 0.127 4.297 4.170 -0.001 0.000 0.248 81 I C 2.498 178.403 176.117 -0.353 0.000 1.119 81 I CA 2.315 63.391 61.300 -0.372 0.000 1.417 81 I CB -1.654 35.959 38.000 -0.645 0.000 1.078 81 I HN 0.721 nan 8.210 nan 0.000 0.421 82 E N 0.864 120.972 120.200 -0.153 0.000 2.051 82 E HA -0.062 4.288 4.350 -0.001 0.000 0.192 82 E C 2.560 179.129 176.600 -0.051 0.000 0.991 82 E CA 1.924 58.320 56.400 -0.007 0.000 0.799 82 E CB -1.311 28.443 29.700 0.089 0.000 0.748 82 E HN 1.394 nan 8.360 nan 0.000 0.449 83 A N 0.636 123.420 122.820 -0.059 0.000 2.032 83 A HA 0.081 4.400 4.320 -0.001 0.000 0.221 83 A C 2.805 180.342 177.584 -0.078 0.000 1.165 83 A CA 2.694 54.695 52.037 -0.060 0.000 0.645 83 A CB -0.877 18.090 19.000 -0.056 0.000 0.807 83 A HN 0.929 nan 8.150 nan 0.000 0.453 84 S N -1.027 114.606 115.700 -0.112 0.000 2.489 84 S HA 0.354 4.823 4.470 -0.001 0.000 0.228 84 S C 1.232 175.764 174.600 -0.113 0.000 0.995 84 S CA 1.237 59.365 58.200 -0.120 0.000 0.934 84 S CB -0.998 62.106 63.200 -0.159 0.000 0.771 84 S HN 0.829 nan 8.310 nan 0.000 0.522 85 T N 1.166 115.656 114.554 -0.107 0.000 2.779 85 T HA 0.648 4.998 4.350 -0.001 0.000 0.296 85 T C 0.039 174.694 174.700 -0.075 0.000 0.938 85 T CA 0.148 62.192 62.100 -0.093 0.000 1.119 85 T CB -0.149 68.681 68.868 -0.063 0.000 0.891 85 T HN 0.879 nan 8.240 nan 0.000 0.526 86 V N 1.433 121.299 119.914 -0.081 0.000 2.539 86 V HA 0.914 5.033 4.120 -0.001 0.000 0.292 86 V C 0.240 176.282 176.094 -0.086 0.000 1.045 86 V CA -0.637 61.617 62.300 -0.077 0.000 0.945 86 V CB 0.814 32.591 31.823 -0.077 0.000 0.993 86 V HN 1.177 nan 8.190 nan 0.000 0.464 87 E N 2.875 123.029 120.200 -0.076 0.000 2.145 87 E HA 0.839 5.189 4.350 -0.001 0.000 0.270 87 E C -0.692 175.858 176.600 -0.083 0.000 0.906 87 E CA 0.134 56.488 56.400 -0.077 0.000 0.761 87 E CB 1.320 30.987 29.700 -0.055 0.000 1.116 87 E HN 2.491 nan 8.360 nan 0.000 0.408 88 I N -0.465 120.040 120.570 -0.109 0.000 2.785 88 I HA 0.995 5.165 4.170 -0.001 0.000 0.302 88 I C 0.133 176.208 176.117 -0.070 0.000 1.069 88 I CA -0.620 60.618 61.300 -0.103 0.000 1.045 88 I CB 1.219 39.115 38.000 -0.173 0.000 1.236 88 I HN 1.008 nan 8.210 nan 0.000 0.429 89 E N 2.316 122.495 120.200 -0.035 0.000 2.155 89 E HA 0.814 5.164 4.350 -0.001 0.000 0.264 89 E C -0.424 176.186 176.600 0.017 0.000 0.886 89 E CA 0.140 56.539 56.400 -0.001 0.000 0.752 89 E CB 0.839 30.543 29.700 0.008 0.000 1.133 89 E HN 2.248 nan 8.360 nan 0.000 0.414 94 K N 3.894 124.332 120.400 0.064 0.000 2.315 94 K HA 0.465 4.785 4.320 -0.001 0.000 0.291 94 K C -0.567 176.035 176.600 0.004 0.000 1.074 94 K CA -0.199 56.095 56.287 0.011 0.000 0.936 94 K CB 0.808 33.300 32.500 -0.012 0.000 1.049 94 K HN 0.444 nan 8.250 nan 0.000 0.471 95 L N 3.876 125.098 121.223 -0.001 0.000 2.309 95 L HA 0.367 4.707 4.340 -0.001 0.000 0.282 95 L C -0.659 176.169 176.870 -0.070 0.000 1.036 95 L CA -0.175 54.663 54.840 -0.003 0.000 0.806 95 L CB 0.906 42.935 42.059 -0.050 0.000 1.220 95 L HN 0.493 nan 8.230 nan 0.000 0.429 96 R N 5.974 126.434 120.500 -0.067 0.000 2.534 96 R HA 0.654 4.994 4.340 -0.001 0.000 0.301 96 R C -1.511 174.726 176.300 -0.105 0.000 0.961 96 R CA -0.787 55.255 56.100 -0.097 0.000 0.871 96 R CB 1.413 31.654 30.300 -0.098 0.000 1.170 96 R HN 0.529 nan 8.270 nan 0.000 0.446 97 L N 1.811 122.964 121.223 -0.116 0.000 2.322 97 L HA 0.551 4.890 4.340 -0.001 0.000 0.281 97 L C -0.263 176.547 176.870 -0.100 0.000 1.014 97 L CA -0.684 54.096 54.840 -0.100 0.000 0.815 97 L CB 2.279 44.276 42.059 -0.103 0.000 1.247 97 L HN 0.576 nan 8.230 nan 0.000 0.421 98 T N 2.214 116.703 114.554 -0.107 0.000 3.038 98 T HA 0.365 4.715 4.350 -0.001 0.000 0.344 98 T C -0.379 174.234 174.700 -0.145 0.000 1.054 98 T CA -0.345 61.670 62.100 -0.143 0.000 1.092 98 T CB 1.296 70.067 68.868 -0.161 0.000 1.031 98 T HN 0.164 nan 8.240 nan 0.000 0.482 99 V N 4.015 123.845 119.914 -0.140 0.000 2.394 99 V HA 0.560 4.680 4.120 -0.001 0.000 0.282 99 V C -0.130 175.864 176.094 -0.166 0.000 1.031 99 V CA -0.612 61.605 62.300 -0.139 0.000 0.881 99 V CB 1.631 33.383 31.823 -0.118 0.000 0.982 99 V HN 0.643 nan 8.190 nan 0.000 0.451 100 V N 3.800 123.610 119.914 -0.172 0.000 2.409 100 V HA 0.373 4.492 4.120 -0.001 0.000 0.290 100 V C -0.645 175.336 176.094 -0.188 0.000 1.017 100 V CA -0.927 61.261 62.300 -0.187 0.000 0.841 100 V CB 1.762 33.466 31.823 -0.198 0.000 1.003 100 V HN 0.773 nan 8.190 nan 0.000 0.426 101 D N 3.633 123.925 120.400 -0.181 0.000 2.383 101 D HA 0.341 4.981 4.640 -0.001 0.000 0.252 101 D C 0.709 176.874 176.300 -0.226 0.000 1.166 101 D CA 0.312 54.208 54.000 -0.174 0.000 0.879 101 D CB 1.496 42.211 40.800 -0.140 0.000 1.164 101 D HN 0.721 nan 8.370 nan 0.000 0.462 102 T N 0.041 114.451 114.554 -0.240 0.000 2.912 102 T HA 0.609 4.959 4.350 -0.001 0.000 0.280 102 T C -2.207 172.342 174.700 -0.251 0.000 0.989 102 T CA -1.776 60.100 62.100 -0.373 0.000 0.995 102 T CB 1.150 69.770 68.868 -0.412 0.000 1.077 102 T HN -0.001 nan 8.240 nan 0.000 0.531 112 R N 1.139 121.665 120.500 0.042 0.000 2.323 112 R HA 0.090 4.429 4.340 -0.001 0.000 0.198 112 R C 1.173 177.533 176.300 0.099 0.000 0.988 112 R CA 1.805 58.012 56.100 0.178 0.000 1.041 112 R CB -1.138 29.289 30.300 0.212 0.000 0.926 112 R HN 0.636 nan 8.270 nan 0.000 0.476 113 D N -0.840 119.562 120.400 0.003 0.000 2.219 113 D HA -0.111 4.528 4.640 -0.001 0.000 0.205 113 D C 1.963 178.219 176.300 -0.072 0.000 0.970 113 D CA 1.201 55.193 54.000 -0.013 0.000 0.851 113 D CB -0.465 40.322 40.800 -0.023 0.000 0.943 113 D HN 0.489 nan 8.370 nan 0.000 0.488 114 C N -0.285 118.902 119.300 -0.190 0.000 2.413 114 C HA -0.195 4.264 4.460 -0.001 0.000 0.276 114 C C 2.511 177.282 174.990 -0.366 0.000 1.248 114 C CA 0.588 59.411 59.018 -0.324 0.000 1.742 114 C CB -1.569 25.866 27.740 -0.509 0.000 2.017 114 C HN 0.285 nan 8.230 nan 0.000 0.481 115 F N 1.191 120.976 119.950 -0.275 0.000 2.171 115 F HA -0.081 4.445 4.527 -0.001 0.000 0.300 115 F C 2.506 178.257 175.800 -0.083 0.000 1.090 115 F CA 1.898 59.651 58.000 -0.411 0.000 1.293 115 F CB -0.393 38.279 39.000 -0.547 0.000 1.013 115 F HN 0.214 nan 8.300 nan 0.000 0.486 116 K N -0.263 120.215 120.400 0.130 0.000 2.097 116 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 116 K C 1.928 178.591 176.600 0.104 0.000 1.050 116 K CA 1.782 58.145 56.287 0.127 0.000 0.938 116 K CB -0.513 32.041 32.500 0.090 0.000 0.718 116 K HN 0.154 nan 8.250 nan 0.000 0.442 117 T N 1.563 116.147 114.554 0.049 0.000 2.821 117 T HA -0.052 4.297 4.350 -0.001 0.000 0.267 117 T C 1.862 176.614 174.700 0.087 0.000 1.046 117 T CA 0.966 63.092 62.100 0.042 0.000 1.139 117 T CB -0.151 68.704 68.868 -0.022 0.000 0.871 117 T HN 0.127 nan 8.240 nan 0.000 0.454 118 I N 0.513 121.137 120.570 0.089 0.000 2.202 118 I HA -0.121 4.048 4.170 -0.001 0.000 0.242 118 I C 2.264 178.525 176.117 0.239 0.000 1.091 118 I CA 1.260 62.657 61.300 0.163 0.000 1.368 118 I CB -0.430 37.711 38.000 0.234 0.000 1.058 118 I HN 0.194 nan 8.210 nan 0.000 0.410 119 I N 0.409 121.139 120.570 0.266 0.000 2.099 119 I HA -0.331 3.838 4.170 -0.001 0.000 0.239 119 I C 2.710 178.913 176.117 0.144 0.000 1.066 119 I CA 1.612 63.043 61.300 0.218 0.000 1.324 119 I CB -0.363 37.778 38.000 0.235 0.000 1.037 119 I HN 0.159 nan 8.210 nan 0.000 0.401 120 S N -0.221 115.561 115.700 0.136 0.000 2.374 120 S HA -0.289 4.180 4.470 -0.001 0.000 0.227 120 S C 1.947 176.590 174.600 0.072 0.000 1.037 120 S CA 1.696 59.957 58.200 0.100 0.000 1.024 120 S CB -0.617 62.639 63.200 0.092 0.000 0.861 120 S HN 0.458 nan 8.310 nan 0.000 0.456 121 Y N 2.205 122.489 120.300 -0.028 0.000 2.181 121 Y HA -0.173 4.377 4.550 -0.001 0.000 0.288 121 Y C 1.898 177.705 175.900 -0.155 0.000 1.146 121 Y CA 1.198 59.250 58.100 -0.079 0.000 1.164 121 Y CB -0.288 38.126 38.460 -0.076 0.000 0.982 121 Y HN 0.120 nan 8.280 nan 0.000 0.515 122 I N 0.608 121.124 120.570 -0.090 0.000 2.163 122 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 122 I C 1.978 177.732 176.117 -0.606 0.000 1.085 122 I CA 1.549 62.631 61.300 -0.364 0.000 1.347 122 I CB -1.505 36.364 38.000 -0.217 0.000 1.044 122 I HN 0.272 nan 8.210 nan 0.000 0.408 123 D N 0.867 121.096 120.400 -0.284 0.000 2.097 123 D HA -0.177 4.463 4.640 -0.001 0.000 0.195 123 D C 2.098 178.234 176.300 -0.273 0.000 0.989 123 D CA 1.036 54.920 54.000 -0.192 0.000 0.827 123 D CB -0.279 40.591 40.800 0.115 0.000 0.966 123 D HN 0.446 nan 8.370 nan 0.000 0.456 124 E N 0.294 120.352 120.200 -0.236 0.000 2.187 124 E HA -0.213 4.136 4.350 -0.001 0.000 0.199 124 E C 2.014 178.440 176.600 -0.290 0.000 1.004 124 E CA 0.862 57.133 56.400 -0.216 0.000 0.813 124 E CB 0.044 29.612 29.700 -0.221 0.000 0.736 124 E HN 0.297 nan 8.360 nan 0.000 0.468 125 Q N -0.426 119.075 119.800 -0.498 0.000 2.230 125 Q HA -0.065 4.274 4.340 -0.001 0.000 0.202 125 Q C 1.935 177.783 176.000 -0.253 0.000 0.963 125 Q CA 1.042 56.579 55.803 -0.443 0.000 0.866 125 Q CB -0.331 28.029 28.738 -0.630 0.000 0.931 125 Q HN 0.440 nan 8.270 nan 0.000 0.452 126 F N 1.440 121.167 119.950 -0.371 0.000 2.084 126 F HA -0.140 4.387 4.527 -0.001 0.000 0.296 126 F C 2.411 178.106 175.800 -0.176 0.000 1.111 126 F CA 0.462 58.191 58.000 -0.451 0.000 1.224 126 F CB 0.076 38.268 39.000 -1.348 0.000 0.991 126 F HN 0.070 nan 8.300 nan 0.000 0.471 127 E N 0.393 120.607 120.200 0.024 0.000 2.086 127 E HA -0.225 4.125 4.350 -0.001 0.000 0.200 127 E C 2.391 179.128 176.600 0.229 0.000 1.012 127 E CA 1.019 57.572 56.400 0.254 0.000 0.812 127 E CB -0.514 29.291 29.700 0.175 0.000 0.743 127 E HN 0.111 nan 8.360 nan 0.000 0.453 128 R N -0.525 120.045 120.500 0.116 0.000 2.103 128 R HA -0.172 4.167 4.340 -0.001 0.000 0.242 128 R C 2.244 178.640 176.300 0.160 0.000 1.142 128 R CA 1.623 57.790 56.100 0.112 0.000 0.960 128 R CB -1.201 29.110 30.300 0.020 0.000 0.858 128 R HN 0.452 nan 8.270 nan 0.000 0.439 129 Y N 0.046 120.386 120.300 0.067 0.000 2.200 129 Y HA -0.095 4.454 4.550 -0.001 0.000 0.290 129 Y C 2.109 178.098 175.900 0.149 0.000 1.137 129 Y CA 1.791 59.908 58.100 0.028 0.000 1.163 129 Y CB -0.335 38.043 38.460 -0.136 0.000 0.988 129 Y HN 0.158 nan 8.280 nan 0.000 0.518 130 L N -0.359 121.169 121.223 0.510 0.000 2.141 130 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 130 L C 2.207 179.245 176.870 0.279 0.000 1.094 130 L CA 2.286 57.421 54.840 0.491 0.000 0.763 130 L CB -1.054 41.344 42.059 0.565 0.000 0.908 130 L HN 0.376 nan 8.230 nan 0.000 0.437 131 H N -0.714 118.446 119.070 0.149 0.000 2.307 131 H HA -0.088 4.467 4.556 -0.001 0.000 0.303 131 H C 1.799 177.136 175.328 0.015 0.000 1.073 131 H CA 1.989 58.083 56.048 0.077 0.000 1.338 131 H CB -0.123 29.679 29.762 0.067 0.000 1.389 131 H HN 0.327 nan 8.280 nan 0.000 0.503 132 D N 0.107 120.455 120.400 -0.085 0.000 2.123 132 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 132 D C 1.978 178.149 176.300 -0.216 0.000 0.992 132 D CA 1.726 55.602 54.000 -0.207 0.000 0.833 132 D CB -0.366 40.308 40.800 -0.211 0.000 0.954 132 D HN 0.850 nan 8.370 nan 0.000 0.455 133 E N -0.174 119.916 120.200 -0.183 0.000 2.435 133 E HA 0.049 4.398 4.350 -0.001 0.000 0.195 133 E C 1.356 177.931 176.600 -0.043 0.000 1.029 133 E CA 0.470 56.800 56.400 -0.116 0.000 0.865 133 E CB 0.113 29.777 29.700 -0.060 0.000 0.833 133 E HN -0.099 nan 8.360 nan 0.000 0.510 134 S N 0.416 116.088 115.700 -0.046 0.000 2.528 134 S HA 0.170 4.639 4.470 -0.001 0.000 0.219 134 S C 0.903 175.451 174.600 -0.087 0.000 0.985 134 S CA 0.197 58.376 58.200 -0.036 0.000 0.914 134 S CB 0.501 63.705 63.200 0.006 0.000 0.776 134 S HN 0.476 nan 8.310 nan 0.000 0.526 135 G N 0.407 109.115 108.800 -0.154 0.000 2.543 135 G HA2 0.467 4.426 3.960 -0.001 0.000 0.290 135 G HA3 0.467 4.426 3.960 -0.001 0.000 0.290 135 G C 0.523 175.367 174.900 -0.093 0.000 1.310 135 G CA -0.537 44.471 45.100 -0.155 0.000 1.025 135 G HN 0.267 nan 8.290 nan 0.000 0.502 136 L N -0.502 120.676 121.223 -0.075 0.000 2.354 136 L HA 0.170 4.510 4.340 -0.001 0.000 0.212 136 L C 1.851 178.693 176.870 -0.047 0.000 1.091 136 L CA 0.676 55.486 54.840 -0.050 0.000 0.828 136 L CB -0.600 41.437 42.059 -0.036 0.000 0.973 136 L HN 0.631 nan 8.230 nan 0.000 0.461 137 N N 0.713 119.379 118.700 -0.056 0.000 2.485 137 N HA 0.409 5.149 4.740 -0.001 0.000 0.243 137 N C 0.594 176.066 175.510 -0.064 0.000 0.987 137 N CA -0.477 52.544 53.050 -0.049 0.000 0.940 137 N CB 0.393 38.855 38.487 -0.041 0.000 1.122 137 N HN 0.184 nan 8.380 nan 0.000 0.509 138 R N 0.443 120.907 120.500 -0.059 0.000 2.509 138 R HA 0.220 4.559 4.340 -0.001 0.000 0.300 138 R C 1.701 177.966 176.300 -0.058 0.000 0.985 138 R CA -0.333 55.723 56.100 -0.074 0.000 1.092 138 R CB 0.476 30.734 30.300 -0.070 0.000 1.237 138 R HN 0.549 nan 8.270 nan 0.000 0.546 139 R N -0.193 120.282 120.500 -0.042 0.000 2.171 139 R HA -0.168 4.172 4.340 -0.001 0.000 0.232 139 R C 0.721 177.004 176.300 -0.030 0.000 1.116 139 R CA 1.884 57.967 56.100 -0.028 0.000 0.901 139 R CB -0.431 29.856 30.300 -0.021 0.000 0.850 139 R HN 0.081 nan 8.270 nan 0.000 0.431 140 H N 0.251 119.300 119.070 -0.035 0.000 2.724 140 H HA 0.353 4.909 4.556 -0.001 0.000 0.278 140 H C -0.304 174.985 175.328 -0.065 0.000 1.159 140 H CA -0.791 55.236 56.048 -0.035 0.000 1.254 140 H CB -0.298 29.451 29.762 -0.022 0.000 1.412 140 H HN 0.147 nan 8.280 nan 0.000 0.488 141 I N 5.765 126.277 120.570 -0.095 0.000 2.379 141 I HA 0.173 4.343 4.170 -0.001 0.000 0.290 141 I C 0.305 176.369 176.117 -0.088 0.000 1.063 141 I CA -0.016 61.182 61.300 -0.170 0.000 1.351 141 I CB 0.655 38.428 38.000 -0.377 0.000 1.410 141 I HN 0.541 nan 8.210 nan 0.000 0.505 142 I N 5.924 126.452 120.570 -0.069 0.000 2.363 142 I HA 0.027 4.196 4.170 -0.001 0.000 0.292 142 I C 0.380 176.514 176.117 0.028 0.000 1.075 142 I CA -0.026 61.261 61.300 -0.021 0.000 1.333 142 I CB 0.306 38.288 38.000 -0.029 0.000 1.415 142 I HN 0.496 nan 8.210 nan 0.000 0.502 143 D N 6.541 126.991 120.400 0.083 0.000 2.352 143 D HA 0.073 4.712 4.640 -0.001 0.000 0.245 143 D C 0.133 176.419 176.300 -0.023 0.000 1.224 143 D CA 0.029 54.115 54.000 0.145 0.000 0.879 143 D CB 0.477 41.376 40.800 0.165 0.000 1.057 143 D HN 0.331 nan 8.370 nan 0.000 0.491 144 N N 3.107 121.759 118.700 -0.079 0.000 2.328 144 N HA 0.099 4.838 4.740 -0.001 0.000 0.247 144 N C -0.269 175.028 175.510 -0.356 0.000 1.165 144 N CA -0.208 52.721 53.050 -0.201 0.000 0.873 144 N CB 0.421 38.809 38.487 -0.165 0.000 1.125 144 N HN 0.304 nan 8.380 nan 0.000 0.513 145 R N 0.065 120.313 120.500 -0.420 0.000 2.441 145 R HA 0.303 4.642 4.340 -0.001 0.000 0.284 145 R C -0.060 175.747 176.300 -0.822 0.000 1.070 145 R CA -0.468 55.304 56.100 -0.547 0.000 1.047 145 R CB 1.347 31.454 30.300 -0.322 0.000 1.016 145 R HN -0.168 nan 8.270 nan 0.000 0.477 146 V N 4.166 123.691 119.914 -0.649 0.000 2.446 146 V HA -0.034 4.086 4.120 -0.001 0.000 0.276 146 V C 0.808 176.607 176.094 -0.493 0.000 1.030 146 V CA 0.402 62.374 62.300 -0.546 0.000 1.033 146 V CB 0.335 31.966 31.823 -0.320 0.000 0.993 146 V HN 0.826 nan 8.190 nan 0.000 0.477 147 H N 2.054 120.870 119.070 -0.423 0.000 2.553 147 H HA 0.351 4.906 4.556 -0.001 0.000 0.265 147 H C 0.492 175.656 175.328 -0.273 0.000 0.964 147 H CA 0.171 55.978 56.048 -0.401 0.000 1.156 147 H CB 0.597 29.894 29.762 -0.774 0.000 1.411 147 H HN 0.615 nan 8.280 nan 0.000 0.558 148 C N -0.148 119.045 119.300 -0.179 0.000 3.283 148 C HA 0.450 4.909 4.460 -0.001 0.000 0.359 148 C C -1.451 173.492 174.990 -0.078 0.000 1.160 148 C CA -1.061 57.919 59.018 -0.063 0.000 1.232 148 C CB 0.769 28.527 27.740 0.029 0.000 1.571 148 C HN 0.431 nan 8.230 nan 0.000 0.522 149 C N 5.575 124.901 119.300 0.042 0.000 2.407 149 C HA 0.587 5.047 4.460 -0.001 0.000 0.328 149 C C -0.408 174.779 174.990 0.328 0.000 1.137 149 C CA -0.536 58.544 59.018 0.103 0.000 1.390 149 C CB -0.880 26.927 27.740 0.111 0.000 1.989 149 C HN 0.786 nan 8.230 nan 0.000 0.432 150 F N 4.352 124.444 119.950 0.238 0.000 2.504 150 F HA 0.180 4.707 4.527 -0.001 0.000 0.369 150 F C 0.177 176.219 175.800 0.404 0.000 1.082 150 F CA -0.298 57.910 58.000 0.347 0.000 1.216 150 F CB 0.551 39.828 39.000 0.462 0.000 1.108 150 F HN 0.602 nan 8.300 nan 0.000 0.554 151 Y N 4.844 125.429 120.300 0.476 0.000 2.388 151 Y HA 0.343 4.892 4.550 -0.001 0.000 0.328 151 Y C -1.002 175.132 175.900 0.391 0.000 0.963 151 Y CA -1.166 57.166 58.100 0.388 0.000 1.240 151 Y CB 0.379 38.982 38.460 0.238 0.000 1.118 151 Y HN 0.348 nan 8.280 nan 0.000 0.484 152 F N 6.592 126.701 119.950 0.265 0.000 2.438 152 F HA 0.362 4.888 4.527 -0.001 0.000 0.356 152 F C -0.157 175.807 175.800 0.273 0.000 1.099 152 F CA -0.519 57.610 58.000 0.215 0.000 1.185 152 F CB 0.450 39.515 39.000 0.109 0.000 1.115 152 F HN 0.314 nan 8.300 nan 0.000 0.526 153 I N 1.947 122.694 120.570 0.294 0.000 2.493 153 I HA 0.232 4.401 4.170 -0.001 0.000 0.298 153 I C 0.176 176.368 176.117 0.126 0.000 0.998 153 I CA -0.750 60.688 61.300 0.230 0.000 1.137 153 I CB 1.875 39.961 38.000 0.143 0.000 1.310 153 I HN 0.438 nan 8.210 nan 0.000 0.445 154 S N 6.194 121.958 115.700 0.106 0.000 2.549 154 S HA 0.263 4.732 4.470 -0.001 0.000 0.279 154 S C -1.431 173.181 174.600 0.020 0.000 1.321 154 S CA -1.147 57.062 58.200 0.015 0.000 1.054 154 S CB 0.700 63.907 63.200 0.011 0.000 0.899 154 S HN 0.466 nan 8.310 nan 0.000 0.497 155 P HA 0.056 nan 4.420 nan 0.000 0.242 155 P C 0.630 178.101 177.300 0.285 0.000 1.197 155 P CA 0.362 63.506 63.100 0.074 0.000 0.765 155 P CB -0.025 31.703 31.700 0.047 0.000 0.936 156 F N 0.476 120.457 119.950 0.053 0.000 2.473 156 F HA 0.264 4.791 4.527 -0.001 0.000 0.294 156 F C 1.993 177.816 175.800 0.039 0.000 1.103 156 F CA -0.511 57.515 58.000 0.043 0.000 1.442 156 F CB -1.344 37.684 39.000 0.047 0.000 1.097 156 F HN -0.132 nan 8.300 nan 0.000 0.547 157 G N -1.611 107.332 108.800 0.238 0.000 2.634 157 G HA2 0.277 4.236 3.960 -0.001 0.000 0.255 157 G HA3 0.277 4.236 3.960 -0.001 0.000 0.255 157 G C 0.682 175.646 174.900 0.105 0.000 1.205 157 G CA 0.310 45.497 45.100 0.144 0.000 0.884 157 G HN 0.529 nan 8.290 nan 0.000 0.549 158 H N -1.119 117.996 119.070 0.074 0.000 2.539 158 H HA 0.527 5.083 4.556 -0.001 0.000 0.267 158 H C 1.385 176.741 175.328 0.047 0.000 0.982 158 H CA 0.890 56.970 56.048 0.053 0.000 1.146 158 H CB 0.122 29.907 29.762 0.038 0.000 1.382 158 H HN 1.229 nan 8.280 nan 0.000 0.577 159 G N -1.219 107.614 108.800 0.054 0.000 2.552 159 G HA2 0.357 4.316 3.960 -0.001 0.000 0.137 159 G HA3 0.357 4.316 3.960 -0.001 0.000 0.137 159 G C -1.383 173.547 174.900 0.049 0.000 1.135 159 G CA -0.314 44.813 45.100 0.044 0.000 1.047 159 G HN 0.366 nan 8.290 nan 0.000 0.501 160 L N 1.172 122.417 121.223 0.038 0.000 2.307 160 L HA 0.513 4.852 4.340 -0.001 0.000 0.282 160 L C 0.336 177.225 176.870 0.032 0.000 1.051 160 L CA -0.741 54.116 54.840 0.028 0.000 0.804 160 L CB 1.583 43.633 42.059 -0.015 0.000 1.197 160 L HN 0.380 nan 8.230 nan 0.000 0.431 161 K N 3.017 123.443 120.400 0.043 0.000 2.138 161 K HA 0.188 4.508 4.320 -0.001 0.000 0.251 161 K C -1.654 174.938 176.600 -0.015 0.000 1.015 161 K CA -1.142 55.166 56.287 0.034 0.000 0.917 161 K CB 0.355 32.893 32.500 0.063 0.000 1.021 161 K HN 0.275 nan 8.250 nan 0.000 0.485 162 P HA -0.062 nan 4.420 nan 0.000 0.229 162 P C 0.695 177.928 177.300 -0.112 0.000 1.160 162 P CA 0.479 63.524 63.100 -0.093 0.000 0.777 162 P CB 0.236 31.898 31.700 -0.063 0.000 0.814 163 L N 0.319 121.496 121.223 -0.076 0.000 2.005 163 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 163 L C 1.936 178.713 176.870 -0.155 0.000 1.072 163 L CA 1.970 56.726 54.840 -0.141 0.000 0.744 163 L CB -1.259 40.761 42.059 -0.065 0.000 0.895 163 L HN -0.115 nan 8.230 nan 0.000 0.433 164 D N -0.794 119.601 120.400 -0.008 0.000 2.133 164 D HA -0.216 4.424 4.640 -0.001 0.000 0.192 164 D C 2.290 178.537 176.300 -0.089 0.000 1.001 164 D CA 1.830 55.869 54.000 0.066 0.000 0.844 164 D CB -0.407 40.415 40.800 0.036 0.000 0.944 164 D HN 0.197 nan 8.370 nan 0.000 0.447 165 V N 1.564 121.383 119.914 -0.159 0.000 2.255 165 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 165 V C 2.602 178.552 176.094 -0.239 0.000 1.051 165 V CA 2.050 64.199 62.300 -0.252 0.000 1.018 165 V CB -0.889 30.689 31.823 -0.409 0.000 0.641 165 V HN 0.218 nan 8.190 nan 0.000 0.445 166 A N -0.796 121.904 122.820 -0.199 0.000 1.972 166 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 166 A C 1.323 178.850 177.584 -0.094 0.000 1.169 166 A CA 1.008 52.952 52.037 -0.155 0.000 0.635 166 A CB -0.477 18.442 19.000 -0.135 0.000 0.810 166 A HN 0.435 nan 8.150 nan 0.000 0.446 170 A N 1.634 124.360 122.820 -0.157 0.000 1.929 170 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 170 A C 1.913 179.511 177.584 0.022 0.000 1.176 170 A CA 1.431 53.469 52.037 0.003 0.000 0.628 170 A CB -0.514 18.561 19.000 0.125 0.000 0.816 170 A HN 0.406 nan 8.150 nan 0.000 0.444 171 I N -2.799 117.706 120.570 -0.108 0.000 3.968 171 I HA 0.102 4.271 4.170 -0.001 0.000 0.328 171 I C 1.826 177.951 176.117 0.014 0.000 1.290 171 I CA 0.758 62.012 61.300 -0.076 0.000 1.163 171 I CB -0.728 37.127 38.000 -0.241 0.000 1.024 171 I HN 0.548 nan 8.210 nan 0.000 0.413 172 H N -0.047 118.961 119.070 -0.104 0.000 2.524 172 H HA 0.137 4.693 4.556 -0.001 0.000 0.282 172 H C 0.921 176.217 175.328 -0.053 0.000 1.016 172 H CA 0.616 56.622 56.048 -0.070 0.000 1.270 172 H CB -0.277 29.465 29.762 -0.032 0.000 1.394 172 H HN 0.299 nan 8.280 nan 0.000 0.568 173 N N 0.520 119.232 118.700 0.020 0.000 2.270 173 N HA 0.034 4.774 4.740 -0.001 0.000 0.198 173 N C 0.500 175.976 175.510 -0.057 0.000 1.117 173 N CA 0.294 53.322 53.050 -0.037 0.000 0.845 173 N CB 0.644 39.135 38.487 0.007 0.000 0.980 173 N HN 0.533 nan 8.380 nan 0.000 0.486 174 K N -0.422 119.866 120.400 -0.186 0.000 2.436 174 K HA 0.147 4.467 4.320 -0.001 0.000 0.198 174 K C 0.509 176.952 176.600 -0.262 0.000 1.174 174 K CA 0.219 56.478 56.287 -0.047 0.000 0.951 174 K CB 1.188 33.791 32.500 0.173 0.000 1.040 174 K HN -0.046 nan 8.250 nan 0.000 0.536 175 V N -1.337 118.325 119.914 -0.420 0.000 3.160 175 V HA 0.475 4.595 4.120 -0.001 0.000 0.310 175 V C -1.370 174.646 176.094 -0.129 0.000 1.181 175 V CA -1.376 60.779 62.300 -0.242 0.000 1.047 175 V CB 1.833 33.602 31.823 -0.091 0.000 1.068 175 V HN -0.034 nan 8.190 nan 0.000 0.441 176 N N 1.980 120.732 118.700 0.086 0.000 2.439 176 N HA 0.451 5.190 4.740 -0.001 0.000 0.243 176 N C -0.511 175.102 175.510 0.171 0.000 1.088 176 N CA 0.099 53.258 53.050 0.181 0.000 0.940 176 N CB 0.768 39.284 38.487 0.048 0.000 1.180 176 N HN 0.687 nan 8.380 nan 0.000 0.505 177 I N 1.777 122.469 120.570 0.202 0.000 2.416 177 I HA 0.070 4.239 4.170 -0.001 0.000 0.288 177 I C 0.173 176.459 176.117 0.283 0.000 1.051 177 I CA -0.353 61.076 61.300 0.216 0.000 1.375 177 I CB 0.834 38.922 38.000 0.148 0.000 1.407 177 I HN -0.005 nan 8.210 nan 0.000 0.516 178 V N 9.186 129.314 119.914 0.357 0.000 2.326 178 V HA 0.327 4.447 4.120 -0.001 0.000 0.281 178 V C -2.139 174.135 176.094 0.300 0.000 1.015 178 V CA -1.601 60.921 62.300 0.370 0.000 0.823 178 V CB 1.344 33.504 31.823 0.561 0.000 1.009 178 V HN 0.574 nan 8.190 nan 0.000 0.436 179 P HA 0.465 nan 4.420 nan 0.000 0.284 179 P C -1.038 176.262 177.300 0.001 0.000 1.253 179 P CA -0.368 62.792 63.100 0.100 0.000 0.800 179 P CB 2.070 33.771 31.700 0.002 0.000 0.961 180 V N 4.303 124.191 119.914 -0.044 0.000 2.733 180 V HA 0.319 4.438 4.120 -0.001 0.000 0.306 180 V C 0.167 176.110 176.094 -0.253 0.000 1.084 180 V CA -0.577 61.577 62.300 -0.243 0.000 0.905 180 V CB 2.055 33.519 31.823 -0.598 0.000 1.010 180 V HN 0.387 nan 8.190 nan 0.000 0.424 181 I N 4.284 124.747 120.570 -0.179 0.000 2.312 181 I HA 0.556 4.725 4.170 -0.001 0.000 0.291 181 I C 0.863 176.885 176.117 -0.160 0.000 1.031 181 I CA 0.181 61.415 61.300 -0.110 0.000 1.293 181 I CB 1.361 39.336 38.000 -0.042 0.000 1.403 181 I HN 0.751 nan 8.210 nan 0.000 0.484 182 A N 5.552 128.293 122.820 -0.131 0.000 2.332 182 A HA 0.402 4.721 4.320 -0.001 0.000 0.258 182 A C 0.636 178.218 177.584 -0.004 0.000 1.087 182 A CA -0.429 51.572 52.037 -0.061 0.000 0.802 182 A CB 0.132 19.230 19.000 0.162 0.000 1.042 182 A HN 0.805 nan 8.150 nan 0.000 0.489 183 K N -0.553 119.872 120.400 0.042 0.000 3.257 183 K HA -0.222 4.098 4.320 -0.001 0.000 0.270 183 K C 0.928 177.559 176.600 0.052 0.000 0.984 183 K CA 0.436 56.753 56.287 0.050 0.000 0.739 183 K CB -1.621 30.884 32.500 0.009 0.000 1.351 183 K HN 0.981 nan 8.250 nan 0.000 0.463 184 A N 0.932 123.785 122.820 0.055 0.000 2.172 184 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 184 A C 1.537 179.171 177.584 0.083 0.000 1.154 184 A CA 1.506 53.579 52.037 0.060 0.000 0.701 184 A CB -0.152 18.881 19.000 0.055 0.000 0.789 184 A HN 0.626 nan 8.150 nan 0.000 0.465 185 D N -0.312 120.154 120.400 0.111 0.000 2.363 185 D HA -0.103 4.536 4.640 -0.001 0.000 0.226 185 D C 1.323 177.697 176.300 0.123 0.000 1.020 185 D CA 1.348 55.430 54.000 0.138 0.000 0.892 185 D CB -1.098 39.837 40.800 0.224 0.000 0.900 185 D HN 0.444 nan 8.370 nan 0.000 0.531 186 T N -2.125 112.501 114.554 0.121 0.000 3.107 186 T HA 0.221 4.570 4.350 -0.001 0.000 0.249 186 T C 0.754 175.519 174.700 0.108 0.000 1.096 186 T CA -0.350 61.833 62.100 0.138 0.000 1.012 186 T CB -0.191 68.814 68.868 0.229 0.000 0.977 186 T HN 0.068 nan 8.240 nan 0.000 0.527 187 L N 2.822 124.092 121.223 0.079 0.000 2.333 187 L HA 0.471 4.810 4.340 -0.001 0.000 0.280 187 L C 0.548 177.436 176.870 0.030 0.000 1.004 187 L CA -1.127 53.747 54.840 0.056 0.000 0.820 187 L CB 1.932 44.027 42.059 0.060 0.000 1.247 187 L HN 0.175 nan 8.230 nan 0.000 0.416 188 T N -0.889 113.670 114.554 0.009 0.000 2.802 188 T HA 0.172 4.521 4.350 -0.001 0.000 0.305 188 T C 1.455 176.160 174.700 0.008 0.000 1.053 188 T CA -0.557 61.541 62.100 -0.003 0.000 1.058 188 T CB 0.913 69.770 68.868 -0.018 0.000 0.988 188 T HN 0.469 nan 8.240 nan 0.000 0.539 189 L N 0.414 121.642 121.223 0.008 0.000 2.081 189 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 189 L C 3.198 180.074 176.870 0.010 0.000 1.080 189 L CA 1.704 56.552 54.840 0.014 0.000 0.754 189 L CB -0.731 41.337 42.059 0.015 0.000 0.893 189 L HN 0.725 nan 8.230 nan 0.000 0.433 190 K N -0.009 120.394 120.400 0.004 0.000 2.057 190 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 190 K C 1.874 178.477 176.600 0.005 0.000 1.050 190 K CA 1.539 57.827 56.287 0.002 0.000 0.935 190 K CB -0.206 32.292 32.500 -0.004 0.000 0.715 190 K HN 0.520 nan 8.250 nan 0.000 0.439 191 E N -0.512 119.692 120.200 0.007 0.000 2.072 191 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 191 E C 2.372 178.985 176.600 0.021 0.000 0.985 191 E CA 1.335 57.743 56.400 0.015 0.000 0.801 191 E CB -0.189 29.523 29.700 0.021 0.000 0.750 191 E HN 0.269 nan 8.360 nan 0.000 0.452 192 R N 1.123 121.636 120.500 0.022 0.000 2.094 192 R HA -0.204 4.135 4.340 -0.001 0.000 0.239 192 R C 2.366 178.674 176.300 0.012 0.000 1.137 192 R CA 2.008 58.121 56.100 0.022 0.000 0.943 192 R CB -0.041 30.275 30.300 0.026 0.000 0.850 192 R HN -0.019 nan 8.270 nan 0.000 0.433 193 E N -0.034 120.172 120.200 0.009 0.000 2.077 193 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 193 E C 2.104 178.704 176.600 -0.000 0.000 0.989 193 E CA 1.498 57.899 56.400 0.002 0.000 0.800 193 E CB -0.310 29.391 29.700 0.002 0.000 0.746 193 E HN 0.523 nan 8.360 nan 0.000 0.452 194 R N -0.458 120.044 120.500 0.004 0.000 2.092 194 R HA 0.017 4.357 4.340 -0.001 0.000 0.231 194 R C 2.537 178.841 176.300 0.006 0.000 1.119 194 R CA 1.175 57.277 56.100 0.003 0.000 0.970 194 R CB -0.483 29.820 30.300 0.005 0.000 0.864 194 R HN 0.201 nan 8.270 nan 0.000 0.440 195 L N 1.707 122.937 121.223 0.012 0.000 2.027 195 L HA -0.126 4.213 4.340 -0.001 0.000 0.206 195 L C 1.946 178.817 176.870 0.001 0.000 1.074 195 L CA 1.798 56.647 54.840 0.015 0.000 0.745 195 L CB -0.260 41.815 42.059 0.028 0.000 0.898 195 L HN -0.047 nan 8.230 nan 0.000 0.433 196 K N -0.447 119.948 120.400 -0.008 0.000 2.044 196 K HA -0.279 4.040 4.320 -0.001 0.000 0.210 196 K C 2.259 178.842 176.600 -0.028 0.000 1.049 196 K CA 2.076 58.346 56.287 -0.027 0.000 0.927 196 K CB -0.246 32.233 32.500 -0.034 0.000 0.713 196 K HN 0.286 nan 8.250 nan 0.000 0.443 197 K N 0.967 121.356 120.400 -0.019 0.000 2.057 197 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 197 K C 2.245 178.836 176.600 -0.015 0.000 1.050 197 K CA 1.121 57.396 56.287 -0.020 0.000 0.935 197 K CB 0.017 32.508 32.500 -0.015 0.000 0.715 197 K HN -0.030 nan 8.250 nan 0.000 0.439 198 R N 0.644 121.140 120.500 -0.007 0.000 2.091 198 R HA -0.074 4.265 4.340 -0.001 0.000 0.238 198 R C 2.219 178.519 176.300 -0.001 0.000 1.136 198 R CA 1.568 57.667 56.100 -0.001 0.000 0.959 198 R CB -0.194 30.111 30.300 0.009 0.000 0.856 198 R HN 0.230 nan 8.270 nan 0.000 0.437 199 I N 0.322 120.888 120.570 -0.006 0.000 2.315 199 I HA -0.283 3.887 4.170 -0.001 0.000 0.248 199 I C 1.939 178.045 176.117 -0.019 0.000 1.117 199 I CA 1.077 62.370 61.300 -0.011 0.000 1.404 199 I CB -0.110 37.876 38.000 -0.023 0.000 1.071 199 I HN 0.225 nan 8.210 nan 0.000 0.419 200 L N 0.001 121.207 121.223 -0.028 0.000 2.109 200 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 200 L C 2.086 178.942 176.870 -0.023 0.000 1.086 200 L CA 1.060 55.881 54.840 -0.032 0.000 0.760 200 L CB -0.641 41.393 42.059 -0.042 0.000 0.910 200 L HN 0.210 nan 8.230 nan 0.000 0.437 201 D N 0.375 120.762 120.400 -0.022 0.000 2.084 201 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 201 D C 2.083 178.364 176.300 -0.033 0.000 0.990 201 D CA 1.216 55.199 54.000 -0.029 0.000 0.826 201 D CB -0.110 40.673 40.800 -0.027 0.000 0.971 201 D HN 0.306 nan 8.370 nan 0.000 0.453 202 E N -0.060 120.136 120.200 -0.007 0.000 2.160 202 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 202 E C 2.233 178.881 176.600 0.080 0.000 0.991 202 E CA 0.469 56.891 56.400 0.038 0.000 0.810 202 E CB -0.052 29.705 29.700 0.095 0.000 0.742 202 E HN 0.345 nan 8.360 nan 0.000 0.466 203 I N 0.540 121.132 120.570 0.037 0.000 2.286 203 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 203 I C 2.476 178.611 176.117 0.029 0.000 1.104 203 I CA 0.868 62.192 61.300 0.040 0.000 1.397 203 I CB -0.063 37.942 38.000 0.009 0.000 1.072 203 I HN 0.043 nan 8.210 nan 0.000 0.417 204 E N 1.367 121.564 120.200 -0.005 0.000 2.012 204 E HA -0.314 4.035 4.350 -0.001 0.000 0.197 204 E C 1.997 178.571 176.600 -0.042 0.000 1.007 204 E CA 1.922 58.311 56.400 -0.017 0.000 0.816 204 E CB -0.176 29.506 29.700 -0.030 0.000 0.762 204 E HN 0.347 nan 8.360 nan 0.000 0.451 205 E N -1.010 119.125 120.200 -0.108 0.000 2.108 205 E HA -0.284 4.066 4.350 -0.001 0.000 0.203 205 E C 1.335 177.781 176.600 -0.258 0.000 1.022 205 E CA 1.896 58.156 56.400 -0.233 0.000 0.823 205 E CB -0.186 29.271 29.700 -0.405 0.000 0.744 205 E HN 0.512 nan 8.360 nan 0.000 0.456 206 H N -0.643 118.421 119.070 -0.010 0.000 2.529 206 H HA 0.221 4.776 4.556 -0.001 0.000 0.277 206 H C -0.298 175.034 175.328 0.005 0.000 1.004 206 H CA 0.047 56.087 56.048 -0.012 0.000 1.167 206 H CB 0.386 30.128 29.762 -0.035 0.000 1.445 206 H HN 0.119 nan 8.280 nan 0.000 0.554 207 N N 1.169 119.931 118.700 0.103 0.000 2.705 207 N HA -0.187 4.552 4.740 -0.001 0.000 0.255 207 N C -0.828 174.786 175.510 0.173 0.000 1.008 207 N CA 0.644 53.759 53.050 0.108 0.000 0.742 207 N CB -1.324 37.222 38.487 0.097 0.000 0.906 207 N HN 0.455 nan 8.380 nan 0.000 0.541 208 I N 0.828 121.485 120.570 0.145 0.000 2.441 208 I HA 0.046 4.216 4.170 -0.001 0.000 0.287 208 I C 0.878 177.131 176.117 0.226 0.000 1.049 208 I CA -0.001 61.412 61.300 0.188 0.000 1.381 208 I CB 0.677 38.703 38.000 0.043 0.000 1.409 208 I HN -0.170 nan 8.210 nan 0.000 0.523 209 K N 8.280 128.901 120.400 0.369 0.000 2.257 209 K HA 0.429 4.748 4.320 -0.001 0.000 0.270 209 K C -0.277 176.420 176.600 0.163 0.000 1.098 209 K CA -0.361 56.015 56.287 0.149 0.000 0.943 209 K CB 0.679 33.164 32.500 -0.025 0.000 1.316 209 K HN 0.573 nan 8.250 nan 0.000 0.447 210 I N -1.107 119.539 120.570 0.126 0.000 2.934 210 I HA 0.270 4.440 4.170 -0.001 0.000 0.315 210 I C 0.073 176.307 176.117 0.195 0.000 0.997 210 I CA -1.093 60.296 61.300 0.148 0.000 1.184 210 I CB 0.442 38.500 38.000 0.096 0.000 1.400 210 I HN 0.406 nan 8.210 nan 0.000 0.549 211 Y N 2.954 123.324 120.300 0.116 0.000 2.745 211 Y HA 0.151 4.700 4.550 -0.001 0.000 0.335 211 Y C 0.491 176.445 175.900 0.090 0.000 1.212 211 Y CA 0.455 58.634 58.100 0.132 0.000 1.535 211 Y CB -0.832 37.732 38.460 0.173 0.000 1.220 211 Y HN 0.672 nan 8.280 nan 0.000 0.531 212 H N 6.375 125.256 119.070 -0.316 0.000 2.705 212 H HA 0.530 5.085 4.556 -0.001 0.000 0.291 212 H C -0.526 174.417 175.328 -0.641 0.000 1.085 212 H CA -1.204 54.633 56.048 -0.351 0.000 1.357 212 H CB 0.252 29.926 29.762 -0.148 0.000 1.419 212 H HN 0.689 nan 8.280 nan 0.000 0.462 213 L N 5.223 126.126 121.223 -0.534 0.000 2.499 213 L HA 0.180 4.519 4.340 -0.001 0.000 0.273 213 L C -1.705 175.106 176.870 -0.098 0.000 1.195 213 L CA -1.579 53.070 54.840 -0.319 0.000 0.882 213 L CB 0.431 42.408 42.059 -0.136 0.000 1.133 213 L HN 0.617 nan 8.230 nan 0.000 0.483 214 P HA 0.289 nan 4.420 nan 0.000 0.271 214 P C -0.850 176.466 177.300 0.026 0.000 1.233 214 P CA -0.197 62.917 63.100 0.024 0.000 0.789 214 P CB 0.473 32.200 31.700 0.045 0.000 0.951 225 K N 0.436 120.842 120.400 0.010 0.000 2.005 225 K HA 0.061 4.380 4.320 -0.001 0.000 0.206 225 K C 1.532 178.142 176.600 0.016 0.000 1.044 225 K CA 1.711 58.005 56.287 0.011 0.000 0.942 225 K CB -1.188 31.317 32.500 0.008 0.000 0.727 225 K HN 0.518 nan 8.250 nan 0.000 0.439 226 E N 0.409 120.618 120.200 0.015 0.000 2.265 226 E HA -0.143 4.207 4.350 -0.001 0.000 0.196 226 E C 2.160 178.774 176.600 0.024 0.000 0.996 226 E CA 0.998 57.408 56.400 0.018 0.000 0.832 226 E CB 0.079 29.789 29.700 0.015 0.000 0.756 226 E HN 0.554 nan 8.360 nan 0.000 0.491 227 Q N -0.625 119.191 119.800 0.027 0.000 2.224 227 Q HA -0.044 4.296 4.340 -0.001 0.000 0.203 227 Q C 1.884 177.915 176.000 0.051 0.000 0.970 227 Q CA 1.434 57.258 55.803 0.035 0.000 0.865 227 Q CB -0.167 28.590 28.738 0.031 0.000 0.922 227 Q HN 0.276 nan 8.270 nan 0.000 0.445 228 T N -0.888 113.696 114.554 0.050 0.000 2.894 228 T HA 0.026 4.375 4.350 -0.001 0.000 0.258 228 T C 1.617 176.345 174.700 0.047 0.000 1.043 228 T CA 0.584 62.722 62.100 0.063 0.000 1.141 228 T CB -0.052 68.850 68.868 0.056 0.000 0.873 228 T HN 0.194 nan 8.240 nan 0.000 0.449 229 R N 1.052 121.571 120.500 0.032 0.000 2.082 229 R HA -0.050 4.290 4.340 -0.001 0.000 0.234 229 R C 2.932 179.247 176.300 0.026 0.000 1.136 229 R CA 1.853 57.966 56.100 0.021 0.000 0.935 229 R CB -1.454 28.855 30.300 0.015 0.000 0.842 229 R HN 0.413 nan 8.270 nan 0.000 0.430 230 L N 0.804 122.048 121.223 0.034 0.000 2.191 230 L HA -0.048 4.292 4.340 -0.001 0.000 0.212 230 L C 2.369 179.279 176.870 0.067 0.000 1.103 230 L CA 1.649 56.514 54.840 0.041 0.000 0.769 230 L CB -1.285 40.797 42.059 0.039 0.000 0.908 230 L HN 0.186 nan 8.230 nan 0.000 0.438 231 L N -0.951 120.322 121.223 0.084 0.000 2.044 231 L HA -0.086 4.254 4.340 -0.001 0.000 0.205 231 L C 2.660 179.605 176.870 0.125 0.000 1.075 231 L CA 1.919 56.851 54.840 0.152 0.000 0.747 231 L CB -0.859 41.282 42.059 0.136 0.000 0.903 231 L HN 0.450 nan 8.230 nan 0.000 0.435 232 K N -0.404 120.021 120.400 0.041 0.000 2.063 232 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 232 K C 1.998 178.559 176.600 -0.065 0.000 1.048 232 K CA 1.432 57.698 56.287 -0.035 0.000 0.928 232 K CB -0.412 32.071 32.500 -0.028 0.000 0.713 232 K HN 0.457 nan 8.250 nan 0.000 0.442 233 A N 0.871 123.677 122.820 -0.023 0.000 2.076 233 A HA -0.140 4.180 4.320 -0.001 0.000 0.220 233 A C 2.050 179.607 177.584 -0.045 0.000 1.160 233 A CA 1.737 53.757 52.037 -0.028 0.000 0.653 233 A CB -0.291 18.708 19.000 -0.002 0.000 0.801 233 A HN 0.169 nan 8.150 nan 0.000 0.455 234 S N -0.643 115.034 115.700 -0.038 0.000 2.501 234 S HA 0.211 4.681 4.470 -0.001 0.000 0.220 234 S C 0.686 175.121 174.600 -0.275 0.000 0.997 234 S CA -0.244 57.933 58.200 -0.038 0.000 0.919 234 S CB -0.255 63.056 63.200 0.186 0.000 0.778 234 S HN 0.512 nan 8.310 nan 0.000 0.523 235 I N 4.294 124.585 120.570 -0.466 0.000 2.683 235 I HA 0.086 4.255 4.170 -0.001 0.000 0.286 235 I C -2.174 173.747 176.117 -0.328 0.000 1.175 235 I CA -1.669 59.241 61.300 -0.650 0.000 1.429 235 I CB 0.329 38.009 38.000 -0.534 0.000 1.371 235 I HN 0.002 nan 8.210 nan 0.000 0.569 236 P HA 0.164 nan 4.420 nan 0.000 0.280 236 P C -0.789 176.340 177.300 -0.285 0.000 1.244 236 P CA -0.189 62.707 63.100 -0.341 0.000 0.784 236 P CB 0.390 31.990 31.700 -0.166 0.000 0.913 237 F N 1.065 120.952 119.950 -0.105 0.000 2.529 237 F HA 0.090 4.617 4.527 -0.001 0.000 0.365 237 F C 1.375 177.098 175.800 -0.128 0.000 1.102 237 F CA 0.282 58.213 58.000 -0.115 0.000 1.271 237 F CB 0.233 39.137 39.000 -0.161 0.000 1.120 237 F HN 0.245 nan 8.300 nan 0.000 0.579 238 S N 3.161 118.922 115.700 0.103 0.000 2.438 238 S HA 0.702 5.172 4.470 -0.001 0.000 0.316 238 S C -0.533 174.098 174.600 0.051 0.000 1.084 238 S CA -0.845 57.375 58.200 0.033 0.000 1.107 238 S CB 0.969 64.190 63.200 0.035 0.000 0.981 238 S HN 0.592 nan 8.310 nan 0.000 0.466 239 V N 0.440 120.361 119.914 0.012 0.000 3.046 239 V HA 0.949 5.068 4.120 -0.001 0.000 0.316 239 V C -0.744 175.395 176.094 0.075 0.000 1.104 239 V CA -0.905 61.431 62.300 0.059 0.000 1.006 239 V CB 1.703 33.548 31.823 0.036 0.000 1.058 239 V HN 0.658 nan 8.190 nan 0.000 0.440 240 V N 1.346 121.319 119.914 0.099 0.000 2.638 240 V HA 0.852 4.972 4.120 -0.001 0.000 0.306 240 V C 0.549 176.644 176.094 0.003 0.000 1.052 240 V CA 0.288 62.626 62.300 0.064 0.000 0.885 240 V CB 1.667 33.525 31.823 0.059 0.000 0.999 240 V HN 1.385 nan 8.190 nan 0.000 0.424 241 G N 1.734 110.547 108.800 0.021 0.000 2.420 241 G HA2 0.666 4.625 3.960 -0.001 0.000 0.331 241 G HA3 0.666 4.625 3.960 -0.001 0.000 0.331 241 G C -0.894 173.972 174.900 -0.056 0.000 1.168 241 G CA -0.529 44.550 45.100 -0.035 0.000 0.936 241 G HN 0.751 nan 8.290 nan 0.000 0.479 242 S N -0.355 115.283 115.700 -0.104 0.000 2.572 242 S HA 0.519 4.988 4.470 -0.001 0.000 0.274 242 S C 1.037 175.594 174.600 -0.073 0.000 1.150 242 S CA 0.304 58.454 58.200 -0.083 0.000 0.944 242 S CB 0.884 64.022 63.200 -0.105 0.000 1.071 242 S HN 1.080 nan 8.310 nan 0.000 0.479 243 N N 1.636 120.309 118.700 -0.046 0.000 2.216 243 N HA -0.006 4.734 4.740 -0.001 0.000 0.183 243 N C 1.030 176.513 175.510 -0.046 0.000 1.017 243 N CA 1.458 54.487 53.050 -0.034 0.000 0.861 243 N CB -0.430 38.045 38.487 -0.019 0.000 0.986 243 N HN 0.716 nan 8.380 nan 0.000 0.428 244 Q N -0.152 119.612 119.800 -0.060 0.000 2.392 244 Q HA 0.523 4.863 4.340 -0.001 0.000 0.262 244 Q C -0.289 175.667 176.000 -0.074 0.000 1.003 244 Q CA -0.261 55.502 55.803 -0.067 0.000 0.888 244 Q CB 0.326 29.014 28.738 -0.084 0.000 1.260 244 Q HN 0.563 nan 8.270 nan 0.000 0.435 245 L N 3.138 124.323 121.223 -0.064 0.000 2.334 245 L HA 0.743 5.083 4.340 -0.001 0.000 0.272 245 L C 0.074 176.906 176.870 -0.064 0.000 1.020 245 L CA -0.827 53.976 54.840 -0.062 0.000 0.812 245 L CB 1.656 43.687 42.059 -0.046 0.000 1.264 245 L HN 0.668 nan 8.230 nan 0.000 0.439 246 I N 0.424 120.956 120.570 -0.062 0.000 3.004 246 I HA 0.328 4.497 4.170 -0.001 0.000 0.305 246 I C -0.989 175.101 176.117 -0.046 0.000 1.312 246 I CA -0.542 60.722 61.300 -0.060 0.000 0.992 246 I CB 2.907 40.862 38.000 -0.075 0.000 1.282 246 I HN 0.753 nan 8.210 nan 0.000 0.449 254 R N 3.085 123.527 120.500 -0.097 0.000 2.537 254 R HA 0.673 5.012 4.340 -0.001 0.000 0.280 254 R C 0.539 176.763 176.300 -0.126 0.000 1.058 254 R CA 0.707 56.736 56.100 -0.118 0.000 1.057 254 R CB 1.334 31.537 30.300 -0.163 0.000 0.973 254 R HN 1.545 nan 8.270 nan 0.000 0.438 255 G N 1.432 110.163 108.800 -0.116 0.000 2.488 255 G HA2 0.400 4.359 3.960 -0.001 0.000 0.301 255 G HA3 0.400 4.359 3.960 -0.001 0.000 0.301 255 G C -1.459 173.357 174.900 -0.140 0.000 1.339 255 G CA -0.926 44.109 45.100 -0.108 0.000 0.803 255 G HN 0.422 nan 8.290 nan 0.000 0.482 256 R N -0.276 120.119 120.500 -0.176 0.000 2.483 256 R HA 0.417 4.757 4.340 -0.001 0.000 0.303 256 R C -1.235 174.767 176.300 -0.497 0.000 0.987 256 R CA -0.721 55.175 56.100 -0.340 0.000 0.881 256 R CB 2.132 32.210 30.300 -0.369 0.000 1.177 256 R HN 0.418 nan 8.270 nan 0.000 0.451 257 L N 4.261 125.202 121.223 -0.471 0.000 2.281 257 L HA 0.370 4.709 4.340 -0.001 0.000 0.285 257 L C -1.398 175.091 176.870 -0.636 0.000 1.074 257 L CA 0.140 54.733 54.840 -0.412 0.000 0.817 257 L CB 0.143 42.053 42.059 -0.247 0.000 1.168 257 L HN 0.464 nan 8.230 nan 0.000 0.434 258 Y N 5.244 125.276 120.300 -0.447 0.000 2.549 258 Y HA 0.460 5.009 4.550 -0.001 0.000 0.339 258 Y C -1.470 173.998 175.900 -0.719 0.000 1.053 258 Y CA -1.890 55.708 58.100 -0.837 0.000 1.105 258 Y CB 0.732 38.195 38.460 -1.661 0.000 1.258 258 Y HN 0.509 nan 8.280 nan 0.000 0.478 259 P HA -0.182 nan 4.420 nan 0.000 0.220 259 P C 0.358 177.669 177.300 0.018 0.000 1.144 259 P CA 1.822 64.839 63.100 -0.138 0.000 0.800 259 P CB -0.071 31.664 31.700 0.058 0.000 0.772 260 W N -2.154 119.207 121.300 0.102 0.000 3.177 260 W HA 0.606 5.266 4.660 -0.001 0.000 0.309 260 W C 0.457 177.017 176.519 0.068 0.000 1.224 260 W CA 0.339 57.718 57.345 0.057 0.000 1.718 260 W CB -0.046 29.422 29.460 0.012 0.000 1.078 260 W HN -0.063 nan 8.180 nan 0.000 0.618 261 G N -0.129 108.665 108.800 -0.010 0.000 2.337 261 G HA2 0.339 4.299 3.960 -0.001 0.000 0.298 261 G HA3 0.339 4.299 3.960 -0.001 0.000 0.298 261 G C -1.960 172.943 174.900 0.006 0.000 1.335 261 G CA -0.782 44.349 45.100 0.051 0.000 0.875 261 G HN 0.090 nan 8.290 nan 0.000 0.579 262 V N 0.371 120.315 119.914 0.049 0.000 2.409 262 V HA 0.541 4.661 4.120 -0.001 0.000 0.291 262 V C 0.371 176.540 176.094 0.126 0.000 1.020 262 V CA -0.772 61.544 62.300 0.026 0.000 0.848 262 V CB 1.404 33.231 31.823 0.006 0.000 0.990 262 V HN 0.731 nan 8.190 nan 0.000 0.430 263 V N 4.902 124.881 119.914 0.109 0.000 2.488 263 V HA 0.230 4.350 4.120 -0.001 0.000 0.277 263 V C 0.356 176.559 176.094 0.181 0.000 1.046 263 V CA -0.246 62.179 62.300 0.210 0.000 0.986 263 V CB 0.907 32.837 31.823 0.177 0.000 0.989 263 V HN 0.905 nan 8.190 nan 0.000 0.475 264 E N 3.339 123.727 120.200 0.312 0.000 2.156 264 E HA 0.281 4.631 4.350 -0.001 0.000 0.279 264 E C 0.432 177.020 176.600 -0.021 0.000 0.965 264 E CA -0.577 55.835 56.400 0.020 0.000 0.789 264 E CB 2.103 31.709 29.700 -0.155 0.000 1.098 264 E HN 0.413 nan 8.360 nan 0.000 0.397 265 V N 3.104 122.949 119.914 -0.116 0.000 2.358 265 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 265 V C 1.394 177.381 176.094 -0.177 0.000 1.047 265 V CA 1.757 63.918 62.300 -0.232 0.000 1.035 265 V CB -0.280 31.251 31.823 -0.487 0.000 0.658 265 V HN 0.685 nan 8.190 nan 0.000 0.452 266 E N -0.031 120.091 120.200 -0.131 0.000 2.476 266 E HA 0.025 4.375 4.350 -0.001 0.000 0.191 266 E C 0.540 177.142 176.600 0.003 0.000 1.064 266 E CA -0.287 56.129 56.400 0.027 0.000 0.866 266 E CB 0.010 29.721 29.700 0.019 0.000 0.952 266 E HN 0.391 nan 8.360 nan 0.000 0.492 267 N N 1.486 120.143 118.700 -0.071 0.000 2.420 267 N HA 0.051 4.790 4.740 -0.001 0.000 0.249 267 N C -1.850 173.645 175.510 -0.024 0.000 1.033 267 N CA -2.143 50.820 53.050 -0.145 0.000 0.944 267 N CB 1.148 39.338 38.487 -0.495 0.000 1.113 267 N HN -0.110 nan 8.380 nan 0.000 0.502 268 P HA -0.044 nan 4.420 nan 0.000 0.229 268 P C 0.511 177.862 177.300 0.086 0.000 1.160 268 P CA 0.853 63.986 63.100 0.056 0.000 0.777 268 P CB 0.636 32.358 31.700 0.036 0.000 0.814 269 E N -0.064 120.193 120.200 0.094 0.000 2.047 269 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 269 E C 2.115 178.859 176.600 0.240 0.000 0.987 269 E CA 1.152 57.647 56.400 0.157 0.000 0.799 269 E CB -0.918 28.899 29.700 0.194 0.000 0.752 269 E HN 0.593 nan 8.360 nan 0.000 0.449 270 H N 0.929 120.029 119.070 0.050 0.000 2.326 270 H HA -0.039 4.517 4.556 -0.001 0.000 0.301 270 H C 0.950 176.316 175.328 0.064 0.000 1.081 270 H CA 1.101 57.184 56.048 0.058 0.000 1.334 270 H CB 0.183 29.977 29.762 0.053 0.000 1.385 270 H HN 0.260 nan 8.280 nan 0.000 0.504 271 N N -1.169 117.650 118.700 0.199 0.000 3.116 271 N HA -0.000 4.739 4.740 -0.001 0.000 0.244 271 N C -1.388 174.199 175.510 0.129 0.000 1.485 271 N CA -0.631 52.506 53.050 0.144 0.000 0.884 271 N CB 1.174 39.744 38.487 0.138 0.000 1.415 271 N HN -0.245 nan 8.380 nan 0.000 0.524 272 D N -0.333 120.137 120.400 0.116 0.000 2.342 272 D HA 0.075 4.715 4.640 -0.001 0.000 0.221 272 D C 0.637 176.922 176.300 -0.025 0.000 1.101 272 D CA -0.101 53.946 54.000 0.078 0.000 0.837 272 D CB -0.276 40.631 40.800 0.179 0.000 0.938 272 D HN 0.449 nan 8.370 nan 0.000 0.508 273 F N 1.530 121.424 119.950 -0.093 0.000 2.091 273 F HA -0.280 4.246 4.527 -0.001 0.000 0.299 273 F C 1.915 177.609 175.800 -0.177 0.000 1.103 273 F CA 1.158 59.076 58.000 -0.137 0.000 1.228 273 F CB -0.079 38.876 39.000 -0.074 0.000 0.984 273 F HN -0.037 nan 8.300 nan 0.000 0.477 274 L N 0.987 122.203 121.223 -0.011 0.000 2.081 274 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 274 L C 2.232 178.916 176.870 -0.310 0.000 1.080 274 L CA 1.924 56.682 54.840 -0.137 0.000 0.754 274 L CB -0.873 41.196 42.059 0.015 0.000 0.893 274 L HN 0.154 nan 8.230 nan 0.000 0.433 275 K N -1.448 118.752 120.400 -0.333 0.000 2.103 275 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 275 K C 1.942 178.069 176.600 -0.787 0.000 1.052 275 K CA 1.173 57.196 56.287 -0.441 0.000 0.945 275 K CB -0.309 31.988 32.500 -0.337 0.000 0.722 275 K HN 0.185 nan 8.250 nan 0.000 0.443 276 L N 1.689 122.302 121.223 -1.017 0.000 1.994 276 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 276 L C 2.346 178.880 176.870 -0.559 0.000 1.071 276 L CA 1.725 55.977 54.840 -0.981 0.000 0.745 276 L CB -0.404 41.180 42.059 -0.792 0.000 0.892 276 L HN 0.060 nan 8.230 nan 0.000 0.431 277 R N -0.783 119.333 120.500 -0.640 0.000 2.073 277 R HA -0.088 4.252 4.340 -0.001 0.000 0.234 277 R C 0.740 176.863 176.300 -0.295 0.000 1.134 277 R CA 1.358 57.163 56.100 -0.492 0.000 0.952 277 R CB -0.561 29.323 30.300 -0.693 0.000 0.850 277 R HN 0.413 nan 8.270 nan 0.000 0.433 281 I N 0.739 121.288 120.570 -0.035 0.000 2.236 281 I HA -0.341 3.828 4.170 -0.001 0.000 0.249 281 I C 1.608 177.711 176.117 -0.024 0.000 1.102 281 I CA 2.302 63.572 61.300 -0.049 0.000 1.365 281 I CB -0.378 37.592 38.000 -0.051 0.000 1.051 281 I HN 0.451 nan 8.210 nan 0.000 0.420 282 T N -1.503 113.092 114.554 0.069 0.000 3.035 282 T HA 0.009 4.358 4.350 -0.001 0.000 0.259 282 T C 0.573 175.281 174.700 0.014 0.000 1.078 282 T CA 0.633 62.776 62.100 0.071 0.000 1.132 282 T CB -0.085 68.881 68.868 0.163 0.000 0.900 282 T HN 0.273 nan 8.240 nan 0.000 0.480 286 D N 0.314 120.774 120.400 0.101 0.000 2.183 286 D HA -0.022 4.617 4.640 -0.001 0.000 0.203 286 D C 1.652 178.061 176.300 0.182 0.000 0.969 286 D CA 1.086 55.177 54.000 0.152 0.000 0.842 286 D CB 0.202 41.128 40.800 0.210 0.000 0.957 286 D HN 0.345 nan 8.370 nan 0.000 0.484 287 L N -0.041 121.286 121.223 0.173 0.000 2.027 287 L HA -0.178 4.162 4.340 -0.001 0.000 0.206 287 L C 2.795 179.740 176.870 0.127 0.000 1.074 287 L CA 1.350 56.242 54.840 0.087 0.000 0.745 287 L CB -0.944 41.228 42.059 0.187 0.000 0.898 287 L HN 0.091 nan 8.230 nan 0.000 0.433 288 Q N 0.228 120.114 119.800 0.144 0.000 2.077 288 Q HA -0.297 4.042 4.340 -0.001 0.000 0.206 288 Q C 2.026 178.012 176.000 -0.024 0.000 0.989 288 Q CA 2.330 58.045 55.803 -0.147 0.000 0.853 288 Q CB -0.410 28.298 28.738 -0.050 0.000 0.907 288 Q HN 0.672 nan 8.270 nan 0.000 0.418 289 E N -0.878 119.352 120.200 0.049 0.000 2.072 289 E HA -0.081 4.268 4.350 -0.001 0.000 0.190 289 E C 2.170 178.792 176.600 0.037 0.000 0.982 289 E CA 1.261 57.687 56.400 0.044 0.000 0.803 289 E CB -0.059 29.673 29.700 0.054 0.000 0.755 289 E HN 0.414 nan 8.360 nan 0.000 0.453 290 V N 1.275 121.221 119.914 0.052 0.000 2.343 290 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 290 V C 2.276 178.322 176.094 -0.080 0.000 1.051 290 V CA 2.181 64.478 62.300 -0.005 0.000 1.036 290 V CB -0.787 31.077 31.823 0.068 0.000 0.654 290 V HN 0.359 nan 8.190 nan 0.000 0.451 291 T N -0.292 114.300 114.554 0.063 0.000 2.699 291 T HA -0.335 4.015 4.350 -0.001 0.000 0.268 291 T C 1.873 176.662 174.700 0.148 0.000 1.036 291 T CA 2.127 64.353 62.100 0.211 0.000 1.147 291 T CB -0.275 68.796 68.868 0.338 0.000 0.862 291 T HN 0.508 nan 8.240 nan 0.000 0.446 292 Q N 1.575 121.416 119.800 0.068 0.000 1.965 292 Q HA -0.124 4.215 4.340 -0.001 0.000 0.200 292 Q C 1.825 177.876 176.000 0.086 0.000 0.981 292 Q CA 1.901 57.730 55.803 0.042 0.000 0.834 292 Q CB -0.572 28.155 28.738 -0.019 0.000 0.900 292 Q HN 0.403 nan 8.270 nan 0.000 0.426 293 D N -0.370 120.050 120.400 0.032 0.000 2.183 293 D HA -0.070 4.569 4.640 -0.001 0.000 0.203 293 D C 1.746 178.033 176.300 -0.022 0.000 0.969 293 D CA 0.766 54.778 54.000 0.019 0.000 0.842 293 D CB 0.035 40.840 40.800 0.009 0.000 0.957 293 D HN 0.250 nan 8.370 nan 0.000 0.484 294 L N -0.063 121.107 121.223 -0.088 0.000 2.327 294 L HA 0.032 4.372 4.340 -0.001 0.000 0.192 294 L C 2.241 179.049 176.870 -0.104 0.000 1.158 294 L CA 0.970 55.719 54.840 -0.151 0.000 0.813 294 L CB -0.449 41.423 42.059 -0.312 0.000 1.021 294 L HN -0.052 nan 8.230 nan 0.000 0.481 295 H N -1.530 117.558 119.070 0.031 0.000 2.353 295 H HA -0.186 4.370 4.556 -0.001 0.000 0.300 295 H C 1.984 177.157 175.328 -0.258 0.000 1.090 295 H CA 1.990 58.030 56.048 -0.012 0.000 1.327 295 H CB -0.611 29.249 29.762 0.163 0.000 1.383 295 H HN 0.420 nan 8.280 nan 0.000 0.508 296 Y N 2.249 122.392 120.300 -0.262 0.000 2.163 296 Y HA -0.145 4.405 4.550 -0.001 0.000 0.288 296 Y C 2.183 177.952 175.900 -0.218 0.000 1.136 296 Y CA 1.340 59.133 58.100 -0.510 0.000 1.147 296 Y CB 0.070 38.365 38.460 -0.275 0.000 0.987 296 Y HN 0.025 nan 8.280 nan 0.000 0.509 297 E N 0.161 120.191 120.200 -0.283 0.000 2.152 297 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 297 E C 1.779 178.232 176.600 -0.245 0.000 0.983 297 E CA 0.884 57.102 56.400 -0.303 0.000 0.818 297 E CB -0.355 29.280 29.700 -0.108 0.000 0.758 297 E HN 0.537 nan 8.360 nan 0.000 0.467 298 N N 0.956 119.560 118.700 -0.161 0.000 2.084 298 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 298 N C 1.633 177.062 175.510 -0.134 0.000 1.030 298 N CA 0.796 53.783 53.050 -0.105 0.000 0.849 298 N CB -0.710 37.764 38.487 -0.020 0.000 1.012 298 N HN 0.178 nan 8.380 nan 0.000 0.423 299 F N 1.761 121.502 119.950 -0.348 0.000 2.161 299 F HA -0.134 4.392 4.527 -0.001 0.000 0.300 299 F C 2.468 178.084 175.800 -0.306 0.000 1.089 299 F CA 1.367 59.167 58.000 -0.333 0.000 1.282 299 F CB -0.030 38.637 39.000 -0.554 0.000 1.010 299 F HN -0.054 nan 8.300 nan 0.000 0.485 300 R N -0.113 120.112 120.500 -0.458 0.000 2.075 300 R HA -0.072 4.268 4.340 -0.001 0.000 0.226 300 R C 2.332 178.415 176.300 -0.362 0.000 1.114 300 R CA 1.399 57.209 56.100 -0.484 0.000 0.972 300 R CB -0.424 29.569 30.300 -0.511 0.000 0.869 300 R HN 0.284 nan 8.270 nan 0.000 0.437 301 S N 1.031 116.567 115.700 -0.273 0.000 2.359 301 S HA -0.229 4.240 4.470 -0.001 0.000 0.222 301 S C 1.704 176.185 174.600 -0.199 0.000 1.038 301 S CA 1.824 59.911 58.200 -0.188 0.000 1.051 301 S CB -0.429 62.689 63.200 -0.137 0.000 0.944 301 S HN 0.419 nan 8.310 nan 0.000 0.433 302 E N 1.489 121.553 120.200 -0.226 0.000 2.085 302 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 302 E C 2.057 178.503 176.600 -0.256 0.000 0.994 302 E CA 1.404 57.682 56.400 -0.203 0.000 0.801 302 E CB -0.219 29.376 29.700 -0.175 0.000 0.743 302 E HN 0.328 nan 8.360 nan 0.000 0.453 303 R N 0.011 120.253 120.500 -0.429 0.000 2.075 303 R HA 0.019 4.359 4.340 -0.001 0.000 0.232 303 R C 2.276 178.437 176.300 -0.231 0.000 1.126 303 R CA 1.563 57.404 56.100 -0.431 0.000 0.963 303 R CB -0.574 29.260 30.300 -0.776 0.000 0.858 303 R HN 0.332 nan 8.270 nan 0.000 0.435 304 L N 0.129 121.233 121.223 -0.199 0.000 2.156 304 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 304 L C 2.310 179.128 176.870 -0.086 0.000 1.095 304 L CA 1.288 56.060 54.840 -0.113 0.000 0.770 304 L CB -0.393 41.610 42.059 -0.092 0.000 0.914 304 L HN 0.170 nan 8.230 nan 0.000 0.439 305 K N 0.008 120.350 120.400 -0.096 0.000 2.059 305 K HA -0.148 4.171 4.320 -0.001 0.000 0.212 305 K C 1.104 177.671 176.600 -0.054 0.000 1.050 305 K CA 1.229 57.475 56.287 -0.068 0.000 0.927 305 K CB -0.078 32.380 32.500 -0.069 0.000 0.714 305 K HN 0.258 nan 8.250 nan 0.000 0.447 306 R N 0.000 120.462 120.500 -0.063 0.000 2.786 306 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 306 R CA 0.000 56.074 56.100 -0.044 0.000 0.921 306 R CB 0.000 30.273 30.300 -0.046 0.000 0.687 306 R HN 0.000 nan 8.270 nan 0.000 0.535