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 3im0_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVISTLDLNL LTKGGGSWNV DGVNMKKSAV TTFDGKRVVK AVYDKNSGTS DATA SEQUENCE ANPGVGGFSF SAVPDGLNKN AITFAWEVFY PKGFDFARGG KHGGTFIGHG DATA SEQUENCE AASGYQHSKT GASNRIMWQE KGGVIDYIYP PSDLKQKIPG LDPEGHGIGF DATA SEQUENCE FQDDFKNALK YDVWNRIEIG TKMNTFKNGI PQLDGESYVI VNGKKEVLKR DATA SEQUENCE INWSRSPDLL ISRFDWNTFF GGPLPSPKNQ VAYFTNFQMK KYE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.516 175.510 0.010 0.000 1.280 2 N CA 0.000 53.054 53.050 0.007 0.000 0.885 2 N CB 0.000 38.490 38.487 0.005 0.000 1.341 3 V N 3.626 123.550 119.914 0.017 0.000 2.439 3 V HA 0.262 4.323 4.120 -0.098 0.000 0.271 3 V C 1.768 177.883 176.094 0.036 0.000 1.040 3 V CA 0.114 62.433 62.300 0.031 0.000 1.002 3 V CB 0.441 32.290 31.823 0.044 0.000 1.000 3 V HN 0.399 nan 8.190 nan 0.000 0.477 4 I N 3.214 123.803 120.570 0.031 0.000 2.235 4 I HA 0.003 4.114 4.170 -0.098 0.000 0.241 4 I C 1.070 177.238 176.117 0.085 0.000 1.085 4 I CA 1.116 62.435 61.300 0.032 0.000 1.378 4 I CB 0.128 38.119 38.000 -0.015 0.000 1.076 4 I HN 0.799 nan 8.210 nan 0.000 0.415 5 S N -1.257 114.540 115.700 0.161 0.000 2.596 5 S HA 0.512 4.923 4.470 -0.098 0.000 0.270 5 S C -0.607 174.232 174.600 0.398 0.000 1.155 5 S CA -0.791 57.575 58.200 0.276 0.000 0.827 5 S CB 2.142 65.573 63.200 0.384 0.000 1.130 5 S HN -0.027 nan 8.310 nan 0.000 0.467 6 T N 2.220 116.929 114.554 0.259 0.000 2.824 6 T HA 0.507 4.798 4.350 -0.098 0.000 0.282 6 T C -0.527 173.995 174.700 -0.296 0.000 0.993 6 T CA -0.487 61.658 62.100 0.076 0.000 0.967 6 T CB 1.108 69.982 68.868 0.011 0.000 0.960 6 T HN 0.716 nan 8.240 nan 0.000 0.441 7 L N 3.485 124.170 121.223 -0.898 0.000 2.499 7 L HA 0.237 4.518 4.340 -0.098 0.000 0.273 7 L C 0.155 176.698 176.870 -0.545 0.000 1.195 7 L CA 0.041 54.135 54.840 -1.243 0.000 0.882 7 L CB 0.202 41.303 42.059 -1.595 0.000 1.133 7 L HN 0.511 nan 8.230 nan 0.000 0.483 8 D N 4.529 124.682 120.400 -0.411 0.000 2.393 8 D HA 0.084 4.665 4.640 -0.098 0.000 0.232 8 D C 1.094 177.238 176.300 -0.260 0.000 1.192 8 D CA 0.073 53.923 54.000 -0.250 0.000 0.882 8 D CB 0.528 41.229 40.800 -0.166 0.000 1.038 8 D HN 0.660 nan 8.370 nan 0.000 0.499 9 L N 3.260 124.347 121.223 -0.227 0.000 2.265 9 L HA -0.122 4.159 4.340 -0.098 0.000 0.215 9 L C 1.704 178.464 176.870 -0.184 0.000 1.117 9 L CA 0.419 55.120 54.840 -0.232 0.000 0.782 9 L CB -0.235 41.730 42.059 -0.156 0.000 0.914 9 L HN 0.347 nan 8.230 nan 0.000 0.441 10 N N 0.195 118.810 118.700 -0.141 0.000 2.520 10 N HA -0.065 4.616 4.740 -0.098 0.000 0.185 10 N C 1.402 176.843 175.510 -0.115 0.000 1.068 10 N CA 0.965 53.948 53.050 -0.112 0.000 0.911 10 N CB 0.082 38.519 38.487 -0.085 0.000 0.961 10 N HN 0.406 nan 8.380 nan 0.000 0.446 11 L N -0.144 120.995 121.223 -0.141 0.000 2.728 11 L HA 0.169 4.450 4.340 -0.098 0.000 0.238 11 L C 1.655 178.433 176.870 -0.154 0.000 1.143 11 L CA -0.141 54.625 54.840 -0.123 0.000 0.937 11 L CB 0.088 42.086 42.059 -0.102 0.000 1.225 11 L HN -0.009 nan 8.230 nan 0.000 0.507 12 L N 0.797 121.888 121.223 -0.219 0.000 2.042 12 L HA -0.182 4.099 4.340 -0.098 0.000 0.210 12 L C 2.377 179.133 176.870 -0.190 0.000 1.076 12 L CA 2.512 57.177 54.840 -0.292 0.000 0.749 12 L CB -0.485 41.344 42.059 -0.384 0.000 0.893 12 L HN 0.408 nan 8.230 nan 0.000 0.432 13 T N -4.669 109.806 114.554 -0.131 0.000 3.144 13 T HA 0.110 4.402 4.350 -0.098 0.000 0.249 13 T C 0.977 175.644 174.700 -0.054 0.000 1.089 13 T CA 0.113 62.166 62.100 -0.077 0.000 0.989 13 T CB -0.258 68.573 68.868 -0.063 0.000 0.992 13 T HN 0.322 nan 8.240 nan 0.000 0.540 14 K N 0.578 120.941 120.400 -0.062 0.000 2.934 14 K HA 0.521 4.783 4.320 -0.098 0.000 0.210 14 K C 1.134 177.717 176.600 -0.029 0.000 1.122 14 K CA -0.101 56.162 56.287 -0.040 0.000 1.033 14 K CB 0.689 33.164 32.500 -0.043 0.000 0.779 14 K HN 0.270 nan 8.250 nan 0.000 0.459 15 G N 0.200 108.987 108.800 -0.023 0.000 2.213 15 G HA2 -0.275 3.626 3.960 -0.098 0.000 0.236 15 G HA3 -0.275 3.626 3.960 -0.098 0.000 0.236 15 G C 0.763 175.673 174.900 0.017 0.000 0.991 15 G CA -0.023 45.081 45.100 0.005 0.000 0.629 15 G HN 0.604 nan 8.290 nan 0.000 0.517 16 G N -0.372 108.413 108.800 -0.026 0.000 2.168 16 G HA2 0.289 4.191 3.960 -0.098 0.000 0.257 16 G HA3 0.289 4.191 3.960 -0.098 0.000 0.257 16 G C 1.833 176.755 174.900 0.036 0.000 0.997 16 G CA 0.750 45.833 45.100 -0.028 0.000 0.708 16 G HN 2.747 nan 8.290 nan 0.000 0.520 17 G N -0.451 108.367 108.800 0.030 0.000 2.574 17 G HA2 -0.042 3.859 3.960 -0.098 0.000 0.286 17 G HA3 -0.042 3.859 3.960 -0.098 0.000 0.286 17 G C 1.586 176.559 174.900 0.121 0.000 1.212 17 G CA 2.404 47.537 45.100 0.055 0.000 0.979 17 G HN 2.090 nan 8.290 nan 0.000 0.557 18 S N -1.009 114.787 115.700 0.161 0.000 2.507 18 S HA -0.045 4.366 4.470 -0.098 0.000 0.235 18 S C 1.687 176.461 174.600 0.291 0.000 0.988 18 S CA 1.877 60.194 58.200 0.195 0.000 0.944 18 S CB -0.266 63.047 63.200 0.187 0.000 0.762 18 S HN 0.651 nan 8.310 nan 0.000 0.526 19 W N 2.214 123.539 121.300 0.041 0.000 2.905 19 W HA 0.361 4.963 4.660 -0.097 0.000 0.251 19 W C 0.228 176.794 176.519 0.078 0.000 1.305 19 W CA -0.426 56.965 57.345 0.076 0.000 1.465 19 W CB -1.170 28.330 29.460 0.067 0.000 1.122 19 W HN 0.393 nan 8.180 nan 0.000 0.659 20 N N -0.780 118.056 118.700 0.225 0.000 2.696 20 N HA -0.173 4.508 4.740 -0.098 0.000 0.256 20 N C -0.979 174.624 175.510 0.156 0.000 1.031 20 N CA 0.062 53.197 53.050 0.142 0.000 0.730 20 N CB -1.503 37.042 38.487 0.097 0.000 0.894 20 N HN -0.234 nan 8.380 nan 0.000 0.544 21 V N 0.574 120.585 119.914 0.161 0.000 2.546 21 V HA 0.425 4.487 4.120 -0.098 0.000 0.284 21 V C 0.599 176.757 176.094 0.106 0.000 1.050 21 V CA 0.033 62.432 62.300 0.165 0.000 0.981 21 V CB 1.424 33.301 31.823 0.089 0.000 0.990 21 V HN 0.532 nan 8.190 nan 0.000 0.474 22 D N 2.181 122.654 120.400 0.120 0.000 2.812 22 D HA 0.471 5.053 4.640 -0.098 0.000 0.318 22 D C 0.611 176.962 176.300 0.086 0.000 1.234 22 D CA -0.170 53.875 54.000 0.076 0.000 0.989 22 D CB 0.998 41.825 40.800 0.046 0.000 1.442 22 D HN 0.968 nan 8.370 nan 0.000 0.537 23 G N -0.883 107.946 108.800 0.048 0.000 2.249 23 G HA2 -0.139 3.762 3.960 -0.098 0.000 0.273 23 G HA3 -0.139 3.762 3.960 -0.098 0.000 0.273 23 G C 0.019 174.963 174.900 0.075 0.000 1.036 23 G CA 0.399 45.519 45.100 0.033 0.000 0.824 23 G HN 0.611 nan 8.290 nan 0.000 0.504 24 V N 0.271 120.241 119.914 0.093 0.000 2.530 24 V HA 0.395 4.456 4.120 -0.098 0.000 0.282 24 V C 0.662 176.819 176.094 0.105 0.000 1.048 24 V CA 0.089 62.469 62.300 0.135 0.000 0.997 24 V CB 1.633 33.511 31.823 0.092 0.000 0.987 24 V HN 0.515 nan 8.190 nan 0.000 0.477 25 N N 4.397 123.187 118.700 0.149 0.000 2.577 25 N HA 0.277 4.959 4.740 -0.098 0.000 0.275 25 N C 0.649 176.275 175.510 0.192 0.000 1.091 25 N CA -0.670 52.454 53.050 0.122 0.000 0.843 25 N CB 0.902 39.437 38.487 0.080 0.000 1.295 25 N HN 0.520 nan 8.380 nan 0.000 0.530 26 M N 1.856 121.538 119.600 0.137 0.000 2.419 26 M HA 0.046 4.468 4.480 -0.098 0.000 0.264 26 M C 1.030 177.400 176.300 0.117 0.000 1.082 26 M CA 0.992 56.367 55.300 0.126 0.000 1.119 26 M CB -1.076 31.533 32.600 0.016 0.000 1.398 26 M HN 0.573 nan 8.290 nan 0.000 0.453 27 K N 0.252 120.707 120.400 0.093 0.000 1.779 27 K HA -0.301 3.960 4.320 -0.098 0.000 0.128 27 K C 0.887 177.514 176.600 0.045 0.000 1.288 27 K CA 1.944 58.275 56.287 0.074 0.000 0.398 27 K CB -1.070 31.494 32.500 0.107 0.000 0.609 27 K HN 0.179 nan 8.250 nan 0.000 0.874 28 K N 1.214 121.637 120.400 0.038 0.000 2.404 28 K HA 0.159 4.421 4.320 -0.098 0.000 0.194 28 K C 0.042 176.634 176.600 -0.014 0.000 1.023 28 K CA -0.061 56.234 56.287 0.013 0.000 1.094 28 K CB 0.546 33.056 32.500 0.017 0.000 0.841 28 K HN 0.227 nan 8.250 nan 0.000 0.523 29 S N 0.843 116.528 115.700 -0.026 0.000 2.614 29 S HA 0.516 4.928 4.470 -0.098 0.000 0.265 29 S C -0.192 174.323 174.600 -0.143 0.000 1.303 29 S CA -0.715 57.419 58.200 -0.109 0.000 1.000 29 S CB 1.423 64.511 63.200 -0.187 0.000 0.935 29 S HN 0.319 nan 8.310 nan 0.000 0.551 30 A N 1.114 123.833 122.820 -0.170 0.000 2.547 30 A HA 0.597 4.858 4.320 -0.098 0.000 0.297 30 A C -0.976 176.531 177.584 -0.129 0.000 1.056 30 A CA -0.669 51.289 52.037 -0.132 0.000 0.688 30 A CB 0.860 19.823 19.000 -0.062 0.000 1.282 30 A HN 0.552 nan 8.150 nan 0.000 0.400 31 V N 1.654 121.491 119.914 -0.128 0.000 2.521 31 V HA 0.573 4.634 4.120 -0.098 0.000 0.286 31 V C 0.778 176.853 176.094 -0.032 0.000 1.034 31 V CA 0.943 63.188 62.300 -0.091 0.000 1.045 31 V CB 0.748 32.504 31.823 -0.110 0.000 0.974 31 V HN 1.127 nan 8.190 nan 0.000 0.480 32 T N 3.156 117.718 114.554 0.013 0.000 2.626 32 T HA 0.440 4.732 4.350 -0.098 0.000 0.299 32 T C -0.725 174.007 174.700 0.053 0.000 1.181 32 T CA -0.294 61.830 62.100 0.039 0.000 1.053 32 T CB 2.097 71.009 68.868 0.073 0.000 1.566 32 T HN 0.604 nan 8.240 nan 0.000 0.486 33 T N 1.867 116.453 114.554 0.055 0.000 2.807 33 T HA 0.723 5.015 4.350 -0.098 0.000 0.279 33 T C -1.644 173.100 174.700 0.074 0.000 0.993 33 T CA -0.301 61.821 62.100 0.036 0.000 0.970 33 T CB 0.603 69.466 68.868 -0.009 0.000 0.950 33 T HN 0.431 nan 8.240 nan 0.000 0.441 34 F N 2.677 122.542 119.950 -0.141 0.000 2.588 34 F HA 0.438 4.906 4.527 -0.097 0.000 0.314 34 F C -0.093 175.588 175.800 -0.197 0.000 1.134 34 F CA -0.832 56.994 58.000 -0.291 0.000 0.961 34 F CB 1.604 40.193 39.000 -0.685 0.000 1.239 34 F HN 0.643 nan 8.300 nan 0.000 0.448 35 D N 4.307 124.082 120.400 -1.042 0.000 2.751 35 D HA -0.164 4.417 4.640 -0.098 0.000 0.233 35 D C 1.058 177.217 176.300 -0.236 0.000 1.149 35 D CA 2.175 55.795 54.000 -0.632 0.000 0.682 35 D CB -1.063 39.428 40.800 -0.515 0.000 1.068 35 D HN 1.608 nan 8.370 nan 0.000 0.429 36 G N -0.569 108.106 108.800 -0.208 0.000 2.166 36 G HA2 -0.370 3.532 3.960 -0.098 0.000 0.260 36 G HA3 -0.370 3.532 3.960 -0.098 0.000 0.260 36 G C 0.304 175.133 174.900 -0.118 0.000 0.986 36 G CA 0.884 45.904 45.100 -0.133 0.000 0.683 36 G HN 0.619 nan 8.290 nan 0.000 0.527 37 K N -0.837 119.493 120.400 -0.117 0.000 2.208 37 K HA 0.625 4.887 4.320 -0.098 0.000 0.247 37 K C 0.096 176.654 176.600 -0.069 0.000 0.953 37 K CA -1.204 55.000 56.287 -0.139 0.000 0.837 37 K CB 1.396 33.725 32.500 -0.284 0.000 1.131 37 K HN 0.051 nan 8.250 nan 0.000 0.431 38 R N 1.823 122.277 120.500 -0.075 0.000 2.267 38 R HA 0.189 4.471 4.340 -0.098 0.000 0.319 38 R C -0.655 175.643 176.300 -0.002 0.000 1.067 38 R CA -0.247 55.832 56.100 -0.036 0.000 0.936 38 R CB 0.195 30.462 30.300 -0.055 0.000 1.006 38 R HN 0.534 nan 8.270 nan 0.000 0.452 39 V N 1.188 121.143 119.914 0.068 0.000 3.158 39 V HA 0.701 4.762 4.120 -0.098 0.000 0.311 39 V C -0.957 175.221 176.094 0.139 0.000 1.181 39 V CA -0.971 61.429 62.300 0.166 0.000 1.054 39 V CB 2.367 34.380 31.823 0.316 0.000 1.085 39 V HN 0.280 nan 8.190 nan 0.000 0.446 40 V N 1.711 121.744 119.914 0.198 0.000 2.370 40 V HA 0.441 4.502 4.120 -0.098 0.000 0.283 40 V C 0.189 176.367 176.094 0.139 0.000 1.023 40 V CA -0.550 61.763 62.300 0.020 0.000 0.857 40 V CB 1.210 32.863 31.823 -0.283 0.000 0.985 40 V HN 0.971 nan 8.190 nan 0.000 0.443 41 K N 4.201 124.635 120.400 0.055 0.000 2.292 41 K HA 0.523 4.784 4.320 -0.098 0.000 0.290 41 K C 0.180 176.716 176.600 -0.107 0.000 1.083 41 K CA -0.276 55.982 56.287 -0.047 0.000 0.918 41 K CB 0.463 32.962 32.500 -0.002 0.000 1.089 41 K HN 0.848 nan 8.250 nan 0.000 0.473 42 A N 4.417 127.225 122.820 -0.020 0.000 2.347 42 A HA 0.278 4.539 4.320 -0.098 0.000 0.287 42 A C -0.475 176.979 177.584 -0.216 0.000 1.199 42 A CA -0.619 51.434 52.037 0.027 0.000 0.851 42 A CB 0.610 19.879 19.000 0.448 0.000 1.118 42 A HN 0.511 nan 8.150 nan 0.000 0.525 43 V N 4.316 124.104 119.914 -0.210 0.000 2.350 43 V HA 0.265 4.326 4.120 -0.098 0.000 0.276 43 V C -1.078 174.945 176.094 -0.118 0.000 1.028 43 V CA -0.135 62.101 62.300 -0.107 0.000 0.860 43 V CB 0.246 32.047 31.823 -0.037 0.000 0.990 43 V HN 0.722 nan 8.190 nan 0.000 0.453 44 Y N 2.472 122.892 120.300 0.201 0.000 2.388 44 Y HA 0.439 4.930 4.550 -0.098 0.000 0.328 44 Y C 0.420 176.349 175.900 0.049 0.000 0.963 44 Y CA -1.157 57.066 58.100 0.204 0.000 1.240 44 Y CB 0.776 39.445 38.460 0.349 0.000 1.118 44 Y HN 0.557 nan 8.280 nan 0.000 0.484 45 D N 2.543 123.038 120.400 0.159 0.000 2.382 45 D HA 0.008 4.589 4.640 -0.098 0.000 0.240 45 D C 0.144 176.443 176.300 -0.002 0.000 1.146 45 D CA -0.296 53.741 54.000 0.061 0.000 0.897 45 D CB 0.827 41.657 40.800 0.051 0.000 1.197 45 D HN 0.422 nan 8.370 nan 0.000 0.432 46 K N 1.447 121.823 120.400 -0.041 0.000 2.524 46 K HA -0.157 4.104 4.320 -0.098 0.000 0.279 46 K C 0.350 176.917 176.600 -0.054 0.000 0.993 46 K CA 0.041 56.278 56.287 -0.083 0.000 1.030 46 K CB 0.155 32.616 32.500 -0.066 0.000 0.891 46 K HN 0.372 nan 8.250 nan 0.000 0.488 47 N N 1.278 119.933 118.700 -0.075 0.000 2.741 47 N HA -0.185 4.497 4.740 -0.098 0.000 0.250 47 N C -1.368 174.149 175.510 0.012 0.000 1.115 47 N CA 1.191 54.222 53.050 -0.030 0.000 0.724 47 N CB -1.296 37.181 38.487 -0.016 0.000 1.090 47 N HN 0.678 nan 8.380 nan 0.000 0.558 48 S N -2.243 113.474 115.700 0.028 0.000 2.617 48 S HA 0.895 5.306 4.470 -0.098 0.000 0.283 48 S C 1.018 175.743 174.600 0.209 0.000 1.189 48 S CA 0.347 58.618 58.200 0.119 0.000 1.036 48 S CB 2.649 65.958 63.200 0.181 0.000 1.014 48 S HN 0.658 nan 8.310 nan 0.000 0.522 49 G N 1.270 110.212 108.800 0.237 0.000 3.091 49 G HA2 0.373 4.274 3.960 -0.098 0.000 0.137 49 G HA3 0.373 4.274 3.960 -0.098 0.000 0.137 49 G C 0.013 174.989 174.900 0.127 0.000 1.180 49 G CA 0.199 45.499 45.100 0.333 0.000 1.466 49 G HN 1.243 nan 8.290 nan 0.000 0.704 50 T N -0.970 113.603 114.554 0.032 0.000 2.867 50 T HA 0.491 4.782 4.350 -0.098 0.000 0.286 50 T C 1.840 176.491 174.700 -0.082 0.000 1.022 50 T CA 1.194 63.201 62.100 -0.155 0.000 0.933 50 T CB 1.163 70.004 68.868 -0.044 0.000 1.280 50 T HN 1.296 nan 8.240 nan 0.000 0.566 51 S N -0.564 115.083 115.700 -0.089 0.000 2.555 51 S HA 0.099 4.511 4.470 -0.098 0.000 0.230 51 S C 2.000 176.592 174.600 -0.013 0.000 0.978 51 S CA 0.265 58.438 58.200 -0.045 0.000 0.934 51 S CB -0.979 62.195 63.200 -0.043 0.000 0.766 51 S HN 0.976 nan 8.310 nan 0.000 0.533 52 A N 1.687 124.508 122.820 0.002 0.000 2.235 52 A HA 0.190 4.451 4.320 -0.098 0.000 0.208 52 A C 0.535 178.128 177.584 0.015 0.000 1.172 52 A CA -0.017 52.025 52.037 0.009 0.000 0.786 52 A CB -0.213 18.794 19.000 0.012 0.000 0.804 52 A HN 0.571 nan 8.150 nan 0.000 0.479 53 N N -0.005 118.707 118.700 0.021 0.000 2.342 53 N HA 0.307 4.989 4.740 -0.098 0.000 0.293 53 N C -2.458 173.066 175.510 0.025 0.000 1.026 53 N CA -1.400 51.668 53.050 0.030 0.000 0.857 53 N CB 1.824 40.344 38.487 0.056 0.000 1.256 53 N HN -0.002 nan 8.380 nan 0.000 0.484 54 P HA 0.037 nan 4.420 nan 0.000 0.231 54 P C 0.720 178.033 177.300 0.023 0.000 1.168 54 P CA 0.404 63.514 63.100 0.016 0.000 0.779 54 P CB 0.427 32.133 31.700 0.010 0.000 0.844 55 G N 0.372 109.191 108.800 0.031 0.000 2.562 55 G HA2 0.384 4.285 3.960 -0.098 0.000 0.275 55 G HA3 0.384 4.285 3.960 -0.098 0.000 0.275 55 G C -0.625 174.311 174.900 0.060 0.000 1.196 55 G CA -0.286 44.837 45.100 0.039 0.000 0.908 55 G HN -0.056 nan 8.290 nan 0.000 0.524 56 V N 0.120 120.073 119.914 0.065 0.000 2.427 56 V HA 0.780 4.842 4.120 -0.098 0.000 0.286 56 V C 0.724 176.896 176.094 0.129 0.000 1.034 56 V CA 0.121 62.470 62.300 0.082 0.000 0.893 56 V CB 1.054 32.913 31.823 0.059 0.000 0.982 56 V HN 1.115 nan 8.190 nan 0.000 0.452 57 G N 1.865 110.773 108.800 0.181 0.000 2.746 57 G HA2 0.707 4.608 3.960 -0.098 0.000 0.297 57 G HA3 0.707 4.608 3.960 -0.098 0.000 0.297 57 G C -0.214 174.847 174.900 0.268 0.000 1.426 57 G CA 0.377 45.642 45.100 0.275 0.000 0.989 57 G HN 1.395 nan 8.290 nan 0.000 0.520 58 G N -0.012 108.824 108.800 0.059 0.000 2.568 58 G HA2 0.469 4.370 3.960 -0.098 0.000 0.222 58 G HA3 0.469 4.370 3.960 -0.098 0.000 0.222 58 G C -0.265 174.846 174.900 0.350 0.000 1.321 58 G CA 0.458 45.642 45.100 0.140 0.000 0.893 58 G HN 2.346 nan 8.290 nan 0.000 0.569 59 F N -1.841 118.192 119.950 0.138 0.000 2.807 59 F HA 0.820 5.290 4.527 -0.095 0.000 0.316 59 F C -0.267 175.659 175.800 0.210 0.000 1.162 59 F CA -0.164 57.930 58.000 0.157 0.000 0.910 59 F CB 1.253 40.349 39.000 0.160 0.000 1.314 59 F HN 1.697 nan 8.300 nan 0.000 0.454 60 S N 0.973 116.801 115.700 0.213 0.000 2.579 60 S HA 0.933 5.344 4.470 -0.098 0.000 0.272 60 S C -1.359 173.409 174.600 0.281 0.000 1.141 60 S CA -0.627 57.601 58.200 0.045 0.000 0.843 60 S CB 2.379 65.544 63.200 -0.058 0.000 1.122 60 S HN 1.757 nan 8.310 nan 0.000 0.468 61 F N -1.885 118.080 119.950 0.025 0.000 2.741 61 F HA 0.852 5.322 4.527 -0.095 0.000 0.311 61 F C -1.212 174.561 175.800 -0.045 0.000 1.149 61 F CA -0.844 57.162 58.000 0.010 0.000 0.930 61 F CB 0.985 40.007 39.000 0.037 0.000 1.312 61 F HN 0.585 nan 8.300 nan 0.000 0.450 62 S N 0.750 116.543 115.700 0.156 0.000 2.536 62 S HA 0.954 5.365 4.470 -0.098 0.000 0.298 62 S C -0.974 173.769 174.600 0.239 0.000 1.083 62 S CA -0.410 57.795 58.200 0.009 0.000 0.995 62 S CB 1.721 64.871 63.200 -0.083 0.000 1.058 62 S HN 1.102 nan 8.310 nan 0.000 0.488 63 A N 1.474 124.423 122.820 0.214 0.000 2.475 63 A HA 0.770 5.032 4.320 -0.098 0.000 0.301 63 A C -1.238 176.418 177.584 0.121 0.000 1.059 63 A CA -0.639 51.565 52.037 0.278 0.000 0.710 63 A CB 1.357 20.672 19.000 0.526 0.000 1.288 63 A HN 0.643 nan 8.150 nan 0.000 0.408 64 V N 3.015 122.981 119.914 0.087 0.000 2.313 64 V HA 0.268 4.330 4.120 -0.098 0.000 0.262 64 V C -2.611 173.481 176.094 -0.003 0.000 1.011 64 V CA -1.339 60.986 62.300 0.041 0.000 0.858 64 V CB 0.565 32.414 31.823 0.042 0.000 1.104 64 V HN 0.707 nan 8.190 nan 0.000 0.456 65 P HA 0.121 nan 4.420 nan 0.000 0.268 65 P C -0.212 177.034 177.300 -0.091 0.000 1.205 65 P CA -0.075 62.892 63.100 -0.220 0.000 0.771 65 P CB 0.461 31.732 31.700 -0.714 0.000 0.858 66 D N 2.085 122.470 120.400 -0.024 0.000 2.533 66 D HA 0.176 4.758 4.640 -0.098 0.000 0.236 66 D C 1.640 177.924 176.300 -0.026 0.000 1.137 66 D CA 1.791 55.790 54.000 -0.002 0.000 0.867 66 D CB -0.103 40.717 40.800 0.034 0.000 1.170 66 D HN 0.700 nan 8.370 nan 0.000 0.474 67 G N 1.393 110.180 108.800 -0.020 0.000 2.175 67 G HA2 -0.277 3.624 3.960 -0.098 0.000 0.244 67 G HA3 -0.277 3.624 3.960 -0.098 0.000 0.244 67 G C 0.268 175.136 174.900 -0.054 0.000 0.982 67 G CA 0.040 45.122 45.100 -0.030 0.000 0.641 67 G HN 0.525 nan 8.290 nan 0.000 0.527 68 L N 1.874 123.066 121.223 -0.052 0.000 2.500 68 L HA 0.506 4.788 4.340 -0.098 0.000 0.272 68 L C 0.359 177.217 176.870 -0.020 0.000 1.149 68 L CA -0.666 54.149 54.840 -0.042 0.000 0.897 68 L CB 0.432 42.498 42.059 0.011 0.000 1.178 68 L HN 0.235 nan 8.230 nan 0.000 0.473 69 N N 4.026 122.706 118.700 -0.034 0.000 2.411 69 N HA 0.048 4.730 4.740 -0.098 0.000 0.259 69 N C 0.508 176.014 175.510 -0.008 0.000 1.103 69 N CA 0.093 53.132 53.050 -0.017 0.000 0.954 69 N CB 1.016 39.490 38.487 -0.021 0.000 1.085 69 N HN 0.630 nan 8.380 nan 0.000 0.485 70 K N 2.237 122.639 120.400 0.004 0.000 2.365 70 K HA 0.083 4.344 4.320 -0.098 0.000 0.199 70 K C 0.988 177.589 176.600 0.001 0.000 1.045 70 K CA 0.724 57.018 56.287 0.012 0.000 0.962 70 K CB 0.328 32.841 32.500 0.023 0.000 0.759 70 K HN 0.507 nan 8.250 nan 0.000 0.469 71 N N -0.170 118.525 118.700 -0.008 0.000 2.409 71 N HA 0.069 4.751 4.740 -0.098 0.000 0.174 71 N C -0.292 175.164 175.510 -0.089 0.000 1.037 71 N CA 0.538 53.576 53.050 -0.021 0.000 0.898 71 N CB 0.841 39.326 38.487 -0.003 0.000 1.010 71 N HN 0.058 nan 8.380 nan 0.000 0.445 72 A N 0.487 123.250 122.820 -0.094 0.000 2.555 72 A HA 0.641 4.902 4.320 -0.098 0.000 0.297 72 A C -1.696 175.865 177.584 -0.038 0.000 1.060 72 A CA -0.431 51.508 52.037 -0.165 0.000 0.710 72 A CB 1.229 20.054 19.000 -0.293 0.000 1.282 72 A HN 0.017 nan 8.150 nan 0.000 0.399 73 I N 0.394 120.969 120.570 0.007 0.000 2.882 73 I HA 0.692 4.804 4.170 -0.098 0.000 0.298 73 I C -0.719 175.394 176.117 -0.006 0.000 1.462 73 I CA 0.398 61.683 61.300 -0.025 0.000 1.000 73 I CB 2.528 40.454 38.000 -0.124 0.000 1.340 73 I HN 0.657 nan 8.210 nan 0.000 0.462 74 T N 5.400 119.864 114.554 -0.150 0.000 2.863 74 T HA 0.678 4.970 4.350 -0.098 0.000 0.285 74 T C -1.165 173.328 174.700 -0.345 0.000 1.009 74 T CA -0.149 61.865 62.100 -0.143 0.000 0.989 74 T CB 0.773 69.598 68.868 -0.071 0.000 1.004 74 T HN 0.214 nan 8.240 nan 0.000 0.455 75 F N 1.349 121.353 119.950 0.090 0.000 2.522 75 F HA 0.789 5.256 4.527 -0.100 0.000 0.324 75 F C 0.303 176.217 175.800 0.190 0.000 1.077 75 F CA -0.691 57.394 58.000 0.142 0.000 0.944 75 F CB 1.856 40.916 39.000 0.100 0.000 1.175 75 F HN 0.692 nan 8.300 nan 0.000 0.468 76 A N 2.185 125.270 122.820 0.441 0.000 2.572 76 A HA 0.871 5.133 4.320 -0.098 0.000 0.295 76 A C -2.145 175.656 177.584 0.362 0.000 1.072 76 A CA -0.657 51.458 52.037 0.130 0.000 0.691 76 A CB 1.177 20.203 19.000 0.043 0.000 1.291 76 A HN 0.919 nan 8.150 nan 0.000 0.404 77 W N -0.095 121.268 121.300 0.106 0.000 2.989 77 W HA 0.739 5.339 4.660 -0.101 0.000 0.344 77 W C -1.097 175.431 176.519 0.014 0.000 1.233 77 W CA -0.606 56.670 57.345 -0.114 0.000 1.187 77 W CB 0.570 29.755 29.460 -0.458 0.000 1.443 77 W HN 0.664 nan 8.180 nan 0.000 0.573 78 E N 0.947 121.280 120.200 0.221 0.000 2.227 78 E HA 0.643 4.934 4.350 -0.098 0.000 0.268 78 E C -1.613 175.270 176.600 0.471 0.000 0.907 78 E CA -1.406 55.177 56.400 0.306 0.000 0.786 78 E CB 3.129 32.976 29.700 0.244 0.000 1.191 78 E HN 0.395 nan 8.360 nan 0.000 0.411 79 V N 3.350 123.496 119.914 0.387 0.000 2.760 79 V HA 0.524 4.586 4.120 -0.098 0.000 0.309 79 V C -1.918 174.034 176.094 -0.236 0.000 1.077 79 V CA -0.680 61.595 62.300 -0.042 0.000 0.910 79 V CB 1.497 33.123 31.823 -0.327 0.000 1.008 79 V HN 0.689 nan 8.190 nan 0.000 0.424 80 F N 6.850 126.345 119.950 -0.760 0.000 2.426 80 F HA 0.672 5.140 4.527 -0.098 0.000 0.348 80 F C -1.338 173.998 175.800 -0.774 0.000 1.124 80 F CA -0.530 56.961 58.000 -0.848 0.000 1.008 80 F CB 1.348 39.521 39.000 -1.379 0.000 1.139 80 F HN 0.556 nan 8.300 nan 0.000 0.452 81 Y N 6.866 126.934 120.300 -0.385 0.000 2.417 81 Y HA 0.379 4.870 4.550 -0.098 0.000 0.336 81 Y C -2.257 173.613 175.900 -0.050 0.000 0.961 81 Y CA -2.899 55.008 58.100 -0.322 0.000 1.215 81 Y CB 0.505 38.739 38.460 -0.378 0.000 1.120 81 Y HN 0.463 nan 8.280 nan 0.000 0.499 82 P HA -0.055 nan 4.420 nan 0.000 0.266 82 P C -0.140 177.239 177.300 0.133 0.000 1.195 82 P CA -0.299 62.972 63.100 0.284 0.000 0.768 82 P CB 0.667 32.553 31.700 0.311 0.000 0.838 83 K N 2.100 122.474 120.400 -0.044 0.000 2.550 83 K HA 0.085 4.347 4.320 -0.098 0.000 0.280 83 K C 1.233 177.614 176.600 -0.366 0.000 0.987 83 K CA 1.346 57.351 56.287 -0.470 0.000 1.048 83 K CB -0.647 31.698 32.500 -0.259 0.000 0.879 83 K HN 0.794 nan 8.250 nan 0.000 0.491 84 G N 3.710 112.152 108.800 -0.597 0.000 2.234 84 G HA2 -0.289 3.612 3.960 -0.098 0.000 0.235 84 G HA3 -0.289 3.612 3.960 -0.098 0.000 0.235 84 G C 0.057 174.895 174.900 -0.102 0.000 0.997 84 G CA -0.033 44.919 45.100 -0.246 0.000 0.623 84 G HN 0.645 nan 8.290 nan 0.000 0.514 85 F N 2.652 122.498 119.950 -0.175 0.000 2.607 85 F HA 0.433 4.901 4.527 -0.099 0.000 0.374 85 F C 0.424 176.105 175.800 -0.199 0.000 1.104 85 F CA 0.366 58.283 58.000 -0.138 0.000 1.296 85 F CB 0.716 39.626 39.000 -0.149 0.000 1.085 85 F HN 0.073 nan 8.300 nan 0.000 0.584 86 D N 6.040 126.132 120.400 -0.514 0.000 2.427 86 D HA 0.102 4.683 4.640 -0.098 0.000 0.226 86 D C 0.360 176.574 176.300 -0.143 0.000 1.076 86 D CA -0.290 53.586 54.000 -0.208 0.000 0.849 86 D CB 0.291 41.000 40.800 -0.151 0.000 1.052 86 D HN 0.424 nan 8.370 nan 0.000 0.515 87 F N 2.980 123.087 119.950 0.263 0.000 2.699 87 F HA 0.114 4.583 4.527 -0.097 0.000 0.298 87 F C 2.037 178.160 175.800 0.540 0.000 1.154 87 F CA 0.598 58.837 58.000 0.399 0.000 1.457 87 F CB -0.498 38.635 39.000 0.222 0.000 1.106 87 F HN 0.598 nan 8.300 nan 0.000 0.585 88 A N 0.672 123.787 122.820 0.493 0.000 5.391 88 A HA -0.330 3.931 4.320 -0.098 0.000 0.315 88 A C 1.487 179.234 177.584 0.271 0.000 1.874 88 A CA 1.595 53.849 52.037 0.361 0.000 0.714 88 A CB -1.039 18.235 19.000 0.457 0.000 1.335 88 A HN 0.313 nan 8.150 nan 0.000 0.382 89 R N 1.491 122.096 120.500 0.176 0.000 2.652 89 R HA 0.461 4.742 4.340 -0.098 0.000 0.372 89 R C 0.694 176.919 176.300 -0.125 0.000 1.104 89 R CA 1.281 57.404 56.100 0.038 0.000 1.072 89 R CB -0.250 30.056 30.300 0.009 0.000 1.367 89 R HN 2.367 nan 8.270 nan 0.000 0.577 90 G N -0.809 107.866 108.800 -0.208 0.000 2.462 90 G HA2 0.175 4.077 3.960 -0.098 0.000 0.685 90 G HA3 0.175 4.077 3.960 -0.098 0.000 0.685 90 G C -0.490 173.430 174.900 -1.634 0.000 1.295 90 G CA -0.648 43.904 45.100 -0.914 0.000 0.941 90 G HN 0.483 nan 8.290 nan 0.000 0.554 91 G N -1.099 106.260 108.800 -2.402 0.000 2.342 91 G HA2 0.691 4.592 3.960 -0.098 0.000 0.297 91 G HA3 0.691 4.592 3.960 -0.098 0.000 0.297 91 G C -1.594 172.344 174.900 -1.604 0.000 1.313 91 G CA -0.292 43.492 45.100 -2.194 0.000 0.830 91 G HN 0.759 nan 8.290 nan 0.000 0.506 92 K N -0.372 119.325 120.400 -1.172 0.000 2.118 92 K HA 0.679 4.940 4.320 -0.098 0.000 0.254 92 K C 0.532 177.005 176.600 -0.211 0.000 0.961 92 K CA -0.596 55.255 56.287 -0.726 0.000 0.876 92 K CB 1.547 33.441 32.500 -1.011 0.000 1.077 92 K HN 0.657 nan 8.250 nan 0.000 0.440 93 H N -0.544 118.324 119.070 -0.337 0.000 2.320 93 H HA 0.428 4.926 4.556 -0.097 0.000 0.321 93 H C 0.572 175.019 175.328 -1.467 0.000 1.141 93 H CA -0.133 55.482 56.048 -0.722 0.000 1.670 93 H CB 0.994 30.775 29.762 0.032 0.000 1.515 93 H HN 0.648 nan 8.280 nan 0.000 0.638 94 G N -1.286 107.145 108.800 -0.615 0.000 2.325 94 G HA2 0.431 4.333 3.960 -0.098 0.000 0.295 94 G HA3 0.431 4.333 3.960 -0.098 0.000 0.295 94 G C -1.064 173.806 174.900 -0.051 0.000 1.274 94 G CA -0.057 44.694 45.100 -0.581 0.000 0.857 94 G HN 0.722 nan 8.290 nan 0.000 0.499 95 G N -2.164 106.543 108.800 -0.155 0.000 2.335 95 G HA2 0.605 4.506 3.960 -0.098 0.000 0.291 95 G HA3 0.605 4.506 3.960 -0.098 0.000 0.291 95 G C -1.219 173.777 174.900 0.160 0.000 1.261 95 G CA 0.486 45.716 45.100 0.218 0.000 0.871 95 G HN 1.172 nan 8.290 nan 0.000 0.491 96 T N 0.665 115.335 114.554 0.194 0.000 2.824 96 T HA 0.683 4.975 4.350 -0.098 0.000 0.280 96 T C -1.293 173.417 174.700 0.016 0.000 0.995 96 T CA 0.047 62.261 62.100 0.189 0.000 1.009 96 T CB 1.085 70.068 68.868 0.191 0.000 0.955 96 T HN 0.303 nan 8.240 nan 0.000 0.452 97 F N 1.903 121.805 119.950 -0.080 0.000 2.508 97 F HA 0.664 5.139 4.527 -0.087 0.000 0.325 97 F C -0.051 175.706 175.800 -0.071 0.000 1.090 97 F CA -1.268 56.680 58.000 -0.086 0.000 0.945 97 F CB 1.291 40.239 39.000 -0.088 0.000 1.156 97 F HN 0.346 nan 8.300 nan 0.000 0.463 98 I N 2.041 122.639 120.570 0.046 0.000 2.406 98 I HA 0.642 4.754 4.170 -0.098 0.000 0.290 98 I C 0.415 176.589 176.117 0.095 0.000 0.999 98 I CA 0.033 61.352 61.300 0.031 0.000 1.124 98 I CB 1.262 39.244 38.000 -0.031 0.000 1.289 98 I HN 0.784 nan 8.210 nan 0.000 0.441 99 G N 4.794 113.657 108.800 0.105 0.000 2.512 99 G HA2 -0.212 3.689 3.960 -0.098 0.000 0.254 99 G HA3 -0.212 3.689 3.960 -0.098 0.000 0.254 99 G C -0.596 174.401 174.900 0.163 0.000 1.199 99 G CA 0.416 45.587 45.100 0.119 0.000 0.941 99 G HN 1.136 nan 8.290 nan 0.000 0.569 100 H N -1.711 117.404 119.070 0.075 0.000 2.946 100 H HA 0.784 5.285 4.556 -0.092 0.000 0.365 100 H C 0.330 175.699 175.328 0.068 0.000 1.197 100 H CA 0.055 56.138 56.048 0.060 0.000 1.131 100 H CB 1.554 31.337 29.762 0.035 0.000 1.849 100 H HN 2.642 nan 8.280 nan 0.000 0.555 101 G N -0.491 108.358 108.800 0.081 0.000 2.663 101 G HA2 0.368 4.270 3.960 -0.098 0.000 0.686 101 G HA3 0.368 4.270 3.960 -0.098 0.000 0.686 101 G C -0.192 174.734 174.900 0.042 0.000 1.288 101 G CA -0.368 44.746 45.100 0.024 0.000 0.836 101 G HN 1.354 nan 8.290 nan 0.000 0.584 102 A N -0.258 122.582 122.820 0.034 0.000 2.531 102 A HA 0.694 4.955 4.320 -0.098 0.000 0.236 102 A C 1.163 178.768 177.584 0.034 0.000 1.062 102 A CA 1.505 53.556 52.037 0.023 0.000 0.760 102 A CB 0.336 19.341 19.000 0.009 0.000 0.995 102 A HN 2.665 nan 8.150 nan 0.000 0.501 103 A N 1.639 124.450 122.820 -0.016 0.000 3.076 103 A HA 0.560 4.822 4.320 -0.098 0.000 0.192 103 A C -0.057 177.169 177.584 -0.596 0.000 1.076 103 A CA 0.499 52.466 52.037 -0.118 0.000 1.235 103 A CB -0.589 18.398 19.000 -0.022 0.000 1.249 103 A HN 2.397 nan 8.150 nan 0.000 0.622 104 S N -2.118 113.104 115.700 -0.796 0.000 2.643 104 S HA 0.619 5.030 4.470 -0.098 0.000 0.266 104 S C 0.583 174.770 174.600 -0.688 0.000 1.130 104 S CA 0.269 57.803 58.200 -1.110 0.000 0.817 104 S CB 0.454 63.437 63.200 -0.360 0.000 1.107 104 S HN 2.113 nan 8.310 nan 0.000 0.471 105 G N 0.609 109.073 108.800 -0.559 0.000 2.371 105 G HA2 -0.200 3.701 3.960 -0.098 0.000 0.299 105 G HA3 -0.200 3.701 3.960 -0.098 0.000 0.299 105 G C 0.332 175.094 174.900 -0.231 0.000 1.014 105 G CA 0.734 45.593 45.100 -0.402 0.000 1.097 105 G HN 1.977 nan 8.290 nan 0.000 0.512 106 Y N -3.653 116.771 120.300 0.206 0.000 4.604 106 Y HA -0.259 4.231 4.550 -0.100 0.000 0.230 106 Y C 0.993 176.954 175.900 0.101 0.000 1.066 106 Y CA 1.484 59.707 58.100 0.204 0.000 1.990 106 Y CB -1.930 36.623 38.460 0.157 0.000 1.619 106 Y HN 0.700 nan 8.280 nan 0.000 0.649 107 Q N 0.009 119.825 119.800 0.028 0.000 2.356 107 Q HA 0.627 4.909 4.340 -0.098 0.000 0.270 107 Q C -0.777 175.129 176.000 -0.157 0.000 1.058 107 Q CA -0.775 55.025 55.803 -0.005 0.000 0.802 107 Q CB 2.271 31.011 28.738 0.003 0.000 1.303 107 Q HN 0.372 nan 8.270 nan 0.000 0.444 108 H N -0.324 118.841 119.070 0.158 0.000 2.797 108 H HA 0.669 5.174 4.556 -0.085 0.000 0.362 108 H C -0.593 174.781 175.328 0.077 0.000 1.183 108 H CA -0.517 55.617 56.048 0.144 0.000 1.197 108 H CB 2.030 31.861 29.762 0.115 0.000 1.835 108 H HN 0.722 nan 8.280 nan 0.000 0.567 109 S N -0.746 115.067 115.700 0.190 0.000 2.638 109 S HA 0.315 4.727 4.470 -0.098 0.000 0.274 109 S C 0.162 174.800 174.600 0.063 0.000 1.157 109 S CA -1.138 57.116 58.200 0.091 0.000 0.826 109 S CB 2.087 65.308 63.200 0.034 0.000 1.139 109 S HN 0.633 nan 8.310 nan 0.000 0.474 110 K N 0.349 120.765 120.400 0.026 0.000 2.211 110 K HA -0.008 4.253 4.320 -0.098 0.000 0.203 110 K C 1.362 177.960 176.600 -0.004 0.000 1.050 110 K CA 1.662 57.959 56.287 0.016 0.000 0.945 110 K CB -0.311 32.198 32.500 0.015 0.000 0.732 110 K HN 0.856 nan 8.250 nan 0.000 0.451 111 T N -2.982 111.527 114.554 -0.076 0.000 3.044 111 T HA 0.194 4.485 4.350 -0.098 0.000 0.260 111 T C 0.597 175.218 174.700 -0.131 0.000 1.019 111 T CA -0.394 61.611 62.100 -0.160 0.000 0.921 111 T CB 0.957 69.533 68.868 -0.486 0.000 1.053 111 T HN 0.070 nan 8.240 nan 0.000 0.533 112 G N 0.176 108.948 108.800 -0.046 0.000 2.481 112 G HA2 0.756 4.658 3.960 -0.098 0.000 0.315 112 G HA3 0.756 4.658 3.960 -0.098 0.000 0.315 112 G C -1.244 173.712 174.900 0.094 0.000 1.231 112 G CA -0.615 44.501 45.100 0.027 0.000 0.968 112 G HN 0.580 nan 8.290 nan 0.000 0.482 113 A N 0.319 123.199 122.820 0.100 0.000 2.566 113 A HA 0.952 5.214 4.320 -0.098 0.000 0.292 113 A C -0.243 177.270 177.584 -0.120 0.000 1.112 113 A CA -0.124 51.988 52.037 0.125 0.000 0.707 113 A CB 1.772 20.976 19.000 0.340 0.000 1.302 113 A HN 2.060 nan 8.150 nan 0.000 0.409 114 S N 0.359 115.959 115.700 -0.167 0.000 2.564 114 S HA 0.714 5.125 4.470 -0.098 0.000 0.274 114 S C -1.310 173.171 174.600 -0.197 0.000 1.124 114 S CA -0.757 57.058 58.200 -0.641 0.000 0.869 114 S CB 1.789 64.072 63.200 -1.529 0.000 1.105 114 S HN 0.812 nan 8.310 nan 0.000 0.472 115 N N 0.745 119.290 118.700 -0.258 0.000 2.573 115 N HA 0.463 5.144 4.740 -0.098 0.000 0.262 115 N C -1.140 174.411 175.510 0.068 0.000 1.029 115 N CA -0.304 52.757 53.050 0.020 0.000 0.882 115 N CB 0.929 39.375 38.487 -0.067 0.000 1.204 115 N HN 0.666 nan 8.380 nan 0.000 0.519 116 R N 2.016 122.604 120.500 0.147 0.000 2.888 116 R HA 0.553 4.834 4.340 -0.098 0.000 0.266 116 R C -0.332 176.132 176.300 0.274 0.000 1.020 116 R CA -1.010 55.212 56.100 0.203 0.000 0.963 116 R CB 1.756 32.142 30.300 0.143 0.000 1.197 116 R HN 0.359 nan 8.270 nan 0.000 0.481 117 I N 2.595 123.357 120.570 0.320 0.000 2.342 117 I HA 0.263 4.374 4.170 -0.098 0.000 0.291 117 I C 0.202 176.363 176.117 0.074 0.000 1.010 117 I CA 0.107 61.574 61.300 0.278 0.000 1.308 117 I CB 1.081 39.391 38.000 0.516 0.000 1.400 117 I HN 0.498 nan 8.210 nan 0.000 0.488 118 M N 5.755 125.331 119.600 -0.040 0.000 2.456 118 M HA 0.303 4.724 4.480 -0.098 0.000 0.324 118 M C -0.597 175.583 176.300 -0.200 0.000 1.124 118 M CA -0.777 54.361 55.300 -0.269 0.000 0.959 118 M CB 2.392 34.715 32.600 -0.461 0.000 1.692 118 M HN 0.614 nan 8.290 nan 0.000 0.444 119 W N 2.150 123.229 121.300 -0.367 0.000 2.213 119 W HA 0.583 5.187 4.660 -0.094 0.000 0.356 119 W C -0.977 175.393 176.519 -0.247 0.000 1.273 119 W CA -0.278 56.886 57.345 -0.301 0.000 1.391 119 W CB 0.459 29.761 29.460 -0.263 0.000 1.187 119 W HN 0.433 nan 8.180 nan 0.000 0.649 120 Q N 0.466 120.258 119.800 -0.014 0.000 2.882 120 Q HA 0.102 4.384 4.340 -0.098 0.000 0.315 120 Q C -0.280 175.752 176.000 0.053 0.000 1.004 120 Q CA -0.982 54.764 55.803 -0.095 0.000 0.777 120 Q CB 1.023 29.713 28.738 -0.080 0.000 1.506 120 Q HN 0.668 nan 8.270 nan 0.000 0.489 121 E N 0.898 121.113 120.200 0.026 0.000 2.653 121 E HA -0.130 4.161 4.350 -0.098 0.000 0.264 121 E C -0.652 175.948 176.600 0.000 0.000 0.949 121 E CA 0.363 56.809 56.400 0.077 0.000 0.953 121 E CB 0.108 29.834 29.700 0.045 0.000 0.925 121 E HN 0.532 nan 8.360 nan 0.000 0.475 122 K N 1.271 121.706 120.400 0.058 0.000 2.975 122 K HA -0.236 4.026 4.320 -0.098 0.000 0.257 122 K C 0.792 177.133 176.600 -0.432 0.000 1.005 122 K CA 0.788 57.053 56.287 -0.038 0.000 0.738 122 K CB -1.848 30.653 32.500 0.000 0.000 1.236 122 K HN 1.049 nan 8.250 nan 0.000 0.483 123 G N -1.823 106.366 108.800 -1.019 0.000 2.136 123 G HA2 -0.253 3.648 3.960 -0.098 0.000 0.242 123 G HA3 -0.253 3.648 3.960 -0.098 0.000 0.242 123 G C 0.428 174.988 174.900 -0.567 0.000 0.989 123 G CA -0.037 44.212 45.100 -1.418 0.000 0.682 123 G HN 0.756 nan 8.290 nan 0.000 0.522 124 G N -1.515 107.109 108.800 -0.293 0.000 2.651 124 G HA2 0.633 4.534 3.960 -0.098 0.000 0.260 124 G HA3 0.633 4.534 3.960 -0.098 0.000 0.260 124 G C -0.228 174.646 174.900 -0.045 0.000 1.216 124 G CA 0.267 45.312 45.100 -0.093 0.000 0.913 124 G HN 1.090 nan 8.290 nan 0.000 0.535 125 V N 0.571 120.526 119.914 0.067 0.000 2.925 125 V HA 0.612 4.673 4.120 -0.098 0.000 0.311 125 V C -0.053 176.141 176.094 0.167 0.000 1.104 125 V CA -0.554 61.768 62.300 0.037 0.000 0.954 125 V CB 1.666 33.414 31.823 -0.124 0.000 1.022 125 V HN 0.854 nan 8.190 nan 0.000 0.427 126 I N -0.736 119.910 120.570 0.126 0.000 2.969 126 I HA 0.719 4.830 4.170 -0.098 0.000 0.307 126 I C -1.138 175.120 176.117 0.236 0.000 1.149 126 I CA -0.776 60.659 61.300 0.225 0.000 1.008 126 I CB 2.314 40.387 38.000 0.121 0.000 1.232 126 I HN 0.490 nan 8.210 nan 0.000 0.435 127 D N 2.633 123.211 120.400 0.296 0.000 2.308 127 D HA 0.251 4.832 4.640 -0.098 0.000 0.251 127 D C -1.678 174.809 176.300 0.312 0.000 1.127 127 D CA 0.427 54.594 54.000 0.280 0.000 0.876 127 D CB 0.796 41.714 40.800 0.197 0.000 1.176 127 D HN 0.520 nan 8.370 nan 0.000 0.446 128 Y N 4.563 124.953 120.300 0.149 0.000 2.326 128 Y HA 0.467 4.967 4.550 -0.084 0.000 0.331 128 Y C -1.066 174.947 175.900 0.189 0.000 0.962 128 Y CA -0.991 57.186 58.100 0.129 0.000 1.167 128 Y CB 0.605 39.100 38.460 0.059 0.000 1.148 128 Y HN 0.320 nan 8.280 nan 0.000 0.463 129 I N 6.754 127.295 120.570 -0.048 0.000 2.465 129 I HA 0.241 4.352 4.170 -0.098 0.000 0.291 129 I C -1.381 174.687 176.117 -0.082 0.000 1.014 129 I CA -1.040 60.289 61.300 0.048 0.000 1.093 129 I CB 1.598 39.692 38.000 0.158 0.000 1.267 129 I HN 0.500 nan 8.210 nan 0.000 0.431 130 Y N 7.472 127.682 120.300 -0.150 0.000 2.434 130 Y HA 0.348 4.846 4.550 -0.086 0.000 0.341 130 Y C -2.144 173.781 175.900 0.040 0.000 0.965 130 Y CA -2.443 55.610 58.100 -0.079 0.000 1.205 130 Y CB 0.933 39.300 38.460 -0.155 0.000 1.121 130 Y HN 0.302 nan 8.280 nan 0.000 0.507 131 P HA 0.285 nan 4.420 nan 0.000 0.278 131 P C -2.831 174.533 177.300 0.106 0.000 1.258 131 P CA -2.238 60.892 63.100 0.050 0.000 0.811 131 P CB 1.355 33.004 31.700 -0.085 0.000 1.063 132 P HA 0.129 nan 4.420 nan 0.000 0.274 132 P C -0.099 177.213 177.300 0.021 0.000 1.231 132 P CA 0.126 63.274 63.100 0.081 0.000 0.790 132 P CB 0.149 31.891 31.700 0.071 0.000 0.951 133 S N 1.445 117.164 115.700 0.032 0.000 2.558 133 S HA 0.004 4.416 4.470 -0.098 0.000 0.288 133 S C 0.414 175.008 174.600 -0.010 0.000 1.318 133 S CA 0.535 58.730 58.200 -0.009 0.000 1.056 133 S CB -0.694 62.521 63.200 0.026 0.000 0.853 133 S HN 0.741 nan 8.310 nan 0.000 0.505 134 D N 0.263 120.645 120.400 -0.030 0.000 2.737 134 D HA -0.170 4.412 4.640 -0.098 0.000 0.238 134 D C -1.121 175.172 176.300 -0.010 0.000 1.157 134 D CA 0.543 54.532 54.000 -0.019 0.000 0.694 134 D CB -1.039 39.758 40.800 -0.005 0.000 1.021 134 D HN 0.310 nan 8.370 nan 0.000 0.420 135 L N 0.471 121.679 121.223 -0.024 0.000 2.543 135 L HA 0.392 4.674 4.340 -0.098 0.000 0.265 135 L C -0.538 176.305 176.870 -0.045 0.000 0.945 135 L CA -0.804 54.024 54.840 -0.020 0.000 0.869 135 L CB 1.436 43.491 42.059 -0.005 0.000 1.294 135 L HN 0.126 nan 8.230 nan 0.000 0.405 136 K N 3.748 124.123 120.400 -0.042 0.000 2.489 136 K HA 0.196 4.458 4.320 -0.098 0.000 0.278 136 K C -0.972 175.580 176.600 -0.080 0.000 1.000 136 K CA 0.144 56.398 56.287 -0.055 0.000 1.012 136 K CB 0.480 32.953 32.500 -0.045 0.000 0.903 136 K HN 0.576 nan 8.250 nan 0.000 0.485 137 Q N 2.764 122.512 119.800 -0.086 0.000 2.397 137 Q HA 0.141 4.422 4.340 -0.098 0.000 0.275 137 Q C -0.147 175.802 176.000 -0.086 0.000 1.090 137 Q CA -0.512 55.227 55.803 -0.106 0.000 0.809 137 Q CB 1.982 30.648 28.738 -0.119 0.000 1.362 137 Q HN 0.772 nan 8.270 nan 0.000 0.431 138 K N 0.205 120.552 120.400 -0.089 0.000 2.355 138 K HA 0.326 4.588 4.320 -0.098 0.000 0.198 138 K C 0.385 176.951 176.600 -0.056 0.000 1.039 138 K CA -0.024 56.223 56.287 -0.066 0.000 1.075 138 K CB 0.518 32.981 32.500 -0.063 0.000 0.870 138 K HN 0.376 nan 8.250 nan 0.000 0.540 139 I N 4.905 125.434 120.570 -0.068 0.000 2.471 139 I HA 0.110 4.222 4.170 -0.098 0.000 0.286 139 I C -2.003 174.115 176.117 0.003 0.000 1.079 139 I CA -2.421 58.859 61.300 -0.032 0.000 1.398 139 I CB 0.643 38.606 38.000 -0.061 0.000 1.403 139 I HN 0.061 nan 8.210 nan 0.000 0.530 140 P HA 0.062 nan 4.420 nan 0.000 0.267 140 P C 0.726 178.024 177.300 -0.004 0.000 1.205 140 P CA 0.360 63.459 63.100 -0.001 0.000 0.765 140 P CB 0.943 32.644 31.700 0.000 0.000 0.828 141 G N 2.075 110.846 108.800 -0.047 0.000 2.205 141 G HA2 -0.274 3.627 3.960 -0.098 0.000 0.261 141 G HA3 -0.274 3.627 3.960 -0.098 0.000 0.261 141 G C -0.049 174.793 174.900 -0.097 0.000 0.980 141 G CA -0.022 45.024 45.100 -0.091 0.000 0.632 141 G HN 0.586 nan 8.290 nan 0.000 0.533 142 L N 2.687 123.888 121.223 -0.038 0.000 2.404 142 L HA 0.486 4.768 4.340 -0.098 0.000 0.277 142 L C -0.598 176.206 176.870 -0.110 0.000 1.184 142 L CA -0.483 54.332 54.840 -0.043 0.000 1.013 142 L CB -0.111 41.944 42.059 -0.007 0.000 1.318 142 L HN 0.175 nan 8.230 nan 0.000 0.435 143 D N 5.886 126.193 120.400 -0.155 0.000 2.619 143 D HA 0.381 4.962 4.640 -0.098 0.000 0.241 143 D C -2.546 173.584 176.300 -0.283 0.000 1.087 143 D CA -1.182 52.705 54.000 -0.188 0.000 0.851 143 D CB 2.310 43.007 40.800 -0.171 0.000 1.474 143 D HN 0.230 nan 8.370 nan 0.000 0.478 144 P HA 0.114 nan 4.420 nan 0.000 0.220 144 P C -0.834 175.897 177.300 -0.950 0.000 1.806 144 P CA -0.097 62.586 63.100 -0.694 0.000 0.976 144 P CB 0.240 31.694 31.700 -0.409 0.000 1.952 145 E N 0.211 120.023 120.200 -0.648 0.000 2.292 145 E HA 0.487 4.779 4.350 -0.098 0.000 0.272 145 E C 0.694 177.236 176.600 -0.097 0.000 0.881 145 E CA -0.806 55.408 56.400 -0.309 0.000 0.754 145 E CB 2.029 31.611 29.700 -0.197 0.000 1.201 145 E HN 0.242 nan 8.360 nan 0.000 0.425 146 G N 3.295 112.166 108.800 0.119 0.000 2.561 146 G HA2 -0.338 3.564 3.960 -0.098 0.000 0.289 146 G HA3 -0.338 3.564 3.960 -0.098 0.000 0.289 146 G C 0.147 175.206 174.900 0.264 0.000 1.169 146 G CA 0.943 46.144 45.100 0.168 0.000 0.980 146 G HN 1.017 nan 8.290 nan 0.000 0.550 147 H N -0.249 118.932 119.070 0.185 0.000 2.584 147 H HA 0.684 5.186 4.556 -0.089 0.000 0.299 147 H C 1.065 176.155 175.328 -0.397 0.000 1.548 147 H CA 0.217 56.344 56.048 0.132 0.000 1.544 147 H CB -0.107 29.903 29.762 0.412 0.000 1.732 147 H HN 1.090 nan 8.280 nan 0.000 0.813 148 G N -0.549 108.066 108.800 -0.308 0.000 2.580 148 G HA2 0.411 4.312 3.960 -0.098 0.000 0.278 148 G HA3 0.411 4.312 3.960 -0.098 0.000 0.278 148 G C -0.631 174.028 174.900 -0.401 0.000 1.212 148 G CA -0.720 43.740 45.100 -1.066 0.000 0.939 148 G HN 0.518 nan 8.290 nan 0.000 0.513 149 I N 1.011 121.332 120.570 -0.416 0.000 2.336 149 I HA 0.354 4.465 4.170 -0.098 0.000 0.292 149 I C 0.941 176.949 176.117 -0.182 0.000 0.991 149 I CA -0.616 60.531 61.300 -0.255 0.000 1.227 149 I CB 0.562 38.411 38.000 -0.251 0.000 1.366 149 I HN 0.469 nan 8.210 nan 0.000 0.466 150 G N 5.767 114.448 108.800 -0.197 0.000 2.377 150 G HA2 0.633 4.534 3.960 -0.098 0.000 0.299 150 G HA3 0.633 4.534 3.960 -0.098 0.000 0.299 150 G C -1.173 173.351 174.900 -0.627 0.000 1.150 150 G CA -0.157 44.860 45.100 -0.137 0.000 0.847 150 G HN 0.341 nan 8.290 nan 0.000 0.501 151 F N 0.061 119.914 119.950 -0.161 0.000 2.603 151 F HA 0.540 4.982 4.527 -0.143 0.000 0.317 151 F C -0.006 175.585 175.800 -0.349 0.000 1.066 151 F CA -0.805 56.957 58.000 -0.396 0.000 0.941 151 F CB 1.920 40.425 39.000 -0.824 0.000 1.291 151 F HN 0.438 nan 8.300 nan 0.000 0.472 152 F N -0.471 119.668 119.950 0.314 0.000 2.926 152 F HA -0.285 4.191 4.527 -0.085 0.000 0.288 152 F C 1.406 177.309 175.800 0.172 0.000 0.756 152 F CA -0.087 58.055 58.000 0.235 0.000 1.292 152 F CB -2.509 36.741 39.000 0.417 0.000 1.482 152 F HN 0.526 nan 8.300 nan 0.000 0.400 153 Q N 0.506 120.441 119.800 0.225 0.000 2.096 153 Q HA -0.213 4.068 4.340 -0.098 0.000 0.208 153 Q C 1.819 177.881 176.000 0.102 0.000 0.993 153 Q CA 2.373 58.255 55.803 0.132 0.000 0.862 153 Q CB -0.291 28.477 28.738 0.050 0.000 0.915 153 Q HN 0.475 nan 8.270 nan 0.000 0.416 154 D N -0.256 120.189 120.400 0.075 0.000 2.312 154 D HA -0.080 4.502 4.640 -0.098 0.000 0.211 154 D C 0.590 176.868 176.300 -0.036 0.000 0.964 154 D CA 0.720 54.733 54.000 0.021 0.000 0.877 154 D CB -0.020 40.788 40.800 0.014 0.000 0.924 154 D HN 0.309 nan 8.370 nan 0.000 0.515 155 D N -0.812 119.542 120.400 -0.077 0.000 2.366 155 D HA 0.004 4.585 4.640 -0.098 0.000 0.205 155 D C 0.326 176.239 176.300 -0.646 0.000 1.022 155 D CA 0.226 53.999 54.000 -0.377 0.000 0.868 155 D CB 0.290 40.771 40.800 -0.532 0.000 0.953 155 D HN 0.226 nan 8.370 nan 0.000 0.514 156 F N 1.198 121.176 119.950 0.046 0.000 2.818 156 F HA 0.205 4.671 4.527 -0.102 0.000 0.369 156 F C 0.474 176.263 175.800 -0.017 0.000 1.327 156 F CA -0.793 57.215 58.000 0.012 0.000 1.211 156 F CB 0.425 39.448 39.000 0.038 0.000 1.036 156 F HN -0.507 nan 8.300 nan 0.000 0.510 157 K N 1.749 122.190 120.400 0.069 0.000 2.451 157 K HA 0.015 4.276 4.320 -0.098 0.000 0.280 157 K C 0.639 177.236 176.600 -0.006 0.000 1.020 157 K CA 0.267 56.568 56.287 0.023 0.000 1.008 157 K CB 0.118 32.619 32.500 0.000 0.000 0.917 157 K HN 0.372 nan 8.250 nan 0.000 0.478 158 N N 0.616 119.280 118.700 -0.061 0.000 2.708 158 N HA -0.261 4.421 4.740 -0.098 0.000 0.249 158 N C 0.661 176.109 175.510 -0.105 0.000 1.097 158 N CA 1.009 53.989 53.050 -0.117 0.000 0.710 158 N CB -1.204 37.241 38.487 -0.069 0.000 1.032 158 N HN 0.730 nan 8.380 nan 0.000 0.551 159 A N -0.017 122.770 122.820 -0.056 0.000 1.968 159 A HA 0.063 4.324 4.320 -0.098 0.000 0.217 159 A C 1.223 178.767 177.584 -0.067 0.000 1.169 159 A CA 0.511 52.552 52.037 0.006 0.000 0.638 159 A CB 0.112 19.198 19.000 0.144 0.000 0.812 159 A HN 0.337 nan 8.150 nan 0.000 0.446 160 L N 1.992 123.108 121.223 -0.178 0.000 2.342 160 L HA 0.159 4.441 4.340 -0.098 0.000 0.285 160 L C -0.201 176.513 176.870 -0.261 0.000 1.095 160 L CA -0.430 54.295 54.840 -0.191 0.000 0.843 160 L CB 0.472 42.346 42.059 -0.309 0.000 1.201 160 L HN 0.179 nan 8.230 nan 0.000 0.445 161 K N 2.629 122.936 120.400 -0.155 0.000 2.090 161 K HA 0.396 4.657 4.320 -0.098 0.000 0.249 161 K C -0.632 175.855 176.600 -0.189 0.000 0.995 161 K CA -0.719 55.459 56.287 -0.182 0.000 0.914 161 K CB 1.092 33.545 32.500 -0.078 0.000 1.057 161 K HN 0.108 nan 8.250 nan 0.000 0.462 162 Y N 0.681 120.968 120.300 -0.022 0.000 2.307 162 Y HA 0.036 4.528 4.550 -0.097 0.000 0.324 162 Y C 0.558 176.292 175.900 -0.277 0.000 1.238 162 Y CA 0.063 58.105 58.100 -0.095 0.000 1.280 162 Y CB 0.538 38.990 38.460 -0.013 0.000 1.248 162 Y HN 0.667 nan 8.280 nan 0.000 0.508 163 D N -0.490 119.699 120.400 -0.352 0.000 2.911 163 D HA -0.138 4.444 4.640 -0.098 0.000 0.227 163 D C -0.859 175.005 176.300 -0.727 0.000 1.164 163 D CA 1.139 54.767 54.000 -0.620 0.000 0.782 163 D CB -1.534 39.217 40.800 -0.081 0.000 1.094 163 D HN 0.307 nan 8.370 nan 0.000 0.425 164 V N -5.407 113.959 119.914 -0.914 0.000 3.159 164 V HA 0.716 4.777 4.120 -0.098 0.000 0.308 164 V C -0.794 175.033 176.094 -0.445 0.000 1.190 164 V CA -1.448 60.593 62.300 -0.432 0.000 1.037 164 V CB 1.711 33.467 31.823 -0.112 0.000 1.060 164 V HN 0.017 nan 8.190 nan 0.000 0.437 165 W N 2.107 123.477 121.300 0.116 0.000 2.481 165 W HA 0.470 5.071 4.660 -0.099 0.000 0.320 165 W C 0.577 177.128 176.519 0.053 0.000 1.209 165 W CA -0.084 57.343 57.345 0.137 0.000 1.400 165 W CB 0.349 29.905 29.460 0.159 0.000 1.361 165 W HN 0.537 nan 8.180 nan 0.000 0.456 166 N N 4.252 123.068 118.700 0.193 0.000 2.497 166 N HA 0.200 4.881 4.740 -0.098 0.000 0.271 166 N C -0.150 175.459 175.510 0.166 0.000 1.142 166 N CA -0.155 52.981 53.050 0.143 0.000 0.965 166 N CB 0.849 39.407 38.487 0.119 0.000 1.077 166 N HN 0.290 nan 8.380 nan 0.000 0.462 167 R N 2.314 122.869 120.500 0.092 0.000 2.255 167 R HA 0.532 4.814 4.340 -0.098 0.000 0.326 167 R C -0.187 176.072 176.300 -0.068 0.000 0.986 167 R CA -0.359 55.758 56.100 0.027 0.000 0.847 167 R CB 1.083 31.397 30.300 0.023 0.000 1.111 167 R HN 0.456 nan 8.270 nan 0.000 0.452 168 I N 2.075 122.519 120.570 -0.209 0.000 2.569 168 I HA 0.335 4.447 4.170 -0.098 0.000 0.296 168 I C -0.187 175.620 176.117 -0.517 0.000 1.028 168 I CA -0.674 60.400 61.300 -0.378 0.000 1.082 168 I CB 2.187 39.898 38.000 -0.481 0.000 1.264 168 I HN 0.514 nan 8.210 nan 0.000 0.429 169 E N 5.817 125.814 120.200 -0.338 0.000 2.383 169 E HA 0.617 4.908 4.350 -0.098 0.000 0.275 169 E C -1.258 175.273 176.600 -0.114 0.000 0.918 169 E CA -0.815 55.451 56.400 -0.224 0.000 0.764 169 E CB 3.609 33.299 29.700 -0.017 0.000 1.252 169 E HN 0.430 nan 8.360 nan 0.000 0.449 170 I N 0.934 121.483 120.570 -0.035 0.000 2.512 170 I HA 0.525 4.637 4.170 -0.098 0.000 0.287 170 I C -0.858 175.192 176.117 -0.112 0.000 1.069 170 I CA -0.346 60.966 61.300 0.021 0.000 1.056 170 I CB 1.403 39.539 38.000 0.227 0.000 1.229 170 I HN 0.635 nan 8.210 nan 0.000 0.429 171 G N 4.252 112.730 108.800 -0.538 0.000 2.416 171 G HA2 0.675 4.576 3.960 -0.098 0.000 0.329 171 G HA3 0.675 4.576 3.960 -0.098 0.000 0.329 171 G C -1.138 173.710 174.900 -0.087 0.000 1.173 171 G CA -0.342 44.361 45.100 -0.661 0.000 0.929 171 G HN 0.486 nan 8.290 nan 0.000 0.475 172 T N 0.958 115.569 114.554 0.096 0.000 2.879 172 T HA 0.506 4.797 4.350 -0.098 0.000 0.290 172 T C -0.522 174.038 174.700 -0.233 0.000 0.993 172 T CA -0.644 61.419 62.100 -0.061 0.000 0.975 172 T CB 1.766 70.467 68.868 -0.278 0.000 0.981 172 T HN 0.580 nan 8.240 nan 0.000 0.439 173 K N 3.975 124.221 120.400 -0.256 0.000 2.507 173 K HA 0.471 4.733 4.320 -0.098 0.000 0.252 173 K C -0.148 176.418 176.600 -0.058 0.000 0.943 173 K CA -0.886 55.158 56.287 -0.405 0.000 0.808 173 K CB 0.884 32.897 32.500 -0.811 0.000 1.142 173 K HN 0.370 nan 8.250 nan 0.000 0.426 174 M N 3.491 123.057 119.600 -0.056 0.000 2.252 174 M HA -0.019 4.403 4.480 -0.098 0.000 0.329 174 M C 0.559 176.917 176.300 0.097 0.000 1.101 174 M CA 0.274 55.639 55.300 0.108 0.000 1.117 174 M CB -0.164 32.486 32.600 0.083 0.000 1.563 174 M HN 0.720 nan 8.290 nan 0.000 0.445 175 N N 1.405 120.157 118.700 0.087 0.000 2.371 175 N HA 0.099 4.781 4.740 -0.098 0.000 0.243 175 N C -0.169 175.208 175.510 -0.222 0.000 1.287 175 N CA -0.119 52.855 53.050 -0.127 0.000 0.911 175 N CB 0.166 38.488 38.487 -0.274 0.000 1.142 175 N HN 0.666 nan 8.380 nan 0.000 0.451 176 T N -2.616 111.800 114.554 -0.230 0.000 2.862 176 T HA 0.602 4.893 4.350 -0.098 0.000 0.276 176 T C -0.378 174.081 174.700 -0.402 0.000 0.974 176 T CA -0.572 61.437 62.100 -0.152 0.000 0.966 176 T CB 0.324 69.171 68.868 -0.035 0.000 1.072 176 T HN 0.426 nan 8.240 nan 0.000 0.538 177 F N -0.360 119.601 119.950 0.018 0.000 2.576 177 F HA 0.592 5.064 4.527 -0.092 0.000 0.313 177 F C 0.297 176.104 175.800 0.012 0.000 1.078 177 F CA -1.177 56.833 58.000 0.016 0.000 0.921 177 F CB 2.370 41.382 39.000 0.020 0.000 1.232 177 F HN 0.244 nan 8.300 nan 0.000 0.459 178 K N 2.184 122.692 120.400 0.179 0.000 2.559 178 K HA 0.206 4.468 4.320 -0.098 0.000 0.249 178 K C -0.523 176.139 176.600 0.104 0.000 0.958 178 K CA -0.585 55.765 56.287 0.106 0.000 0.901 178 K CB 1.303 33.836 32.500 0.055 0.000 1.124 178 K HN 0.693 nan 8.250 nan 0.000 0.437 179 N N 2.030 120.782 118.700 0.086 0.000 2.714 179 N HA -0.250 4.431 4.740 -0.098 0.000 0.252 179 N C 0.617 176.173 175.510 0.077 0.000 1.014 179 N CA 1.666 54.754 53.050 0.063 0.000 0.735 179 N CB -1.103 37.411 38.487 0.044 0.000 0.924 179 N HN 1.007 nan 8.380 nan 0.000 0.540 180 G N -1.503 107.361 108.800 0.106 0.000 2.184 180 G HA2 -0.301 3.600 3.960 -0.098 0.000 0.264 180 G HA3 -0.301 3.600 3.960 -0.098 0.000 0.264 180 G C 0.093 175.136 174.900 0.239 0.000 0.975 180 G CA 0.472 45.630 45.100 0.096 0.000 0.642 180 G HN 0.470 nan 8.290 nan 0.000 0.536 181 I N 2.738 123.446 120.570 0.231 0.000 2.325 181 I HA 0.347 4.458 4.170 -0.098 0.000 0.291 181 I C -1.766 174.457 176.117 0.177 0.000 1.019 181 I CA -3.714 57.699 61.300 0.187 0.000 1.302 181 I CB 0.623 38.674 38.000 0.086 0.000 1.401 181 I HN -0.095 nan 8.210 nan 0.000 0.485 182 P HA 0.118 nan 4.420 nan 0.000 0.271 182 P C -0.248 176.919 177.300 -0.221 0.000 1.218 182 P CA -0.299 62.608 63.100 -0.322 0.000 0.780 182 P CB 0.849 32.399 31.700 -0.249 0.000 0.901 183 Q N 1.442 121.070 119.800 -0.287 0.000 2.189 183 Q HA 0.241 4.522 4.340 -0.098 0.000 0.221 183 Q C 0.594 176.509 176.000 -0.141 0.000 0.848 183 Q CA -0.559 55.148 55.803 -0.159 0.000 1.007 183 Q CB -0.277 28.382 28.738 -0.131 0.000 1.116 183 Q HN 0.469 nan 8.270 nan 0.000 0.481 184 L N 2.421 123.545 121.223 -0.164 0.000 3.742 184 L HA -0.256 4.026 4.340 -0.098 0.000 0.431 184 L C -0.380 176.414 176.870 -0.127 0.000 1.220 184 L CA 1.089 55.842 54.840 -0.146 0.000 0.863 184 L CB -1.037 40.955 42.059 -0.112 0.000 1.751 184 L HN 0.301 nan 8.230 nan 0.000 0.922 185 D N -2.188 118.134 120.400 -0.130 0.000 2.636 185 D HA 0.251 4.833 4.640 -0.098 0.000 0.270 185 D C 0.809 177.075 176.300 -0.058 0.000 1.430 185 D CA 0.478 54.427 54.000 -0.084 0.000 0.796 185 D CB 0.131 40.891 40.800 -0.065 0.000 1.117 185 D HN 0.214 nan 8.370 nan 0.000 0.480 186 G N -0.107 108.646 108.800 -0.079 0.000 2.599 186 G HA2 0.514 4.415 3.960 -0.098 0.000 0.264 186 G HA3 0.514 4.415 3.960 -0.098 0.000 0.264 186 G C -0.331 174.604 174.900 0.059 0.000 1.200 186 G CA -0.409 44.718 45.100 0.046 0.000 0.896 186 G HN 0.127 nan 8.290 nan 0.000 0.536 187 E N -1.153 119.195 120.200 0.246 0.000 2.408 187 E HA 0.547 4.838 4.350 -0.098 0.000 0.275 187 E C -1.080 175.796 176.600 0.461 0.000 0.935 187 E CA -0.780 55.780 56.400 0.266 0.000 0.775 187 E CB 2.340 32.219 29.700 0.297 0.000 1.277 187 E HN 0.448 nan 8.360 nan 0.000 0.455 188 S N 0.801 116.741 115.700 0.400 0.000 2.570 188 S HA 0.711 5.123 4.470 -0.098 0.000 0.286 188 S C -1.840 173.042 174.600 0.469 0.000 1.099 188 S CA -0.575 57.886 58.200 0.434 0.000 0.913 188 S CB 0.799 64.252 63.200 0.421 0.000 1.085 188 S HN 0.526 nan 8.310 nan 0.000 0.480 189 Y N 0.029 120.538 120.300 0.349 0.000 2.588 189 Y HA 0.856 5.347 4.550 -0.099 0.000 0.343 189 Y C -1.497 174.539 175.900 0.227 0.000 1.065 189 Y CA -1.237 57.009 58.100 0.244 0.000 1.038 189 Y CB 0.784 39.280 38.460 0.060 0.000 1.297 189 Y HN 0.386 nan 8.280 nan 0.000 0.467 190 V N 3.959 124.123 119.914 0.417 0.000 2.656 190 V HA 0.534 4.596 4.120 -0.098 0.000 0.307 190 V C -0.524 175.655 176.094 0.142 0.000 1.051 190 V CA -0.862 61.579 62.300 0.235 0.000 0.893 190 V CB 1.861 33.817 31.823 0.222 0.000 0.999 190 V HN 0.750 nan 8.190 nan 0.000 0.426 191 I N 4.363 124.958 120.570 0.041 0.000 2.465 191 I HA 0.620 4.731 4.170 -0.098 0.000 0.291 191 I C -0.994 175.031 176.117 -0.152 0.000 1.014 191 I CA -0.890 60.409 61.300 -0.001 0.000 1.093 191 I CB 2.137 40.157 38.000 0.033 0.000 1.267 191 I HN 0.241 nan 8.210 nan 0.000 0.431 192 V N 5.459 125.301 119.914 -0.121 0.000 2.482 192 V HA 0.325 4.387 4.120 -0.098 0.000 0.295 192 V C 0.012 176.123 176.094 0.028 0.000 1.026 192 V CA -0.825 61.399 62.300 -0.126 0.000 0.856 192 V CB 1.435 33.093 31.823 -0.276 0.000 1.001 192 V HN 0.861 nan 8.190 nan 0.000 0.424 193 N N 4.020 122.727 118.700 0.012 0.000 2.714 193 N HA -0.236 4.446 4.740 -0.098 0.000 0.252 193 N C 1.255 176.788 175.510 0.038 0.000 1.014 193 N CA 1.614 54.684 53.050 0.034 0.000 0.735 193 N CB -0.894 37.619 38.487 0.043 0.000 0.924 193 N HN 1.581 nan 8.380 nan 0.000 0.540 194 G N -1.081 107.734 108.800 0.026 0.000 2.225 194 G HA2 -0.368 3.533 3.960 -0.098 0.000 0.254 194 G HA3 -0.368 3.533 3.960 -0.098 0.000 0.254 194 G C 0.034 174.949 174.900 0.025 0.000 0.988 194 G CA 0.722 45.831 45.100 0.015 0.000 0.625 194 G HN 0.646 nan 8.290 nan 0.000 0.527 195 K N 0.932 121.381 120.400 0.081 0.000 2.227 195 K HA 0.530 4.792 4.320 -0.098 0.000 0.280 195 K C -0.089 176.611 176.600 0.166 0.000 1.041 195 K CA -0.587 55.761 56.287 0.103 0.000 0.905 195 K CB 0.509 33.090 32.500 0.136 0.000 1.068 195 K HN 0.174 nan 8.250 nan 0.000 0.470 196 K N 3.501 123.923 120.400 0.037 0.000 2.206 196 K HA 0.196 4.457 4.320 -0.098 0.000 0.264 196 K C -0.996 175.554 176.600 -0.083 0.000 0.967 196 K CA -0.611 55.675 56.287 -0.001 0.000 0.844 196 K CB 1.147 33.563 32.500 -0.139 0.000 1.099 196 K HN 0.532 nan 8.250 nan 0.000 0.441 197 E N 2.458 122.581 120.200 -0.128 0.000 2.266 197 E HA 0.349 4.641 4.350 -0.098 0.000 0.268 197 E C -1.219 175.187 176.600 -0.323 0.000 0.879 197 E CA -0.821 55.314 56.400 -0.441 0.000 0.762 197 E CB 2.344 31.398 29.700 -1.078 0.000 1.199 197 E HN 0.293 nan 8.360 nan 0.000 0.422 198 V N 2.640 122.495 119.914 -0.099 0.000 2.680 198 V HA 0.434 4.495 4.120 -0.098 0.000 0.309 198 V C -0.678 175.613 176.094 0.327 0.000 1.052 198 V CA -0.957 61.456 62.300 0.188 0.000 0.908 198 V CB 2.033 33.931 31.823 0.125 0.000 1.001 198 V HN 0.465 nan 8.190 nan 0.000 0.431 199 L N 4.938 126.385 121.223 0.374 0.000 2.349 199 L HA 0.639 4.921 4.340 -0.098 0.000 0.278 199 L C -0.340 176.572 176.870 0.069 0.000 0.996 199 L CA 0.080 55.014 54.840 0.158 0.000 0.825 199 L CB 1.188 43.192 42.059 -0.092 0.000 1.243 199 L HN 0.616 nan 8.230 nan 0.000 0.412 200 K N 4.193 124.603 120.400 0.017 0.000 2.238 200 K HA 0.713 4.975 4.320 -0.098 0.000 0.239 200 K C -0.439 176.112 176.600 -0.082 0.000 0.987 200 K CA -0.931 55.355 56.287 -0.003 0.000 0.857 200 K CB 1.778 34.295 32.500 0.028 0.000 1.154 200 K HN 0.523 nan 8.250 nan 0.000 0.439 201 R N -0.180 120.264 120.500 -0.093 0.000 3.647 201 R HA -0.102 4.179 4.340 -0.098 0.000 0.364 201 R C -0.713 175.466 176.300 -0.203 0.000 1.114 201 R CA 0.135 56.163 56.100 -0.121 0.000 0.896 201 R CB -2.253 27.988 30.300 -0.098 0.000 1.558 201 R HN 0.514 nan 8.270 nan 0.000 0.497 202 I N 0.694 121.093 120.570 -0.285 0.000 2.396 202 I HA 0.148 4.259 4.170 -0.098 0.000 0.292 202 I C 0.555 176.412 176.117 -0.434 0.000 0.999 202 I CA -0.289 60.720 61.300 -0.485 0.000 1.310 202 I CB 1.317 38.794 38.000 -0.871 0.000 1.404 202 I HN 0.117 nan 8.210 nan 0.000 0.496 203 N N 4.742 123.212 118.700 -0.383 0.000 2.469 203 N HA 0.123 4.805 4.740 -0.098 0.000 0.239 203 N C 0.030 175.398 175.510 -0.237 0.000 1.053 203 N CA -0.253 52.642 53.050 -0.259 0.000 0.937 203 N CB 0.725 39.111 38.487 -0.169 0.000 1.163 203 N HN 0.622 nan 8.380 nan 0.000 0.509 204 W N 1.641 122.900 121.300 -0.068 0.000 2.737 204 W HA 0.018 4.660 4.660 -0.029 0.000 0.262 204 W C 1.005 177.539 176.519 0.024 0.000 1.282 204 W CA -0.161 57.169 57.345 -0.025 0.000 1.386 204 W CB 0.459 29.906 29.460 -0.021 0.000 1.099 204 W HN 0.375 nan 8.180 nan 0.000 0.621 205 S N -0.818 115.053 115.700 0.285 0.000 2.625 205 S HA 0.330 4.741 4.470 -0.098 0.000 0.271 205 S C 0.335 175.117 174.600 0.304 0.000 1.161 205 S CA -0.991 57.373 58.200 0.273 0.000 0.820 205 S CB 1.468 64.853 63.200 0.308 0.000 1.137 205 S HN 0.228 nan 8.310 nan 0.000 0.470 206 R N 0.242 120.897 120.500 0.258 0.000 2.300 206 R HA 0.342 4.624 4.340 -0.098 0.000 0.199 206 R C 0.102 176.580 176.300 0.297 0.000 0.920 206 R CA 0.469 56.715 56.100 0.244 0.000 1.046 206 R CB -0.153 30.221 30.300 0.122 0.000 0.984 206 R HN 0.879 nan 8.270 nan 0.000 0.493 207 S N -1.016 114.813 115.700 0.216 0.000 2.543 207 S HA 0.305 4.717 4.470 -0.098 0.000 0.274 207 S C -2.734 171.428 174.600 -0.729 0.000 1.149 207 S CA -1.273 56.773 58.200 -0.257 0.000 0.866 207 S CB 2.412 65.547 63.200 -0.107 0.000 1.111 207 S HN -0.200 nan 8.310 nan 0.000 0.457 208 P HA -0.028 nan 4.420 nan 0.000 0.228 208 P C 0.698 177.774 177.300 -0.374 0.000 1.151 208 P CA 1.149 63.579 63.100 -1.116 0.000 0.770 208 P CB -0.199 31.033 31.700 -0.780 0.000 0.786 209 D N -0.988 119.269 120.400 -0.239 0.000 2.349 209 D HA -0.035 4.547 4.640 -0.098 0.000 0.215 209 D C 0.397 176.689 176.300 -0.014 0.000 1.016 209 D CA 0.189 54.136 54.000 -0.089 0.000 0.870 209 D CB -0.315 40.450 40.800 -0.058 0.000 0.917 209 D HN 0.213 nan 8.370 nan 0.000 0.524 210 L N 1.379 122.602 121.223 -0.000 0.000 2.272 210 L HA 0.400 4.682 4.340 -0.098 0.000 0.284 210 L C -0.012 176.928 176.870 0.118 0.000 1.045 210 L CA -0.370 54.521 54.840 0.084 0.000 0.842 210 L CB 0.936 43.058 42.059 0.105 0.000 1.224 210 L HN -0.149 nan 8.230 nan 0.000 0.430 211 L N 2.400 123.679 121.223 0.094 0.000 2.171 211 L HA 0.569 4.850 4.340 -0.098 0.000 0.253 211 L C -0.033 176.867 176.870 0.050 0.000 1.054 211 L CA -1.191 53.699 54.840 0.084 0.000 0.927 211 L CB 1.622 43.721 42.059 0.065 0.000 1.513 211 L HN 0.256 nan 8.230 nan 0.000 0.471 212 I N 0.454 121.033 120.570 0.015 0.000 2.668 212 I HA -0.062 4.049 4.170 -0.098 0.000 0.285 212 I C 0.603 176.751 176.117 0.052 0.000 1.168 212 I CA 0.579 61.882 61.300 0.004 0.000 1.424 212 I CB 0.956 38.946 38.000 -0.018 0.000 1.377 212 I HN 0.588 nan 8.210 nan 0.000 0.560 213 S N 5.766 121.512 115.700 0.076 0.000 2.620 213 S HA 0.218 4.629 4.470 -0.098 0.000 0.234 213 S C 0.366 175.017 174.600 0.084 0.000 1.064 213 S CA -0.049 58.199 58.200 0.081 0.000 0.920 213 S CB 0.371 63.626 63.200 0.091 0.000 0.826 213 S HN 0.741 nan 8.310 nan 0.000 0.557 214 R N -0.314 120.248 120.500 0.104 0.000 2.752 214 R HA 0.539 4.820 4.340 -0.098 0.000 0.271 214 R C -1.968 174.385 176.300 0.088 0.000 1.026 214 R CA -0.771 55.374 56.100 0.075 0.000 0.901 214 R CB 0.703 31.002 30.300 -0.001 0.000 1.243 214 R HN 0.156 nan 8.270 nan 0.000 0.463 215 F N 1.773 121.591 119.950 -0.221 0.000 2.411 215 F HA 0.384 4.852 4.527 -0.099 0.000 0.352 215 F C -0.807 174.818 175.800 -0.291 0.000 1.123 215 F CA -0.831 56.919 58.000 -0.416 0.000 1.044 215 F CB 1.477 39.843 39.000 -1.056 0.000 1.135 215 F HN 0.531 nan 8.300 nan 0.000 0.461 216 D N 7.124 127.077 120.400 -0.743 0.000 2.381 216 D HA 0.067 4.649 4.640 -0.098 0.000 0.235 216 D C -1.341 174.365 176.300 -0.990 0.000 1.068 216 D CA -0.208 53.324 54.000 -0.780 0.000 0.832 216 D CB 0.966 41.278 40.800 -0.813 0.000 1.101 216 D HN 0.694 nan 8.370 nan 0.000 0.515 217 W N 5.027 125.543 121.300 -1.306 0.000 2.433 217 W HA 0.358 4.961 4.660 -0.096 0.000 0.315 217 W C -0.978 175.064 176.519 -0.795 0.000 1.087 217 W CA -0.604 55.987 57.345 -1.256 0.000 1.205 217 W CB 1.176 29.527 29.460 -1.849 0.000 1.288 217 W HN 0.336 nan 8.180 nan 0.000 0.504 218 N N 4.226 122.214 118.700 -1.187 0.000 2.875 218 N HA 0.039 4.720 4.740 -0.098 0.000 0.253 218 N C -1.761 173.410 175.510 -0.564 0.000 1.296 218 N CA -0.040 52.640 53.050 -0.615 0.000 0.816 218 N CB 1.323 39.676 38.487 -0.225 0.000 1.504 218 N HN 0.272 nan 8.380 nan 0.000 0.582 219 T N 3.108 117.302 114.554 -0.599 0.000 2.795 219 T HA 0.817 5.109 4.350 -0.098 0.000 0.282 219 T C -0.882 174.049 174.700 0.386 0.000 0.980 219 T CA -0.155 61.782 62.100 -0.271 0.000 1.012 219 T CB 0.007 68.696 68.868 -0.299 0.000 0.936 219 T HN 0.337 nan 8.240 nan 0.000 0.457 220 F N 1.926 122.084 119.950 0.347 0.000 2.799 220 F HA 0.595 5.063 4.527 -0.099 0.000 0.316 220 F C -1.814 174.179 175.800 0.321 0.000 1.155 220 F CA -1.962 56.325 58.000 0.479 0.000 0.916 220 F CB 0.448 39.589 39.000 0.235 0.000 1.294 220 F HN 0.430 nan 8.300 nan 0.000 0.447 221 F N 1.943 122.169 119.950 0.460 0.000 2.429 221 F HA 0.526 4.996 4.527 -0.096 0.000 0.348 221 F C 1.299 177.164 175.800 0.109 0.000 1.109 221 F CA 1.481 59.581 58.000 0.166 0.000 1.232 221 F CB 0.966 40.107 39.000 0.235 0.000 1.157 221 F HN 1.084 nan 8.300 nan 0.000 0.564 222 G N 1.991 110.743 108.800 -0.081 0.000 2.539 222 G HA2 -0.104 3.798 3.960 -0.098 0.000 0.256 222 G HA3 -0.104 3.798 3.960 -0.098 0.000 0.256 222 G C 0.297 175.203 174.900 0.010 0.000 1.233 222 G CA -0.628 44.451 45.100 -0.034 0.000 0.936 222 G HN 1.142 nan 8.290 nan 0.000 0.571 223 G N -0.021 108.896 108.800 0.195 0.000 2.634 223 G HA2 0.564 4.466 3.960 -0.098 0.000 0.255 223 G HA3 0.564 4.466 3.960 -0.098 0.000 0.255 223 G C -0.371 174.558 174.900 0.048 0.000 1.205 223 G CA 0.405 45.609 45.100 0.173 0.000 0.884 223 G HN 0.816 nan 8.290 nan 0.000 0.549 224 P HA 0.161 nan 4.420 nan 0.000 0.261 224 P C 0.027 177.363 177.300 0.059 0.000 1.268 224 P CA -0.155 62.976 63.100 0.051 0.000 0.833 224 P CB 0.416 32.123 31.700 0.012 0.000 1.231 225 L N 3.508 124.768 121.223 0.062 0.000 2.264 225 L HA 0.482 4.763 4.340 -0.098 0.000 0.289 225 L C -2.438 174.525 176.870 0.154 0.000 1.044 225 L CA -2.510 52.380 54.840 0.083 0.000 0.807 225 L CB 1.020 43.122 42.059 0.072 0.000 1.192 225 L HN -0.161 nan 8.230 nan 0.000 0.425 226 P HA 0.133 nan 4.420 nan 0.000 0.293 226 P C -0.794 176.467 177.300 -0.065 0.000 1.304 226 P CA -0.659 62.514 63.100 0.121 0.000 0.767 226 P CB 0.831 32.568 31.700 0.061 0.000 1.247 227 S N 0.883 116.336 115.700 -0.411 0.000 2.525 227 S HA 0.097 4.509 4.470 -0.098 0.000 0.285 227 S C -1.248 173.082 174.600 -0.449 0.000 1.283 227 S CA -1.145 56.450 58.200 -1.010 0.000 1.072 227 S CB -0.419 62.156 63.200 -1.042 0.000 0.867 227 S HN 0.277 nan 8.310 nan 0.000 0.492 228 P HA 0.021 nan 4.420 nan 0.000 0.233 228 P C -0.285 176.907 177.300 -0.179 0.000 1.167 228 P CA 0.789 63.775 63.100 -0.191 0.000 0.770 228 P CB -0.167 31.458 31.700 -0.126 0.000 0.837 229 K N -2.282 117.974 120.400 -0.241 0.000 2.615 229 K HA 0.333 4.595 4.320 -0.098 0.000 0.291 229 K C -0.976 175.524 176.600 -0.166 0.000 1.017 229 K CA -0.978 55.207 56.287 -0.170 0.000 0.882 229 K CB 0.352 32.763 32.500 -0.149 0.000 1.522 229 K HN -0.390 nan 8.250 nan 0.000 0.412 230 N N 2.514 121.160 118.700 -0.091 0.000 2.452 230 N HA 0.068 4.750 4.740 -0.098 0.000 0.266 230 N C -0.857 174.630 175.510 -0.039 0.000 1.175 230 N CA 0.163 53.188 53.050 -0.042 0.000 0.945 230 N CB 0.766 39.245 38.487 -0.014 0.000 1.063 230 N HN 0.619 nan 8.380 nan 0.000 0.472 231 Q N -0.836 118.975 119.800 0.018 0.000 2.630 231 Q HA 0.694 4.976 4.340 -0.098 0.000 0.295 231 Q C -1.273 174.885 176.000 0.263 0.000 0.944 231 Q CA -1.114 54.726 55.803 0.062 0.000 0.766 231 Q CB 1.423 30.075 28.738 -0.144 0.000 1.471 231 Q HN 0.223 nan 8.270 nan 0.000 0.416 232 V N -3.186 116.900 119.914 0.287 0.000 2.962 232 V HA 1.024 5.086 4.120 -0.098 0.000 0.313 232 V C -1.086 175.087 176.094 0.132 0.000 1.099 232 V CA -0.247 62.159 62.300 0.175 0.000 0.971 232 V CB 1.360 33.070 31.823 -0.189 0.000 1.028 232 V HN 1.153 nan 8.190 nan 0.000 0.430 233 A N 2.194 124.979 122.820 -0.059 0.000 2.479 233 A HA 0.962 5.224 4.320 -0.098 0.000 0.296 233 A C -1.779 175.390 177.584 -0.690 0.000 1.121 233 A CA -0.757 50.986 52.037 -0.491 0.000 0.743 233 A CB 1.789 20.373 19.000 -0.693 0.000 1.323 233 A HN 1.035 nan 8.150 nan 0.000 0.415 234 Y N -0.560 119.460 120.300 -0.467 0.000 2.393 234 Y HA 0.656 5.148 4.550 -0.098 0.000 0.341 234 Y C -0.802 175.001 175.900 -0.163 0.000 0.988 234 Y CA -0.387 57.588 58.100 -0.208 0.000 1.078 234 Y CB 1.771 40.093 38.460 -0.230 0.000 1.203 234 Y HN 0.522 nan 8.280 nan 0.000 0.453 235 F N 0.902 121.082 119.950 0.384 0.000 2.508 235 F HA 0.714 5.183 4.527 -0.098 0.000 0.325 235 F C 0.333 176.291 175.800 0.264 0.000 1.090 235 F CA -0.582 57.611 58.000 0.322 0.000 0.945 235 F CB 2.421 41.611 39.000 0.316 0.000 1.156 235 F HN 0.388 nan 8.300 nan 0.000 0.463 236 T N 1.122 115.808 114.554 0.221 0.000 2.792 236 T HA 0.327 4.618 4.350 -0.098 0.000 0.303 236 T C -0.905 173.721 174.700 -0.123 0.000 1.310 236 T CA -0.719 61.398 62.100 0.028 0.000 1.007 236 T CB 1.159 69.909 68.868 -0.196 0.000 1.335 236 T HN 0.644 nan 8.240 nan 0.000 0.504 237 N N 1.030 119.695 118.700 -0.059 0.000 2.727 237 N HA -0.148 4.533 4.740 -0.098 0.000 0.251 237 N C -1.123 174.396 175.510 0.015 0.000 1.040 237 N CA 0.452 53.474 53.050 -0.046 0.000 0.712 237 N CB -1.815 36.610 38.487 -0.104 0.000 0.912 237 N HN 0.497 nan 8.380 nan 0.000 0.545 238 F N 0.934 120.907 119.950 0.039 0.000 2.506 238 F HA 0.216 4.684 4.527 -0.099 0.000 0.371 238 F C 1.381 177.271 175.800 0.150 0.000 1.078 238 F CA 0.342 58.424 58.000 0.136 0.000 1.195 238 F CB 0.639 39.606 39.000 -0.054 0.000 1.099 238 F HN 0.145 nan 8.300 nan 0.000 0.548 239 Q N 3.455 123.567 119.800 0.521 0.000 2.394 239 Q HA 0.541 4.822 4.340 -0.098 0.000 0.273 239 Q C -0.859 175.446 176.000 0.508 0.000 1.089 239 Q CA -1.039 55.052 55.803 0.479 0.000 0.812 239 Q CB 3.279 32.155 28.738 0.229 0.000 1.353 239 Q HN 0.637 nan 8.270 nan 0.000 0.438 240 M N 1.924 121.730 119.600 0.344 0.000 2.268 240 M HA 0.467 4.888 4.480 -0.098 0.000 0.344 240 M C -1.583 174.621 176.300 -0.159 0.000 1.106 240 M CA -0.181 54.966 55.300 -0.255 0.000 1.010 240 M CB 0.870 33.186 32.600 -0.472 0.000 1.649 240 M HN 0.461 nan 8.290 nan 0.000 0.443 241 K N 3.467 123.723 120.400 -0.242 0.000 2.477 241 K HA 0.481 4.743 4.320 -0.098 0.000 0.255 241 K C -1.211 175.337 176.600 -0.088 0.000 0.952 241 K CA -1.052 55.176 56.287 -0.098 0.000 0.826 241 K CB 2.514 34.992 32.500 -0.037 0.000 1.331 241 K HN 0.601 nan 8.250 nan 0.000 0.437 242 K N 1.311 121.699 120.400 -0.020 0.000 2.436 242 K HA -0.030 4.232 4.320 -0.098 0.000 0.275 242 K C -0.393 176.265 176.600 0.097 0.000 0.999 242 K CA 0.046 56.352 56.287 0.030 0.000 0.980 242 K CB 0.209 32.733 32.500 0.039 0.000 0.919 242 K HN 0.463 nan 8.250 nan 0.000 0.484 243 Y N 2.333 122.651 120.300 0.030 0.000 2.544 243 Y HA -0.059 4.432 4.550 -0.099 0.000 0.330 243 Y C 0.588 176.591 175.900 0.171 0.000 1.136 243 Y CA 0.110 58.286 58.100 0.126 0.000 1.417 243 Y CB 0.443 38.956 38.460 0.088 0.000 1.229 243 Y HN 0.604 nan 8.280 nan 0.000 0.532 244 E N 0.000 120.115 120.200 -0.142 0.000 2.725 244 E HA 0.000 4.291 4.350 -0.098 0.000 0.291 244 E CA 0.000 56.293 56.400 -0.178 0.000 0.976 244 E CB 0.000 29.524 29.700 -0.292 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440