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 1v5w_1_B DATA FIRST_RESID 83 DATA SEQUENCE PGFLTAFEYS EKRKMVFHIT TGSQEFDKLL GGGIESMAIT EAFGEFRTGK DATA SEQUENCE TQLSHTLCVT AQLPGAGGYP GGKIIFIDTE NTFRPDRLRD IADRFNVDHD DATA SEQUENCE AVLDNVLYAR AYTSEHQMEL LDYVAAKFHE EAGIFKLLII DSIMALFRVD DATA SEQUENCE FSGRGELAER QQKLAQMLSR LQKISEEYNV AVFVTNQMXX XXXXXXXXXX DATA SEQUENCE XXXXXXXGHI LAHASTTRIS LRKGRGELRI AKIYDSPEMP ENEATFAITA DATA SEQUENCE GGIGDAKE 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 83 P HA 0.000 nan 4.420 nan 0.000 0.216 83 P C 0.000 177.158 177.300 -0.236 0.000 1.155 83 P CA 0.000 63.051 63.100 -0.081 0.000 0.800 83 P CB 0.000 31.779 31.700 0.131 0.000 0.726 84 G N 0.097 108.538 108.800 -0.598 0.000 3.028 84 G HA2 0.394 4.354 3.960 -0.000 0.000 0.205 84 G HA3 0.394 4.354 3.960 -0.000 0.000 0.205 84 G C -0.126 174.488 174.900 -0.478 0.000 1.182 84 G CA 0.523 45.292 45.100 -0.551 0.000 0.860 84 G HN 0.340 nan 8.290 nan 0.000 0.507 85 F N -2.131 117.821 119.950 0.003 0.000 2.741 85 F HA 0.647 5.174 4.527 -0.000 0.000 0.311 85 F C -0.713 175.094 175.800 0.011 0.000 1.149 85 F CA -3.123 54.876 58.000 -0.001 0.000 0.930 85 F CB 0.655 39.644 39.000 -0.019 0.000 1.312 85 F HN 0.011 nan 8.300 nan 0.000 0.450 86 L N -0.211 121.177 121.223 0.275 0.000 2.304 86 L HA 0.983 5.323 4.340 -0.000 0.000 0.268 86 L C 0.355 177.288 176.870 0.106 0.000 1.010 86 L CA -0.854 54.095 54.840 0.181 0.000 0.813 86 L CB 1.761 43.913 42.059 0.156 0.000 1.315 86 L HN 0.993 nan 8.230 nan 0.000 0.445 87 T N -1.624 112.997 114.554 0.111 0.000 2.766 87 T HA 0.413 4.763 4.350 -0.000 0.000 0.295 87 T C 1.165 175.935 174.700 0.116 0.000 1.024 87 T CA 0.102 62.256 62.100 0.091 0.000 1.018 87 T CB 1.166 70.119 68.868 0.142 0.000 1.002 87 T HN 0.885 nan 8.240 nan 0.000 0.532 88 A N 1.195 124.079 122.820 0.106 0.000 1.873 88 A HA 0.099 4.419 4.320 -0.000 0.000 0.215 88 A C 1.971 179.688 177.584 0.221 0.000 1.186 88 A CA 1.398 53.517 52.037 0.136 0.000 0.616 88 A CB -1.220 17.836 19.000 0.094 0.000 0.823 88 A HN 0.889 nan 8.150 nan 0.000 0.442 89 F N 1.183 121.176 119.950 0.071 0.000 2.010 89 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 89 F C 2.175 178.021 175.800 0.077 0.000 1.146 89 F CA 2.299 60.335 58.000 0.062 0.000 1.181 89 F CB -0.739 38.285 39.000 0.039 0.000 0.965 89 F HN 0.365 nan 8.300 nan 0.000 0.480 90 E N -1.363 118.856 120.200 0.032 0.000 2.284 90 E HA -0.313 4.037 4.350 -0.000 0.000 0.200 90 E C 1.920 178.489 176.600 -0.052 0.000 1.008 90 E CA 1.603 57.949 56.400 -0.091 0.000 0.829 90 E CB -0.541 29.210 29.700 0.084 0.000 0.744 90 E HN 0.657 nan 8.360 nan 0.000 0.491 91 Y N 0.514 120.758 120.300 -0.093 0.000 2.231 91 Y HA -0.052 4.498 4.550 -0.000 0.000 0.294 91 Y C 2.577 178.417 175.900 -0.101 0.000 1.120 91 Y CA 1.352 59.411 58.100 -0.068 0.000 1.141 91 Y CB -0.214 38.230 38.460 -0.026 0.000 1.022 91 Y HN -0.136 nan 8.280 nan 0.000 0.523 92 S N 0.023 115.676 115.700 -0.077 0.000 2.500 92 S HA -0.140 4.330 4.470 -0.000 0.000 0.239 92 S C 1.840 176.277 174.600 -0.272 0.000 0.989 92 S CA 0.965 59.062 58.200 -0.172 0.000 0.951 92 S CB -0.425 62.750 63.200 -0.042 0.000 0.759 92 S HN 0.515 nan 8.310 nan 0.000 0.523 93 E N 0.835 120.819 120.200 -0.359 0.000 2.072 93 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 93 E C 1.922 178.375 176.600 -0.244 0.000 0.985 93 E CA 1.011 57.194 56.400 -0.361 0.000 0.801 93 E CB -0.059 29.402 29.700 -0.398 0.000 0.750 93 E HN 0.336 nan 8.360 nan 0.000 0.452 94 K N 0.421 120.656 120.400 -0.274 0.000 2.031 94 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 94 K C 1.992 178.438 176.600 -0.256 0.000 1.049 94 K CA 0.612 56.748 56.287 -0.252 0.000 0.939 94 K CB -0.205 32.118 32.500 -0.295 0.000 0.717 94 K HN -0.071 nan 8.250 nan 0.000 0.438 95 R N 0.882 121.161 120.500 -0.369 0.000 2.316 95 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 95 R C 0.981 177.204 176.300 -0.130 0.000 1.137 95 R CA 0.755 56.697 56.100 -0.264 0.000 1.012 95 R CB 0.017 30.153 30.300 -0.273 0.000 0.859 95 R HN 0.061 nan 8.270 nan 0.000 0.474 96 K N -0.187 120.145 120.400 -0.113 0.000 2.525 96 K HA 0.037 4.357 4.320 -0.000 0.000 0.192 96 K C 1.037 177.634 176.600 -0.005 0.000 1.029 96 K CA 0.492 56.748 56.287 -0.053 0.000 1.029 96 K CB 0.363 32.827 32.500 -0.060 0.000 0.814 96 K HN 0.114 nan 8.250 nan 0.000 0.503 97 M N 0.331 119.931 119.600 -0.001 0.000 2.404 97 M HA 0.124 4.604 4.480 -0.000 0.000 0.271 97 M C 0.104 176.508 176.300 0.173 0.000 1.128 97 M CA -0.403 54.954 55.300 0.095 0.000 0.982 97 M CB -0.230 32.411 32.600 0.068 0.000 1.445 97 M HN -0.376 nan 8.290 nan 0.000 0.495 98 V N 3.396 123.341 119.914 0.052 0.000 2.470 98 V HA 0.223 4.343 4.120 -0.000 0.000 0.276 98 V C -0.327 175.819 176.094 0.086 0.000 1.040 98 V CA -0.187 62.087 62.300 -0.044 0.000 1.008 98 V CB -0.396 31.395 31.823 -0.053 0.000 0.990 98 V HN 0.361 nan 8.190 nan 0.000 0.477 99 F N 2.466 122.455 119.950 0.066 0.000 2.576 99 F HA 0.664 5.191 4.527 -0.000 0.000 0.313 99 F C -0.280 175.568 175.800 0.080 0.000 1.078 99 F CA -1.099 56.950 58.000 0.081 0.000 0.921 99 F CB 1.130 40.134 39.000 0.006 0.000 1.232 99 F HN 0.443 nan 8.300 nan 0.000 0.459 100 H N 2.822 121.861 119.070 -0.053 0.000 2.463 100 H HA 0.597 5.152 4.556 -0.000 0.000 0.332 100 H C -0.744 174.475 175.328 -0.183 0.000 1.127 100 H CA -0.921 55.032 56.048 -0.158 0.000 1.238 100 H CB 2.536 32.230 29.762 -0.112 0.000 1.478 100 H HN 0.509 nan 8.280 nan 0.000 0.499 101 I N 2.159 122.646 120.570 -0.139 0.000 2.355 101 I HA 0.023 4.193 4.170 -0.000 0.000 0.288 101 I C 0.697 176.733 176.117 -0.134 0.000 0.999 101 I CA -0.413 60.780 61.300 -0.178 0.000 1.163 101 I CB 1.793 39.665 38.000 -0.214 0.000 1.316 101 I HN 0.538 nan 8.210 nan 0.000 0.454 102 T N 3.566 118.093 114.554 -0.045 0.000 2.934 102 T HA -0.037 4.312 4.350 -0.000 0.000 0.306 102 T C 1.523 176.150 174.700 -0.122 0.000 1.042 102 T CA 0.489 62.562 62.100 -0.044 0.000 1.145 102 T CB 0.501 69.409 68.868 0.067 0.000 0.982 102 T HN 0.879 nan 8.240 nan 0.000 0.544 103 T N 1.919 116.354 114.554 -0.197 0.000 3.023 103 T HA 0.214 4.564 4.350 -0.000 0.000 0.266 103 T C 1.718 176.378 174.700 -0.067 0.000 1.093 103 T CA 0.937 62.867 62.100 -0.283 0.000 1.129 103 T CB -0.360 68.198 68.868 -0.517 0.000 0.899 103 T HN 1.361 nan 8.240 nan 0.000 0.491 104 G N 0.331 109.157 108.800 0.043 0.000 2.157 104 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.248 104 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.248 104 G C 0.164 175.153 174.900 0.149 0.000 0.979 104 G CA 0.251 45.453 45.100 0.170 0.000 0.650 104 G HN 1.184 nan 8.290 nan 0.000 0.529 105 S N -0.177 115.598 115.700 0.126 0.000 2.774 105 S HA 0.540 5.010 4.470 -0.000 0.000 0.297 105 S C 1.227 175.931 174.600 0.173 0.000 1.143 105 S CA 0.349 58.658 58.200 0.182 0.000 1.090 105 S CB 1.122 64.477 63.200 0.259 0.000 1.019 105 S HN 0.337 nan 8.310 nan 0.000 0.482 106 Q N 2.650 122.530 119.800 0.134 0.000 2.062 106 Q HA -0.213 4.127 4.340 -0.000 0.000 0.209 106 Q C 1.466 177.550 176.000 0.139 0.000 0.996 106 Q CA 1.961 57.831 55.803 0.111 0.000 0.859 106 Q CB -0.181 28.608 28.738 0.084 0.000 0.920 106 Q HN 0.842 nan 8.270 nan 0.000 0.415 107 E N -0.331 119.965 120.200 0.161 0.000 2.409 107 E HA -0.125 4.224 4.350 -0.000 0.000 0.198 107 E C 1.427 178.179 176.600 0.253 0.000 1.024 107 E CA 0.264 56.765 56.400 0.168 0.000 0.861 107 E CB 0.015 29.800 29.700 0.142 0.000 0.788 107 E HN 0.375 nan 8.360 nan 0.000 0.521 108 F N 0.569 120.561 119.950 0.071 0.000 2.220 108 F HA -0.112 4.415 4.527 -0.000 0.000 0.290 108 F C 1.688 177.491 175.800 0.005 0.000 1.080 108 F CA 0.235 58.254 58.000 0.031 0.000 1.318 108 F CB 0.351 39.297 39.000 -0.090 0.000 1.063 108 F HN -0.041 nan 8.300 nan 0.000 0.498 109 D N 0.828 121.299 120.400 0.118 0.000 2.221 109 D HA -0.209 4.430 4.640 -0.000 0.000 0.204 109 D C 1.876 178.210 176.300 0.057 0.000 0.982 109 D CA 1.007 55.003 54.000 -0.008 0.000 0.857 109 D CB -0.312 40.495 40.800 0.011 0.000 0.934 109 D HN 0.320 nan 8.370 nan 0.000 0.475 110 K N 0.534 120.998 120.400 0.107 0.000 2.148 110 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 110 K C 2.254 178.915 176.600 0.103 0.000 1.050 110 K CA 0.323 56.667 56.287 0.095 0.000 0.942 110 K CB 0.007 32.563 32.500 0.093 0.000 0.724 110 K HN 0.092 nan 8.250 nan 0.000 0.446 111 L N 0.575 121.888 121.223 0.150 0.000 2.131 111 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 111 L C 1.318 178.246 176.870 0.096 0.000 1.092 111 L CA 0.578 55.507 54.840 0.148 0.000 0.759 111 L CB -0.092 42.113 42.059 0.244 0.000 0.903 111 L HN 0.190 nan 8.230 nan 0.000 0.435 112 L N -0.630 120.628 121.223 0.057 0.000 2.607 112 L HA 0.267 4.607 4.340 -0.000 0.000 0.228 112 L C 1.394 178.294 176.870 0.051 0.000 1.123 112 L CA 0.201 55.034 54.840 -0.011 0.000 0.890 112 L CB -1.127 40.851 42.059 -0.135 0.000 1.103 112 L HN 0.223 nan 8.230 nan 0.000 0.468 113 G N 0.562 109.413 108.800 0.085 0.000 2.393 113 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.299 113 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.299 113 G C 1.028 176.055 174.900 0.212 0.000 0.990 113 G CA 0.762 45.929 45.100 0.112 0.000 1.118 113 G HN 0.817 nan 8.290 nan 0.000 0.513 114 G N -2.189 106.720 108.800 0.183 0.000 2.901 114 G HA2 0.511 4.471 3.960 -0.000 0.000 0.194 114 G HA3 0.511 4.471 3.960 -0.000 0.000 0.194 114 G C 1.405 176.378 174.900 0.121 0.000 1.020 114 G CA 0.937 46.178 45.100 0.235 0.000 0.787 114 G HN 2.833 nan 8.290 nan 0.000 0.477 115 G N 0.194 108.986 108.800 -0.014 0.000 2.395 115 G HA2 0.228 4.188 3.960 -0.000 0.000 0.201 115 G HA3 0.228 4.188 3.960 -0.000 0.000 0.201 115 G C -0.398 174.310 174.900 -0.320 0.000 1.206 115 G CA -0.172 44.791 45.100 -0.229 0.000 1.210 115 G HN 0.981 nan 8.290 nan 0.000 0.557 116 I N 2.232 122.587 120.570 -0.358 0.000 2.754 116 I HA 0.433 4.603 4.170 -0.000 0.000 0.285 116 I C 0.860 176.716 176.117 -0.435 0.000 1.166 116 I CA 0.130 61.212 61.300 -0.364 0.000 1.417 116 I CB 1.012 38.802 38.000 -0.350 0.000 1.382 116 I HN 0.786 nan 8.210 nan 0.000 0.588 117 E N 2.862 122.787 120.200 -0.458 0.000 2.264 117 E HA 0.481 4.831 4.350 -0.000 0.000 0.260 117 E C -0.939 175.354 176.600 -0.511 0.000 0.961 117 E CA -0.570 55.470 56.400 -0.601 0.000 0.834 117 E CB 1.881 31.240 29.700 -0.569 0.000 1.230 117 E HN 0.573 nan 8.360 nan 0.000 0.412 118 S N 1.327 116.658 115.700 -0.615 0.000 2.722 118 S HA 0.360 4.830 4.470 -0.000 0.000 0.292 118 S C 0.047 174.463 174.600 -0.305 0.000 1.135 118 S CA -0.266 57.589 58.200 -0.575 0.000 1.003 118 S CB 0.343 62.933 63.200 -1.017 0.000 1.067 118 S HN 0.756 nan 8.310 nan 0.000 0.546 119 M N 0.351 119.844 119.600 -0.179 0.000 2.249 119 M HA -0.228 4.252 4.480 -0.000 0.000 0.198 119 M C -0.338 175.907 176.300 -0.092 0.000 0.394 119 M CA 0.837 56.086 55.300 -0.086 0.000 0.427 119 M CB -2.134 30.417 32.600 -0.082 0.000 1.307 119 M HN 0.735 nan 8.290 nan 0.000 0.924 120 A N 0.724 123.482 122.820 -0.104 0.000 2.534 120 A HA 0.644 4.964 4.320 -0.000 0.000 0.300 120 A C -0.440 177.090 177.584 -0.090 0.000 1.054 120 A CA -0.758 51.218 52.037 -0.102 0.000 0.858 120 A CB 0.929 19.848 19.000 -0.135 0.000 1.333 120 A HN 0.363 nan 8.150 nan 0.000 0.391 121 I N 2.446 122.974 120.570 -0.071 0.000 2.471 121 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 121 I C 0.237 176.329 176.117 -0.042 0.000 1.079 121 I CA 0.310 61.576 61.300 -0.056 0.000 1.398 121 I CB 1.385 39.348 38.000 -0.061 0.000 1.403 121 I HN 0.604 nan 8.210 nan 0.000 0.530 122 T N 6.115 120.668 114.554 -0.002 0.000 2.779 122 T HA 0.258 4.608 4.350 -0.000 0.000 0.280 122 T C -0.271 174.463 174.700 0.055 0.000 0.987 122 T CA -0.545 61.585 62.100 0.050 0.000 0.966 122 T CB 1.499 70.425 68.868 0.098 0.000 0.933 122 T HN 0.568 nan 8.240 nan 0.000 0.442 123 E N 1.659 121.885 120.200 0.043 0.000 2.212 123 E HA 0.664 5.014 4.350 -0.000 0.000 0.270 123 E C -1.084 175.567 176.600 0.086 0.000 0.956 123 E CA -1.010 55.395 56.400 0.008 0.000 0.825 123 E CB 1.108 30.841 29.700 0.055 0.000 1.167 123 E HN 0.670 nan 8.360 nan 0.000 0.400 124 A N 4.260 127.080 122.820 -0.000 0.000 2.328 124 A HA 0.405 4.725 4.320 -0.000 0.000 0.318 124 A C -1.387 176.289 177.584 0.154 0.000 1.347 124 A CA -0.524 51.572 52.037 0.098 0.000 0.842 124 A CB -0.019 18.941 19.000 -0.066 0.000 1.148 124 A HN 0.495 nan 8.150 nan 0.000 0.499 125 F N 1.939 121.895 119.950 0.010 0.000 2.410 125 F HA 0.615 5.142 4.527 -0.000 0.000 0.348 125 F C 0.986 176.799 175.800 0.022 0.000 1.106 125 F CA 0.508 58.495 58.000 -0.022 0.000 1.163 125 F CB 1.779 40.737 39.000 -0.069 0.000 1.129 125 F HN 0.712 nan 8.300 nan 0.000 0.516 126 G N 2.975 111.759 108.800 -0.027 0.000 2.682 126 G HA2 0.334 4.294 3.960 -0.000 0.000 0.303 126 G HA3 0.334 4.294 3.960 -0.000 0.000 0.303 126 G C -1.621 173.281 174.900 0.004 0.000 1.341 126 G CA -0.578 44.542 45.100 0.034 0.000 0.784 126 G HN 0.413 nan 8.290 nan 0.000 0.497 127 E N -0.972 119.260 120.200 0.053 0.000 2.254 127 E HA 0.401 4.751 4.350 -0.000 0.000 0.258 127 E C 0.626 177.308 176.600 0.137 0.000 1.033 127 E CA -0.907 55.545 56.400 0.087 0.000 0.893 127 E CB 1.638 31.392 29.700 0.090 0.000 1.204 127 E HN 0.150 nan 8.360 nan 0.000 0.425 128 F N 1.291 121.233 119.950 -0.012 0.000 2.087 128 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 128 F C 1.352 177.156 175.800 0.007 0.000 1.100 128 F CA 1.609 59.604 58.000 -0.008 0.000 1.226 128 F CB 0.282 39.279 39.000 -0.004 0.000 0.983 128 F HN 0.140 nan 8.300 nan 0.000 0.479 129 R N 1.050 121.661 120.500 0.185 0.000 2.666 129 R HA 0.275 4.615 4.340 -0.000 0.000 0.275 129 R C -0.564 175.787 176.300 0.085 0.000 1.266 129 R CA -0.022 56.138 56.100 0.099 0.000 1.401 129 R CB 0.163 30.534 30.300 0.117 0.000 1.145 129 R HN 0.037 nan 8.270 nan 0.000 0.581 130 T N -0.811 113.786 114.554 0.073 0.000 2.945 130 T HA 0.316 4.666 4.350 -0.000 0.000 0.286 130 T C 1.355 176.134 174.700 0.132 0.000 1.025 130 T CA -0.454 61.706 62.100 0.101 0.000 1.039 130 T CB 1.956 70.879 68.868 0.092 0.000 1.068 130 T HN 0.547 nan 8.240 nan 0.000 0.497 131 G N 0.604 109.518 108.800 0.190 0.000 2.813 131 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.209 131 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.209 131 G C 1.408 176.461 174.900 0.254 0.000 1.150 131 G CA 0.156 45.398 45.100 0.237 0.000 0.785 131 G HN 0.798 nan 8.290 nan 0.000 0.535 132 K N 0.221 120.762 120.400 0.236 0.000 2.107 132 K HA -0.186 4.134 4.320 -0.000 0.000 0.211 132 K C 2.023 178.763 176.600 0.233 0.000 1.049 132 K CA 1.903 58.338 56.287 0.247 0.000 0.927 132 K CB -1.039 31.532 32.500 0.118 0.000 0.714 132 K HN 0.119 nan 8.250 nan 0.000 0.452 133 T N 1.286 115.949 114.554 0.182 0.000 2.821 133 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 133 T C 1.947 176.820 174.700 0.289 0.000 1.046 133 T CA 1.243 63.462 62.100 0.199 0.000 1.139 133 T CB -0.054 68.917 68.868 0.171 0.000 0.871 133 T HN 0.301 nan 8.240 nan 0.000 0.454 134 Q N 0.661 120.641 119.800 0.300 0.000 2.020 134 Q HA 0.089 4.429 4.340 -0.000 0.000 0.198 134 Q C 2.468 178.671 176.000 0.339 0.000 0.974 134 Q CA 0.813 56.828 55.803 0.353 0.000 0.829 134 Q CB -0.772 28.117 28.738 0.251 0.000 0.894 134 Q HN 0.448 nan 8.270 nan 0.000 0.433 135 L N 1.075 122.463 121.223 0.275 0.000 2.013 135 L HA -0.241 4.098 4.340 -0.000 0.000 0.212 135 L C 2.296 179.281 176.870 0.191 0.000 1.073 135 L CA 1.406 56.366 54.840 0.201 0.000 0.753 135 L CB -0.306 41.880 42.059 0.211 0.000 0.890 135 L HN 0.136 nan 8.230 nan 0.000 0.432 136 S N -0.753 115.133 115.700 0.310 0.000 2.381 136 S HA -0.315 4.155 4.470 -0.000 0.000 0.230 136 S C 1.576 176.319 174.600 0.239 0.000 1.052 136 S CA 2.039 60.432 58.200 0.322 0.000 1.068 136 S CB -0.769 62.633 63.200 0.337 0.000 0.918 136 S HN 0.660 nan 8.310 nan 0.000 0.448 137 H N 1.067 120.321 119.070 0.308 0.000 2.326 137 H HA -0.021 4.535 4.556 -0.000 0.000 0.301 137 H C 2.584 177.973 175.328 0.102 0.000 1.081 137 H CA 1.650 57.821 56.048 0.206 0.000 1.334 137 H CB -0.917 28.932 29.762 0.145 0.000 1.385 137 H HN 0.302 nan 8.280 nan 0.000 0.504 138 T N 1.542 116.209 114.554 0.190 0.000 2.594 138 T HA -0.249 4.101 4.350 -0.000 0.000 0.266 138 T C 2.039 176.713 174.700 -0.043 0.000 1.070 138 T CA 1.815 63.941 62.100 0.043 0.000 1.166 138 T CB -0.592 68.301 68.868 0.041 0.000 0.862 138 T HN 0.222 nan 8.240 nan 0.000 0.436 139 L N 0.256 121.452 121.223 -0.046 0.000 2.275 139 L HA -0.032 4.308 4.340 -0.000 0.000 0.215 139 L C 2.856 179.730 176.870 0.007 0.000 1.119 139 L CA 0.424 55.215 54.840 -0.082 0.000 0.790 139 L CB -0.861 41.089 42.059 -0.182 0.000 0.919 139 L HN 0.392 nan 8.230 nan 0.000 0.443 140 C N -0.816 118.537 119.300 0.089 0.000 2.409 140 C HA -0.107 4.353 4.460 -0.000 0.000 0.284 140 C C 2.575 177.611 174.990 0.076 0.000 1.354 140 C CA 0.669 59.771 59.018 0.141 0.000 1.787 140 C CB -0.602 27.270 27.740 0.220 0.000 1.900 140 C HN 0.394 nan 8.230 nan 0.000 0.520 141 V N 0.047 119.955 119.914 -0.010 0.000 2.735 141 V HA -0.064 4.056 4.120 -0.000 0.000 0.234 141 V C 2.556 178.574 176.094 -0.127 0.000 1.121 141 V CA 1.842 64.089 62.300 -0.088 0.000 1.160 141 V CB -1.474 30.225 31.823 -0.207 0.000 0.908 141 V HN 0.520 nan 8.190 nan 0.000 0.495 142 T N 1.209 115.616 114.554 -0.245 0.000 2.731 142 T HA -0.358 3.992 4.350 -0.000 0.000 0.263 142 T C 1.532 176.272 174.700 0.066 0.000 1.033 142 T CA 2.060 64.079 62.100 -0.134 0.000 1.160 142 T CB -0.905 67.914 68.868 -0.083 0.000 0.849 142 T HN 0.642 nan 8.240 nan 0.000 0.469 143 A N 0.741 123.614 122.820 0.088 0.000 2.215 143 A HA 0.172 4.492 4.320 -0.000 0.000 0.208 143 A C 1.946 179.655 177.584 0.208 0.000 1.296 143 A CA 0.703 52.887 52.037 0.244 0.000 0.918 143 A CB -0.622 18.477 19.000 0.165 0.000 0.806 143 A HN 0.811 nan 8.150 nan 0.000 0.490 144 Q N -1.110 118.747 119.800 0.095 0.000 2.279 144 Q HA 0.240 4.580 4.340 -0.000 0.000 0.261 144 Q C -0.426 175.560 176.000 -0.024 0.000 0.796 144 Q CA -0.318 55.491 55.803 0.010 0.000 0.971 144 Q CB 0.396 29.140 28.738 0.010 0.000 1.179 144 Q HN 0.422 nan 8.270 nan 0.000 0.505 145 L N 3.690 124.932 121.223 0.032 0.000 2.361 145 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 145 L C -2.282 174.605 176.870 0.027 0.000 1.113 145 L CA -1.407 53.476 54.840 0.071 0.000 0.849 145 L CB -0.605 41.578 42.059 0.207 0.000 1.155 145 L HN -0.122 nan 8.230 nan 0.000 0.452 146 P HA 0.339 nan 4.420 nan 0.000 0.269 146 P C 0.189 177.507 177.300 0.030 0.000 1.215 146 P CA -0.036 62.988 63.100 -0.128 0.000 0.780 146 P CB 0.985 32.607 31.700 -0.131 0.000 0.898 147 G N -0.291 108.563 108.800 0.089 0.000 2.682 147 G HA2 0.574 4.534 3.960 -0.000 0.000 0.303 147 G HA3 0.574 4.534 3.960 -0.000 0.000 0.303 147 G C -1.030 173.952 174.900 0.136 0.000 1.341 147 G CA -0.285 44.902 45.100 0.145 0.000 0.784 147 G HN 0.546 nan 8.290 nan 0.000 0.497 148 A N -1.374 121.509 122.820 0.105 0.000 2.672 148 A HA 0.425 4.745 4.320 -0.000 0.000 0.232 148 A C 1.928 179.558 177.584 0.076 0.000 1.121 148 A CA 2.021 54.096 52.037 0.064 0.000 0.829 148 A CB -0.750 18.268 19.000 0.030 0.000 1.027 148 A HN 2.828 nan 8.150 nan 0.000 0.515 149 G N -0.419 108.399 108.800 0.030 0.000 2.233 149 G HA2 0.151 4.111 3.960 -0.000 0.000 0.270 149 G HA3 0.151 4.111 3.960 -0.000 0.000 0.270 149 G C 1.712 176.653 174.900 0.069 0.000 1.011 149 G CA 1.207 46.326 45.100 0.032 0.000 0.762 149 G HN 2.964 nan 8.290 nan 0.000 0.511 150 G N -1.520 107.314 108.800 0.056 0.000 2.338 150 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.296 150 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.296 150 G C 0.178 175.108 174.900 0.049 0.000 1.040 150 G CA 0.729 45.848 45.100 0.031 0.000 1.004 150 G HN 2.047 nan 8.290 nan 0.000 0.509 151 Y N 0.747 121.029 120.300 -0.029 0.000 2.393 151 Y HA 0.491 5.041 4.550 -0.000 0.000 0.338 151 Y C -0.975 174.862 175.900 -0.105 0.000 1.029 151 Y CA -2.347 55.705 58.100 -0.080 0.000 1.239 151 Y CB 1.269 39.722 38.460 -0.011 0.000 1.170 151 Y HN 0.090 nan 8.280 nan 0.000 0.515 152 P HA 0.149 nan 4.420 nan 0.000 0.212 152 P C -0.374 176.386 177.300 -0.899 0.000 1.180 152 P CA 1.873 64.590 63.100 -0.638 0.000 0.902 152 P CB 0.111 31.550 31.700 -0.434 0.000 0.778 153 G N -2.456 105.564 108.800 -1.300 0.000 2.402 153 G HA2 0.432 4.392 3.960 -0.000 0.000 0.666 153 G HA3 0.432 4.392 3.960 -0.000 0.000 0.666 153 G C -0.710 174.002 174.900 -0.314 0.000 1.402 153 G CA -0.596 44.031 45.100 -0.787 0.000 0.920 153 G HN 0.470 nan 8.290 nan 0.000 0.651 154 G N 0.282 109.048 108.800 -0.056 0.000 2.645 154 G HA2 0.733 4.693 3.960 -0.000 0.000 0.292 154 G HA3 0.733 4.693 3.960 -0.000 0.000 0.292 154 G C -0.509 174.417 174.900 0.043 0.000 1.415 154 G CA -0.691 44.384 45.100 -0.042 0.000 0.785 154 G HN 0.590 nan 8.290 nan 0.000 0.483 155 K N -0.850 119.543 120.400 -0.012 0.000 2.185 155 K HA 0.456 4.776 4.320 -0.000 0.000 0.245 155 K C -0.049 176.843 176.600 0.487 0.000 1.035 155 K CA 0.233 56.585 56.287 0.109 0.000 0.847 155 K CB 0.263 32.576 32.500 -0.312 0.000 1.056 155 K HN 0.428 nan 8.250 nan 0.000 0.518 156 I N -0.029 120.908 120.570 0.611 0.000 3.093 156 I HA 0.305 4.475 4.170 -0.000 0.000 0.308 156 I C -0.839 175.323 176.117 0.075 0.000 1.303 156 I CA -0.880 60.616 61.300 0.326 0.000 0.975 156 I CB 2.038 40.162 38.000 0.207 0.000 1.286 156 I HN 0.192 nan 8.210 nan 0.000 0.459 157 I N 3.102 123.591 120.570 -0.135 0.000 2.439 157 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 157 I C -1.255 174.792 176.117 -0.117 0.000 1.021 157 I CA -0.167 61.008 61.300 -0.209 0.000 1.091 157 I CB 1.613 39.358 38.000 -0.424 0.000 1.242 157 I HN 0.476 nan 8.210 nan 0.000 0.439 158 F N 7.493 127.317 119.950 -0.210 0.000 2.319 158 F HA 0.497 5.024 4.527 -0.000 0.000 0.356 158 F C 0.345 175.974 175.800 -0.285 0.000 1.100 158 F CA -0.557 57.293 58.000 -0.250 0.000 1.220 158 F CB 0.485 39.253 39.000 -0.387 0.000 1.506 158 F HN 0.282 nan 8.300 nan 0.000 0.512 159 I N 3.420 123.851 120.570 -0.232 0.000 2.517 159 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 159 I C -0.186 175.844 176.117 -0.146 0.000 1.106 159 I CA 0.283 61.429 61.300 -0.256 0.000 1.402 159 I CB 0.296 38.112 38.000 -0.307 0.000 1.399 159 I HN 0.366 nan 8.210 nan 0.000 0.535 160 D N 5.230 125.592 120.400 -0.064 0.000 2.472 160 D HA 0.121 4.761 4.640 -0.000 0.000 0.234 160 D C 1.160 177.449 176.300 -0.018 0.000 1.088 160 D CA -0.399 53.680 54.000 0.132 0.000 0.882 160 D CB 1.198 42.274 40.800 0.461 0.000 1.037 160 D HN 0.671 nan 8.370 nan 0.000 0.520 161 T N 0.787 115.312 114.554 -0.049 0.000 2.701 161 T HA -0.117 4.232 4.350 -0.000 0.000 0.263 161 T C 1.369 176.061 174.700 -0.013 0.000 1.040 161 T CA 0.752 62.808 62.100 -0.073 0.000 1.147 161 T CB -0.056 68.756 68.868 -0.093 0.000 0.865 161 T HN 0.270 nan 8.240 nan 0.000 0.426 162 E N 1.569 121.782 120.200 0.021 0.000 2.072 162 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 162 E C 0.922 177.572 176.600 0.085 0.000 0.985 162 E CA 1.007 57.431 56.400 0.041 0.000 0.801 162 E CB -0.321 29.399 29.700 0.033 0.000 0.750 162 E HN 0.667 nan 8.360 nan 0.000 0.452 163 N N -0.966 117.820 118.700 0.144 0.000 3.087 163 N HA -0.103 4.637 4.740 -0.000 0.000 0.246 163 N C -0.586 175.020 175.510 0.160 0.000 1.135 163 N CA 0.923 54.080 53.050 0.177 0.000 0.733 163 N CB -1.441 37.132 38.487 0.142 0.000 1.096 163 N HN 0.012 nan 8.380 nan 0.000 0.552 164 T N -0.338 114.333 114.554 0.195 0.000 3.132 164 T HA 0.198 4.548 4.350 -0.000 0.000 0.274 164 T C 0.169 175.018 174.700 0.249 0.000 1.011 164 T CA -0.374 61.829 62.100 0.172 0.000 0.899 164 T CB -0.189 68.772 68.868 0.156 0.000 1.089 164 T HN 0.385 nan 8.240 nan 0.000 0.543 165 F N 3.557 123.528 119.950 0.034 0.000 2.538 165 F HA 0.322 4.849 4.527 -0.000 0.000 0.371 165 F C 0.151 175.872 175.800 -0.131 0.000 1.087 165 F CA -0.537 57.401 58.000 -0.104 0.000 1.250 165 F CB 0.423 39.118 39.000 -0.508 0.000 1.110 165 F HN -0.234 nan 8.300 nan 0.000 0.570 166 R N 7.142 127.335 120.500 -0.511 0.000 2.487 166 R HA 0.199 4.539 4.340 -0.000 0.000 0.288 166 R C -2.283 173.496 176.300 -0.867 0.000 1.394 166 R CA -1.721 53.947 56.100 -0.720 0.000 1.155 166 R CB 0.925 30.950 30.300 -0.459 0.000 1.156 166 R HN 0.452 nan 8.270 nan 0.000 0.553 167 P HA -0.262 nan 4.420 nan 0.000 0.217 167 P C 1.143 178.208 177.300 -0.392 0.000 1.151 167 P CA 1.318 64.033 63.100 -0.641 0.000 0.849 167 P CB 0.289 31.681 31.700 -0.512 0.000 0.787 168 D N -0.727 119.454 120.400 -0.365 0.000 2.133 168 D HA -0.244 4.396 4.640 -0.000 0.000 0.195 168 D C 1.895 178.037 176.300 -0.263 0.000 0.997 168 D CA 1.219 55.056 54.000 -0.272 0.000 0.840 168 D CB -0.175 40.487 40.800 -0.230 0.000 0.947 168 D HN -0.074 nan 8.370 nan 0.000 0.452 169 R N 0.366 120.665 120.500 -0.334 0.000 2.120 169 R HA -0.019 4.320 4.340 -0.000 0.000 0.234 169 R C 2.565 178.743 176.300 -0.203 0.000 1.123 169 R CA 0.287 56.205 56.100 -0.304 0.000 0.975 169 R CB -0.860 29.125 30.300 -0.526 0.000 0.866 169 R HN 0.401 nan 8.270 nan 0.000 0.446 170 L N 0.496 121.605 121.223 -0.191 0.000 1.948 170 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 170 L C 2.531 179.359 176.870 -0.070 0.000 1.074 170 L CA 2.022 56.820 54.840 -0.070 0.000 0.753 170 L CB -0.708 41.335 42.059 -0.027 0.000 0.888 170 L HN 0.199 nan 8.230 nan 0.000 0.432 171 R N -0.099 120.315 120.500 -0.143 0.000 2.276 171 R HA -0.235 4.105 4.340 -0.000 0.000 0.243 171 R C 1.395 177.577 176.300 -0.197 0.000 1.161 171 R CA 2.027 57.969 56.100 -0.264 0.000 1.007 171 R CB -0.648 29.332 30.300 -0.533 0.000 0.867 171 R HN 0.311 nan 8.270 nan 0.000 0.472 172 D N -0.005 120.324 120.400 -0.119 0.000 2.323 172 D HA 0.111 4.751 4.640 -0.000 0.000 0.209 172 D C 1.570 177.890 176.300 0.034 0.000 0.973 172 D CA 0.608 54.578 54.000 -0.050 0.000 0.874 172 D CB 0.231 40.991 40.800 -0.068 0.000 0.930 172 D HN 0.337 nan 8.370 nan 0.000 0.521 173 I N -0.268 120.328 120.570 0.043 0.000 2.729 173 I HA 0.022 4.192 4.170 -0.000 0.000 0.256 173 I C 2.270 178.487 176.117 0.166 0.000 1.115 173 I CA 0.467 61.828 61.300 0.101 0.000 1.446 173 I CB -0.149 37.870 38.000 0.031 0.000 1.176 173 I HN -0.087 nan 8.210 nan 0.000 0.446 174 A N 0.826 123.721 122.820 0.124 0.000 2.054 174 A HA -0.303 4.017 4.320 -0.000 0.000 0.223 174 A C 1.830 179.558 177.584 0.239 0.000 1.169 174 A CA 2.227 54.366 52.037 0.170 0.000 0.655 174 A CB -0.698 18.425 19.000 0.204 0.000 0.812 174 A HN 0.409 nan 8.150 nan 0.000 0.462 175 D N -0.822 119.724 120.400 0.242 0.000 2.077 175 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 175 D C 2.025 178.438 176.300 0.188 0.000 0.989 175 D CA 1.319 55.441 54.000 0.202 0.000 0.831 175 D CB -0.401 40.507 40.800 0.180 0.000 0.979 175 D HN 0.488 nan 8.370 nan 0.000 0.449 176 R N -0.321 120.317 120.500 0.230 0.000 2.261 176 R HA -0.145 4.195 4.340 -0.000 0.000 0.236 176 R C 0.799 177.142 176.300 0.070 0.000 1.141 176 R CA 0.834 57.034 56.100 0.167 0.000 1.001 176 R CB -0.101 30.334 30.300 0.226 0.000 0.866 176 R HN 0.132 nan 8.270 nan 0.000 0.468 177 F N 0.502 120.478 119.950 0.043 0.000 2.698 177 F HA 0.271 4.798 4.527 -0.000 0.000 0.304 177 F C 0.006 175.819 175.800 0.022 0.000 1.108 177 F CA -0.841 57.180 58.000 0.034 0.000 1.263 177 F CB 0.115 39.140 39.000 0.041 0.000 1.013 177 F HN -0.089 nan 8.300 nan 0.000 0.532 178 N N 1.713 120.502 118.700 0.150 0.000 2.666 178 N HA -0.163 4.577 4.740 -0.000 0.000 0.274 178 N C -0.989 174.558 175.510 0.062 0.000 1.043 178 N CA 0.502 53.595 53.050 0.073 0.000 0.782 178 N CB -0.877 37.628 38.487 0.029 0.000 0.912 178 N HN 0.068 nan 8.380 nan 0.000 0.556 179 V N -0.075 119.875 119.914 0.060 0.000 2.971 179 V HA 0.212 4.332 4.120 -0.000 0.000 0.309 179 V C 0.277 176.344 176.094 -0.045 0.000 1.130 179 V CA -1.042 61.274 62.300 0.026 0.000 0.964 179 V CB 2.416 34.281 31.823 0.069 0.000 1.029 179 V HN 0.251 nan 8.190 nan 0.000 0.427 180 D N 1.813 122.174 120.400 -0.065 0.000 2.583 180 D HA -0.056 4.584 4.640 -0.000 0.000 0.232 180 D C 1.084 177.366 176.300 -0.030 0.000 1.128 180 D CA 0.685 54.622 54.000 -0.105 0.000 0.859 180 D CB 0.593 41.366 40.800 -0.045 0.000 1.169 180 D HN 0.592 nan 8.370 nan 0.000 0.481 181 H N 2.751 121.826 119.070 0.009 0.000 2.267 181 H HA -0.114 4.442 4.556 -0.000 0.000 0.302 181 H C 1.453 176.783 175.328 0.003 0.000 1.056 181 H CA 1.328 57.378 56.048 0.004 0.000 1.269 181 H CB -0.543 29.216 29.762 -0.004 0.000 1.385 181 H HN 0.629 nan 8.280 nan 0.000 0.501 182 D N 1.202 121.689 120.400 0.145 0.000 2.276 182 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 182 D C 1.898 178.234 176.300 0.059 0.000 1.004 182 D CA 1.174 55.220 54.000 0.076 0.000 0.898 182 D CB 0.045 40.875 40.800 0.050 0.000 0.906 182 D HN 0.373 nan 8.370 nan 0.000 0.457 183 A N 0.331 123.183 122.820 0.054 0.000 1.821 183 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 183 A C 2.677 180.293 177.584 0.053 0.000 1.214 183 A CA 1.956 54.017 52.037 0.039 0.000 0.608 183 A CB -1.102 17.910 19.000 0.022 0.000 0.862 183 A HN 0.141 nan 8.150 nan 0.000 0.448 184 V N 0.675 120.627 119.914 0.063 0.000 2.277 184 V HA -0.343 3.777 4.120 -0.000 0.000 0.255 184 V C 2.554 178.698 176.094 0.083 0.000 1.074 184 V CA 2.178 64.519 62.300 0.069 0.000 1.058 184 V CB -1.070 30.799 31.823 0.076 0.000 0.656 184 V HN 0.514 nan 8.190 nan 0.000 0.449 185 L N -0.275 120.995 121.223 0.078 0.000 2.017 185 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 185 L C 2.342 179.267 176.870 0.092 0.000 1.073 185 L CA 2.151 57.040 54.840 0.081 0.000 0.745 185 L CB -1.410 40.675 42.059 0.043 0.000 0.894 185 L HN 0.427 nan 8.230 nan 0.000 0.432 186 D N -0.186 120.257 120.400 0.072 0.000 2.384 186 D HA -0.159 4.481 4.640 -0.000 0.000 0.222 186 D C 1.638 177.983 176.300 0.074 0.000 0.976 186 D CA 0.487 54.527 54.000 0.067 0.000 0.915 186 D CB 0.068 40.894 40.800 0.043 0.000 0.896 186 D HN 0.235 nan 8.370 nan 0.000 0.523 187 N N -0.256 118.495 118.700 0.084 0.000 2.336 187 N HA -0.009 4.731 4.740 -0.000 0.000 0.189 187 N C -0.726 174.874 175.510 0.149 0.000 1.113 187 N CA 0.109 53.213 53.050 0.090 0.000 0.858 187 N CB 1.083 39.611 38.487 0.068 0.000 0.970 187 N HN -0.080 nan 8.380 nan 0.000 0.471 188 V N 2.117 122.137 119.914 0.176 0.000 2.531 188 V HA 0.336 4.456 4.120 -0.000 0.000 0.301 188 V C -0.356 175.878 176.094 0.234 0.000 1.034 188 V CA -0.866 61.563 62.300 0.216 0.000 0.865 188 V CB 2.734 34.686 31.823 0.216 0.000 0.995 188 V HN -0.018 nan 8.190 nan 0.000 0.424 189 L N 4.980 126.345 121.223 0.237 0.000 2.265 189 L HA 0.449 4.789 4.340 -0.000 0.000 0.288 189 L C -0.855 176.116 176.870 0.168 0.000 1.058 189 L CA -0.083 54.874 54.840 0.195 0.000 0.809 189 L CB 0.884 43.041 42.059 0.163 0.000 1.179 189 L HN 0.708 nan 8.230 nan 0.000 0.429 190 Y N 3.666 123.997 120.300 0.052 0.000 2.360 190 Y HA 0.649 5.198 4.550 -0.000 0.000 0.337 190 Y C -0.311 175.600 175.900 0.019 0.000 1.039 190 Y CA -1.026 57.091 58.100 0.028 0.000 1.109 190 Y CB 1.784 40.342 38.460 0.163 0.000 1.201 190 Y HN 0.605 nan 8.280 nan 0.000 0.458 191 A N 6.678 128.954 122.820 -0.906 0.000 2.456 191 A HA 0.551 4.871 4.320 -0.000 0.000 0.288 191 A C -1.231 175.884 177.584 -0.782 0.000 1.042 191 A CA -0.911 50.710 52.037 -0.693 0.000 0.738 191 A CB 1.065 19.835 19.000 -0.383 0.000 1.266 191 A HN 0.807 nan 8.150 nan 0.000 0.407 192 R N 1.196 121.321 120.500 -0.625 0.000 2.340 192 R HA 0.541 4.881 4.340 -0.000 0.000 0.300 192 R C 0.142 176.161 176.300 -0.468 0.000 1.069 192 R CA 0.027 55.813 56.100 -0.523 0.000 0.984 192 R CB 1.501 31.474 30.300 -0.546 0.000 1.003 192 R HN 0.829 nan 8.270 nan 0.000 0.459 193 A N 3.705 126.298 122.820 -0.378 0.000 2.260 193 A HA 0.296 4.616 4.320 -0.000 0.000 0.308 193 A C -0.339 177.149 177.584 -0.160 0.000 1.254 193 A CA -0.460 51.457 52.037 -0.199 0.000 0.874 193 A CB 0.287 19.162 19.000 -0.209 0.000 1.153 193 A HN 0.918 nan 8.150 nan 0.000 0.527 194 Y N 1.724 122.201 120.300 0.295 0.000 2.351 194 Y HA 0.077 4.627 4.550 -0.000 0.000 0.291 194 Y C 1.933 177.807 175.900 -0.043 0.000 1.153 194 Y CA 0.928 59.031 58.100 0.006 0.000 1.193 194 Y CB 0.367 38.725 38.460 -0.170 0.000 1.187 194 Y HN 0.710 nan 8.280 nan 0.000 0.524 195 T N -3.077 111.560 114.554 0.140 0.000 2.937 195 T HA 0.246 4.595 4.350 -0.000 0.000 0.283 195 T C 0.750 175.381 174.700 -0.114 0.000 1.012 195 T CA -0.563 61.540 62.100 0.005 0.000 0.997 195 T CB 1.669 70.550 68.868 0.023 0.000 1.136 195 T HN -0.029 nan 8.240 nan 0.000 0.551 196 S N -0.126 115.423 115.700 -0.252 0.000 2.603 196 S HA 0.057 4.527 4.470 -0.000 0.000 0.220 196 S C 1.437 175.917 174.600 -0.200 0.000 0.967 196 S CA -0.064 57.793 58.200 -0.571 0.000 0.920 196 S CB -0.213 62.486 63.200 -0.834 0.000 0.773 196 S HN 0.742 nan 8.310 nan 0.000 0.529 197 E N 0.953 121.129 120.200 -0.041 0.000 2.244 197 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 197 E C 1.647 178.282 176.600 0.058 0.000 0.939 197 E CA 0.503 56.928 56.400 0.041 0.000 0.884 197 E CB -0.198 29.532 29.700 0.051 0.000 0.850 197 E HN 0.550 nan 8.360 nan 0.000 0.481 198 H N 1.647 120.689 119.070 -0.047 0.000 2.290 198 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 198 H C 2.179 177.467 175.328 -0.067 0.000 1.087 198 H CA 2.741 58.766 56.048 -0.039 0.000 1.291 198 H CB -0.246 29.502 29.762 -0.024 0.000 1.369 198 H HN 0.138 nan 8.280 nan 0.000 0.492 199 Q N -0.844 118.852 119.800 -0.174 0.000 2.082 199 Q HA -0.216 4.123 4.340 -0.000 0.000 0.211 199 Q C 2.078 177.980 176.000 -0.162 0.000 1.002 199 Q CA 2.501 58.163 55.803 -0.236 0.000 0.868 199 Q CB -0.148 28.476 28.738 -0.191 0.000 0.931 199 Q HN 0.434 nan 8.270 nan 0.000 0.414 200 M N -0.094 119.475 119.600 -0.052 0.000 2.349 200 M HA -0.063 4.417 4.480 -0.000 0.000 0.266 200 M C 1.729 178.002 176.300 -0.044 0.000 1.076 200 M CA 1.060 56.347 55.300 -0.022 0.000 1.126 200 M CB -0.425 32.206 32.600 0.051 0.000 1.392 200 M HN 0.262 nan 8.290 nan 0.000 0.440 201 E N 0.571 120.745 120.200 -0.042 0.000 2.130 201 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 201 E C 2.083 178.659 176.600 -0.041 0.000 0.998 201 E CA 1.157 57.546 56.400 -0.017 0.000 0.806 201 E CB -0.304 29.416 29.700 0.034 0.000 0.738 201 E HN 0.504 nan 8.360 nan 0.000 0.459 202 L N 0.131 121.267 121.223 -0.144 0.000 2.007 202 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 202 L C 2.582 179.362 176.870 -0.150 0.000 1.073 202 L CA 0.590 55.334 54.840 -0.162 0.000 0.744 202 L CB -0.587 41.271 42.059 -0.334 0.000 0.898 202 L HN 0.150 nan 8.230 nan 0.000 0.435 203 L N 0.172 121.288 121.223 -0.178 0.000 2.064 203 L HA -0.310 4.030 4.340 -0.000 0.000 0.216 203 L C 2.095 178.866 176.870 -0.165 0.000 1.077 203 L CA 1.975 56.697 54.840 -0.196 0.000 0.766 203 L CB -1.107 40.866 42.059 -0.144 0.000 0.890 203 L HN 0.438 nan 8.230 nan 0.000 0.435 204 D N -2.061 118.290 120.400 -0.082 0.000 2.378 204 D HA -0.192 4.448 4.640 -0.000 0.000 0.222 204 D C 1.789 178.094 176.300 0.008 0.000 0.980 204 D CA 0.723 54.695 54.000 -0.047 0.000 0.907 204 D CB 0.176 40.963 40.800 -0.021 0.000 0.899 204 D HN 0.537 nan 8.370 nan 0.000 0.527 205 Y N 0.392 120.589 120.300 -0.171 0.000 2.464 205 Y HA -0.087 4.463 4.550 -0.000 0.000 0.288 205 Y C 2.159 177.920 175.900 -0.231 0.000 1.133 205 Y CA 0.089 58.097 58.100 -0.152 0.000 1.223 205 Y CB 0.204 38.588 38.460 -0.126 0.000 1.187 205 Y HN -0.271 nan 8.280 nan 0.000 0.539 206 V N 1.781 121.462 119.914 -0.388 0.000 2.370 206 V HA -0.419 3.701 4.120 -0.000 0.000 0.252 206 V C 2.675 178.281 176.094 -0.812 0.000 1.068 206 V CA 1.837 63.691 62.300 -0.743 0.000 1.061 206 V CB -1.593 29.739 31.823 -0.819 0.000 0.656 206 V HN 0.592 nan 8.190 nan 0.000 0.455 207 A N 0.320 122.822 122.820 -0.530 0.000 1.834 207 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 207 A C 2.540 180.012 177.584 -0.186 0.000 1.203 207 A CA 2.657 54.413 52.037 -0.467 0.000 0.621 207 A CB -1.333 17.528 19.000 -0.232 0.000 0.841 207 A HN 0.675 nan 8.150 nan 0.000 0.446 208 A N -0.297 122.541 122.820 0.030 0.000 1.944 208 A HA -0.358 3.962 4.320 -0.000 0.000 0.222 208 A C 2.069 179.797 177.584 0.240 0.000 1.237 208 A CA 3.192 55.343 52.037 0.189 0.000 0.668 208 A CB -0.614 18.529 19.000 0.239 0.000 0.830 208 A HN 0.533 nan 8.150 nan 0.000 0.471 209 K N -1.486 119.048 120.400 0.223 0.000 2.211 209 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 209 K C 1.328 178.212 176.600 0.474 0.000 1.050 209 K CA 1.295 57.773 56.287 0.318 0.000 0.945 209 K CB -0.420 32.239 32.500 0.267 0.000 0.732 209 K HN 0.404 nan 8.250 nan 0.000 0.451 210 F N -0.810 119.139 119.950 -0.003 0.000 2.335 210 F HA 0.074 4.601 4.527 -0.000 0.000 0.296 210 F C 2.147 178.031 175.800 0.140 0.000 1.091 210 F CA 0.861 58.835 58.000 -0.044 0.000 1.399 210 F CB -0.835 37.843 39.000 -0.537 0.000 1.067 210 F HN 0.223 nan 8.300 nan 0.000 0.520 211 H N -0.145 119.068 119.070 0.239 0.000 2.470 211 H HA 0.021 4.577 4.556 -0.000 0.000 0.289 211 H C 1.911 177.395 175.328 0.259 0.000 1.033 211 H CA 1.349 57.650 56.048 0.422 0.000 1.331 211 H CB 0.108 30.083 29.762 0.355 0.000 1.414 211 H HN 0.247 nan 8.280 nan 0.000 0.545 212 E N -0.151 120.180 120.200 0.218 0.000 1.992 212 E HA -0.141 4.209 4.350 -0.000 0.000 0.202 212 E C 0.404 177.036 176.600 0.053 0.000 1.007 212 E CA 1.322 57.788 56.400 0.109 0.000 0.857 212 E CB 0.083 29.871 29.700 0.147 0.000 0.796 212 E HN 0.270 nan 8.360 nan 0.000 0.486 213 E N -0.463 119.785 120.200 0.079 0.000 2.235 213 E HA 0.549 4.899 4.350 -0.000 0.000 0.265 213 E C -1.505 175.128 176.600 0.054 0.000 0.940 213 E CA -0.614 55.804 56.400 0.030 0.000 0.819 213 E CB 1.707 31.400 29.700 -0.012 0.000 1.206 213 E HN 0.241 nan 8.360 nan 0.000 0.409 214 A N 0.615 123.449 122.820 0.024 0.000 2.437 214 A HA 0.693 5.013 4.320 -0.000 0.000 0.292 214 A C 0.694 178.260 177.584 -0.029 0.000 1.173 214 A CA -0.338 51.721 52.037 0.037 0.000 0.785 214 A CB 0.809 19.859 19.000 0.083 0.000 1.351 214 A HN 1.236 nan 8.150 nan 0.000 0.431 215 G N -0.729 108.054 108.800 -0.028 0.000 2.189 215 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.267 215 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.267 215 G C 0.783 175.614 174.900 -0.115 0.000 0.975 215 G CA 1.232 46.297 45.100 -0.059 0.000 0.644 215 G HN 1.670 nan 8.290 nan 0.000 0.537 216 I N -2.647 117.824 120.570 -0.165 0.000 2.556 216 I HA 0.413 4.583 4.170 -0.000 0.000 0.251 216 I C 1.194 177.162 176.117 -0.248 0.000 1.105 216 I CA -0.028 61.118 61.300 -0.258 0.000 1.436 216 I CB -1.089 36.674 38.000 -0.396 0.000 1.139 216 I HN 0.104 nan 8.210 nan 0.000 0.438 217 F N 3.357 123.159 119.950 -0.247 0.000 2.413 217 F HA 0.301 4.828 4.527 -0.000 0.000 0.359 217 F C 1.258 176.926 175.800 -0.220 0.000 1.122 217 F CA -0.646 57.174 58.000 -0.300 0.000 1.160 217 F CB 0.872 39.465 39.000 -0.677 0.000 1.146 217 F HN -0.040 nan 8.300 nan 0.000 0.514 218 K N 4.344 124.857 120.400 0.189 0.000 2.354 218 K HA 0.293 4.613 4.320 -0.000 0.000 0.194 218 K C -0.210 176.550 176.600 0.267 0.000 1.038 218 K CA 0.279 56.714 56.287 0.247 0.000 1.052 218 K CB 1.021 33.673 32.500 0.253 0.000 0.861 218 K HN 0.523 nan 8.250 nan 0.000 0.535 219 L N 0.780 122.116 121.223 0.188 0.000 2.445 219 L HA 0.426 4.766 4.340 -0.000 0.000 0.262 219 L C -1.780 175.142 176.870 0.087 0.000 0.974 219 L CA -0.820 54.093 54.840 0.121 0.000 0.822 219 L CB 2.129 44.240 42.059 0.087 0.000 1.339 219 L HN -0.102 nan 8.230 nan 0.000 0.409 220 L N 6.016 127.269 121.223 0.050 0.000 2.388 220 L HA 0.466 4.806 4.340 -0.000 0.000 0.267 220 L C -1.367 175.438 176.870 -0.107 0.000 0.995 220 L CA -0.518 54.302 54.840 -0.032 0.000 0.864 220 L CB 1.655 43.702 42.059 -0.020 0.000 1.216 220 L HN 0.597 nan 8.230 nan 0.000 0.430 221 I N 6.426 126.873 120.570 -0.205 0.000 2.330 221 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 221 I C -0.874 174.893 176.117 -0.583 0.000 1.001 221 I CA -0.307 60.791 61.300 -0.337 0.000 1.193 221 I CB 1.040 38.802 38.000 -0.398 0.000 1.345 221 I HN 0.428 nan 8.210 nan 0.000 0.461 222 I N 8.043 128.334 120.570 -0.465 0.000 2.410 222 I HA 0.383 4.553 4.170 -0.000 0.000 0.286 222 I C -1.159 174.708 176.117 -0.418 0.000 1.009 222 I CA -0.463 60.576 61.300 -0.435 0.000 1.111 222 I CB 1.448 39.277 38.000 -0.285 0.000 1.262 222 I HN 0.556 nan 8.210 nan 0.000 0.443 223 D N 6.238 126.393 120.400 -0.408 0.000 2.686 223 D HA 0.322 4.962 4.640 -0.000 0.000 0.249 223 D C -1.098 175.122 176.300 -0.133 0.000 1.260 223 D CA -0.284 53.548 54.000 -0.279 0.000 0.910 223 D CB 2.003 42.640 40.800 -0.271 0.000 1.323 223 D HN 0.443 nan 8.370 nan 0.000 0.561 224 S N 2.837 118.470 115.700 -0.113 0.000 2.578 224 S HA 0.387 4.857 4.470 -0.000 0.000 0.301 224 S C 1.275 175.811 174.600 -0.107 0.000 1.091 224 S CA -0.905 57.212 58.200 -0.138 0.000 1.032 224 S CB 2.047 65.180 63.200 -0.112 0.000 1.064 224 S HN 0.601 nan 8.310 nan 0.000 0.508 225 I N 1.047 121.560 120.570 -0.095 0.000 2.206 225 I HA -0.129 4.041 4.170 -0.000 0.000 0.239 225 I C 2.034 178.225 176.117 0.122 0.000 1.078 225 I CA 1.014 62.309 61.300 -0.008 0.000 1.367 225 I CB -0.131 37.853 38.000 -0.026 0.000 1.078 225 I HN 0.619 nan 8.210 nan 0.000 0.413 226 M N 1.080 120.731 119.600 0.085 0.000 2.286 226 M HA -0.254 4.226 4.480 -0.000 0.000 0.262 226 M C 2.628 179.008 176.300 0.133 0.000 1.071 226 M CA 2.184 57.575 55.300 0.151 0.000 1.091 226 M CB -1.766 30.865 32.600 0.053 0.000 1.260 226 M HN 0.487 nan 8.290 nan 0.000 0.442 227 A N 0.336 123.167 122.820 0.018 0.000 1.971 227 A HA -0.289 4.031 4.320 -0.000 0.000 0.231 227 A C 2.253 179.800 177.584 -0.061 0.000 1.546 227 A CA 2.518 54.535 52.037 -0.033 0.000 0.716 227 A CB -1.532 17.431 19.000 -0.061 0.000 0.839 227 A HN 0.610 nan 8.150 nan 0.000 0.513 228 L N -2.585 118.585 121.223 -0.089 0.000 2.376 228 L HA -0.013 4.327 4.340 -0.000 0.000 0.219 228 L C 2.068 178.759 176.870 -0.298 0.000 1.133 228 L CA 0.953 55.672 54.840 -0.202 0.000 0.816 228 L CB -0.141 41.754 42.059 -0.274 0.000 0.933 228 L HN 0.470 nan 8.230 nan 0.000 0.449 229 F N -0.605 119.301 119.950 -0.072 0.000 2.387 229 F HA 0.038 4.565 4.527 -0.000 0.000 0.294 229 F C 2.441 178.172 175.800 -0.114 0.000 1.093 229 F CA 0.418 58.385 58.000 -0.055 0.000 1.420 229 F CB -0.048 38.942 39.000 -0.018 0.000 1.086 229 F HN -0.149 nan 8.300 nan 0.000 0.531 230 R N -0.049 120.441 120.500 -0.016 0.000 2.249 230 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 230 R C 1.764 177.599 176.300 -0.774 0.000 1.121 230 R CA 0.690 56.622 56.100 -0.280 0.000 0.997 230 R CB -0.486 29.686 30.300 -0.214 0.000 0.867 230 R HN 0.205 nan 8.270 nan 0.000 0.465 231 V N 1.032 120.687 119.914 -0.431 0.000 2.278 231 V HA -0.190 3.930 4.120 -0.000 0.000 0.231 231 V C 1.052 177.008 176.094 -0.229 0.000 1.048 231 V CA 1.851 63.919 62.300 -0.387 0.000 1.015 231 V CB -0.364 31.337 31.823 -0.202 0.000 0.652 231 V HN 0.192 nan 8.190 nan 0.000 0.466 232 D N 0.860 121.220 120.400 -0.066 0.000 2.417 232 D HA -0.098 4.542 4.640 -0.000 0.000 0.225 232 D C 0.779 177.223 176.300 0.241 0.000 0.983 232 D CA 0.452 54.493 54.000 0.068 0.000 0.949 232 D CB -0.773 40.045 40.800 0.030 0.000 0.879 232 D HN 0.590 nan 8.370 nan 0.000 0.520 233 F N -0.832 119.153 119.950 0.059 0.000 2.535 233 F HA 0.156 4.683 4.527 -0.000 0.000 0.332 233 F C 0.455 176.279 175.800 0.039 0.000 1.208 233 F CA -0.785 57.252 58.000 0.063 0.000 1.330 233 F CB 0.537 39.578 39.000 0.068 0.000 1.167 233 F HN -0.334 nan 8.300 nan 0.000 0.597 234 S N 2.552 118.286 115.700 0.057 0.000 2.912 234 S HA 0.483 4.953 4.470 -0.000 0.000 0.184 234 S C 0.430 174.811 174.600 -0.365 0.000 1.390 234 S CA 0.073 58.219 58.200 -0.090 0.000 1.088 234 S CB -0.144 63.039 63.200 -0.027 0.000 1.284 234 S HN 1.291 nan 8.310 nan 0.000 0.502 235 G N 2.487 110.786 108.800 -0.836 0.000 2.804 235 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.230 235 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.230 235 G C 0.056 174.494 174.900 -0.770 0.000 1.386 235 G CA -0.776 43.816 45.100 -0.846 0.000 0.875 235 G HN 0.466 nan 8.290 nan 0.000 0.557 236 R N 0.971 121.211 120.500 -0.433 0.000 2.340 236 R HA 0.150 4.490 4.340 -0.000 0.000 0.215 236 R C 1.980 178.188 176.300 -0.155 0.000 1.017 236 R CA 1.088 57.048 56.100 -0.234 0.000 1.111 236 R CB -0.632 29.597 30.300 -0.118 0.000 1.049 236 R HN 0.825 nan 8.270 nan 0.000 0.490 237 G N 0.046 108.741 108.800 -0.175 0.000 2.743 237 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.206 237 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.206 237 G C 0.944 175.793 174.900 -0.087 0.000 1.115 237 G CA -0.156 44.880 45.100 -0.106 0.000 0.782 237 G HN 0.196 nan 8.290 nan 0.000 0.524 238 E N 0.516 120.649 120.200 -0.112 0.000 2.496 238 E HA 0.333 4.683 4.350 -0.000 0.000 0.200 238 E C 1.974 178.562 176.600 -0.021 0.000 1.016 238 E CA -0.284 56.082 56.400 -0.057 0.000 0.962 238 E CB -0.411 29.263 29.700 -0.044 0.000 1.071 238 E HN 0.264 nan 8.360 nan 0.000 0.457 239 L N -0.230 120.976 121.223 -0.028 0.000 2.129 239 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 239 L C 2.193 179.082 176.870 0.031 0.000 1.087 239 L CA 1.298 56.155 54.840 0.027 0.000 0.757 239 L CB -0.575 41.494 42.059 0.017 0.000 0.896 239 L HN 0.318 nan 8.230 nan 0.000 0.434 240 A N -0.772 122.054 122.820 0.009 0.000 2.024 240 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 240 A C 2.241 179.836 177.584 0.018 0.000 1.164 240 A CA 1.540 53.581 52.037 0.008 0.000 0.643 240 A CB -0.265 18.735 19.000 -0.001 0.000 0.806 240 A HN 0.324 nan 8.150 nan 0.000 0.451 241 E N -0.789 119.431 120.200 0.033 0.000 2.318 241 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 241 E C 2.113 178.752 176.600 0.066 0.000 0.998 241 E CA 0.378 56.806 56.400 0.046 0.000 0.859 241 E CB -0.116 29.618 29.700 0.056 0.000 0.812 241 E HN 0.730 nan 8.360 nan 0.000 0.492 242 R N 0.405 120.955 120.500 0.083 0.000 2.052 242 R HA -0.056 4.284 4.340 -0.000 0.000 0.226 242 R C 1.985 178.285 176.300 0.000 0.000 1.145 242 R CA 0.833 56.992 56.100 0.098 0.000 0.952 242 R CB 0.045 30.452 30.300 0.178 0.000 0.847 242 R HN -0.028 nan 8.270 nan 0.000 0.431 243 Q N 0.623 120.430 119.800 0.011 0.000 2.135 243 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 243 Q C 1.977 177.951 176.000 -0.043 0.000 0.981 243 Q CA 1.336 57.131 55.803 -0.014 0.000 0.856 243 Q CB -0.281 28.464 28.738 0.012 0.000 0.902 243 Q HN 0.465 nan 8.270 nan 0.000 0.425 244 Q N 0.811 120.596 119.800 -0.025 0.000 2.016 244 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 244 Q C 1.816 177.788 176.000 -0.047 0.000 0.978 244 Q CA 1.114 56.900 55.803 -0.028 0.000 0.833 244 Q CB 0.171 28.905 28.738 -0.007 0.000 0.895 244 Q HN 0.141 nan 8.270 nan 0.000 0.427 245 K N 0.691 121.067 120.400 -0.040 0.000 2.057 245 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 245 K C 2.273 178.753 176.600 -0.200 0.000 1.049 245 K CA 0.558 56.817 56.287 -0.046 0.000 0.931 245 K CB -0.678 31.857 32.500 0.058 0.000 0.714 245 K HN 0.183 nan 8.250 nan 0.000 0.440 246 L N 1.098 122.100 121.223 -0.369 0.000 1.990 246 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 246 L C 2.142 178.814 176.870 -0.330 0.000 1.072 246 L CA 2.280 56.755 54.840 -0.609 0.000 0.755 246 L CB -0.630 41.148 42.059 -0.469 0.000 0.889 246 L HN 0.171 nan 8.230 nan 0.000 0.432 247 A N -1.742 120.966 122.820 -0.186 0.000 2.067 247 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 247 A C 2.224 179.759 177.584 -0.081 0.000 1.156 247 A CA 1.061 53.031 52.037 -0.112 0.000 0.683 247 A CB -0.560 18.392 19.000 -0.079 0.000 0.808 247 A HN 0.643 nan 8.150 nan 0.000 0.455 248 Q N -1.038 118.713 119.800 -0.082 0.000 2.234 248 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 248 Q C 1.891 177.867 176.000 -0.040 0.000 0.980 248 Q CA 1.840 57.616 55.803 -0.045 0.000 0.869 248 Q CB -0.120 28.601 28.738 -0.029 0.000 0.912 248 Q HN 0.775 nan 8.270 nan 0.000 0.436 249 M N -1.049 118.512 119.600 -0.066 0.000 2.751 249 M HA 0.013 4.493 4.480 -0.000 0.000 0.252 249 M C 1.664 177.930 176.300 -0.057 0.000 1.264 249 M CA 0.596 55.867 55.300 -0.048 0.000 1.237 249 M CB -0.167 32.418 32.600 -0.025 0.000 1.242 249 M HN 0.291 nan 8.290 nan 0.000 0.525 250 L N 0.987 122.157 121.223 -0.089 0.000 2.369 250 L HA -0.245 4.095 4.340 -0.000 0.000 0.220 250 L C 2.095 178.947 176.870 -0.029 0.000 1.119 250 L CA 1.162 55.961 54.840 -0.069 0.000 0.780 250 L CB -0.369 41.639 42.059 -0.084 0.000 0.906 250 L HN 0.453 nan 8.230 nan 0.000 0.442 251 S N -1.079 114.610 115.700 -0.018 0.000 2.356 251 S HA -0.013 4.457 4.470 -0.000 0.000 0.219 251 S C 1.830 176.430 174.600 0.000 0.000 1.036 251 S CA 0.288 58.493 58.200 0.008 0.000 0.965 251 S CB 0.002 63.207 63.200 0.009 0.000 0.864 251 S HN 0.343 nan 8.310 nan 0.000 0.471 252 R N 1.343 121.836 120.500 -0.012 0.000 2.249 252 R HA 0.092 4.432 4.340 -0.000 0.000 0.230 252 R C 1.900 178.185 176.300 -0.026 0.000 1.121 252 R CA 0.458 56.549 56.100 -0.014 0.000 0.997 252 R CB -0.902 29.383 30.300 -0.024 0.000 0.867 252 R HN 0.393 nan 8.270 nan 0.000 0.465 253 L N 0.190 121.392 121.223 -0.034 0.000 2.162 253 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 253 L C 2.165 179.023 176.870 -0.020 0.000 1.086 253 L CA 0.996 55.807 54.840 -0.048 0.000 0.778 253 L CB -0.071 41.950 42.059 -0.062 0.000 0.928 253 L HN 0.207 nan 8.230 nan 0.000 0.446 254 Q N -0.126 119.667 119.800 -0.011 0.000 2.020 254 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 254 Q C 2.068 178.086 176.000 0.030 0.000 0.982 254 Q CA 1.543 57.345 55.803 -0.002 0.000 0.838 254 Q CB 0.004 28.738 28.738 -0.007 0.000 0.899 254 Q HN 0.361 nan 8.270 nan 0.000 0.423 255 K N 0.289 120.713 120.400 0.040 0.000 2.286 255 K HA -0.160 4.159 4.320 -0.000 0.000 0.203 255 K C 1.910 178.590 176.600 0.134 0.000 1.045 255 K CA 0.933 57.261 56.287 0.068 0.000 0.935 255 K CB -0.075 32.459 32.500 0.056 0.000 0.737 255 K HN 0.246 nan 8.250 nan 0.000 0.460 256 I N -0.473 120.177 120.570 0.134 0.000 2.188 256 I HA -0.259 3.911 4.170 -0.000 0.000 0.237 256 I C 2.516 178.798 176.117 0.274 0.000 1.073 256 I CA 0.687 62.134 61.300 0.245 0.000 1.359 256 I CB -0.616 37.416 38.000 0.054 0.000 1.083 256 I HN 0.120 nan 8.210 nan 0.000 0.412 257 S N 1.009 116.796 115.700 0.145 0.000 2.414 257 S HA -0.340 4.130 4.470 -0.000 0.000 0.238 257 S C 1.934 176.593 174.600 0.097 0.000 1.055 257 S CA 2.552 60.816 58.200 0.105 0.000 1.174 257 S CB -0.434 62.780 63.200 0.024 0.000 1.087 257 S HN 0.455 nan 8.310 nan 0.000 0.428 258 E N 0.236 120.477 120.200 0.068 0.000 2.072 258 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 258 E C 2.281 178.915 176.600 0.057 0.000 0.985 258 E CA 1.258 57.688 56.400 0.050 0.000 0.801 258 E CB -0.206 29.529 29.700 0.058 0.000 0.750 258 E HN 0.787 nan 8.360 nan 0.000 0.452 259 E N -0.054 120.188 120.200 0.069 0.000 2.106 259 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 259 E C 1.134 177.657 176.600 -0.128 0.000 0.984 259 E CA 0.946 57.327 56.400 -0.032 0.000 0.806 259 E CB 0.060 29.718 29.700 -0.069 0.000 0.750 259 E HN 0.332 nan 8.360 nan 0.000 0.458 260 Y N 0.254 120.636 120.300 0.137 0.000 2.462 260 Y HA 0.153 4.703 4.550 -0.000 0.000 0.261 260 Y C 0.057 176.034 175.900 0.127 0.000 1.146 260 Y CA 0.323 58.527 58.100 0.173 0.000 1.283 260 Y CB 0.339 38.992 38.460 0.322 0.000 1.090 260 Y HN 0.049 nan 8.280 nan 0.000 0.526 261 N N 0.511 119.335 118.700 0.207 0.000 2.441 261 N HA -0.145 4.595 4.740 -0.000 0.000 0.292 261 N C -1.087 174.556 175.510 0.222 0.000 1.378 261 N CA 0.815 53.957 53.050 0.154 0.000 0.651 261 N CB -0.816 37.763 38.487 0.152 0.000 0.926 261 N HN 0.284 nan 8.380 nan 0.000 0.517 262 V N -0.190 119.812 119.914 0.147 0.000 3.096 262 V HA 1.006 5.126 4.120 -0.000 0.000 0.310 262 V C -1.154 174.934 176.094 -0.010 0.000 1.438 262 V CA -0.370 62.041 62.300 0.186 0.000 1.042 262 V CB 1.668 33.619 31.823 0.214 0.000 1.069 262 V HN 1.156 nan 8.190 nan 0.000 0.470 263 A N 1.282 124.108 122.820 0.011 0.000 2.340 263 A HA 0.793 5.113 4.320 -0.000 0.000 0.297 263 A C -0.495 177.076 177.584 -0.022 0.000 1.195 263 A CA -0.065 51.912 52.037 -0.100 0.000 0.769 263 A CB 0.922 19.814 19.000 -0.181 0.000 1.163 263 A HN 2.151 nan 8.150 nan 0.000 0.472 264 V N 0.770 120.672 119.914 -0.021 0.000 2.383 264 V HA 0.744 4.864 4.120 -0.000 0.000 0.275 264 V C -0.478 175.643 176.094 0.045 0.000 1.036 264 V CA -0.635 61.663 62.300 -0.003 0.000 0.889 264 V CB 0.524 32.330 31.823 -0.028 0.000 0.985 264 V HN 0.667 nan 8.190 nan 0.000 0.459 265 F N 6.348 126.207 119.950 -0.151 0.000 2.422 265 F HA 0.824 5.351 4.527 -0.000 0.000 0.333 265 F C -0.100 175.598 175.800 -0.169 0.000 1.095 265 F CA -1.037 56.870 58.000 -0.154 0.000 1.038 265 F CB 1.911 40.813 39.000 -0.163 0.000 1.156 265 F HN 0.677 nan 8.300 nan 0.000 0.483 266 V N 2.066 121.574 119.914 -0.677 0.000 2.752 266 V HA 0.638 4.758 4.120 -0.000 0.000 0.302 266 V C -0.574 175.126 176.094 -0.656 0.000 1.133 266 V CA -0.431 61.510 62.300 -0.597 0.000 0.919 266 V CB 0.783 32.432 31.823 -0.291 0.000 1.026 266 V HN 0.995 nan 8.190 nan 0.000 0.429 267 T N 1.683 115.900 114.554 -0.561 0.000 2.929 267 T HA 0.874 5.224 4.350 -0.000 0.000 0.284 267 T C -0.377 174.191 174.700 -0.220 0.000 1.014 267 T CA -0.314 61.565 62.100 -0.368 0.000 1.051 267 T CB 1.626 70.320 68.868 -0.289 0.000 1.028 267 T HN 1.062 nan 8.240 nan 0.000 0.485 268 N N 0.171 118.766 118.700 -0.174 0.000 3.836 268 N HA 0.327 5.067 4.740 -0.000 0.000 0.229 268 N C -2.052 173.309 175.510 -0.248 0.000 1.375 268 N CA -0.791 52.159 53.050 -0.167 0.000 0.838 268 N CB 1.288 39.696 38.487 -0.131 0.000 1.447 268 N HN 0.644 nan 8.380 nan 0.000 0.458 269 Q N 0.725 120.374 119.800 -0.253 0.000 3.230 269 Q HA 0.519 4.859 4.340 -0.000 0.000 0.303 269 Q C -1.334 174.481 176.000 -0.308 0.000 0.884 269 Q CA -0.143 55.459 55.803 -0.335 0.000 0.859 269 Q CB 1.009 29.639 28.738 -0.180 0.000 1.432 269 Q HN 0.413 nan 8.270 nan 0.000 0.403 291 H N 1.163 120.279 119.070 0.077 0.000 2.955 291 H HA 0.225 4.781 4.556 -0.000 0.000 0.290 291 H C 1.789 177.154 175.328 0.062 0.000 1.047 291 H CA -0.269 55.821 56.048 0.070 0.000 1.484 291 H CB 0.619 30.442 29.762 0.102 0.000 1.501 291 H HN 0.152 nan 8.280 nan 0.000 0.521 292 I N 4.394 125.081 120.570 0.195 0.000 2.271 292 I HA -0.336 3.834 4.170 -0.000 0.000 0.252 292 I C 1.030 177.076 176.117 -0.118 0.000 1.043 292 I CA 1.530 62.836 61.300 0.010 0.000 1.337 292 I CB 0.015 38.033 38.000 0.030 0.000 1.024 292 I HN 0.689 nan 8.210 nan 0.000 0.437 293 L N 0.458 121.422 121.223 -0.432 0.000 2.888 293 L HA 0.221 4.561 4.340 -0.000 0.000 0.237 293 L C 1.083 177.851 176.870 -0.170 0.000 1.288 293 L CA 0.452 55.102 54.840 -0.318 0.000 1.110 293 L CB -0.226 41.577 42.059 -0.427 0.000 1.441 293 L HN 0.374 nan 8.230 nan 0.000 0.474 294 A N -1.057 121.736 122.820 -0.044 0.000 1.949 294 A HA -0.014 4.306 4.320 -0.000 0.000 0.200 294 A C 2.028 179.652 177.584 0.067 0.000 1.832 294 A CA 0.244 52.305 52.037 0.041 0.000 1.004 294 A CB -0.507 18.556 19.000 0.106 0.000 1.102 294 A HN 0.583 nan 8.150 nan 0.000 0.595 295 H N 1.477 120.537 119.070 -0.016 0.000 2.387 295 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 295 H C 1.915 177.226 175.328 -0.028 0.000 1.099 295 H CA 2.091 58.130 56.048 -0.016 0.000 1.315 295 H CB -0.633 29.122 29.762 -0.011 0.000 1.380 295 H HN 0.360 nan 8.280 nan 0.000 0.513 296 A N 1.286 124.215 122.820 0.182 0.000 1.869 296 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 296 A C 1.709 179.227 177.584 -0.111 0.000 1.203 296 A CA 1.705 53.760 52.037 0.030 0.000 0.638 296 A CB -0.924 18.107 19.000 0.052 0.000 0.831 296 A HN 0.667 nan 8.150 nan 0.000 0.450 297 S N -0.803 114.853 115.700 -0.074 0.000 2.452 297 S HA 0.371 4.841 4.470 -0.000 0.000 0.284 297 S C 0.810 175.363 174.600 -0.078 0.000 1.171 297 S CA 0.170 58.328 58.200 -0.070 0.000 1.064 297 S CB 1.155 64.332 63.200 -0.038 0.000 0.967 297 S HN 0.691 nan 8.310 nan 0.000 0.484 298 T N 0.252 114.753 114.554 -0.089 0.000 2.951 298 T HA 0.064 4.414 4.350 -0.000 0.000 0.268 298 T C 0.566 175.233 174.700 -0.055 0.000 1.073 298 T CA 0.660 62.709 62.100 -0.085 0.000 1.134 298 T CB -0.366 68.447 68.868 -0.091 0.000 0.884 298 T HN 0.609 nan 8.240 nan 0.000 0.479 299 T N 2.502 117.032 114.554 -0.040 0.000 2.879 299 T HA 0.551 4.900 4.350 -0.000 0.000 0.290 299 T C -0.935 173.774 174.700 0.014 0.000 0.993 299 T CA -0.850 61.240 62.100 -0.017 0.000 0.975 299 T CB 1.622 70.470 68.868 -0.033 0.000 0.981 299 T HN 0.182 nan 8.240 nan 0.000 0.439 300 R N 3.341 123.857 120.500 0.027 0.000 2.409 300 R HA 0.536 4.876 4.340 -0.000 0.000 0.313 300 R C -0.811 175.528 176.300 0.066 0.000 0.953 300 R CA -0.624 55.495 56.100 0.031 0.000 0.849 300 R CB 1.843 32.131 30.300 -0.020 0.000 1.171 300 R HN 0.562 nan 8.270 nan 0.000 0.458 301 I N 1.316 121.967 120.570 0.135 0.000 2.354 301 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 301 I C 0.461 176.713 176.117 0.224 0.000 0.989 301 I CA -0.463 60.963 61.300 0.210 0.000 1.188 301 I CB 1.939 40.142 38.000 0.338 0.000 1.342 301 I HN 0.405 nan 8.210 nan 0.000 0.457 302 S N 6.924 122.737 115.700 0.189 0.000 2.525 302 S HA 0.712 5.182 4.470 -0.000 0.000 0.290 302 S C -0.717 174.009 174.600 0.209 0.000 1.152 302 S CA -0.532 57.804 58.200 0.227 0.000 1.072 302 S CB 0.714 64.007 63.200 0.156 0.000 1.027 302 S HN 0.439 nan 8.310 nan 0.000 0.500 303 L N 5.242 126.593 121.223 0.212 0.000 2.362 303 L HA 0.677 5.017 4.340 -0.000 0.000 0.275 303 L C -0.118 176.815 176.870 0.105 0.000 0.998 303 L CA -0.730 54.207 54.840 0.162 0.000 0.820 303 L CB 1.866 44.050 42.059 0.208 0.000 1.270 303 L HN 0.735 nan 8.230 nan 0.000 0.415 304 R N 1.403 121.932 120.500 0.048 0.000 2.837 304 R HA 0.647 4.987 4.340 -0.000 0.000 0.271 304 R C -1.223 175.055 176.300 -0.037 0.000 0.993 304 R CA -1.159 54.952 56.100 0.019 0.000 0.931 304 R CB 1.971 32.282 30.300 0.018 0.000 1.206 304 R HN 0.150 nan 8.270 nan 0.000 0.474 305 K N 1.088 121.471 120.400 -0.029 0.000 2.213 305 K HA 0.307 4.627 4.320 -0.000 0.000 0.270 305 K C -0.234 176.328 176.600 -0.063 0.000 1.002 305 K CA -0.548 55.704 56.287 -0.058 0.000 0.868 305 K CB 1.764 34.251 32.500 -0.021 0.000 1.093 305 K HN 0.967 nan 8.250 nan 0.000 0.454 306 G N 3.316 112.057 108.800 -0.099 0.000 4.178 306 G HA2 0.164 4.124 3.960 -0.000 0.000 0.287 306 G HA3 0.164 4.124 3.960 -0.000 0.000 0.287 306 G C -0.393 174.471 174.900 -0.060 0.000 1.293 306 G CA -0.372 44.682 45.100 -0.078 0.000 1.393 306 G HN 0.741 nan 8.290 nan 0.000 0.623 307 R N -0.816 119.660 120.500 -0.042 0.000 2.534 307 R HA -0.188 4.152 4.340 -0.000 0.000 0.330 307 R C 1.539 177.823 176.300 -0.027 0.000 1.000 307 R CA 0.302 56.386 56.100 -0.027 0.000 0.702 307 R CB -1.395 28.891 30.300 -0.023 0.000 2.044 307 R HN 1.352 nan 8.270 nan 0.000 0.463 308 G N 1.421 110.211 108.800 -0.018 0.000 4.637 308 G HA2 -0.543 3.417 3.960 -0.000 0.000 0.359 308 G HA3 -0.543 3.417 3.960 -0.000 0.000 0.359 308 G C 0.846 175.737 174.900 -0.015 0.000 1.577 308 G CA 1.549 46.644 45.100 -0.009 0.000 1.463 308 G HN 0.646 nan 8.290 nan 0.000 0.849 309 E N 0.945 121.135 120.200 -0.017 0.000 2.017 309 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 309 E C 1.268 177.840 176.600 -0.047 0.000 0.997 309 E CA 1.232 57.624 56.400 -0.014 0.000 0.804 309 E CB -0.365 29.330 29.700 -0.007 0.000 0.757 309 E HN 0.542 nan 8.360 nan 0.000 0.448 310 L N 0.553 121.724 121.223 -0.086 0.000 2.421 310 L HA 0.440 4.780 4.340 -0.000 0.000 0.263 310 L C 0.176 176.869 176.870 -0.296 0.000 1.122 310 L CA 0.117 54.852 54.840 -0.176 0.000 0.804 310 L CB 1.159 43.135 42.059 -0.139 0.000 1.150 310 L HN -0.013 nan 8.230 nan 0.000 0.457 311 R N 1.556 121.693 120.500 -0.605 0.000 2.686 311 R HA 0.614 4.954 4.340 -0.000 0.000 0.283 311 R C -1.397 174.394 176.300 -0.848 0.000 0.978 311 R CA -0.830 54.805 56.100 -0.776 0.000 0.897 311 R CB 2.085 31.736 30.300 -1.082 0.000 1.192 311 R HN 0.365 nan 8.270 nan 0.000 0.457 312 I N 2.626 122.944 120.570 -0.420 0.000 2.328 312 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 312 I C 0.125 176.183 176.117 -0.098 0.000 1.012 312 I CA -0.491 60.674 61.300 -0.225 0.000 1.195 312 I CB 1.109 39.044 38.000 -0.109 0.000 1.350 312 I HN 0.636 nan 8.210 nan 0.000 0.464 313 A N 7.445 130.238 122.820 -0.045 0.000 2.290 313 A HA 0.663 4.983 4.320 -0.000 0.000 0.310 313 A C -0.007 177.599 177.584 0.036 0.000 1.202 313 A CA -0.476 51.553 52.037 -0.013 0.000 0.837 313 A CB 1.098 19.839 19.000 -0.431 0.000 1.139 313 A HN 0.751 nan 8.150 nan 0.000 0.509 314 K N 1.773 122.231 120.400 0.096 0.000 2.409 314 K HA 0.689 5.009 4.320 -0.000 0.000 0.252 314 K C -1.328 175.353 176.600 0.135 0.000 1.036 314 K CA -0.788 55.563 56.287 0.106 0.000 0.871 314 K CB 1.185 33.738 32.500 0.088 0.000 1.374 314 K HN 0.535 nan 8.250 nan 0.000 0.459 315 I N 2.542 123.179 120.570 0.112 0.000 2.441 315 I HA 0.168 4.338 4.170 -0.000 0.000 0.295 315 I C 0.265 176.441 176.117 0.098 0.000 0.994 315 I CA -0.359 61.003 61.300 0.103 0.000 1.144 315 I CB 1.011 39.056 38.000 0.075 0.000 1.314 315 I HN 0.789 nan 8.210 nan 0.000 0.445 316 Y N 3.324 123.565 120.300 -0.099 0.000 2.389 316 Y HA 0.154 4.704 4.550 -0.000 0.000 0.292 316 Y C 0.439 176.269 175.900 -0.118 0.000 1.117 316 Y CA 0.711 58.712 58.100 -0.165 0.000 1.195 316 Y CB 0.664 38.892 38.460 -0.386 0.000 1.076 316 Y HN 0.636 nan 8.280 nan 0.000 0.548 317 D N 0.421 120.805 120.400 -0.025 0.000 2.219 317 D HA 0.170 4.810 4.640 -0.000 0.000 0.191 317 D C -1.778 174.507 176.300 -0.026 0.000 1.272 317 D CA 0.087 54.043 54.000 -0.073 0.000 0.873 317 D CB 0.649 41.379 40.800 -0.118 0.000 1.730 317 D HN 0.023 nan 8.370 nan 0.000 0.519 318 S N 3.238 118.924 115.700 -0.023 0.000 2.543 318 S HA 0.505 4.975 4.470 -0.000 0.000 0.271 318 S C -2.789 171.800 174.600 -0.018 0.000 1.148 318 S CA -0.846 57.343 58.200 -0.018 0.000 0.914 318 S CB 2.271 65.469 63.200 -0.004 0.000 1.096 318 S HN 0.300 nan 8.310 nan 0.000 0.471 319 P HA 0.030 nan 4.420 nan 0.000 0.257 319 P C -0.407 176.890 177.300 -0.006 0.000 1.162 319 P CA 0.832 63.923 63.100 -0.016 0.000 0.762 319 P CB -0.248 31.441 31.700 -0.018 0.000 0.753 320 E N 0.389 120.587 120.200 -0.003 0.000 2.340 320 E HA -0.228 4.122 4.350 -0.000 0.000 0.240 320 E C -0.024 176.581 176.600 0.009 0.000 1.154 320 E CA 0.031 56.433 56.400 0.005 0.000 0.717 320 E CB -1.663 28.044 29.700 0.011 0.000 1.250 320 E HN 0.567 nan 8.360 nan 0.000 0.386 321 M N -1.030 118.572 119.600 0.003 0.000 2.194 321 M HA 0.464 4.944 4.480 -0.000 0.000 0.347 321 M C -2.394 173.915 176.300 0.015 0.000 1.439 321 M CA -1.533 53.774 55.300 0.011 0.000 1.131 321 M CB 0.013 32.613 32.600 -0.001 0.000 1.733 321 M HN -0.298 nan 8.290 nan 0.000 0.467 322 P HA 0.203 nan 4.420 nan 0.000 0.275 322 P C -0.247 177.071 177.300 0.029 0.000 1.228 322 P CA -0.210 62.908 63.100 0.030 0.000 0.786 322 P CB 0.820 32.546 31.700 0.042 0.000 0.927 323 E N 0.462 120.676 120.200 0.023 0.000 2.274 323 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 323 E C 0.685 177.301 176.600 0.028 0.000 0.996 323 E CA 0.625 57.037 56.400 0.020 0.000 0.840 323 E CB -0.389 29.320 29.700 0.014 0.000 0.772 323 E HN 0.513 nan 8.360 nan 0.000 0.491 324 N N 1.236 119.956 118.700 0.034 0.000 2.467 324 N HA 0.036 4.775 4.740 -0.000 0.000 0.262 324 N C 0.071 175.610 175.510 0.048 0.000 1.234 324 N CA 0.052 53.124 53.050 0.037 0.000 0.952 324 N CB 0.969 39.480 38.487 0.039 0.000 1.158 324 N HN -0.033 nan 8.380 nan 0.000 0.463 325 E N -0.624 119.602 120.200 0.043 0.000 2.284 325 E HA 0.665 5.015 4.350 -0.000 0.000 0.255 325 E C -0.838 175.794 176.600 0.054 0.000 1.052 325 E CA -1.223 55.205 56.400 0.045 0.000 0.904 325 E CB 1.228 30.942 29.700 0.024 0.000 1.217 325 E HN 0.736 nan 8.360 nan 0.000 0.438 326 A N 0.862 123.711 122.820 0.048 0.000 2.353 326 A HA 0.431 4.751 4.320 -0.000 0.000 0.299 326 A C -0.806 176.802 177.584 0.040 0.000 1.089 326 A CA -0.677 51.403 52.037 0.072 0.000 0.736 326 A CB 1.205 20.274 19.000 0.116 0.000 1.195 326 A HN 0.419 nan 8.150 nan 0.000 0.447 327 T N 3.562 118.139 114.554 0.039 0.000 2.733 327 T HA 0.573 4.923 4.350 -0.000 0.000 0.294 327 T C -0.508 174.224 174.700 0.053 0.000 0.956 327 T CA 0.216 62.295 62.100 -0.034 0.000 0.987 327 T CB -0.563 68.288 68.868 -0.027 0.000 0.920 327 T HN 0.642 nan 8.240 nan 0.000 0.470 328 F N 1.198 121.113 119.950 -0.058 0.000 2.620 328 F HA 0.946 5.473 4.527 -0.000 0.000 0.320 328 F C -0.423 175.380 175.800 0.005 0.000 1.069 328 F CA -1.759 56.233 58.000 -0.013 0.000 0.953 328 F CB 0.833 39.821 39.000 -0.019 0.000 1.322 328 F HN 0.570 nan 8.300 nan 0.000 0.479 329 A N 1.350 124.332 122.820 0.269 0.000 2.347 329 A HA 0.954 5.274 4.320 -0.000 0.000 0.301 329 A C -1.281 176.481 177.584 0.298 0.000 1.163 329 A CA -0.788 51.343 52.037 0.156 0.000 0.860 329 A CB 1.205 20.265 19.000 0.100 0.000 1.367 329 A HN 0.960 nan 8.150 nan 0.000 0.461 330 I N -1.999 118.684 120.570 0.188 0.000 2.722 330 I HA 0.806 4.976 4.170 -0.000 0.000 0.295 330 I C -0.089 176.106 176.117 0.130 0.000 1.161 330 I CA -0.459 60.959 61.300 0.198 0.000 1.032 330 I CB 1.534 39.661 38.000 0.211 0.000 1.244 330 I HN 0.897 nan 8.210 nan 0.000 0.421 331 T N 0.345 114.974 114.554 0.126 0.000 2.665 331 T HA 0.748 5.098 4.350 -0.000 0.000 0.303 331 T C 0.833 175.584 174.700 0.084 0.000 1.334 331 T CA -0.239 61.916 62.100 0.092 0.000 1.011 331 T CB 0.923 69.841 68.868 0.084 0.000 1.573 331 T HN 0.903 nan 8.240 nan 0.000 0.492 332 A N 0.402 123.258 122.820 0.061 0.000 1.917 332 A HA 0.208 4.528 4.320 -0.000 0.000 0.219 332 A C 2.106 179.728 177.584 0.063 0.000 1.182 332 A CA 1.971 54.033 52.037 0.042 0.000 0.633 332 A CB -1.627 17.389 19.000 0.027 0.000 0.819 332 A HN 1.448 nan 8.150 nan 0.000 0.448 333 G N -1.173 107.684 108.800 0.096 0.000 3.340 333 G HA2 0.464 4.424 3.960 -0.000 0.000 0.240 333 G HA3 0.464 4.424 3.960 -0.000 0.000 0.240 333 G C 0.981 175.988 174.900 0.179 0.000 1.327 333 G CA 0.609 45.796 45.100 0.145 0.000 1.170 333 G HN 1.574 nan 8.290 nan 0.000 0.520 334 G N -0.090 108.793 108.800 0.139 0.000 2.512 334 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.240 334 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.240 334 G C -0.352 174.655 174.900 0.179 0.000 1.246 334 G CA -0.129 45.063 45.100 0.153 0.000 0.919 334 G HN 0.471 nan 8.290 nan 0.000 0.577 335 I N 2.338 123.016 120.570 0.179 0.000 2.385 335 I HA 0.706 4.876 4.170 -0.000 0.000 0.294 335 I C 1.131 177.372 176.117 0.207 0.000 0.988 335 I CA 0.870 62.288 61.300 0.197 0.000 1.265 335 I CB 1.080 39.148 38.000 0.113 0.000 1.388 335 I HN 1.263 nan 8.210 nan 0.000 0.480 336 G N 3.641 112.577 108.800 0.226 0.000 2.721 336 G HA2 0.396 4.356 3.960 -0.000 0.000 0.296 336 G HA3 0.396 4.356 3.960 -0.000 0.000 0.296 336 G C -1.497 173.525 174.900 0.204 0.000 1.383 336 G CA -0.707 44.507 45.100 0.190 0.000 0.788 336 G HN 0.425 nan 8.290 nan 0.000 0.500 337 D N 0.289 120.780 120.400 0.151 0.000 2.362 337 D HA 0.424 5.064 4.640 -0.000 0.000 0.242 337 D C 0.300 176.669 176.300 0.115 0.000 1.132 337 D CA 0.419 54.503 54.000 0.139 0.000 0.907 337 D CB 1.674 42.532 40.800 0.097 0.000 1.195 337 D HN 0.524 nan 8.370 nan 0.000 0.429 338 A N 2.392 125.272 122.820 0.102 0.000 2.366 338 A HA 0.254 4.574 4.320 -0.000 0.000 0.322 338 A C 0.543 178.153 177.584 0.044 0.000 1.397 338 A CA -0.707 51.367 52.037 0.062 0.000 0.984 338 A CB 0.056 19.077 19.000 0.036 0.000 1.149 338 A HN 0.476 nan 8.150 nan 0.000 0.540 339 K N 2.626 123.049 120.400 0.038 0.000 2.117 339 K HA 0.350 4.670 4.320 -0.000 0.000 0.240 339 K C 0.347 176.959 176.600 0.020 0.000 1.031 339 K CA -0.712 55.592 56.287 0.028 0.000 0.909 339 K CB 0.612 33.128 32.500 0.026 0.000 1.097 339 K HN 0.650 nan 8.250 nan 0.000 0.492 340 E N 0.000 120.210 120.200 0.016 0.000 2.725 340 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 340 E CA 0.000 56.407 56.400 0.012 0.000 0.976 340 E CB 0.000 29.706 29.700 0.011 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440