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 3cyg_1_B DATA FIRST_RESID 39 DATA SEQUENCE KVFEIVKSST ENEIVRIHVE LPRLKYLKDS NFEEKFNSEV EEKIKKFVNE DATA SEQUENCE VKGIAQXXXX XXXQHTPYEA YVSVDVRYEG KDFLSFVVYY YQFTGGAHGI DATA SEQUENCE TFFETYNIDL KNSKVLKLYD IIKEEAEDTI KSNILKQIEQ NNTDFFPDAP DATA SEQUENCE XNILKDDIFS REFTISKDGL IIXYPHYDLA PYASGXPEFV IPWNVIEKFL 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 39 K HA 0.000 nan 4.320 nan 0.000 0.191 39 K C 0.000 176.735 176.600 0.225 0.000 0.988 39 K CA 0.000 56.373 56.287 0.143 0.000 0.838 39 K CB 0.000 32.577 32.500 0.128 0.000 1.064 40 V N 2.247 122.274 119.914 0.188 0.000 3.440 40 V HA 0.399 4.521 4.120 0.002 0.000 0.301 40 V C -1.346 174.853 176.094 0.174 0.000 1.555 40 V CA -0.074 62.338 62.300 0.187 0.000 1.095 40 V CB 0.239 32.161 31.823 0.166 0.000 0.936 40 V HN 0.579 nan 8.190 nan 0.000 0.452 41 F N 1.828 121.748 119.950 -0.051 0.000 2.619 41 F HA 0.743 5.272 4.527 0.002 0.000 0.308 41 F C -0.803 174.926 175.800 -0.118 0.000 1.097 41 F CA -0.478 57.457 58.000 -0.108 0.000 0.953 41 F CB 1.907 40.832 39.000 -0.124 0.000 1.287 41 F HN 0.342 nan 8.300 nan 0.000 0.446 42 E N 4.867 124.496 120.200 -0.952 0.000 2.413 42 E HA 0.609 4.960 4.350 0.002 0.000 0.277 42 E C -1.924 174.086 176.600 -0.983 0.000 0.958 42 E CA -0.966 54.991 56.400 -0.739 0.000 0.779 42 E CB 2.766 32.231 29.700 -0.391 0.000 1.278 42 E HN 0.583 nan 8.360 nan 0.000 0.456 43 I N 2.112 122.323 120.570 -0.598 0.000 2.420 43 I HA 0.232 4.404 4.170 0.002 0.000 0.282 43 I C -0.752 175.208 176.117 -0.260 0.000 1.019 43 I CA -1.206 59.828 61.300 -0.444 0.000 1.130 43 I CB 1.880 39.702 38.000 -0.298 0.000 1.262 43 I HN 0.355 nan 8.210 nan 0.000 0.454 44 V N 6.890 126.667 119.914 -0.230 0.000 2.455 44 V HA 0.222 4.343 4.120 0.002 0.000 0.273 44 V C 0.326 176.349 176.094 -0.118 0.000 1.045 44 V CA -0.469 61.737 62.300 -0.157 0.000 0.976 44 V CB 0.487 32.224 31.823 -0.143 0.000 0.993 44 V HN 0.613 nan 8.190 nan 0.000 0.475 45 K N 3.937 124.281 120.400 -0.094 0.000 2.206 45 K HA 0.739 5.060 4.320 0.002 0.000 0.264 45 K C -0.174 176.375 176.600 -0.085 0.000 0.967 45 K CA -0.319 55.924 56.287 -0.074 0.000 0.844 45 K CB 1.896 34.368 32.500 -0.047 0.000 1.099 45 K HN 0.874 nan 8.250 nan 0.000 0.441 46 S N 0.118 115.754 115.700 -0.106 0.000 2.656 46 S HA 0.716 5.187 4.470 0.002 0.000 0.273 46 S C -1.047 173.424 174.600 -0.215 0.000 1.168 46 S CA -0.858 57.262 58.200 -0.133 0.000 0.817 46 S CB 1.742 64.879 63.200 -0.105 0.000 1.146 46 S HN 0.668 nan 8.310 nan 0.000 0.475 47 S N -0.476 115.076 115.700 -0.247 0.000 2.595 47 S HA 0.848 5.320 4.470 0.002 0.000 0.270 47 S C -1.130 173.321 174.600 -0.248 0.000 1.145 47 S CA -0.270 57.700 58.200 -0.383 0.000 0.825 47 S CB 1.137 63.863 63.200 -0.791 0.000 1.107 47 S HN 2.066 nan 8.310 nan 0.000 0.461 48 T N -1.715 112.709 114.554 -0.216 0.000 2.993 48 T HA 0.767 5.118 4.350 0.002 0.000 0.312 48 T C -1.403 173.248 174.700 -0.082 0.000 1.115 48 T CA -0.482 61.548 62.100 -0.116 0.000 1.027 48 T CB 1.833 70.658 68.868 -0.070 0.000 1.116 48 T HN 0.985 nan 8.240 nan 0.000 0.464 49 E N 2.342 122.513 120.200 -0.048 0.000 2.304 49 E HA 0.503 4.854 4.350 0.002 0.000 0.277 49 E C -1.002 175.597 176.600 -0.001 0.000 0.898 49 E CA -0.646 55.751 56.400 -0.006 0.000 0.764 49 E CB 1.586 31.294 29.700 0.012 0.000 1.216 49 E HN 0.866 nan 8.360 nan 0.000 0.419 50 N N 1.751 120.456 118.700 0.009 0.000 3.512 50 N HA 0.145 4.887 4.740 0.002 0.000 0.360 50 N C 0.590 176.104 175.510 0.007 0.000 1.593 50 N CA -0.104 52.948 53.050 0.003 0.000 0.672 50 N CB 0.019 38.504 38.487 -0.004 0.000 2.105 50 N HN 0.526 nan 8.380 nan 0.000 0.645 51 E N -0.412 119.787 120.200 -0.003 0.000 2.250 51 E HA 0.051 4.402 4.350 0.002 0.000 0.192 51 E C 1.495 178.081 176.600 -0.023 0.000 0.986 51 E CA 0.734 57.130 56.400 -0.007 0.000 0.849 51 E CB -0.393 29.300 29.700 -0.012 0.000 0.797 51 E HN 0.697 nan 8.360 nan 0.000 0.482 52 I N -0.985 119.561 120.570 -0.040 0.000 2.494 52 I HA 0.183 4.355 4.170 0.002 0.000 0.250 52 I C 0.916 176.988 176.117 -0.075 0.000 1.112 52 I CA -0.218 61.023 61.300 -0.098 0.000 1.438 52 I CB 0.538 38.474 38.000 -0.107 0.000 1.111 52 I HN 0.040 nan 8.210 nan 0.000 0.431 53 V N 1.216 121.133 119.914 0.005 0.000 3.007 53 V HA 0.546 4.667 4.120 0.002 0.000 0.311 53 V C -1.226 174.924 176.094 0.093 0.000 1.120 53 V CA -0.709 61.640 62.300 0.082 0.000 0.980 53 V CB 2.551 34.430 31.823 0.094 0.000 1.033 53 V HN 0.384 nan 8.190 nan 0.000 0.429 54 R N 4.744 125.332 120.500 0.147 0.000 2.599 54 R HA 0.753 5.094 4.340 0.002 0.000 0.295 54 R C -1.691 174.722 176.300 0.189 0.000 0.963 54 R CA -0.596 55.595 56.100 0.153 0.000 0.883 54 R CB 1.688 32.100 30.300 0.186 0.000 1.171 54 R HN 0.776 nan 8.270 nan 0.000 0.450 55 I N 2.826 123.475 120.570 0.131 0.000 2.647 55 I HA 0.345 4.517 4.170 0.002 0.000 0.295 55 I C -1.234 174.855 176.117 -0.047 0.000 1.078 55 I CA -0.985 60.381 61.300 0.109 0.000 1.048 55 I CB 2.344 40.365 38.000 0.035 0.000 1.239 55 I HN 0.651 nan 8.210 nan 0.000 0.421 56 H N 3.883 122.818 119.070 -0.225 0.000 2.840 56 H HA 0.589 5.146 4.556 0.002 0.000 0.340 56 H C -1.215 173.926 175.328 -0.312 0.000 1.004 56 H CA -0.504 55.265 56.048 -0.465 0.000 1.288 56 H CB 2.250 31.254 29.762 -1.264 0.000 1.607 56 H HN 0.159 nan 8.280 nan 0.000 0.522 57 V N 3.430 123.271 119.914 -0.122 0.000 2.483 57 V HA 0.268 4.389 4.120 0.002 0.000 0.297 57 V C -0.285 175.781 176.094 -0.046 0.000 1.027 57 V CA -0.722 61.554 62.300 -0.040 0.000 0.855 57 V CB 1.805 33.618 31.823 -0.017 0.000 0.995 57 V HN 0.764 nan 8.190 nan 0.000 0.424 58 E N 4.036 124.229 120.200 -0.012 0.000 2.102 58 E HA 0.397 4.748 4.350 0.002 0.000 0.263 58 E C -1.110 175.454 176.600 -0.059 0.000 0.894 58 E CA -0.728 55.658 56.400 -0.023 0.000 0.746 58 E CB 1.980 31.704 29.700 0.041 0.000 1.129 58 E HN 0.432 nan 8.360 nan 0.000 0.416 59 L N 6.338 127.503 121.223 -0.097 0.000 2.264 59 L HA 0.421 4.763 4.340 0.002 0.000 0.289 59 L C -2.519 174.233 176.870 -0.197 0.000 1.044 59 L CA -2.120 52.647 54.840 -0.121 0.000 0.807 59 L CB 0.676 42.669 42.059 -0.109 0.000 1.192 59 L HN 0.270 nan 8.230 nan 0.000 0.425 60 P HA 0.368 nan 4.420 nan 0.000 0.282 60 P C -1.358 175.808 177.300 -0.223 0.000 1.249 60 P CA -0.539 62.389 63.100 -0.286 0.000 0.806 60 P CB 1.174 32.789 31.700 -0.143 0.000 0.984 61 R N 1.744 122.023 120.500 -0.368 0.000 2.548 61 R HA 0.491 4.832 4.340 0.002 0.000 0.280 61 R C -0.482 175.776 176.300 -0.070 0.000 1.061 61 R CA -0.860 55.136 56.100 -0.174 0.000 0.915 61 R CB 1.815 31.975 30.300 -0.234 0.000 1.210 61 R HN 0.436 nan 8.270 nan 0.000 0.442 62 L N 3.065 124.345 121.223 0.096 0.000 2.399 62 L HA 0.528 4.870 4.340 0.002 0.000 0.266 62 L C -0.106 176.737 176.870 -0.045 0.000 1.114 62 L CA -0.241 54.664 54.840 0.109 0.000 0.804 62 L CB 0.900 43.025 42.059 0.110 0.000 1.146 62 L HN 0.628 nan 8.230 nan 0.000 0.451 63 K N 1.010 121.353 120.400 -0.096 0.000 2.557 63 K HA 0.378 4.700 4.320 0.002 0.000 0.261 63 K C -1.194 175.268 176.600 -0.231 0.000 0.932 63 K CA -0.864 55.228 56.287 -0.326 0.000 0.829 63 K CB 1.302 33.403 32.500 -0.666 0.000 1.358 63 K HN 0.370 nan 8.250 nan 0.000 0.430 64 Y N -0.960 119.365 120.300 0.042 0.000 4.366 64 Y HA -0.184 4.368 4.550 0.002 0.000 0.236 64 Y C -0.808 175.126 175.900 0.056 0.000 1.142 64 Y CA -0.276 57.849 58.100 0.042 0.000 2.024 64 Y CB -2.321 36.159 38.460 0.033 0.000 1.621 64 Y HN 0.551 nan 8.280 nan 0.000 0.694 65 L N 0.517 121.848 121.223 0.179 0.000 2.350 65 L HA 0.317 4.659 4.340 0.002 0.000 0.275 65 L C 1.563 178.514 176.870 0.135 0.000 1.099 65 L CA -0.364 54.571 54.840 0.158 0.000 0.808 65 L CB 0.707 42.876 42.059 0.182 0.000 1.149 65 L HN -0.112 nan 8.230 nan 0.000 0.442 66 K N 0.340 120.805 120.400 0.108 0.000 2.057 66 K HA -0.088 4.233 4.320 0.002 0.000 0.206 66 K C 0.314 176.968 176.600 0.090 0.000 1.050 66 K CA 0.787 57.125 56.287 0.085 0.000 0.935 66 K CB -0.198 32.337 32.500 0.059 0.000 0.715 66 K HN 0.593 nan 8.250 nan 0.000 0.439 67 D N 1.706 122.168 120.400 0.104 0.000 2.429 67 D HA 0.026 4.667 4.640 0.002 0.000 0.253 67 D C 0.421 176.821 176.300 0.168 0.000 1.294 67 D CA 0.184 54.261 54.000 0.127 0.000 1.063 67 D CB 0.500 41.377 40.800 0.128 0.000 1.096 67 D HN -0.055 nan 8.370 nan 0.000 0.516 68 S N 3.145 118.919 115.700 0.123 0.000 2.365 68 S HA -0.221 4.250 4.470 0.002 0.000 0.221 68 S C 1.802 176.475 174.600 0.122 0.000 1.037 68 S CA 1.003 59.268 58.200 0.108 0.000 1.060 68 S CB -0.277 62.971 63.200 0.080 0.000 0.974 68 S HN 0.691 nan 8.310 nan 0.000 0.427 69 N N -0.107 118.669 118.700 0.126 0.000 2.061 69 N HA -0.205 4.536 4.740 0.002 0.000 0.193 69 N C 1.756 177.370 175.510 0.173 0.000 1.030 69 N CA 1.498 54.626 53.050 0.130 0.000 0.856 69 N CB -0.240 38.322 38.487 0.126 0.000 1.023 69 N HN 0.355 nan 8.380 nan 0.000 0.424 70 F N 2.267 122.261 119.950 0.074 0.000 2.126 70 F HA -0.129 4.399 4.527 0.002 0.000 0.299 70 F C 2.487 178.365 175.800 0.130 0.000 1.096 70 F CA 1.426 59.483 58.000 0.094 0.000 1.255 70 F CB -0.506 38.531 39.000 0.061 0.000 0.997 70 F HN 0.097 nan 8.300 nan 0.000 0.479 71 E N 0.190 120.442 120.200 0.086 0.000 2.160 71 E HA -0.276 4.075 4.350 0.002 0.000 0.195 71 E C 1.998 178.591 176.600 -0.011 0.000 0.991 71 E CA 1.685 58.091 56.400 0.011 0.000 0.810 71 E CB -0.129 29.621 29.700 0.083 0.000 0.742 71 E HN 0.810 nan 8.360 nan 0.000 0.466 72 E N -0.295 119.907 120.200 0.004 0.000 2.251 72 E HA -0.045 4.307 4.350 0.002 0.000 0.194 72 E C 2.108 178.695 176.600 -0.022 0.000 0.964 72 E CA 0.018 56.414 56.400 -0.008 0.000 0.868 72 E CB -0.167 29.537 29.700 0.007 0.000 0.828 72 E HN -0.075 nan 8.360 nan 0.000 0.481 73 K N 0.460 120.856 120.400 -0.006 0.000 2.057 73 K HA -0.149 4.172 4.320 0.002 0.000 0.207 73 K C 1.877 178.454 176.600 -0.039 0.000 1.049 73 K CA 1.330 57.618 56.287 0.001 0.000 0.931 73 K CB -0.208 32.325 32.500 0.055 0.000 0.714 73 K HN 0.205 nan 8.250 nan 0.000 0.440 74 F N 1.951 121.749 119.950 -0.252 0.000 2.206 74 F HA -0.080 4.448 4.527 0.002 0.000 0.298 74 F C 1.577 177.270 175.800 -0.178 0.000 1.090 74 F CA 1.545 59.373 58.000 -0.285 0.000 1.323 74 F CB -0.206 38.432 39.000 -0.602 0.000 1.028 74 F HN 0.132 nan 8.300 nan 0.000 0.492 75 N N -0.630 117.943 118.700 -0.213 0.000 2.300 75 N HA -0.143 4.598 4.740 0.002 0.000 0.179 75 N C 1.980 177.363 175.510 -0.213 0.000 1.016 75 N CA 1.029 53.938 53.050 -0.235 0.000 0.876 75 N CB -0.114 38.321 38.487 -0.086 0.000 0.979 75 N HN 0.347 nan 8.380 nan 0.000 0.432 76 S N 1.127 116.739 115.700 -0.147 0.000 2.371 76 S HA -0.076 4.395 4.470 0.002 0.000 0.224 76 S C 1.662 176.199 174.600 -0.105 0.000 1.029 76 S CA 0.716 58.858 58.200 -0.096 0.000 0.978 76 S CB -0.224 62.945 63.200 -0.052 0.000 0.833 76 S HN 0.265 nan 8.310 nan 0.000 0.466 77 E N 1.481 121.596 120.200 -0.142 0.000 2.007 77 E HA -0.124 4.227 4.350 0.002 0.000 0.194 77 E C 2.426 178.956 176.600 -0.117 0.000 0.999 77 E CA 1.632 57.967 56.400 -0.108 0.000 0.811 77 E CB -0.673 28.966 29.700 -0.102 0.000 0.762 77 E HN 0.601 nan 8.360 nan 0.000 0.450 78 V N -0.194 119.553 119.914 -0.279 0.000 2.568 78 V HA -0.258 3.863 4.120 0.002 0.000 0.253 78 V C 2.109 178.157 176.094 -0.076 0.000 1.072 78 V CA 2.167 64.344 62.300 -0.205 0.000 1.084 78 V CB -0.569 30.963 31.823 -0.484 0.000 0.676 78 V HN 0.215 nan 8.190 nan 0.000 0.469 79 E N 0.381 120.517 120.200 -0.106 0.000 2.072 79 E HA -0.247 4.105 4.350 0.002 0.000 0.190 79 E C 2.227 178.840 176.600 0.021 0.000 0.982 79 E CA 1.234 57.609 56.400 -0.042 0.000 0.803 79 E CB -0.038 29.623 29.700 -0.065 0.000 0.755 79 E HN 0.656 nan 8.360 nan 0.000 0.453 80 E N 0.991 121.198 120.200 0.013 0.000 2.160 80 E HA -0.181 4.170 4.350 0.002 0.000 0.195 80 E C 1.744 178.403 176.600 0.098 0.000 0.991 80 E CA 1.444 57.870 56.400 0.045 0.000 0.810 80 E CB 0.107 29.823 29.700 0.027 0.000 0.742 80 E HN 0.198 nan 8.360 nan 0.000 0.466 81 K N -0.235 120.241 120.400 0.126 0.000 2.007 81 K HA -0.006 4.315 4.320 0.002 0.000 0.206 81 K C 2.218 179.013 176.600 0.325 0.000 1.047 81 K CA 1.356 57.765 56.287 0.204 0.000 0.937 81 K CB -0.248 32.386 32.500 0.223 0.000 0.718 81 K HN 0.141 nan 8.250 nan 0.000 0.438 82 I N 1.749 122.513 120.570 0.324 0.000 2.530 82 I HA -0.287 3.884 4.170 0.002 0.000 0.257 82 I C 2.554 178.854 176.117 0.305 0.000 1.179 82 I CA 1.177 62.692 61.300 0.359 0.000 1.440 82 I CB -0.169 37.926 38.000 0.158 0.000 1.087 82 I HN 0.219 nan 8.210 nan 0.000 0.440 83 K N 1.433 121.954 120.400 0.202 0.000 2.067 83 K HA -0.177 4.144 4.320 0.002 0.000 0.203 83 K C 2.233 178.929 176.600 0.159 0.000 1.048 83 K CA 0.995 57.368 56.287 0.144 0.000 0.954 83 K CB 0.046 32.598 32.500 0.086 0.000 0.737 83 K HN 0.054 nan 8.250 nan 0.000 0.444 84 K N 0.061 120.567 120.400 0.177 0.000 2.009 84 K HA -0.206 4.115 4.320 0.002 0.000 0.210 84 K C 2.033 178.760 176.600 0.212 0.000 1.049 84 K CA 1.740 58.124 56.287 0.161 0.000 0.929 84 K CB -0.338 32.254 32.500 0.153 0.000 0.714 84 K HN 0.127 nan 8.250 nan 0.000 0.440 85 F N 1.211 121.260 119.950 0.166 0.000 2.091 85 F HA -0.233 4.296 4.527 0.002 0.000 0.299 85 F C 1.845 177.755 175.800 0.182 0.000 1.103 85 F CA 1.417 59.545 58.000 0.213 0.000 1.228 85 F CB -0.471 38.746 39.000 0.361 0.000 0.984 85 F HN -0.158 nan 8.300 nan 0.000 0.477 86 V N 0.881 120.868 119.914 0.122 0.000 2.307 86 V HA -0.339 3.782 4.120 0.002 0.000 0.245 86 V C 2.041 178.113 176.094 -0.037 0.000 1.045 86 V CA 2.439 64.734 62.300 -0.008 0.000 1.024 86 V CB -0.908 30.976 31.823 0.102 0.000 0.651 86 V HN 0.415 nan 8.190 nan 0.000 0.449 87 N N -0.289 118.420 118.700 0.015 0.000 2.069 87 N HA -0.224 4.518 4.740 0.002 0.000 0.191 87 N C 1.804 177.308 175.510 -0.011 0.000 1.031 87 N CA 1.513 54.569 53.050 0.011 0.000 0.852 87 N CB -0.171 38.334 38.487 0.030 0.000 1.018 87 N HN 0.581 nan 8.380 nan 0.000 0.423 88 E N 0.642 120.829 120.200 -0.022 0.000 2.049 88 E HA -0.192 4.159 4.350 0.002 0.000 0.198 88 E C 2.090 178.654 176.600 -0.060 0.000 1.007 88 E CA 1.290 57.670 56.400 -0.032 0.000 0.809 88 E CB -0.114 29.571 29.700 -0.024 0.000 0.749 88 E HN 0.130 nan 8.360 nan 0.000 0.450 89 V N 1.411 121.238 119.914 -0.145 0.000 2.469 89 V HA -0.283 3.838 4.120 0.002 0.000 0.251 89 V C 2.107 178.210 176.094 0.015 0.000 1.064 89 V CA 1.762 63.994 62.300 -0.113 0.000 1.066 89 V CB -0.410 31.281 31.823 -0.220 0.000 0.667 89 V HN 0.219 nan 8.190 nan 0.000 0.461 90 K N 0.066 120.469 120.400 0.004 0.000 2.031 90 K HA -0.029 4.292 4.320 0.002 0.000 0.205 90 K C 2.347 178.972 176.600 0.041 0.000 1.049 90 K CA 1.248 57.556 56.287 0.036 0.000 0.939 90 K CB -0.701 31.810 32.500 0.019 0.000 0.717 90 K HN 0.519 nan 8.250 nan 0.000 0.438 91 G N 1.701 110.516 108.800 0.025 0.000 2.469 91 G HA2 -0.256 3.706 3.960 0.002 0.000 0.220 91 G HA3 -0.256 3.706 3.960 0.002 0.000 0.220 91 G C 1.422 176.347 174.900 0.042 0.000 1.136 91 G CA 0.960 46.075 45.100 0.025 0.000 0.759 91 G HN 0.078 nan 8.290 nan 0.000 0.562 92 I N 1.724 122.330 120.570 0.060 0.000 2.202 92 I HA 0.013 4.184 4.170 0.002 0.000 0.242 92 I C 3.173 179.410 176.117 0.200 0.000 1.091 92 I CA 0.994 62.355 61.300 0.101 0.000 1.368 92 I CB -0.671 37.368 38.000 0.064 0.000 1.058 92 I HN 0.207 nan 8.210 nan 0.000 0.410 93 A N -0.573 122.391 122.820 0.240 0.000 1.940 93 A HA -0.211 4.110 4.320 0.002 0.000 0.219 93 A C 1.711 179.284 177.584 -0.018 0.000 1.176 93 A CA 1.234 53.344 52.037 0.122 0.000 0.631 93 A CB -0.611 18.444 19.000 0.091 0.000 0.814 93 A HN 0.428 nan 8.150 nan 0.000 0.446 103 H N 0.394 119.488 119.070 0.039 0.000 2.539 103 H HA 0.278 4.836 4.556 0.002 0.000 0.267 103 H C 0.227 175.601 175.328 0.076 0.000 0.982 103 H CA 0.741 56.822 56.048 0.056 0.000 1.146 103 H CB 1.161 30.967 29.762 0.073 0.000 1.382 103 H HN 0.432 nan 8.280 nan 0.000 0.577 104 T N 0.159 114.834 114.554 0.201 0.000 2.722 104 T HA 0.123 4.474 4.350 0.002 0.000 0.314 104 T C -3.003 171.784 174.700 0.145 0.000 1.675 104 T CA -1.372 60.843 62.100 0.192 0.000 1.003 104 T CB 1.711 70.758 68.868 0.299 0.000 1.602 104 T HN -0.156 nan 8.240 nan 0.000 0.496 105 P HA 0.311 nan 4.420 nan 0.000 0.282 105 P C -0.812 176.717 177.300 0.381 0.000 1.274 105 P CA -0.287 62.896 63.100 0.138 0.000 0.770 105 P CB 0.109 31.875 31.700 0.111 0.000 0.867 106 Y N 1.549 121.979 120.300 0.217 0.000 2.260 106 Y HA 0.298 4.850 4.550 0.002 0.000 0.339 106 Y C 1.494 177.565 175.900 0.286 0.000 1.317 106 Y CA -0.501 57.776 58.100 0.296 0.000 1.514 106 Y CB 0.368 38.917 38.460 0.148 0.000 1.382 106 Y HN 0.438 nan 8.280 nan 0.000 0.581 107 E N -0.354 120.162 120.200 0.526 0.000 2.446 107 E HA 0.848 5.199 4.350 0.002 0.000 0.267 107 E C -1.614 175.184 176.600 0.329 0.000 0.955 107 E CA -1.394 55.245 56.400 0.398 0.000 0.842 107 E CB 2.541 32.504 29.700 0.438 0.000 1.504 107 E HN 0.478 nan 8.360 nan 0.000 0.438 108 A N 1.182 124.226 122.820 0.373 0.000 2.528 108 A HA 0.403 4.724 4.320 0.002 0.000 0.306 108 A C -2.309 175.565 177.584 0.483 0.000 1.042 108 A CA -0.534 51.724 52.037 0.368 0.000 0.950 108 A CB 0.553 19.637 19.000 0.141 0.000 1.374 108 A HN 0.499 nan 8.150 nan 0.000 0.387 109 Y N 2.492 123.093 120.300 0.501 0.000 2.327 109 Y HA 0.554 5.105 4.550 0.002 0.000 0.325 109 Y C -1.024 175.045 175.900 0.282 0.000 0.999 109 Y CA -0.894 57.408 58.100 0.338 0.000 1.195 109 Y CB 1.866 40.430 38.460 0.173 0.000 1.132 109 Y HN 0.569 nan 8.280 nan 0.000 0.455 110 V N 5.911 126.071 119.914 0.410 0.000 2.370 110 V HA 0.559 4.680 4.120 0.002 0.000 0.279 110 V C -0.517 175.718 176.094 0.235 0.000 1.029 110 V CA -0.357 62.045 62.300 0.169 0.000 0.870 110 V CB 1.275 33.101 31.823 0.005 0.000 0.984 110 V HN 0.806 nan 8.190 nan 0.000 0.451 111 S N 4.332 120.155 115.700 0.206 0.000 2.526 111 S HA 0.800 5.272 4.470 0.002 0.000 0.293 111 S C -0.981 173.716 174.600 0.162 0.000 1.092 111 S CA -0.798 57.537 58.200 0.226 0.000 0.980 111 S CB 1.977 65.319 63.200 0.236 0.000 1.048 111 S HN 0.308 nan 8.310 nan 0.000 0.483 112 V N 2.282 122.278 119.914 0.137 0.000 2.435 112 V HA 0.499 4.620 4.120 0.002 0.000 0.290 112 V C -0.759 175.441 176.094 0.177 0.000 1.030 112 V CA -0.456 61.935 62.300 0.152 0.000 0.881 112 V CB 1.574 33.446 31.823 0.082 0.000 0.983 112 V HN 0.998 nan 8.190 nan 0.000 0.445 113 D N 3.849 124.375 120.400 0.209 0.000 2.461 113 D HA 0.333 4.974 4.640 0.002 0.000 0.240 113 D C -0.577 175.838 176.300 0.191 0.000 1.094 113 D CA -0.178 53.932 54.000 0.182 0.000 0.868 113 D CB 1.872 42.796 40.800 0.206 0.000 1.062 113 D HN 0.246 nan 8.370 nan 0.000 0.530 114 V N 5.452 125.463 119.914 0.163 0.000 2.488 114 V HA 0.225 4.347 4.120 0.002 0.000 0.277 114 V C 1.543 177.705 176.094 0.113 0.000 1.046 114 V CA -0.248 62.138 62.300 0.142 0.000 0.986 114 V CB 1.379 33.253 31.823 0.084 0.000 0.989 114 V HN 0.402 nan 8.190 nan 0.000 0.475 115 R N 2.813 123.392 120.500 0.131 0.000 2.279 115 R HA 0.229 4.571 4.340 0.002 0.000 0.195 115 R C -0.481 175.968 176.300 0.247 0.000 0.905 115 R CA 0.319 56.507 56.100 0.147 0.000 1.044 115 R CB 0.324 30.697 30.300 0.122 0.000 1.056 115 R HN 0.714 nan 8.270 nan 0.000 0.535 116 Y N 0.314 120.672 120.300 0.096 0.000 2.299 116 Y HA 0.249 4.801 4.550 0.002 0.000 0.318 116 Y C -1.660 174.283 175.900 0.072 0.000 1.205 116 Y CA -0.877 57.301 58.100 0.129 0.000 1.106 116 Y CB 1.267 39.876 38.460 0.249 0.000 1.246 116 Y HN -0.085 nan 8.280 nan 0.000 0.415 117 E N 3.966 123.912 120.200 -0.423 0.000 2.185 117 E HA 0.629 4.981 4.350 0.002 0.000 0.261 117 E C -0.313 176.037 176.600 -0.417 0.000 0.879 117 E CA -0.399 55.837 56.400 -0.273 0.000 0.756 117 E CB 1.193 30.807 29.700 -0.142 0.000 1.152 117 E HN 0.927 nan 8.360 nan 0.000 0.416 118 G N 4.634 113.338 108.800 -0.159 0.000 4.750 118 G HA2 0.046 4.007 3.960 0.002 0.000 0.266 118 G HA3 0.046 4.007 3.960 0.002 0.000 0.266 118 G C -0.803 174.165 174.900 0.113 0.000 1.000 118 G CA -0.056 45.018 45.100 -0.044 0.000 0.776 118 G HN 0.623 nan 8.290 nan 0.000 0.357 119 K N -0.200 120.261 120.400 0.102 0.000 7.323 119 K HA -0.224 4.097 4.320 0.002 0.000 0.689 119 K C -0.099 176.589 176.600 0.147 0.000 2.565 119 K CA 1.301 57.652 56.287 0.107 0.000 1.883 119 K CB -1.086 31.465 32.500 0.084 0.000 1.982 119 K HN 0.202 nan 8.250 nan 0.000 0.295 120 D N -0.244 120.236 120.400 0.133 0.000 1.921 120 D HA -0.134 4.508 4.640 0.002 0.000 0.182 120 D C -0.577 175.871 176.300 0.247 0.000 1.254 120 D CA 2.155 56.242 54.000 0.144 0.000 1.227 120 D CB -0.703 40.176 40.800 0.133 0.000 1.296 120 D HN 0.592 nan 8.370 nan 0.000 0.577 121 F N 0.096 120.109 119.950 0.104 0.000 2.650 121 F HA 0.624 5.152 4.527 0.002 0.000 0.310 121 F C -2.116 173.797 175.800 0.189 0.000 1.112 121 F CA -0.948 57.124 58.000 0.121 0.000 0.986 121 F CB 1.597 40.655 39.000 0.096 0.000 1.285 121 F HN -0.131 nan 8.300 nan 0.000 0.440 122 L N 3.777 124.534 121.223 -0.777 0.000 2.472 122 L HA 0.793 5.135 4.340 0.002 0.000 0.260 122 L C -1.555 174.929 176.870 -0.644 0.000 0.963 122 L CA -0.107 54.465 54.840 -0.448 0.000 0.829 122 L CB 2.265 44.122 42.059 -0.338 0.000 1.348 122 L HN 0.540 nan 8.230 nan 0.000 0.408 123 S N 3.880 119.470 115.700 -0.184 0.000 2.672 123 S HA 0.884 5.355 4.470 0.002 0.000 0.291 123 S C -1.339 173.292 174.600 0.052 0.000 1.145 123 S CA -0.385 57.749 58.200 -0.110 0.000 1.013 123 S CB 0.530 63.804 63.200 0.123 0.000 1.017 123 S HN 0.633 nan 8.310 nan 0.000 0.487 124 F N 1.982 121.855 119.950 -0.128 0.000 2.693 124 F HA 0.816 5.345 4.527 0.002 0.000 0.309 124 F C -1.638 174.126 175.800 -0.061 0.000 1.129 124 F CA -1.155 56.790 58.000 -0.091 0.000 0.948 124 F CB 0.645 39.580 39.000 -0.109 0.000 1.315 124 F HN 0.248 nan 8.300 nan 0.000 0.447 125 V N 1.873 121.777 119.914 -0.017 0.000 2.630 125 V HA 0.690 4.811 4.120 0.002 0.000 0.305 125 V C -0.613 175.447 176.094 -0.057 0.000 1.046 125 V CA -0.960 61.196 62.300 -0.240 0.000 0.934 125 V CB 1.564 32.990 31.823 -0.661 0.000 1.003 125 V HN 0.739 nan 8.190 nan 0.000 0.451 126 V N 4.093 123.974 119.914 -0.056 0.000 2.350 126 V HA 0.388 4.509 4.120 0.002 0.000 0.285 126 V C -1.081 174.912 176.094 -0.168 0.000 1.014 126 V CA -0.642 61.648 62.300 -0.016 0.000 0.831 126 V CB 1.017 32.925 31.823 0.142 0.000 1.000 126 V HN 0.713 nan 8.190 nan 0.000 0.433 127 Y N 4.202 124.473 120.300 -0.048 0.000 2.327 127 Y HA 0.453 5.004 4.550 0.002 0.000 0.336 127 Y C -0.130 175.627 175.900 -0.239 0.000 1.035 127 Y CA -0.644 57.450 58.100 -0.010 0.000 1.165 127 Y CB 0.830 39.307 38.460 0.028 0.000 1.181 127 Y HN 0.557 nan 8.280 nan 0.000 0.494 128 Y N 4.030 124.165 120.300 -0.274 0.000 2.721 128 Y HA 0.203 4.754 4.550 0.002 0.000 0.328 128 Y C -0.570 175.166 175.900 -0.272 0.000 1.003 128 Y CA -1.067 56.600 58.100 -0.722 0.000 1.275 128 Y CB 0.257 37.527 38.460 -1.984 0.000 1.097 128 Y HN 0.574 nan 8.280 nan 0.000 0.514 129 Y N 4.894 125.315 120.300 0.202 0.000 2.313 129 Y HA 0.422 4.973 4.550 0.002 0.000 0.332 129 Y C -0.108 176.117 175.900 0.540 0.000 1.071 129 Y CA -0.677 57.624 58.100 0.334 0.000 1.169 129 Y CB 0.738 39.331 38.460 0.222 0.000 1.192 129 Y HN 0.657 nan 8.280 nan 0.000 0.487 130 Q N 4.877 124.428 119.800 -0.415 0.000 2.892 130 Q HA 0.715 5.057 4.340 0.002 0.000 0.307 130 Q C -2.074 173.699 176.000 -0.377 0.000 1.039 130 Q CA -1.074 54.634 55.803 -0.159 0.000 0.792 130 Q CB 2.956 31.757 28.738 0.106 0.000 1.504 130 Q HN 0.733 nan 8.270 nan 0.000 0.487 131 F N -0.788 119.022 119.950 -0.233 0.000 2.686 131 F HA 0.371 4.900 4.527 0.002 0.000 0.315 131 F C -1.639 174.014 175.800 -0.244 0.000 1.088 131 F CA -0.190 57.712 58.000 -0.162 0.000 1.034 131 F CB 1.910 40.933 39.000 0.038 0.000 1.280 131 F HN 0.637 nan 8.300 nan 0.000 0.463 132 T N 3.910 117.792 114.554 -1.121 0.000 3.442 132 T HA 0.422 4.774 4.350 0.002 0.000 0.295 132 T C 0.705 174.685 174.700 -1.201 0.000 1.007 132 T CA 0.178 61.467 62.100 -1.351 0.000 0.962 132 T CB 0.167 68.456 68.868 -0.964 0.000 1.187 132 T HN 1.590 nan 8.240 nan 0.000 0.490 133 G N 1.124 108.679 108.800 -2.076 0.000 2.176 133 G HA2 -0.215 3.747 3.960 0.002 0.000 0.252 133 G HA3 -0.215 3.747 3.960 0.002 0.000 0.252 133 G C 0.852 175.469 174.900 -0.471 0.000 1.024 133 G CA -0.057 44.450 45.100 -0.989 0.000 0.755 133 G HN 0.734 nan 8.290 nan 0.000 0.507 134 G N -0.975 107.517 108.800 -0.513 0.000 3.234 134 G HA2 0.531 4.493 3.960 0.002 0.000 0.221 134 G HA3 0.531 4.493 3.960 0.002 0.000 0.221 134 G C 1.445 176.357 174.900 0.019 0.000 1.229 134 G CA 1.659 46.657 45.100 -0.171 0.000 0.909 134 G HN 2.136 nan 8.290 nan 0.000 0.510 135 A N -1.224 121.656 122.820 0.100 0.000 4.029 135 A HA -0.255 4.066 4.320 0.002 0.000 0.268 135 A C 0.469 178.129 177.584 0.127 0.000 0.943 135 A CA 1.962 54.086 52.037 0.145 0.000 1.137 135 A CB -1.867 17.195 19.000 0.104 0.000 1.074 135 A HN 0.747 nan 8.150 nan 0.000 0.854 136 H N -2.302 116.849 119.070 0.135 0.000 3.016 136 H HA 0.525 5.082 4.556 0.002 0.000 0.362 136 H C 0.307 175.784 175.328 0.247 0.000 1.233 136 H CA 0.369 56.445 56.048 0.047 0.000 1.124 136 H CB 1.551 31.204 29.762 -0.182 0.000 1.850 136 H HN 0.709 nan 8.280 nan 0.000 0.549 137 G N 2.054 111.091 108.800 0.395 0.000 2.325 137 G HA2 0.445 4.407 3.960 0.002 0.000 0.298 137 G HA3 0.445 4.407 3.960 0.002 0.000 0.298 137 G C -0.494 174.659 174.900 0.422 0.000 1.134 137 G CA -0.482 44.936 45.100 0.530 0.000 0.876 137 G HN 0.526 nan 8.290 nan 0.000 0.452 138 I N 2.087 122.758 120.570 0.168 0.000 2.371 138 I HA 0.235 4.406 4.170 0.002 0.000 0.290 138 I C 0.066 176.335 176.117 0.254 0.000 1.028 138 I CA 0.079 61.534 61.300 0.258 0.000 1.345 138 I CB 1.336 39.452 38.000 0.193 0.000 1.407 138 I HN 0.253 nan 8.210 nan 0.000 0.501 139 T N 7.002 121.809 114.554 0.422 0.000 2.840 139 T HA 0.536 4.888 4.350 0.002 0.000 0.287 139 T C -0.615 174.344 174.700 0.431 0.000 0.991 139 T CA -0.467 61.887 62.100 0.422 0.000 0.964 139 T CB 0.932 70.107 68.868 0.512 0.000 0.954 139 T HN 0.361 nan 8.240 nan 0.000 0.438 140 F N 2.455 122.553 119.950 0.247 0.000 2.561 140 F HA 0.926 5.454 4.527 0.002 0.000 0.321 140 F C -1.402 174.512 175.800 0.190 0.000 1.065 140 F CA -2.063 55.971 58.000 0.056 0.000 0.934 140 F CB 1.121 40.089 39.000 -0.053 0.000 1.215 140 F HN 0.509 nan 8.300 nan 0.000 0.471 141 F N -0.715 119.408 119.950 0.288 0.000 2.629 141 F HA 0.841 5.369 4.527 0.002 0.000 0.316 141 F C -1.489 174.377 175.800 0.112 0.000 1.081 141 F CA -1.507 56.571 58.000 0.130 0.000 0.954 141 F CB 1.745 40.707 39.000 -0.064 0.000 1.337 141 F HN 0.611 nan 8.300 nan 0.000 0.474 142 E N 0.678 121.090 120.200 0.353 0.000 2.256 142 E HA 0.466 4.818 4.350 0.002 0.000 0.268 142 E C -1.184 175.372 176.600 -0.074 0.000 0.877 142 E CA -1.123 55.349 56.400 0.121 0.000 0.757 142 E CB 2.526 32.302 29.700 0.128 0.000 1.183 142 E HN 0.806 nan 8.360 nan 0.000 0.418 143 T N -0.637 113.750 114.554 -0.278 0.000 2.929 143 T HA 0.555 4.907 4.350 0.002 0.000 0.284 143 T C -0.767 173.473 174.700 -0.766 0.000 1.014 143 T CA -0.564 61.262 62.100 -0.456 0.000 1.051 143 T CB 0.679 69.272 68.868 -0.458 0.000 1.028 143 T HN 0.324 nan 8.240 nan 0.000 0.485 144 Y N 0.837 120.729 120.300 -0.679 0.000 2.346 144 Y HA 0.445 4.997 4.550 0.002 0.000 0.332 144 Y C -0.452 175.090 175.900 -0.596 0.000 0.985 144 Y CA -1.026 56.694 58.100 -0.634 0.000 1.112 144 Y CB 1.940 39.847 38.460 -0.921 0.000 1.170 144 Y HN 0.740 nan 8.280 nan 0.000 0.447 145 N N 4.446 122.991 118.700 -0.259 0.000 2.569 145 N HA 0.550 5.292 4.740 0.002 0.000 0.254 145 N C -1.440 173.979 175.510 -0.150 0.000 1.004 145 N CA -0.348 52.574 53.050 -0.214 0.000 0.904 145 N CB 1.279 39.790 38.487 0.039 0.000 1.165 145 N HN 0.427 nan 8.380 nan 0.000 0.513 146 I N -0.018 120.289 120.570 -0.438 0.000 2.412 146 I HA 0.276 4.448 4.170 0.002 0.000 0.296 146 I C -0.263 175.744 176.117 -0.184 0.000 0.987 146 I CA -0.833 60.328 61.300 -0.233 0.000 1.180 146 I CB 1.576 39.461 38.000 -0.191 0.000 1.340 146 I HN 0.340 nan 8.210 nan 0.000 0.455 147 D N 6.506 126.940 120.400 0.057 0.000 2.468 147 D HA 0.215 4.856 4.640 0.002 0.000 0.218 147 D C 0.855 177.145 176.300 -0.016 0.000 1.155 147 D CA -0.075 54.014 54.000 0.148 0.000 0.924 147 D CB 0.857 41.713 40.800 0.093 0.000 1.029 147 D HN 0.496 nan 8.370 nan 0.000 0.515 148 L N 3.075 124.306 121.223 0.013 0.000 2.131 148 L HA -0.135 4.207 4.340 0.002 0.000 0.210 148 L C 2.450 179.299 176.870 -0.035 0.000 1.092 148 L CA 0.887 55.719 54.840 -0.014 0.000 0.759 148 L CB -0.167 41.916 42.059 0.040 0.000 0.903 148 L HN 0.355 nan 8.230 nan 0.000 0.435 149 K N 0.778 121.180 120.400 0.004 0.000 2.026 149 K HA -0.174 4.147 4.320 0.002 0.000 0.208 149 K C 1.123 177.688 176.600 -0.058 0.000 1.048 149 K CA 1.984 58.266 56.287 -0.009 0.000 0.929 149 K CB 0.040 32.548 32.500 0.014 0.000 0.713 149 K HN 0.244 nan 8.250 nan 0.000 0.439 150 N N 0.217 118.868 118.700 -0.081 0.000 2.235 150 N HA 0.099 4.840 4.740 0.002 0.000 0.209 150 N C -1.022 174.346 175.510 -0.238 0.000 1.122 150 N CA 0.235 53.216 53.050 -0.115 0.000 0.845 150 N CB 1.048 39.493 38.487 -0.069 0.000 1.004 150 N HN 0.064 nan 8.380 nan 0.000 0.499 151 S N 0.204 115.663 115.700 -0.401 0.000 3.491 151 S HA -0.252 4.220 4.470 0.002 0.000 0.371 151 S C 0.054 174.156 174.600 -0.831 0.000 0.980 151 S CA 0.877 58.486 58.200 -0.984 0.000 1.204 151 S CB -1.266 61.343 63.200 -0.986 0.000 0.915 151 S HN 0.500 nan 8.310 nan 0.000 0.482 152 K N 0.787 120.962 120.400 -0.375 0.000 2.397 152 K HA 0.520 4.842 4.320 0.002 0.000 0.253 152 K C -0.461 176.161 176.600 0.036 0.000 0.932 152 K CA -0.768 55.453 56.287 -0.110 0.000 0.795 152 K CB 1.485 33.956 32.500 -0.048 0.000 1.159 152 K HN 0.067 nan 8.250 nan 0.000 0.424 153 V N 5.977 125.983 119.914 0.155 0.000 2.427 153 V HA 0.189 4.311 4.120 0.002 0.000 0.268 153 V C 0.173 176.351 176.094 0.139 0.000 1.046 153 V CA -0.504 61.904 62.300 0.181 0.000 0.970 153 V CB 0.359 32.344 31.823 0.270 0.000 1.001 153 V HN 0.622 nan 8.190 nan 0.000 0.476 154 L N 4.651 125.960 121.223 0.143 0.000 2.312 154 L HA 0.580 4.921 4.340 0.002 0.000 0.281 154 L C 0.100 177.106 176.870 0.228 0.000 1.070 154 L CA -0.511 54.425 54.840 0.160 0.000 0.805 154 L CB 1.142 43.337 42.059 0.226 0.000 1.174 154 L HN 0.512 nan 8.230 nan 0.000 0.434 155 K N 1.460 121.947 120.400 0.145 0.000 2.185 155 K HA 0.300 4.621 4.320 0.002 0.000 0.240 155 K C 0.386 177.039 176.600 0.088 0.000 0.983 155 K CA -0.589 55.837 56.287 0.232 0.000 0.873 155 K CB 1.396 34.049 32.500 0.256 0.000 1.118 155 K HN 0.336 nan 8.250 nan 0.000 0.441 156 L N 2.803 124.019 121.223 -0.011 0.000 2.042 156 L HA -0.115 4.226 4.340 0.002 0.000 0.210 156 L C 1.861 178.754 176.870 0.038 0.000 1.076 156 L CA 1.983 56.588 54.840 -0.393 0.000 0.749 156 L CB -0.909 40.713 42.059 -0.729 0.000 0.893 156 L HN 0.878 nan 8.230 nan 0.000 0.432 157 Y N -1.541 118.948 120.300 0.316 0.000 2.333 157 Y HA -0.127 4.424 4.550 0.002 0.000 0.290 157 Y C 1.551 177.554 175.900 0.172 0.000 1.144 157 Y CA 1.246 59.552 58.100 0.343 0.000 1.228 157 Y CB -0.999 37.563 38.460 0.170 0.000 0.985 157 Y HN 0.192 nan 8.280 nan 0.000 0.542 158 D N 0.577 120.534 120.400 -0.738 0.000 2.323 158 D HA 0.158 4.800 4.640 0.002 0.000 0.239 158 D C 1.109 177.292 176.300 -0.195 0.000 1.129 158 D CA 0.526 54.160 54.000 -0.610 0.000 0.865 158 D CB 0.188 40.635 40.800 -0.589 0.000 0.913 158 D HN 0.576 nan 8.370 nan 0.000 0.517 159 I N -0.798 119.723 120.570 -0.081 0.000 3.557 159 I HA 0.121 4.293 4.170 0.002 0.000 0.259 159 I C 0.864 177.007 176.117 0.043 0.000 1.108 159 I CA -0.182 61.104 61.300 -0.024 0.000 1.536 159 I CB 0.265 38.241 38.000 -0.040 0.000 1.727 159 I HN -0.198 nan 8.210 nan 0.000 0.408 160 I N -0.229 120.398 120.570 0.095 0.000 2.793 160 I HA 0.464 4.635 4.170 0.002 0.000 0.313 160 I C -0.393 175.897 176.117 0.288 0.000 0.998 160 I CA -0.786 60.622 61.300 0.180 0.000 1.140 160 I CB 1.074 39.155 38.000 0.135 0.000 1.327 160 I HN -0.027 nan 8.210 nan 0.000 0.491 161 K N 1.847 122.415 120.400 0.279 0.000 2.098 161 K HA 0.220 4.542 4.320 0.002 0.000 0.257 161 K C 0.340 177.068 176.600 0.214 0.000 0.999 161 K CA -0.441 55.972 56.287 0.210 0.000 0.924 161 K CB 1.191 33.811 32.500 0.199 0.000 1.028 161 K HN 0.589 nan 8.250 nan 0.000 0.466 162 E N 1.265 121.431 120.200 -0.058 0.000 2.463 162 E HA -0.185 4.166 4.350 0.002 0.000 0.201 162 E C 0.577 177.182 176.600 0.008 0.000 1.045 162 E CA 0.971 57.242 56.400 -0.215 0.000 0.872 162 E CB 0.060 29.527 29.700 -0.388 0.000 0.797 162 E HN 0.473 nan 8.360 nan 0.000 0.538 163 E N 0.182 120.433 120.200 0.085 0.000 2.427 163 E HA -0.050 4.302 4.350 0.002 0.000 0.196 163 E C 1.672 178.122 176.600 -0.250 0.000 1.028 163 E CA 0.594 57.060 56.400 0.109 0.000 0.864 163 E CB 0.182 30.107 29.700 0.376 0.000 0.813 163 E HN 0.238 nan 8.360 nan 0.000 0.514 164 A N 0.603 123.133 122.820 -0.482 0.000 2.132 164 A HA -0.068 4.253 4.320 0.002 0.000 0.213 164 A C 1.876 179.204 177.584 -0.428 0.000 1.154 164 A CA 0.571 51.992 52.037 -1.026 0.000 0.753 164 A CB -0.114 18.437 19.000 -0.748 0.000 0.826 164 A HN 0.185 nan 8.150 nan 0.000 0.469 165 E N 0.852 120.976 120.200 -0.127 0.000 2.095 165 E HA -0.301 4.051 4.350 0.002 0.000 0.212 165 E C 1.193 177.733 176.600 -0.101 0.000 1.044 165 E CA 2.213 58.594 56.400 -0.031 0.000 0.857 165 E CB -0.131 29.617 29.700 0.079 0.000 0.764 165 E HN 0.539 nan 8.360 nan 0.000 0.462 166 D N -0.932 119.404 120.400 -0.105 0.000 2.144 166 D HA -0.111 4.531 4.640 0.002 0.000 0.199 166 D C 1.986 178.217 176.300 -0.114 0.000 0.984 166 D CA 1.674 55.621 54.000 -0.089 0.000 0.834 166 D CB -0.569 40.198 40.800 -0.055 0.000 0.955 166 D HN 0.255 nan 8.370 nan 0.000 0.465 167 T N 0.894 115.343 114.554 -0.175 0.000 2.777 167 T HA -0.040 4.311 4.350 0.002 0.000 0.266 167 T C 2.233 176.846 174.700 -0.145 0.000 1.040 167 T CA 0.512 62.523 62.100 -0.148 0.000 1.141 167 T CB -0.094 68.651 68.868 -0.206 0.000 0.868 167 T HN 0.159 nan 8.240 nan 0.000 0.444 168 I N 0.634 121.093 120.570 -0.186 0.000 2.202 168 I HA -0.150 4.021 4.170 0.002 0.000 0.242 168 I C 2.583 178.609 176.117 -0.152 0.000 1.091 168 I CA 1.304 62.506 61.300 -0.163 0.000 1.368 168 I CB -0.261 37.628 38.000 -0.184 0.000 1.058 168 I HN 0.163 nan 8.210 nan 0.000 0.410 169 K N 0.413 120.731 120.400 -0.137 0.000 2.057 169 K HA -0.134 4.188 4.320 0.002 0.000 0.207 169 K C 2.332 178.835 176.600 -0.160 0.000 1.049 169 K CA 1.607 57.808 56.287 -0.144 0.000 0.931 169 K CB -0.141 32.298 32.500 -0.101 0.000 0.714 169 K HN 0.182 nan 8.250 nan 0.000 0.440 170 S N 1.164 116.789 115.700 -0.125 0.000 2.353 170 S HA -0.188 4.283 4.470 0.002 0.000 0.222 170 S C 1.734 176.258 174.600 -0.127 0.000 1.035 170 S CA 1.255 59.390 58.200 -0.109 0.000 1.025 170 S CB -0.466 62.690 63.200 -0.073 0.000 0.902 170 S HN 0.364 nan 8.310 nan 0.000 0.440 171 N N 1.393 120.021 118.700 -0.120 0.000 2.061 171 N HA -0.131 4.610 4.740 0.002 0.000 0.193 171 N C 1.712 177.116 175.510 -0.176 0.000 1.030 171 N CA 1.513 54.496 53.050 -0.111 0.000 0.856 171 N CB -0.337 38.097 38.487 -0.089 0.000 1.023 171 N HN 0.398 nan 8.380 nan 0.000 0.424 172 I N 1.055 121.451 120.570 -0.291 0.000 2.226 172 I HA -0.265 3.906 4.170 0.002 0.000 0.245 172 I C 2.361 178.139 176.117 -0.566 0.000 1.100 172 I CA 0.728 61.662 61.300 -0.609 0.000 1.374 172 I CB -0.220 37.328 38.000 -0.753 0.000 1.057 172 I HN 0.158 nan 8.210 nan 0.000 0.413 173 L N 0.662 121.661 121.223 -0.373 0.000 2.046 173 L HA -0.232 4.109 4.340 0.002 0.000 0.208 173 L C 2.639 179.383 176.870 -0.211 0.000 1.077 173 L CA 1.426 56.089 54.840 -0.296 0.000 0.747 173 L CB -0.572 41.366 42.059 -0.202 0.000 0.896 173 L HN 0.269 nan 8.230 nan 0.000 0.432 174 K N 0.013 120.320 120.400 -0.155 0.000 2.209 174 K HA -0.201 4.120 4.320 0.002 0.000 0.204 174 K C 1.964 178.527 176.600 -0.061 0.000 1.048 174 K CA 1.269 57.503 56.287 -0.088 0.000 0.940 174 K CB 0.114 32.576 32.500 -0.063 0.000 0.729 174 K HN 0.438 nan 8.250 nan 0.000 0.451 175 Q N 0.046 119.796 119.800 -0.084 0.000 2.163 175 Q HA 0.012 4.353 4.340 0.002 0.000 0.198 175 Q C 2.130 178.170 176.000 0.066 0.000 0.954 175 Q CA 0.896 56.720 55.803 0.035 0.000 0.851 175 Q CB 0.124 28.955 28.738 0.154 0.000 0.928 175 Q HN 0.354 nan 8.270 nan 0.000 0.459 176 I N 1.103 121.582 120.570 -0.151 0.000 2.394 176 I HA -0.246 3.925 4.170 0.002 0.000 0.251 176 I C 2.456 178.541 176.117 -0.055 0.000 1.136 176 I CA 1.019 62.134 61.300 -0.309 0.000 1.425 176 I CB -0.235 37.292 38.000 -0.789 0.000 1.079 176 I HN 0.311 nan 8.210 nan 0.000 0.425 177 E N 1.479 121.640 120.200 -0.065 0.000 2.058 177 E HA -0.287 4.064 4.350 0.002 0.000 0.194 177 E C 1.815 178.440 176.600 0.042 0.000 0.997 177 E CA 1.399 57.791 56.400 -0.014 0.000 0.801 177 E CB -0.037 29.645 29.700 -0.031 0.000 0.746 177 E HN 0.557 nan 8.360 nan 0.000 0.450 178 Q N -0.452 119.383 119.800 0.057 0.000 2.515 178 Q HA -0.012 4.329 4.340 0.002 0.000 0.214 178 Q C 0.039 176.103 176.000 0.107 0.000 0.971 178 Q CA 0.560 56.407 55.803 0.072 0.000 0.952 178 Q CB 0.133 28.909 28.738 0.064 0.000 0.999 178 Q HN 0.289 nan 8.270 nan 0.000 0.524 179 N N -0.613 118.187 118.700 0.165 0.000 2.036 179 N HA -0.057 4.685 4.740 0.002 0.000 0.224 179 N C 0.362 176.014 175.510 0.236 0.000 1.381 179 N CA -0.028 53.130 53.050 0.180 0.000 0.746 179 N CB 0.261 38.877 38.487 0.214 0.000 1.213 179 N HN 0.165 nan 8.380 nan 0.000 0.524 180 N N 0.865 119.704 118.700 0.231 0.000 2.249 180 N HA -0.334 4.408 4.740 0.002 0.000 0.201 180 N C 1.150 176.770 175.510 0.182 0.000 0.970 180 N CA 2.492 55.679 53.050 0.228 0.000 0.925 180 N CB -1.123 37.432 38.487 0.115 0.000 1.046 180 N HN 0.353 nan 8.380 nan 0.000 0.526 181 T N -2.414 112.198 114.554 0.097 0.000 2.929 181 T HA -0.075 4.276 4.350 0.002 0.000 0.271 181 T C 1.254 175.933 174.700 -0.034 0.000 1.085 181 T CA 1.358 63.479 62.100 0.035 0.000 1.125 181 T CB -0.076 68.801 68.868 0.015 0.000 0.874 181 T HN 0.213 nan 8.240 nan 0.000 0.494 182 D N 0.321 120.663 120.400 -0.098 0.000 2.249 182 D HA 0.154 4.795 4.640 0.002 0.000 0.205 182 D C 0.089 176.124 176.300 -0.441 0.000 0.962 182 D CA 0.447 54.255 54.000 -0.319 0.000 0.860 182 D CB 0.017 40.520 40.800 -0.495 0.000 0.955 182 D HN 0.395 nan 8.370 nan 0.000 0.505 183 F N 0.156 120.050 119.950 -0.093 0.000 2.378 183 F HA 0.286 4.815 4.527 0.002 0.000 0.325 183 F C 0.732 176.495 175.800 -0.062 0.000 1.097 183 F CA -1.065 56.875 58.000 -0.100 0.000 1.079 183 F CB 0.507 39.504 39.000 -0.005 0.000 1.240 183 F HN -0.301 nan 8.300 nan 0.000 0.519 184 F N 2.256 122.351 119.950 0.241 0.000 2.450 184 F HA 0.209 4.738 4.527 0.002 0.000 0.339 184 F C -1.201 174.671 175.800 0.119 0.000 1.146 184 F CA -1.755 56.331 58.000 0.143 0.000 1.267 184 F CB -0.039 39.035 39.000 0.124 0.000 1.178 184 F HN 0.298 nan 8.300 nan 0.000 0.585 185 P HA -0.163 nan 4.420 nan 0.000 0.216 185 P C 0.909 178.277 177.300 0.113 0.000 1.153 185 P CA 1.588 64.785 63.100 0.162 0.000 0.848 185 P CB 0.027 31.800 31.700 0.122 0.000 0.787 186 D N -0.772 119.694 120.400 0.109 0.000 2.378 186 D HA -0.008 4.634 4.640 0.002 0.000 0.227 186 D C 1.492 177.828 176.300 0.059 0.000 1.012 186 D CA 0.487 54.520 54.000 0.055 0.000 0.905 186 D CB -0.446 40.364 40.800 0.017 0.000 0.895 186 D HN 0.080 nan 8.370 nan 0.000 0.532 187 A N 1.393 124.275 122.820 0.103 0.000 1.851 187 A HA -0.011 4.310 4.320 0.002 0.000 0.216 187 A C -1.043 176.498 177.584 -0.071 0.000 1.195 187 A CA 0.632 52.699 52.037 0.050 0.000 0.622 187 A CB -1.547 17.500 19.000 0.078 0.000 0.831 187 A HN 0.280 nan 8.150 nan 0.000 0.444 191 I N 1.870 122.403 120.570 -0.061 0.000 2.315 191 I HA -0.099 4.072 4.170 0.002 0.000 0.248 191 I C 2.051 178.139 176.117 -0.049 0.000 1.117 191 I CA 1.356 62.606 61.300 -0.082 0.000 1.404 191 I CB -0.858 37.018 38.000 -0.207 0.000 1.071 191 I HN 0.259 nan 8.210 nan 0.000 0.419 192 L N 0.314 121.506 121.223 -0.052 0.000 2.083 192 L HA -0.191 4.150 4.340 0.002 0.000 0.209 192 L C 1.944 178.806 176.870 -0.013 0.000 1.083 192 L CA 1.417 56.235 54.840 -0.038 0.000 0.752 192 L CB -0.332 41.705 42.059 -0.038 0.000 0.899 192 L HN 0.232 nan 8.230 nan 0.000 0.433 193 K N -0.968 119.431 120.400 -0.000 0.000 2.387 193 K HA 0.070 4.392 4.320 0.002 0.000 0.198 193 K C -0.062 176.557 176.600 0.032 0.000 1.022 193 K CA -0.245 56.049 56.287 0.012 0.000 1.128 193 K CB 0.170 32.677 32.500 0.011 0.000 0.853 193 K HN 0.112 nan 8.250 nan 0.000 0.523 194 D N 1.784 122.212 120.400 0.046 0.000 2.339 194 D HA -0.029 4.612 4.640 0.002 0.000 0.245 194 D C -0.760 175.583 176.300 0.072 0.000 1.115 194 D CA -0.204 53.843 54.000 0.079 0.000 0.917 194 D CB 1.001 41.883 40.800 0.137 0.000 1.192 194 D HN -0.079 nan 8.370 nan 0.000 0.428 195 D N 3.371 123.818 120.400 0.079 0.000 2.499 195 D HA 0.096 4.738 4.640 0.002 0.000 0.225 195 D C 1.047 177.402 176.300 0.092 0.000 1.124 195 D CA -0.432 53.622 54.000 0.090 0.000 0.938 195 D CB 0.044 40.890 40.800 0.076 0.000 1.014 195 D HN 0.224 nan 8.370 nan 0.000 0.517 196 I N 2.321 122.941 120.570 0.084 0.000 2.315 196 I HA -0.237 3.935 4.170 0.002 0.000 0.251 196 I C 1.524 177.565 176.117 -0.126 0.000 1.125 196 I CA 1.005 62.287 61.300 -0.030 0.000 1.392 196 I CB -0.717 37.222 38.000 -0.102 0.000 1.065 196 I HN 0.427 nan 8.210 nan 0.000 0.424 197 F N 1.052 120.983 119.950 -0.032 0.000 2.699 197 F HA -0.090 4.438 4.527 0.002 0.000 0.298 197 F C 2.267 178.076 175.800 0.016 0.000 1.154 197 F CA 0.844 58.831 58.000 -0.022 0.000 1.457 197 F CB -0.235 38.766 39.000 0.001 0.000 1.106 197 F HN 0.112 nan 8.300 nan 0.000 0.585 198 S N -0.882 114.894 115.700 0.125 0.000 2.602 198 S HA 0.291 4.762 4.470 0.002 0.000 0.240 198 S C 0.410 175.034 174.600 0.040 0.000 0.992 198 S CA -0.674 57.580 58.200 0.090 0.000 0.971 198 S CB -0.014 63.228 63.200 0.071 0.000 0.855 198 S HN 0.014 nan 8.310 nan 0.000 0.481 199 R N 1.646 122.153 120.500 0.012 0.000 2.540 199 R HA 0.426 4.767 4.340 0.002 0.000 0.287 199 R C -0.374 175.984 176.300 0.097 0.000 0.980 199 R CA -0.623 55.462 56.100 -0.025 0.000 0.966 199 R CB 0.634 30.849 30.300 -0.143 0.000 1.106 199 R HN 0.329 nan 8.270 nan 0.000 0.480 200 E N 2.430 122.675 120.200 0.075 0.000 2.392 200 E HA 0.154 4.505 4.350 0.002 0.000 0.264 200 E C -0.280 176.423 176.600 0.172 0.000 1.024 200 E CA 0.405 56.881 56.400 0.127 0.000 0.903 200 E CB 0.408 30.261 29.700 0.255 0.000 0.963 200 E HN 0.401 nan 8.360 nan 0.000 0.432 201 F N -1.894 118.029 119.950 -0.046 0.000 2.693 201 F HA 0.608 5.136 4.527 0.002 0.000 0.309 201 F C -0.834 174.931 175.800 -0.059 0.000 1.129 201 F CA -0.921 57.040 58.000 -0.065 0.000 0.948 201 F CB 1.199 40.148 39.000 -0.086 0.000 1.315 201 F HN 0.260 nan 8.300 nan 0.000 0.447 202 T N 0.591 115.065 114.554 -0.133 0.000 2.864 202 T HA 0.780 5.132 4.350 0.002 0.000 0.289 202 T C -1.129 173.643 174.700 0.121 0.000 1.082 202 T CA -0.858 61.156 62.100 -0.143 0.000 1.009 202 T CB 2.204 71.007 68.868 -0.110 0.000 1.234 202 T HN 0.662 nan 8.240 nan 0.000 0.526 203 I N 1.357 122.047 120.570 0.200 0.000 2.846 203 I HA 0.807 4.979 4.170 0.002 0.000 0.307 203 I C 0.274 176.553 176.117 0.270 0.000 1.053 203 I CA -0.419 61.049 61.300 0.281 0.000 1.050 203 I CB 1.888 40.156 38.000 0.447 0.000 1.239 203 I HN 1.175 nan 8.210 nan 0.000 0.439 204 S N 2.934 118.780 115.700 0.244 0.000 2.669 204 S HA 0.444 4.915 4.470 0.002 0.000 0.266 204 S C -0.914 173.870 174.600 0.307 0.000 1.149 204 S CA -1.078 57.302 58.200 0.300 0.000 0.842 204 S CB 1.442 64.762 63.200 0.201 0.000 1.160 204 S HN 0.460 nan 8.310 nan 0.000 0.487 205 K N 0.602 121.194 120.400 0.320 0.000 2.188 205 K HA 0.318 4.639 4.320 0.002 0.000 0.246 205 K C -0.053 176.675 176.600 0.213 0.000 1.026 205 K CA 0.733 57.203 56.287 0.303 0.000 0.871 205 K CB -0.203 32.438 32.500 0.234 0.000 1.042 205 K HN 0.704 nan 8.250 nan 0.000 0.509 206 D N -1.571 118.965 120.400 0.225 0.000 3.587 206 D HA -0.214 4.428 4.640 0.002 0.000 0.199 206 D C 0.518 176.661 176.300 -0.260 0.000 1.393 206 D CA 2.374 56.414 54.000 0.066 0.000 2.278 206 D CB -1.181 39.620 40.800 0.002 0.000 1.271 206 D HN 0.872 nan 8.370 nan 0.000 0.427 207 G N -1.263 107.149 108.800 -0.646 0.000 2.357 207 G HA2 0.232 4.193 3.960 0.002 0.000 0.289 207 G HA3 0.232 4.193 3.960 0.002 0.000 0.289 207 G C -1.445 172.816 174.900 -1.066 0.000 1.302 207 G CA -0.437 43.516 45.100 -1.912 0.000 0.936 207 G HN 0.503 nan 8.290 nan 0.000 0.513 208 L N 0.420 120.913 121.223 -1.217 0.000 2.593 208 L HA 0.301 4.642 4.340 0.002 0.000 0.287 208 L C 0.023 176.761 176.870 -0.220 0.000 1.243 208 L CA 0.319 54.858 54.840 -0.502 0.000 0.890 208 L CB -0.039 41.764 42.059 -0.427 0.000 1.134 208 L HN 0.379 nan 8.230 nan 0.000 0.502 209 I N 5.900 126.445 120.570 -0.041 0.000 2.437 209 I HA 0.241 4.412 4.170 0.002 0.000 0.279 209 I C 0.099 176.272 176.117 0.092 0.000 1.028 209 I CA -0.685 60.624 61.300 0.015 0.000 1.142 209 I CB 1.137 39.136 38.000 -0.002 0.000 1.266 209 I HN 0.380 nan 8.210 nan 0.000 0.461 213 P HA 0.270 nan 4.420 nan 0.000 0.284 213 P C -0.703 176.629 177.300 0.054 0.000 1.292 213 P CA -0.331 62.858 63.100 0.148 0.000 0.800 213 P CB 1.129 32.865 31.700 0.059 0.000 1.188 214 H N -1.015 118.074 119.070 0.032 0.000 2.757 214 H HA 0.004 4.561 4.556 0.002 0.000 0.370 214 H C 0.628 175.923 175.328 -0.055 0.000 1.172 214 H CA 0.997 56.878 56.048 -0.278 0.000 1.426 214 H CB -0.036 29.301 29.762 -0.708 0.000 1.438 214 H HN 0.631 nan 8.280 nan 0.000 0.612 215 Y N -1.274 119.200 120.300 0.289 0.000 3.299 215 Y HA -0.389 4.162 4.550 0.002 0.000 0.448 215 Y C 1.771 177.895 175.900 0.372 0.000 1.224 215 Y CA 1.296 59.613 58.100 0.362 0.000 2.431 215 Y CB -1.396 37.231 38.460 0.278 0.000 0.866 215 Y HN 0.548 nan 8.280 nan 0.000 0.499 216 D N 0.670 121.319 120.400 0.415 0.000 2.149 216 D HA -0.096 4.545 4.640 0.002 0.000 0.198 216 D C 1.787 178.288 176.300 0.335 0.000 0.990 216 D CA 2.035 56.242 54.000 0.345 0.000 0.839 216 D CB -0.091 40.926 40.800 0.361 0.000 0.948 216 D HN 0.543 nan 8.370 nan 0.000 0.460 217 L N -2.140 119.286 121.223 0.339 0.000 3.076 217 L HA 0.502 4.843 4.340 0.002 0.000 0.271 217 L C 0.311 177.402 176.870 0.367 0.000 1.152 217 L CA -0.243 54.810 54.840 0.355 0.000 0.996 217 L CB 0.762 42.974 42.059 0.254 0.000 1.453 217 L HN -0.100 nan 8.230 nan 0.000 0.571 218 A N 0.088 122.958 122.820 0.084 0.000 2.610 218 A HA 0.740 5.061 4.320 0.002 0.000 0.291 218 A C -2.848 174.349 177.584 -0.645 0.000 1.086 218 A CA -1.031 50.663 52.037 -0.572 0.000 0.677 218 A CB 1.044 19.769 19.000 -0.458 0.000 1.278 218 A HN -0.225 nan 8.150 nan 0.000 0.414 219 P HA 0.035 nan 4.420 nan 0.000 0.272 219 P C 0.280 177.470 177.300 -0.183 0.000 1.223 219 P CA 0.247 63.173 63.100 -0.290 0.000 0.784 219 P CB 0.440 32.008 31.700 -0.221 0.000 0.923 220 Y N 3.531 123.646 120.300 -0.308 0.000 2.062 220 Y HA -0.339 4.212 4.550 0.002 0.000 0.273 220 Y C 2.562 178.371 175.900 -0.153 0.000 1.206 220 Y CA 2.916 60.772 58.100 -0.407 0.000 1.125 220 Y CB -1.381 36.743 38.460 -0.560 0.000 0.951 220 Y HN 0.492 nan 8.280 nan 0.000 0.501 221 A N -1.404 121.529 122.820 0.188 0.000 2.245 221 A HA -0.180 4.141 4.320 0.002 0.000 0.217 221 A C 2.247 179.820 177.584 -0.018 0.000 1.171 221 A CA 1.865 53.981 52.037 0.132 0.000 0.688 221 A CB -0.852 18.196 19.000 0.079 0.000 0.781 221 A HN 0.488 nan 8.150 nan 0.000 0.479 222 S N -1.465 114.162 115.700 -0.122 0.000 2.524 222 S HA 0.421 4.893 4.470 0.002 0.000 0.216 222 S C 1.093 175.569 174.600 -0.206 0.000 0.987 222 S CA 0.680 58.751 58.200 -0.215 0.000 0.909 222 S CB -0.195 62.790 63.200 -0.359 0.000 0.781 222 S HN 1.673 nan 8.310 nan 0.000 0.521 226 E N 0.731 120.623 120.200 -0.515 0.000 2.367 226 E HA 0.735 5.086 4.350 0.002 0.000 0.273 226 E C -1.524 174.600 176.600 -0.794 0.000 0.903 226 E CA -0.644 55.516 56.400 -0.400 0.000 0.764 226 E CB 1.992 31.559 29.700 -0.221 0.000 1.252 226 E HN 0.239 nan 8.360 nan 0.000 0.446 227 F N 0.589 120.594 119.950 0.092 0.000 2.653 227 F HA 0.235 4.764 4.527 0.002 0.000 0.327 227 F C -0.606 175.188 175.800 -0.009 0.000 1.195 227 F CA -0.793 57.237 58.000 0.049 0.000 0.993 227 F CB 1.506 40.545 39.000 0.065 0.000 1.259 227 F HN 0.108 nan 8.300 nan 0.000 0.478 228 V N 5.248 125.231 119.914 0.114 0.000 2.339 228 V HA 0.246 4.368 4.120 0.002 0.000 0.261 228 V C -0.019 176.056 176.094 -0.031 0.000 1.058 228 V CA -0.332 61.966 62.300 -0.004 0.000 0.897 228 V CB 0.423 32.229 31.823 -0.029 0.000 1.052 228 V HN 0.436 nan 8.190 nan 0.000 0.480 229 I N 8.637 129.146 120.570 -0.100 0.000 2.278 229 I HA 0.298 4.469 4.170 0.002 0.000 0.296 229 I C -2.031 173.954 176.117 -0.221 0.000 1.121 229 I CA -2.133 59.092 61.300 -0.125 0.000 1.267 229 I CB 0.527 38.443 38.000 -0.140 0.000 1.447 229 I HN 0.405 nan 8.210 nan 0.000 0.509 230 P HA -0.142 nan 4.420 nan 0.000 0.264 230 P C 0.391 177.639 177.300 -0.087 0.000 1.173 230 P CA 0.483 63.509 63.100 -0.123 0.000 0.761 230 P CB 0.357 32.048 31.700 -0.015 0.000 0.794 231 W N 2.447 123.755 121.300 0.014 0.000 2.333 231 W HA -0.267 4.394 4.660 0.002 0.000 0.316 231 W C 2.402 178.933 176.519 0.020 0.000 1.215 231 W CA 1.217 58.565 57.345 0.006 0.000 1.278 231 W CB -0.976 28.475 29.460 -0.015 0.000 1.154 231 W HN 0.463 nan 8.180 nan 0.000 0.486 232 N N 1.359 120.220 118.700 0.269 0.000 2.089 232 N HA -0.254 4.488 4.740 0.002 0.000 0.198 232 N C 1.560 177.158 175.510 0.148 0.000 1.017 232 N CA 2.675 55.822 53.050 0.162 0.000 0.880 232 N CB -1.702 36.851 38.487 0.111 0.000 1.042 232 N HN 0.317 nan 8.380 nan 0.000 0.446 233 V N -0.983 119.013 119.914 0.136 0.000 3.444 233 V HA 0.095 4.216 4.120 0.002 0.000 0.271 233 V C 1.792 178.021 176.094 0.224 0.000 1.188 233 V CA 1.123 63.505 62.300 0.137 0.000 1.168 233 V CB -0.967 30.902 31.823 0.077 0.000 0.810 233 V HN 0.573 nan 8.190 nan 0.000 0.500 234 I N -2.452 118.279 120.570 0.267 0.000 4.765 234 I HA 0.319 4.491 4.170 0.002 0.000 0.349 234 I C 1.673 178.045 176.117 0.425 0.000 1.278 234 I CA 0.425 61.970 61.300 0.409 0.000 1.331 234 I CB -0.101 38.028 38.000 0.215 0.000 1.570 234 I HN 0.256 nan 8.210 nan 0.000 0.538 235 E N 2.490 122.862 120.200 0.287 0.000 2.510 235 E HA -0.168 4.184 4.350 0.002 0.000 0.202 235 E C 1.119 177.753 176.600 0.056 0.000 1.072 235 E CA 0.813 57.312 56.400 0.166 0.000 0.883 235 E CB -0.317 29.429 29.700 0.077 0.000 0.818 235 E HN 0.503 nan 8.360 nan 0.000 0.548 236 K N 0.464 120.858 120.400 -0.010 0.000 2.167 236 K HA 0.012 4.334 4.320 0.002 0.000 0.203 236 K C 0.897 177.285 176.600 -0.353 0.000 1.052 236 K CA 0.850 56.964 56.287 -0.288 0.000 0.956 236 K CB -0.131 32.021 32.500 -0.580 0.000 0.735 236 K HN 0.192 nan 8.250 nan 0.000 0.451 237 F N 0.412 120.386 119.950 0.040 0.000 2.692 237 F HA 0.236 4.764 4.527 0.002 0.000 0.303 237 F C 0.693 176.521 175.800 0.048 0.000 1.114 237 F CA -0.838 57.190 58.000 0.046 0.000 1.361 237 F CB -0.547 38.493 39.000 0.066 0.000 1.063 237 F HN -0.116 nan 8.300 nan 0.000 0.550 238 L N 0.000 121.321 121.223 0.164 0.000 2.949 238 L HA 0.000 4.341 4.340 0.002 0.000 0.249 238 L CA 0.000 54.898 54.840 0.096 0.000 0.813 238 L CB 0.000 42.076 42.059 0.028 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502