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_A 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 0.000 177.156 177.300 -0.241 0.000 1.155 83 P CA 0.000 63.048 63.100 -0.087 0.000 0.800 83 P CB 0.000 31.773 31.700 0.122 0.000 0.726 84 G N 0.113 108.551 108.800 -0.604 0.000 3.028 84 G HA2 0.392 4.352 3.960 -0.000 0.000 0.205 84 G HA3 0.392 4.352 3.960 -0.000 0.000 0.205 84 G C -0.120 174.504 174.900 -0.460 0.000 1.182 84 G CA 0.530 45.303 45.100 -0.546 0.000 0.860 84 G HN 0.343 nan 8.290 nan 0.000 0.507 85 F N -2.153 117.799 119.950 0.003 0.000 2.741 85 F HA 0.643 5.170 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 -3.120 54.879 58.000 -0.002 0.000 0.930 85 F CB 0.638 39.626 39.000 -0.019 0.000 1.312 85 F HN 0.012 nan 8.300 nan 0.000 0.450 86 L N -0.185 121.201 121.223 0.272 0.000 2.304 86 L HA 0.983 5.323 4.340 -0.000 0.000 0.268 86 L C 0.369 177.301 176.870 0.105 0.000 1.010 86 L CA -0.835 54.113 54.840 0.179 0.000 0.813 86 L CB 1.742 43.894 42.059 0.154 0.000 1.315 86 L HN 0.997 nan 8.230 nan 0.000 0.445 87 T N -1.640 112.980 114.554 0.111 0.000 2.726 87 T HA 0.421 4.771 4.350 -0.000 0.000 0.294 87 T C 1.154 175.923 174.700 0.116 0.000 1.013 87 T CA 0.102 62.257 62.100 0.091 0.000 0.996 87 T CB 1.156 70.109 68.868 0.142 0.000 1.016 87 T HN 0.881 nan 8.240 nan 0.000 0.529 88 A N 1.080 123.965 122.820 0.107 0.000 1.873 88 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 88 A C 1.977 179.694 177.584 0.220 0.000 1.186 88 A CA 1.366 53.486 52.037 0.138 0.000 0.616 88 A CB -1.229 17.829 19.000 0.096 0.000 0.823 88 A HN 0.883 nan 8.150 nan 0.000 0.442 89 F N 1.203 121.195 119.950 0.071 0.000 2.010 89 F HA -0.191 4.335 4.527 -0.000 0.000 0.296 89 F C 2.179 178.024 175.800 0.076 0.000 1.146 89 F CA 2.318 60.355 58.000 0.061 0.000 1.181 89 F CB -0.751 38.272 39.000 0.039 0.000 0.965 89 F HN 0.369 nan 8.300 nan 0.000 0.480 90 E N -1.376 118.833 120.200 0.015 0.000 2.284 90 E HA -0.316 4.034 4.350 -0.000 0.000 0.200 90 E C 1.922 178.490 176.600 -0.054 0.000 1.008 90 E CA 1.613 57.956 56.400 -0.096 0.000 0.829 90 E CB -0.549 29.200 29.700 0.082 0.000 0.744 90 E HN 0.659 nan 8.360 nan 0.000 0.491 91 Y N 0.514 120.758 120.300 -0.094 0.000 2.231 91 Y HA -0.050 4.500 4.550 -0.000 0.000 0.294 91 Y C 2.576 178.415 175.900 -0.101 0.000 1.120 91 Y CA 1.350 59.408 58.100 -0.069 0.000 1.141 91 Y CB -0.218 38.226 38.460 -0.027 0.000 1.022 91 Y HN -0.135 nan 8.280 nan 0.000 0.523 92 S N 0.010 115.656 115.700 -0.089 0.000 2.500 92 S HA -0.139 4.331 4.470 -0.000 0.000 0.239 92 S C 1.844 176.279 174.600 -0.275 0.000 0.989 92 S CA 0.966 59.057 58.200 -0.181 0.000 0.951 92 S CB -0.422 62.748 63.200 -0.050 0.000 0.759 92 S HN 0.516 nan 8.310 nan 0.000 0.523 93 E N 0.843 120.827 120.200 -0.361 0.000 2.072 93 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 93 E C 1.922 178.377 176.600 -0.243 0.000 0.985 93 E CA 1.017 57.202 56.400 -0.359 0.000 0.801 93 E CB -0.061 29.402 29.700 -0.394 0.000 0.750 93 E HN 0.337 nan 8.360 nan 0.000 0.452 94 K N 0.410 120.646 120.400 -0.273 0.000 2.044 94 K HA 0.041 4.361 4.320 -0.000 0.000 0.204 94 K C 1.994 178.441 176.600 -0.255 0.000 1.049 94 K CA 0.605 56.742 56.287 -0.249 0.000 0.945 94 K CB -0.203 32.124 32.500 -0.288 0.000 0.724 94 K HN -0.072 nan 8.250 nan 0.000 0.440 95 R N 0.883 121.161 120.500 -0.370 0.000 2.316 95 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 95 R C 0.979 177.201 176.300 -0.129 0.000 1.137 95 R CA 0.763 56.704 56.100 -0.265 0.000 1.012 95 R CB 0.018 30.152 30.300 -0.277 0.000 0.859 95 R HN 0.063 nan 8.270 nan 0.000 0.474 96 K N -0.197 120.136 120.400 -0.112 0.000 2.525 96 K HA 0.035 4.355 4.320 -0.000 0.000 0.192 96 K C 1.044 177.642 176.600 -0.003 0.000 1.029 96 K CA 0.492 56.748 56.287 -0.052 0.000 1.029 96 K CB 0.359 32.823 32.500 -0.060 0.000 0.814 96 K HN 0.114 nan 8.250 nan 0.000 0.503 97 M N 0.340 119.941 119.600 0.001 0.000 2.404 97 M HA 0.122 4.602 4.480 -0.000 0.000 0.271 97 M C 0.114 176.521 176.300 0.179 0.000 1.128 97 M CA -0.403 54.955 55.300 0.097 0.000 0.982 97 M CB -0.247 32.395 32.600 0.070 0.000 1.445 97 M HN -0.374 nan 8.290 nan 0.000 0.495 98 V N 3.390 123.339 119.914 0.058 0.000 2.470 98 V HA 0.221 4.341 4.120 -0.000 0.000 0.276 98 V C -0.313 175.840 176.094 0.099 0.000 1.040 98 V CA -0.177 62.102 62.300 -0.035 0.000 1.008 98 V CB -0.409 31.384 31.823 -0.050 0.000 0.990 98 V HN 0.362 nan 8.190 nan 0.000 0.477 99 F N 2.426 122.417 119.950 0.067 0.000 2.576 99 F HA 0.669 5.196 4.527 -0.000 0.000 0.313 99 F C -0.293 175.563 175.800 0.093 0.000 1.078 99 F CA -1.106 56.943 58.000 0.082 0.000 0.921 99 F CB 1.162 40.166 39.000 0.006 0.000 1.232 99 F HN 0.444 nan 8.300 nan 0.000 0.459 100 H N 2.696 121.734 119.070 -0.054 0.000 2.463 100 H HA 0.603 5.158 4.556 -0.000 0.000 0.332 100 H C -0.762 174.454 175.328 -0.187 0.000 1.127 100 H CA -0.943 55.009 56.048 -0.160 0.000 1.238 100 H CB 2.556 32.250 29.762 -0.115 0.000 1.478 100 H HN 0.501 nan 8.280 nan 0.000 0.499 101 I N 2.136 122.624 120.570 -0.136 0.000 2.355 101 I HA 0.026 4.196 4.170 -0.000 0.000 0.288 101 I C 0.693 176.730 176.117 -0.134 0.000 0.999 101 I CA -0.416 60.777 61.300 -0.178 0.000 1.163 101 I CB 1.817 39.688 38.000 -0.215 0.000 1.316 101 I HN 0.538 nan 8.210 nan 0.000 0.454 102 T N 3.536 118.062 114.554 -0.047 0.000 2.934 102 T HA -0.031 4.319 4.350 -0.000 0.000 0.306 102 T C 1.509 176.135 174.700 -0.124 0.000 1.042 102 T CA 0.434 62.506 62.100 -0.046 0.000 1.145 102 T CB 0.511 69.418 68.868 0.065 0.000 0.982 102 T HN 0.879 nan 8.240 nan 0.000 0.544 103 T N 1.897 116.331 114.554 -0.200 0.000 3.023 103 T HA 0.217 4.567 4.350 -0.000 0.000 0.266 103 T C 1.713 176.372 174.700 -0.068 0.000 1.093 103 T CA 0.938 62.868 62.100 -0.284 0.000 1.129 103 T CB -0.359 68.195 68.868 -0.524 0.000 0.899 103 T HN 1.352 nan 8.240 nan 0.000 0.491 104 G N 0.341 109.165 108.800 0.040 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 0.167 175.155 174.900 0.147 0.000 0.979 104 G CA 0.258 45.458 45.100 0.167 0.000 0.650 104 G HN 1.205 nan 8.290 nan 0.000 0.529 105 S N -0.168 115.606 115.700 0.124 0.000 2.774 105 S HA 0.539 5.009 4.470 -0.000 0.000 0.297 105 S C 1.225 175.929 174.600 0.173 0.000 1.143 105 S CA 0.367 58.675 58.200 0.180 0.000 1.090 105 S CB 1.119 64.473 63.200 0.256 0.000 1.019 105 S HN 0.337 nan 8.310 nan 0.000 0.482 106 Q N 2.652 122.533 119.800 0.134 0.000 2.062 106 Q HA -0.218 4.122 4.340 -0.000 0.000 0.209 106 Q C 1.467 177.550 176.000 0.138 0.000 0.996 106 Q CA 2.001 57.870 55.803 0.111 0.000 0.859 106 Q CB -0.184 28.604 28.738 0.084 0.000 0.920 106 Q HN 0.847 nan 8.270 nan 0.000 0.415 107 E N -0.335 119.961 120.200 0.161 0.000 2.409 107 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 107 E C 1.428 178.180 176.600 0.253 0.000 1.024 107 E CA 0.258 56.758 56.400 0.168 0.000 0.861 107 E CB 0.012 29.797 29.700 0.142 0.000 0.788 107 E HN 0.378 nan 8.360 nan 0.000 0.521 108 F N 0.540 120.532 119.950 0.070 0.000 2.262 108 F HA -0.109 4.418 4.527 -0.000 0.000 0.292 108 F C 1.673 177.476 175.800 0.005 0.000 1.081 108 F CA 0.228 58.246 58.000 0.030 0.000 1.355 108 F CB 0.360 39.307 39.000 -0.089 0.000 1.069 108 F HN -0.040 nan 8.300 nan 0.000 0.506 109 D N 0.829 121.299 120.400 0.116 0.000 2.218 109 D HA -0.205 4.435 4.640 -0.000 0.000 0.204 109 D C 1.882 178.216 176.300 0.056 0.000 0.976 109 D CA 0.991 54.985 54.000 -0.010 0.000 0.853 109 D CB -0.299 40.506 40.800 0.009 0.000 0.939 109 D HN 0.317 nan 8.370 nan 0.000 0.481 110 K N 0.530 120.994 120.400 0.106 0.000 2.148 110 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 110 K C 2.249 178.911 176.600 0.103 0.000 1.050 110 K CA 0.332 56.675 56.287 0.095 0.000 0.942 110 K CB 0.008 32.564 32.500 0.093 0.000 0.724 110 K HN 0.091 nan 8.250 nan 0.000 0.446 111 L N 0.566 121.879 121.223 0.150 0.000 2.131 111 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 111 L C 1.312 178.240 176.870 0.097 0.000 1.092 111 L CA 0.584 55.513 54.840 0.148 0.000 0.759 111 L CB -0.092 42.115 42.059 0.245 0.000 0.903 111 L HN 0.190 nan 8.230 nan 0.000 0.435 112 L N -0.622 120.636 121.223 0.059 0.000 2.607 112 L HA 0.267 4.607 4.340 -0.000 0.000 0.228 112 L C 1.393 178.292 176.870 0.050 0.000 1.123 112 L CA 0.193 55.026 54.840 -0.011 0.000 0.890 112 L CB -1.156 40.823 42.059 -0.133 0.000 1.103 112 L HN 0.223 nan 8.230 nan 0.000 0.468 113 G N 0.575 109.426 108.800 0.084 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 1.025 176.051 174.900 0.210 0.000 0.990 113 G CA 0.772 45.939 45.100 0.111 0.000 1.118 113 G HN 0.815 nan 8.290 nan 0.000 0.513 114 G N -2.181 106.726 108.800 0.180 0.000 2.901 114 G HA2 0.514 4.473 3.960 -0.000 0.000 0.194 114 G HA3 0.514 4.473 3.960 -0.000 0.000 0.194 114 G C 1.407 176.379 174.900 0.120 0.000 1.020 114 G CA 0.950 46.187 45.100 0.230 0.000 0.787 114 G HN 2.826 nan 8.290 nan 0.000 0.477 115 G N 0.205 108.998 108.800 -0.012 0.000 2.395 115 G HA2 0.229 4.189 3.960 -0.000 0.000 0.201 115 G HA3 0.229 4.189 3.960 -0.000 0.000 0.201 115 G C -0.401 174.309 174.900 -0.317 0.000 1.206 115 G CA -0.170 44.792 45.100 -0.230 0.000 1.210 115 G HN 0.980 nan 8.290 nan 0.000 0.557 116 I N 2.235 122.591 120.570 -0.358 0.000 2.754 116 I HA 0.435 4.605 4.170 -0.000 0.000 0.285 116 I C 0.864 176.725 176.117 -0.427 0.000 1.166 116 I CA 0.123 61.206 61.300 -0.363 0.000 1.417 116 I CB 1.003 38.791 38.000 -0.352 0.000 1.382 116 I HN 0.792 nan 8.210 nan 0.000 0.588 117 E N 2.835 122.765 120.200 -0.451 0.000 2.281 117 E HA 0.491 4.841 4.350 -0.000 0.000 0.257 117 E C -0.933 175.360 176.600 -0.511 0.000 0.971 117 E CA -0.571 55.473 56.400 -0.592 0.000 0.839 117 E CB 1.882 31.242 29.700 -0.566 0.000 1.238 117 E HN 0.574 nan 8.360 nan 0.000 0.412 118 S N 1.069 116.405 115.700 -0.607 0.000 2.718 118 S HA 0.364 4.834 4.470 -0.000 0.000 0.300 118 S C -0.005 174.413 174.600 -0.303 0.000 1.117 118 S CA -0.278 57.578 58.200 -0.573 0.000 1.002 118 S CB 0.361 62.955 63.200 -1.010 0.000 1.092 118 S HN 0.751 nan 8.310 nan 0.000 0.542 119 M N 0.331 119.824 119.600 -0.179 0.000 2.249 119 M HA -0.230 4.250 4.480 -0.000 0.000 0.198 119 M C -0.335 175.910 176.300 -0.092 0.000 0.394 119 M CA 0.843 56.091 55.300 -0.086 0.000 0.427 119 M CB -2.117 30.435 32.600 -0.080 0.000 1.307 119 M HN 0.727 nan 8.290 nan 0.000 0.924 120 A N 0.710 123.467 122.820 -0.105 0.000 2.534 120 A HA 0.645 4.965 4.320 -0.000 0.000 0.300 120 A C -0.447 177.083 177.584 -0.089 0.000 1.054 120 A CA -0.763 51.213 52.037 -0.102 0.000 0.858 120 A CB 0.930 19.849 19.000 -0.136 0.000 1.333 120 A HN 0.362 nan 8.150 nan 0.000 0.391 121 I N 2.462 122.990 120.570 -0.069 0.000 2.416 121 I HA 0.275 4.445 4.170 -0.000 0.000 0.288 121 I C 0.243 176.337 176.117 -0.038 0.000 1.051 121 I CA 0.300 61.568 61.300 -0.053 0.000 1.375 121 I CB 1.396 39.361 38.000 -0.058 0.000 1.407 121 I HN 0.607 nan 8.210 nan 0.000 0.516 122 T N 6.091 120.648 114.554 0.004 0.000 2.797 122 T HA 0.264 4.614 4.350 -0.000 0.000 0.279 122 T C -0.285 174.454 174.700 0.065 0.000 0.991 122 T CA -0.551 61.582 62.100 0.055 0.000 0.979 122 T CB 1.554 70.481 68.868 0.099 0.000 0.943 122 T HN 0.568 nan 8.240 nan 0.000 0.444 123 E N 1.576 121.807 120.200 0.052 0.000 2.212 123 E HA 0.666 5.016 4.350 -0.000 0.000 0.270 123 E C -1.121 175.536 176.600 0.094 0.000 0.956 123 E CA -1.017 55.393 56.400 0.017 0.000 0.825 123 E CB 1.132 30.869 29.700 0.061 0.000 1.167 123 E HN 0.673 nan 8.360 nan 0.000 0.400 124 A N 4.247 127.071 122.820 0.006 0.000 2.328 124 A HA 0.412 4.732 4.320 -0.000 0.000 0.318 124 A C -1.398 176.277 177.584 0.153 0.000 1.347 124 A CA -0.524 51.573 52.037 0.100 0.000 0.842 124 A CB -0.006 18.953 19.000 -0.068 0.000 1.148 124 A HN 0.495 nan 8.150 nan 0.000 0.499 125 F N 1.926 121.880 119.950 0.008 0.000 2.410 125 F HA 0.621 5.148 4.527 -0.000 0.000 0.348 125 F C 0.983 176.794 175.800 0.019 0.000 1.106 125 F CA 0.499 58.484 58.000 -0.024 0.000 1.163 125 F CB 1.810 40.768 39.000 -0.071 0.000 1.129 125 F HN 0.715 nan 8.300 nan 0.000 0.516 126 G N 2.926 111.712 108.800 -0.024 0.000 2.682 126 G HA2 0.335 4.295 3.960 -0.000 0.000 0.303 126 G HA3 0.335 4.295 3.960 -0.000 0.000 0.303 126 G C -1.625 173.278 174.900 0.005 0.000 1.341 126 G CA -0.576 44.545 45.100 0.035 0.000 0.784 126 G HN 0.415 nan 8.290 nan 0.000 0.497 127 E N -0.976 119.256 120.200 0.053 0.000 2.254 127 E HA 0.403 4.753 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 1.646 31.400 29.700 0.089 0.000 1.204 127 E HN 0.149 nan 8.360 nan 0.000 0.425 128 F N 1.297 121.240 119.950 -0.013 0.000 2.087 128 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 128 F C 1.354 177.158 175.800 0.006 0.000 1.100 128 F CA 1.616 59.611 58.000 -0.008 0.000 1.226 128 F CB 0.278 39.275 39.000 -0.004 0.000 0.983 128 F HN 0.143 nan 8.300 nan 0.000 0.479 129 R N 1.054 121.665 120.500 0.185 0.000 2.666 129 R HA 0.274 4.614 4.340 -0.000 0.000 0.275 129 R C -0.561 175.789 176.300 0.084 0.000 1.266 129 R CA -0.020 56.139 56.100 0.098 0.000 1.401 129 R CB 0.160 30.530 30.300 0.117 0.000 1.145 129 R HN 0.039 nan 8.270 nan 0.000 0.581 130 T N -0.798 113.799 114.554 0.071 0.000 2.945 130 T HA 0.313 4.663 4.350 -0.000 0.000 0.286 130 T C 1.363 176.141 174.700 0.129 0.000 1.025 130 T CA -0.452 61.707 62.100 0.099 0.000 1.039 130 T CB 1.958 70.880 68.868 0.090 0.000 1.068 130 T HN 0.549 nan 8.240 nan 0.000 0.497 131 G N 0.627 109.540 108.800 0.188 0.000 2.712 131 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.212 131 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.212 131 G C 1.411 176.463 174.900 0.253 0.000 1.142 131 G CA 0.186 45.427 45.100 0.236 0.000 0.789 131 G HN 0.801 nan 8.290 nan 0.000 0.535 132 K N 0.212 120.752 120.400 0.233 0.000 2.144 132 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 132 K C 2.021 178.756 176.600 0.225 0.000 1.047 132 K CA 1.903 58.334 56.287 0.240 0.000 0.927 132 K CB -1.023 31.542 32.500 0.108 0.000 0.716 132 K HN 0.125 nan 8.250 nan 0.000 0.454 133 T N 1.274 115.934 114.554 0.175 0.000 2.821 133 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 133 T C 1.947 176.814 174.700 0.277 0.000 1.046 133 T CA 1.223 63.437 62.100 0.189 0.000 1.139 133 T CB -0.052 68.914 68.868 0.162 0.000 0.871 133 T HN 0.299 nan 8.240 nan 0.000 0.454 134 Q N 0.714 120.690 119.800 0.295 0.000 2.020 134 Q HA 0.075 4.415 4.340 -0.000 0.000 0.198 134 Q C 2.471 178.673 176.000 0.337 0.000 0.974 134 Q CA 0.848 56.861 55.803 0.350 0.000 0.829 134 Q CB -0.812 28.076 28.738 0.250 0.000 0.894 134 Q HN 0.447 nan 8.270 nan 0.000 0.433 135 L N 1.094 122.483 121.223 0.277 0.000 2.013 135 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 135 L C 2.297 179.289 176.870 0.203 0.000 1.073 135 L CA 1.425 56.391 54.840 0.209 0.000 0.753 135 L CB -0.302 41.892 42.059 0.225 0.000 0.890 135 L HN 0.138 nan 8.230 nan 0.000 0.432 136 S N -0.771 115.123 115.700 0.323 0.000 2.381 136 S HA -0.310 4.160 4.470 -0.000 0.000 0.230 136 S C 1.571 176.320 174.600 0.249 0.000 1.052 136 S CA 2.021 60.427 58.200 0.344 0.000 1.068 136 S CB -0.747 62.667 63.200 0.357 0.000 0.918 136 S HN 0.663 nan 8.310 nan 0.000 0.448 137 H N 1.044 120.291 119.070 0.295 0.000 2.326 137 H HA -0.020 4.536 4.556 -0.000 0.000 0.301 137 H C 2.586 177.971 175.328 0.095 0.000 1.081 137 H CA 1.650 57.812 56.048 0.190 0.000 1.334 137 H CB -0.893 28.948 29.762 0.131 0.000 1.385 137 H HN 0.299 nan 8.280 nan 0.000 0.504 138 T N 1.558 116.226 114.554 0.190 0.000 2.594 138 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 138 T C 2.043 176.718 174.700 -0.042 0.000 1.070 138 T CA 1.806 63.932 62.100 0.043 0.000 1.166 138 T CB -0.596 68.298 68.868 0.044 0.000 0.862 138 T HN 0.221 nan 8.240 nan 0.000 0.436 139 L N 0.256 121.454 121.223 -0.042 0.000 2.275 139 L HA -0.039 4.301 4.340 -0.000 0.000 0.215 139 L C 2.865 179.741 176.870 0.010 0.000 1.119 139 L CA 0.436 55.229 54.840 -0.078 0.000 0.790 139 L CB -0.873 41.079 42.059 -0.178 0.000 0.919 139 L HN 0.394 nan 8.230 nan 0.000 0.443 140 C N -0.829 118.525 119.300 0.090 0.000 2.409 140 C HA -0.107 4.353 4.460 -0.000 0.000 0.284 140 C C 2.590 177.623 174.990 0.073 0.000 1.354 140 C CA 0.675 59.776 59.018 0.138 0.000 1.787 140 C CB -0.573 27.292 27.740 0.208 0.000 1.900 140 C HN 0.392 nan 8.230 nan 0.000 0.520 141 V N 0.059 119.965 119.914 -0.013 0.000 2.735 141 V HA -0.067 4.053 4.120 -0.000 0.000 0.234 141 V C 2.563 178.579 176.094 -0.131 0.000 1.121 141 V CA 1.871 64.117 62.300 -0.091 0.000 1.160 141 V CB -1.461 30.237 31.823 -0.208 0.000 0.908 141 V HN 0.528 nan 8.190 nan 0.000 0.495 142 T N 1.119 115.525 114.554 -0.248 0.000 2.731 142 T HA -0.350 4.000 4.350 -0.000 0.000 0.263 142 T C 1.504 176.241 174.700 0.061 0.000 1.033 142 T CA 2.027 64.042 62.100 -0.140 0.000 1.160 142 T CB -0.852 67.963 68.868 -0.088 0.000 0.849 142 T HN 0.623 nan 8.240 nan 0.000 0.469 143 A N 0.660 123.530 122.820 0.084 0.000 2.236 143 A HA 0.202 4.522 4.320 -0.000 0.000 0.214 143 A C 1.939 179.644 177.584 0.202 0.000 1.287 143 A CA 0.591 52.772 52.037 0.240 0.000 0.909 143 A CB -0.575 18.525 19.000 0.167 0.000 0.839 143 A HN 0.802 nan 8.150 nan 0.000 0.486 144 Q N -1.077 118.777 119.800 0.091 0.000 2.279 144 Q HA 0.239 4.579 4.340 -0.000 0.000 0.261 144 Q C -0.418 175.566 176.000 -0.026 0.000 0.796 144 Q CA -0.315 55.493 55.803 0.008 0.000 0.971 144 Q CB 0.377 29.120 28.738 0.008 0.000 1.179 144 Q HN 0.420 nan 8.270 nan 0.000 0.505 145 L N 3.691 124.931 121.223 0.029 0.000 2.361 145 L HA 0.345 4.685 4.340 -0.000 0.000 0.278 145 L C -2.282 174.602 176.870 0.024 0.000 1.113 145 L CA -1.393 53.488 54.840 0.068 0.000 0.849 145 L CB -0.629 41.551 42.059 0.201 0.000 1.155 145 L HN -0.121 nan 8.230 nan 0.000 0.452 146 P HA 0.352 nan 4.420 nan 0.000 0.269 146 P C 0.185 177.501 177.300 0.027 0.000 1.215 146 P CA -0.039 62.983 63.100 -0.130 0.000 0.780 146 P CB 0.999 32.620 31.700 -0.131 0.000 0.898 147 G N -0.284 108.568 108.800 0.087 0.000 2.682 147 G HA2 0.570 4.530 3.960 -0.000 0.000 0.303 147 G HA3 0.570 4.530 3.960 -0.000 0.000 0.303 147 G C -1.036 173.945 174.900 0.135 0.000 1.341 147 G CA -0.273 44.913 45.100 0.142 0.000 0.784 147 G HN 0.544 nan 8.290 nan 0.000 0.497 148 A N -1.356 121.526 122.820 0.102 0.000 2.672 148 A HA 0.425 4.745 4.320 -0.000 0.000 0.232 148 A C 1.941 179.568 177.584 0.072 0.000 1.121 148 A CA 2.027 54.100 52.037 0.060 0.000 0.829 148 A CB -0.752 18.264 19.000 0.026 0.000 1.027 148 A HN 2.831 nan 8.150 nan 0.000 0.515 149 G N -0.437 108.379 108.800 0.026 0.000 2.269 149 G HA2 0.150 4.110 3.960 -0.000 0.000 0.277 149 G HA3 0.150 4.110 3.960 -0.000 0.000 0.277 149 G C 1.712 176.652 174.900 0.065 0.000 1.008 149 G CA 1.225 46.342 45.100 0.028 0.000 0.774 149 G HN 2.973 nan 8.290 nan 0.000 0.511 150 G N -1.564 107.268 108.800 0.053 0.000 2.314 150 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.292 150 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.292 150 G C 0.153 175.081 174.900 0.047 0.000 1.059 150 G CA 0.704 45.822 45.100 0.029 0.000 0.982 150 G HN 2.035 nan 8.290 nan 0.000 0.505 151 Y N 0.783 121.062 120.300 -0.035 0.000 2.436 151 Y HA 0.502 5.052 4.550 -0.000 0.000 0.343 151 Y C -0.987 174.847 175.900 -0.110 0.000 1.008 151 Y CA -2.399 55.648 58.100 -0.088 0.000 1.241 151 Y CB 1.295 39.744 38.460 -0.018 0.000 1.153 151 Y HN 0.091 nan 8.280 nan 0.000 0.521 152 P HA 0.142 nan 4.420 nan 0.000 0.210 152 P C -0.360 176.403 177.300 -0.895 0.000 1.191 152 P CA 1.919 64.639 63.100 -0.634 0.000 0.917 152 P CB 0.096 31.534 31.700 -0.437 0.000 0.778 153 G N -2.570 105.462 108.800 -1.281 0.000 2.402 153 G HA2 0.435 4.395 3.960 -0.000 0.000 0.666 153 G HA3 0.435 4.395 3.960 -0.000 0.000 0.666 153 G C -0.718 173.993 174.900 -0.316 0.000 1.402 153 G CA -0.588 44.038 45.100 -0.791 0.000 0.920 153 G HN 0.479 nan 8.290 nan 0.000 0.651 154 G N 0.180 108.943 108.800 -0.062 0.000 2.600 154 G HA2 0.727 4.687 3.960 -0.000 0.000 0.293 154 G HA3 0.727 4.687 3.960 -0.000 0.000 0.293 154 G C -0.573 174.350 174.900 0.038 0.000 1.408 154 G CA -0.677 44.396 45.100 -0.046 0.000 0.782 154 G HN 0.591 nan 8.290 nan 0.000 0.482 155 K N -0.817 119.574 120.400 -0.015 0.000 2.159 155 K HA 0.488 4.808 4.320 -0.000 0.000 0.242 155 K C -0.037 176.849 176.600 0.476 0.000 1.043 155 K CA 0.192 56.541 56.287 0.103 0.000 0.856 155 K CB 0.300 32.619 32.500 -0.301 0.000 1.072 155 K HN 0.431 nan 8.250 nan 0.000 0.514 156 I N -0.036 120.894 120.570 0.600 0.000 3.102 156 I HA 0.317 4.487 4.170 -0.000 0.000 0.310 156 I C -0.824 175.339 176.117 0.076 0.000 1.246 156 I CA -0.919 60.579 61.300 0.329 0.000 0.979 156 I CB 2.027 40.153 38.000 0.209 0.000 1.267 156 I HN 0.186 nan 8.210 nan 0.000 0.451 157 I N 2.969 123.461 120.570 -0.129 0.000 2.439 157 I HA 0.278 4.448 4.170 -0.000 0.000 0.285 157 I C -1.268 174.776 176.117 -0.121 0.000 1.021 157 I CA -0.151 61.023 61.300 -0.210 0.000 1.091 157 I CB 1.605 39.351 38.000 -0.424 0.000 1.242 157 I HN 0.470 nan 8.210 nan 0.000 0.439 158 F N 7.482 127.307 119.950 -0.208 0.000 2.319 158 F HA 0.497 5.024 4.527 -0.000 0.000 0.356 158 F C 0.378 176.010 175.800 -0.280 0.000 1.100 158 F CA -0.530 57.322 58.000 -0.246 0.000 1.220 158 F CB 0.467 39.237 39.000 -0.382 0.000 1.506 158 F HN 0.280 nan 8.300 nan 0.000 0.512 159 I N 3.360 123.772 120.570 -0.263 0.000 2.517 159 I HA 0.038 4.208 4.170 -0.000 0.000 0.285 159 I C -0.168 175.842 176.117 -0.178 0.000 1.106 159 I CA 0.272 61.407 61.300 -0.276 0.000 1.402 159 I CB 0.285 38.095 38.000 -0.318 0.000 1.399 159 I HN 0.357 nan 8.210 nan 0.000 0.535 160 D N 5.236 125.589 120.400 -0.079 0.000 2.454 160 D HA 0.123 4.763 4.640 -0.000 0.000 0.225 160 D C 1.151 177.436 176.300 -0.024 0.000 1.081 160 D CA -0.398 53.674 54.000 0.119 0.000 0.864 160 D CB 1.226 42.307 40.800 0.468 0.000 1.040 160 D HN 0.671 nan 8.370 nan 0.000 0.517 161 T N 0.814 115.334 114.554 -0.057 0.000 2.732 161 T HA -0.109 4.241 4.350 -0.000 0.000 0.261 161 T C 1.368 176.058 174.700 -0.017 0.000 1.040 161 T CA 0.723 62.776 62.100 -0.077 0.000 1.145 161 T CB -0.054 68.756 68.868 -0.097 0.000 0.866 161 T HN 0.269 nan 8.240 nan 0.000 0.427 162 E N 1.591 121.800 120.200 0.016 0.000 2.072 162 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 162 E C 0.921 177.570 176.600 0.082 0.000 0.985 162 E CA 1.039 57.461 56.400 0.037 0.000 0.801 162 E CB -0.318 29.399 29.700 0.028 0.000 0.750 162 E HN 0.665 nan 8.360 nan 0.000 0.452 163 N N -1.015 117.771 118.700 0.142 0.000 3.197 163 N HA -0.102 4.638 4.740 -0.000 0.000 0.246 163 N C -0.594 175.014 175.510 0.162 0.000 1.139 163 N CA 0.917 54.074 53.050 0.178 0.000 0.747 163 N CB -1.442 37.131 38.487 0.143 0.000 1.117 163 N HN 0.012 nan 8.380 nan 0.000 0.552 164 T N -0.326 114.347 114.554 0.197 0.000 3.132 164 T HA 0.200 4.550 4.350 -0.000 0.000 0.274 164 T C 0.165 175.017 174.700 0.253 0.000 1.011 164 T CA -0.373 61.832 62.100 0.174 0.000 0.899 164 T CB -0.195 68.766 68.868 0.155 0.000 1.089 164 T HN 0.384 nan 8.240 nan 0.000 0.543 165 F N 3.583 123.558 119.950 0.041 0.000 2.543 165 F HA 0.319 4.846 4.527 -0.000 0.000 0.375 165 F C 0.151 175.879 175.800 -0.119 0.000 1.075 165 F CA -0.545 57.397 58.000 -0.096 0.000 1.225 165 F CB 0.417 39.121 39.000 -0.494 0.000 1.099 165 F HN -0.235 nan 8.300 nan 0.000 0.561 166 R N 7.219 127.423 120.500 -0.494 0.000 2.487 166 R HA 0.200 4.540 4.340 -0.000 0.000 0.288 166 R C -2.270 173.506 176.300 -0.873 0.000 1.394 166 R CA -1.727 53.943 56.100 -0.717 0.000 1.155 166 R CB 0.947 30.974 30.300 -0.456 0.000 1.156 166 R HN 0.454 nan 8.270 nan 0.000 0.553 167 P HA -0.262 nan 4.420 nan 0.000 0.217 167 P C 1.136 178.198 177.300 -0.397 0.000 1.151 167 P CA 1.323 64.036 63.100 -0.645 0.000 0.849 167 P CB 0.293 31.689 31.700 -0.507 0.000 0.787 168 D N -0.755 119.424 120.400 -0.369 0.000 2.158 168 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 168 D C 1.893 178.031 176.300 -0.269 0.000 0.995 168 D CA 1.189 55.023 54.000 -0.276 0.000 0.846 168 D CB -0.177 40.485 40.800 -0.232 0.000 0.941 168 D HN -0.073 nan 8.370 nan 0.000 0.456 169 R N 0.362 120.656 120.500 -0.343 0.000 2.120 169 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 169 R C 2.557 178.728 176.300 -0.214 0.000 1.123 169 R CA 0.279 56.191 56.100 -0.314 0.000 0.975 169 R CB -0.835 29.140 30.300 -0.542 0.000 0.866 169 R HN 0.399 nan 8.270 nan 0.000 0.446 170 L N 0.481 121.582 121.223 -0.203 0.000 1.948 170 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 170 L C 2.525 179.347 176.870 -0.080 0.000 1.074 170 L CA 1.995 56.787 54.840 -0.079 0.000 0.753 170 L CB -0.701 41.338 42.059 -0.034 0.000 0.888 170 L HN 0.194 nan 8.230 nan 0.000 0.432 171 R N -0.094 120.313 120.500 -0.155 0.000 2.276 171 R HA -0.232 4.108 4.340 -0.000 0.000 0.243 171 R C 1.376 177.548 176.300 -0.213 0.000 1.161 171 R CA 2.014 57.945 56.100 -0.283 0.000 1.007 171 R CB -0.640 29.334 30.300 -0.544 0.000 0.867 171 R HN 0.309 nan 8.270 nan 0.000 0.472 172 D N -0.012 120.312 120.400 -0.127 0.000 2.323 172 D HA 0.115 4.755 4.640 -0.000 0.000 0.209 172 D C 1.567 177.885 176.300 0.030 0.000 0.973 172 D CA 0.599 54.566 54.000 -0.056 0.000 0.874 172 D CB 0.236 40.992 40.800 -0.072 0.000 0.930 172 D HN 0.331 nan 8.370 nan 0.000 0.521 173 I N -0.246 120.347 120.570 0.039 0.000 2.685 173 I HA 0.016 4.186 4.170 -0.000 0.000 0.251 173 I C 2.279 178.498 176.117 0.169 0.000 1.102 173 I CA 0.480 61.841 61.300 0.100 0.000 1.442 173 I CB -0.172 37.847 38.000 0.031 0.000 1.194 173 I HN -0.085 nan 8.210 nan 0.000 0.448 174 A N 0.848 123.742 122.820 0.124 0.000 2.054 174 A HA -0.309 4.011 4.320 -0.000 0.000 0.223 174 A C 1.832 179.561 177.584 0.242 0.000 1.169 174 A CA 2.262 54.402 52.037 0.172 0.000 0.655 174 A CB -0.717 18.406 19.000 0.204 0.000 0.812 174 A HN 0.414 nan 8.150 nan 0.000 0.462 175 D N -0.845 119.701 120.400 0.243 0.000 2.078 175 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 175 D C 2.026 178.438 176.300 0.187 0.000 0.990 175 D CA 1.338 55.460 54.000 0.203 0.000 0.827 175 D CB -0.399 40.508 40.800 0.180 0.000 0.975 175 D HN 0.495 nan 8.370 nan 0.000 0.451 176 R N -0.331 120.307 120.500 0.229 0.000 2.261 176 R HA -0.142 4.197 4.340 -0.000 0.000 0.236 176 R C 0.822 177.155 176.300 0.055 0.000 1.141 176 R CA 0.824 57.020 56.100 0.161 0.000 1.001 176 R CB -0.098 30.333 30.300 0.219 0.000 0.866 176 R HN 0.132 nan 8.270 nan 0.000 0.468 177 F N 0.497 120.473 119.950 0.043 0.000 2.654 177 F HA 0.270 4.797 4.527 -0.000 0.000 0.303 177 F C 0.013 175.826 175.800 0.022 0.000 1.099 177 F CA -0.823 57.198 58.000 0.034 0.000 1.270 177 F CB 0.122 39.147 39.000 0.041 0.000 1.024 177 F HN -0.089 nan 8.300 nan 0.000 0.548 178 N N 1.699 120.488 118.700 0.148 0.000 2.650 178 N HA -0.162 4.578 4.740 -0.000 0.000 0.272 178 N C -1.007 174.542 175.510 0.064 0.000 1.058 178 N CA 0.500 53.594 53.050 0.073 0.000 0.765 178 N CB -0.898 37.607 38.487 0.029 0.000 0.902 178 N HN 0.067 nan 8.380 nan 0.000 0.551 179 V N -0.065 119.887 119.914 0.064 0.000 2.971 179 V HA 0.214 4.334 4.120 -0.000 0.000 0.309 179 V C 0.270 176.341 176.094 -0.037 0.000 1.130 179 V CA -1.039 61.279 62.300 0.030 0.000 0.964 179 V CB 2.417 34.284 31.823 0.072 0.000 1.029 179 V HN 0.253 nan 8.190 nan 0.000 0.427 180 D N 1.829 122.193 120.400 -0.059 0.000 2.583 180 D HA -0.052 4.588 4.640 -0.000 0.000 0.232 180 D C 1.084 177.372 176.300 -0.020 0.000 1.128 180 D CA 0.683 54.624 54.000 -0.099 0.000 0.859 180 D CB 0.592 41.367 40.800 -0.042 0.000 1.169 180 D HN 0.591 nan 8.370 nan 0.000 0.481 181 H N 2.765 121.840 119.070 0.009 0.000 2.267 181 H HA -0.115 4.441 4.556 -0.000 0.000 0.302 181 H C 1.460 176.790 175.328 0.003 0.000 1.056 181 H CA 1.333 57.383 56.048 0.003 0.000 1.269 181 H CB -0.559 29.200 29.762 -0.004 0.000 1.385 181 H HN 0.631 nan 8.280 nan 0.000 0.501 182 D N 1.201 121.688 120.400 0.145 0.000 2.276 182 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 182 D C 1.897 178.233 176.300 0.060 0.000 1.004 182 D CA 1.199 55.245 54.000 0.077 0.000 0.898 182 D CB 0.039 40.869 40.800 0.050 0.000 0.906 182 D HN 0.376 nan 8.370 nan 0.000 0.457 183 A N 0.319 123.172 122.820 0.055 0.000 1.823 183 A HA -0.088 4.231 4.320 -0.000 0.000 0.214 183 A C 2.683 180.299 177.584 0.053 0.000 1.225 183 A CA 1.946 54.007 52.037 0.040 0.000 0.604 183 A CB -1.094 17.920 19.000 0.023 0.000 0.878 183 A HN 0.143 nan 8.150 nan 0.000 0.450 184 V N 0.691 120.644 119.914 0.064 0.000 2.252 184 V HA -0.342 3.778 4.120 -0.000 0.000 0.255 184 V C 2.560 178.703 176.094 0.082 0.000 1.071 184 V CA 2.170 64.511 62.300 0.068 0.000 1.050 184 V CB -1.073 30.795 31.823 0.074 0.000 0.654 184 V HN 0.511 nan 8.190 nan 0.000 0.448 185 L N -0.258 121.011 121.223 0.077 0.000 2.017 185 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 185 L C 2.367 179.293 176.870 0.092 0.000 1.073 185 L CA 2.196 57.085 54.840 0.081 0.000 0.745 185 L CB -1.453 40.633 42.059 0.044 0.000 0.894 185 L HN 0.423 nan 8.230 nan 0.000 0.432 186 D N -0.144 120.300 120.400 0.072 0.000 2.351 186 D HA -0.170 4.470 4.640 -0.000 0.000 0.216 186 D C 1.657 178.003 176.300 0.076 0.000 0.968 186 D CA 0.524 54.565 54.000 0.068 0.000 0.899 186 D CB 0.046 40.873 40.800 0.045 0.000 0.907 186 D HN 0.244 nan 8.370 nan 0.000 0.514 187 N N -0.269 118.482 118.700 0.084 0.000 2.336 187 N HA -0.013 4.726 4.740 -0.000 0.000 0.189 187 N C -0.703 174.896 175.510 0.148 0.000 1.113 187 N CA 0.111 53.215 53.050 0.090 0.000 0.858 187 N CB 1.062 39.590 38.487 0.068 0.000 0.970 187 N HN -0.076 nan 8.380 nan 0.000 0.471 188 V N 2.127 122.146 119.914 0.175 0.000 2.531 188 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 188 V C -0.328 175.904 176.094 0.230 0.000 1.034 188 V CA -0.866 61.561 62.300 0.212 0.000 0.865 188 V CB 2.733 34.681 31.823 0.208 0.000 0.995 188 V HN -0.015 nan 8.190 nan 0.000 0.424 189 L N 4.971 126.333 121.223 0.232 0.000 2.260 189 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 189 L C -0.845 176.122 176.870 0.162 0.000 1.057 189 L CA -0.061 54.893 54.840 0.189 0.000 0.811 189 L CB 0.849 43.000 42.059 0.153 0.000 1.184 189 L HN 0.704 nan 8.230 nan 0.000 0.429 190 Y N 3.665 123.993 120.300 0.048 0.000 2.360 190 Y HA 0.643 5.193 4.550 -0.000 0.000 0.337 190 Y C -0.303 175.608 175.900 0.018 0.000 1.039 190 Y CA -1.064 57.051 58.100 0.025 0.000 1.109 190 Y CB 1.780 40.334 38.460 0.157 0.000 1.201 190 Y HN 0.602 nan 8.280 nan 0.000 0.458 191 A N 6.750 129.035 122.820 -0.891 0.000 2.456 191 A HA 0.555 4.875 4.320 -0.000 0.000 0.288 191 A C -1.204 175.920 177.584 -0.767 0.000 1.042 191 A CA -0.910 50.716 52.037 -0.684 0.000 0.738 191 A CB 1.050 19.819 19.000 -0.386 0.000 1.266 191 A HN 0.806 nan 8.150 nan 0.000 0.407 192 R N 1.217 121.347 120.500 -0.617 0.000 2.340 192 R HA 0.540 4.880 4.340 -0.000 0.000 0.300 192 R C 0.132 176.151 176.300 -0.467 0.000 1.069 192 R CA 0.025 55.814 56.100 -0.518 0.000 0.984 192 R CB 1.502 31.480 30.300 -0.538 0.000 1.003 192 R HN 0.825 nan 8.270 nan 0.000 0.459 193 A N 3.676 126.268 122.820 -0.380 0.000 2.260 193 A HA 0.308 4.628 4.320 -0.000 0.000 0.308 193 A C -0.364 177.118 177.584 -0.170 0.000 1.254 193 A CA -0.467 51.450 52.037 -0.200 0.000 0.874 193 A CB 0.320 19.194 19.000 -0.211 0.000 1.153 193 A HN 0.916 nan 8.150 nan 0.000 0.527 194 Y N 1.673 122.150 120.300 0.295 0.000 2.351 194 Y HA 0.083 4.633 4.550 -0.000 0.000 0.291 194 Y C 1.931 177.805 175.900 -0.044 0.000 1.153 194 Y CA 0.913 59.015 58.100 0.003 0.000 1.193 194 Y CB 0.353 38.707 38.460 -0.176 0.000 1.187 194 Y HN 0.712 nan 8.280 nan 0.000 0.524 195 T N -3.031 111.607 114.554 0.140 0.000 2.937 195 T HA 0.245 4.594 4.350 -0.000 0.000 0.283 195 T C 0.748 175.379 174.700 -0.116 0.000 1.012 195 T CA -0.559 61.544 62.100 0.006 0.000 0.997 195 T CB 1.660 70.541 68.868 0.021 0.000 1.136 195 T HN -0.026 nan 8.240 nan 0.000 0.551 196 S N -0.124 115.423 115.700 -0.255 0.000 2.603 196 S HA 0.061 4.531 4.470 -0.000 0.000 0.220 196 S C 1.425 175.898 174.600 -0.211 0.000 0.967 196 S CA -0.079 57.776 58.200 -0.575 0.000 0.920 196 S CB -0.214 62.484 63.200 -0.836 0.000 0.773 196 S HN 0.742 nan 8.310 nan 0.000 0.529 197 E N 0.905 121.076 120.200 -0.048 0.000 2.244 197 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 197 E C 1.629 178.262 176.600 0.054 0.000 0.939 197 E CA 0.491 56.912 56.400 0.036 0.000 0.884 197 E CB -0.187 29.542 29.700 0.048 0.000 0.850 197 E HN 0.550 nan 8.360 nan 0.000 0.481 198 H N 1.654 120.694 119.070 -0.051 0.000 2.293 198 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 198 H C 2.180 177.465 175.328 -0.071 0.000 1.082 198 H CA 2.744 58.766 56.048 -0.043 0.000 1.308 198 H CB -0.242 29.504 29.762 -0.027 0.000 1.375 198 H HN 0.137 nan 8.280 nan 0.000 0.495 199 Q N -0.834 118.863 119.800 -0.172 0.000 2.082 199 Q HA -0.217 4.123 4.340 -0.000 0.000 0.211 199 Q C 2.060 177.962 176.000 -0.164 0.000 1.002 199 Q CA 2.491 58.152 55.803 -0.237 0.000 0.868 199 Q CB -0.146 28.473 28.738 -0.199 0.000 0.931 199 Q HN 0.434 nan 8.270 nan 0.000 0.414 200 M N -0.100 119.466 119.600 -0.056 0.000 2.349 200 M HA -0.059 4.421 4.480 -0.000 0.000 0.266 200 M C 1.715 177.987 176.300 -0.047 0.000 1.076 200 M CA 1.040 56.325 55.300 -0.025 0.000 1.126 200 M CB -0.402 32.227 32.600 0.049 0.000 1.392 200 M HN 0.262 nan 8.290 nan 0.000 0.440 201 E N 0.574 120.747 120.200 -0.045 0.000 2.118 201 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 201 E C 2.082 178.655 176.600 -0.045 0.000 0.992 201 E CA 1.157 57.544 56.400 -0.020 0.000 0.804 201 E CB -0.296 29.422 29.700 0.030 0.000 0.741 201 E HN 0.503 nan 8.360 nan 0.000 0.458 202 L N 0.150 121.284 121.223 -0.148 0.000 2.007 202 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 202 L C 2.581 179.359 176.870 -0.154 0.000 1.073 202 L CA 0.596 55.337 54.840 -0.165 0.000 0.744 202 L CB -0.585 41.272 42.059 -0.336 0.000 0.898 202 L HN 0.149 nan 8.230 nan 0.000 0.435 203 L N 0.159 121.273 121.223 -0.181 0.000 2.064 203 L HA -0.307 4.033 4.340 -0.000 0.000 0.216 203 L C 2.085 178.854 176.870 -0.168 0.000 1.077 203 L CA 1.958 56.678 54.840 -0.199 0.000 0.766 203 L CB -1.099 40.873 42.059 -0.146 0.000 0.890 203 L HN 0.437 nan 8.230 nan 0.000 0.435 204 D N -2.055 118.294 120.400 -0.085 0.000 2.371 204 D HA -0.188 4.452 4.640 -0.000 0.000 0.221 204 D C 1.794 178.096 176.300 0.004 0.000 0.986 204 D CA 0.704 54.674 54.000 -0.050 0.000 0.899 204 D CB 0.187 40.973 40.800 -0.023 0.000 0.902 204 D HN 0.531 nan 8.370 nan 0.000 0.530 205 Y N 0.451 120.648 120.300 -0.172 0.000 2.396 205 Y HA -0.093 4.457 4.550 -0.000 0.000 0.292 205 Y C 2.165 177.927 175.900 -0.231 0.000 1.128 205 Y CA 0.107 58.115 58.100 -0.153 0.000 1.194 205 Y CB 0.189 38.573 38.460 -0.127 0.000 1.124 205 Y HN -0.272 nan 8.280 nan 0.000 0.543 206 V N 1.779 121.456 119.914 -0.395 0.000 2.370 206 V HA -0.419 3.701 4.120 -0.000 0.000 0.252 206 V C 2.667 178.268 176.094 -0.822 0.000 1.068 206 V CA 1.823 63.674 62.300 -0.749 0.000 1.061 206 V CB -1.602 29.725 31.823 -0.826 0.000 0.656 206 V HN 0.593 nan 8.190 nan 0.000 0.455 207 A N 0.320 122.819 122.820 -0.534 0.000 1.834 207 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 207 A C 2.541 180.013 177.584 -0.186 0.000 1.203 207 A CA 2.589 54.343 52.037 -0.471 0.000 0.621 207 A CB -1.314 17.544 19.000 -0.237 0.000 0.841 207 A HN 0.669 nan 8.150 nan 0.000 0.446 208 A N -0.264 122.572 122.820 0.027 0.000 1.944 208 A HA -0.354 3.966 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 3.163 55.312 52.037 0.188 0.000 0.668 208 A CB -0.602 18.541 19.000 0.239 0.000 0.830 208 A HN 0.531 nan 8.150 nan 0.000 0.471 209 K N -1.507 119.027 120.400 0.223 0.000 2.211 209 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 209 K C 1.321 178.208 176.600 0.477 0.000 1.050 209 K CA 1.261 57.740 56.287 0.319 0.000 0.945 209 K CB -0.415 32.246 32.500 0.269 0.000 0.732 209 K HN 0.398 nan 8.250 nan 0.000 0.451 210 F N -0.776 119.175 119.950 0.002 0.000 2.270 210 F HA 0.073 4.600 4.527 -0.000 0.000 0.295 210 F C 2.152 178.035 175.800 0.140 0.000 1.087 210 F CA 0.873 58.849 58.000 -0.040 0.000 1.365 210 F CB -0.844 37.842 39.000 -0.524 0.000 1.056 210 F HN 0.223 nan 8.300 nan 0.000 0.506 211 H N -0.132 119.082 119.070 0.240 0.000 2.470 211 H HA 0.017 4.573 4.556 -0.000 0.000 0.289 211 H C 1.911 177.394 175.328 0.258 0.000 1.033 211 H CA 1.370 57.672 56.048 0.422 0.000 1.331 211 H CB 0.102 30.076 29.762 0.353 0.000 1.414 211 H HN 0.251 nan 8.280 nan 0.000 0.545 212 E N -0.155 120.174 120.200 0.214 0.000 1.992 212 E HA -0.139 4.211 4.350 -0.000 0.000 0.202 212 E C 0.408 177.039 176.600 0.052 0.000 1.007 212 E CA 1.304 57.768 56.400 0.107 0.000 0.857 212 E CB 0.081 29.868 29.700 0.145 0.000 0.796 212 E HN 0.270 nan 8.360 nan 0.000 0.486 213 E N -0.450 119.796 120.200 0.076 0.000 2.235 213 E HA 0.547 4.897 4.350 -0.000 0.000 0.265 213 E C -1.504 175.127 176.600 0.052 0.000 0.940 213 E CA -0.610 55.807 56.400 0.028 0.000 0.819 213 E CB 1.701 31.393 29.700 -0.013 0.000 1.206 213 E HN 0.245 nan 8.360 nan 0.000 0.409 214 A N 0.616 123.449 122.820 0.021 0.000 2.437 214 A HA 0.694 5.014 4.320 -0.000 0.000 0.292 214 A C 0.692 178.257 177.584 -0.031 0.000 1.173 214 A CA -0.334 51.724 52.037 0.034 0.000 0.785 214 A CB 0.822 19.871 19.000 0.082 0.000 1.351 214 A HN 1.233 nan 8.150 nan 0.000 0.431 215 G N -0.722 108.059 108.800 -0.031 0.000 2.189 215 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.267 215 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.267 215 G C 0.780 175.610 174.900 -0.117 0.000 0.975 215 G CA 1.216 46.279 45.100 -0.061 0.000 0.644 215 G HN 1.672 nan 8.290 nan 0.000 0.537 216 I N -2.655 117.813 120.570 -0.169 0.000 2.729 216 I HA 0.418 4.588 4.170 -0.000 0.000 0.256 216 I C 1.159 177.121 176.117 -0.259 0.000 1.115 216 I CA -0.050 61.092 61.300 -0.262 0.000 1.446 216 I CB -1.068 36.693 38.000 -0.399 0.000 1.176 216 I HN 0.106 nan 8.210 nan 0.000 0.446 217 F N 3.361 123.163 119.950 -0.247 0.000 2.413 217 F HA 0.315 4.842 4.527 -0.000 0.000 0.359 217 F C 1.243 176.913 175.800 -0.216 0.000 1.122 217 F CA -0.657 57.165 58.000 -0.297 0.000 1.160 217 F CB 0.900 39.492 39.000 -0.680 0.000 1.146 217 F HN -0.051 nan 8.300 nan 0.000 0.514 218 K N 4.389 124.906 120.400 0.195 0.000 2.353 218 K HA 0.296 4.616 4.320 -0.000 0.000 0.195 218 K C -0.233 176.531 176.600 0.274 0.000 1.031 218 K CA 0.274 56.717 56.287 0.260 0.000 1.079 218 K CB 1.040 33.704 32.500 0.273 0.000 0.857 218 K HN 0.524 nan 8.250 nan 0.000 0.535 219 L N 0.740 122.080 121.223 0.195 0.000 2.472 219 L HA 0.421 4.761 4.340 -0.000 0.000 0.260 219 L C -1.791 175.136 176.870 0.094 0.000 0.963 219 L CA -0.800 54.116 54.840 0.128 0.000 0.829 219 L CB 2.100 44.215 42.059 0.094 0.000 1.348 219 L HN -0.103 nan 8.230 nan 0.000 0.408 220 L N 6.061 127.318 121.223 0.057 0.000 2.388 220 L HA 0.463 4.803 4.340 -0.000 0.000 0.267 220 L C -1.329 175.481 176.870 -0.099 0.000 0.995 220 L CA -0.520 54.304 54.840 -0.027 0.000 0.864 220 L CB 1.641 43.691 42.059 -0.015 0.000 1.216 220 L HN 0.597 nan 8.230 nan 0.000 0.430 221 I N 6.372 126.826 120.570 -0.193 0.000 2.330 221 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 221 I C -0.852 174.923 176.117 -0.569 0.000 1.001 221 I CA -0.284 60.827 61.300 -0.317 0.000 1.193 221 I CB 1.022 38.806 38.000 -0.359 0.000 1.345 221 I HN 0.421 nan 8.210 nan 0.000 0.461 222 I N 8.072 128.369 120.570 -0.455 0.000 2.411 222 I HA 0.377 4.547 4.170 -0.000 0.000 0.284 222 I C -1.144 174.723 176.117 -0.416 0.000 1.012 222 I CA -0.457 60.584 61.300 -0.433 0.000 1.119 222 I CB 1.399 39.228 38.000 -0.285 0.000 1.261 222 I HN 0.557 nan 8.210 nan 0.000 0.448 223 D N 6.256 126.406 120.400 -0.417 0.000 2.686 223 D HA 0.323 4.963 4.640 -0.000 0.000 0.249 223 D C -1.082 175.131 176.300 -0.145 0.000 1.260 223 D CA -0.283 53.544 54.000 -0.287 0.000 0.910 223 D CB 2.007 42.641 40.800 -0.277 0.000 1.323 223 D HN 0.440 nan 8.370 nan 0.000 0.561 224 S N 2.833 118.461 115.700 -0.120 0.000 2.578 224 S HA 0.382 4.852 4.470 -0.000 0.000 0.301 224 S C 1.269 175.804 174.600 -0.109 0.000 1.091 224 S CA -0.904 57.210 58.200 -0.143 0.000 1.032 224 S CB 2.039 65.169 63.200 -0.116 0.000 1.064 224 S HN 0.601 nan 8.310 nan 0.000 0.508 225 I N 1.110 121.623 120.570 -0.095 0.000 2.162 225 I HA -0.130 4.040 4.170 -0.000 0.000 0.238 225 I C 2.044 178.236 176.117 0.126 0.000 1.076 225 I CA 1.025 62.321 61.300 -0.007 0.000 1.353 225 I CB -0.136 37.850 38.000 -0.024 0.000 1.063 225 I HN 0.621 nan 8.210 nan 0.000 0.408 226 M N 1.085 120.737 119.600 0.087 0.000 2.286 226 M HA -0.258 4.222 4.480 -0.000 0.000 0.262 226 M C 2.624 179.004 176.300 0.133 0.000 1.071 226 M CA 2.196 57.586 55.300 0.151 0.000 1.091 226 M CB -1.783 30.848 32.600 0.051 0.000 1.260 226 M HN 0.493 nan 8.290 nan 0.000 0.442 227 A N 0.328 123.159 122.820 0.018 0.000 1.971 227 A HA -0.291 4.029 4.320 -0.000 0.000 0.231 227 A C 2.251 179.800 177.584 -0.059 0.000 1.546 227 A CA 2.542 54.560 52.037 -0.033 0.000 0.716 227 A CB -1.550 17.413 19.000 -0.062 0.000 0.839 227 A HN 0.615 nan 8.150 nan 0.000 0.513 228 L N -2.575 118.597 121.223 -0.085 0.000 2.376 228 L HA -0.015 4.324 4.340 -0.000 0.000 0.219 228 L C 2.067 178.765 176.870 -0.286 0.000 1.133 228 L CA 0.967 55.690 54.840 -0.195 0.000 0.816 228 L CB -0.143 41.756 42.059 -0.267 0.000 0.933 228 L HN 0.472 nan 8.230 nan 0.000 0.449 229 F N -0.617 119.289 119.950 -0.073 0.000 2.387 229 F HA 0.038 4.565 4.527 -0.000 0.000 0.294 229 F C 2.441 178.173 175.800 -0.113 0.000 1.093 229 F CA 0.417 58.384 58.000 -0.055 0.000 1.420 229 F CB -0.046 38.944 39.000 -0.017 0.000 1.086 229 F HN -0.149 nan 8.300 nan 0.000 0.531 230 R N -0.053 120.439 120.500 -0.014 0.000 2.249 230 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 230 R C 1.768 177.603 176.300 -0.775 0.000 1.121 230 R CA 0.679 56.613 56.100 -0.276 0.000 0.997 230 R CB -0.475 29.699 30.300 -0.210 0.000 0.867 230 R HN 0.203 nan 8.270 nan 0.000 0.465 231 V N 1.046 120.701 119.914 -0.432 0.000 2.278 231 V HA -0.192 3.928 4.120 -0.000 0.000 0.231 231 V C 1.045 176.997 176.094 -0.236 0.000 1.048 231 V CA 1.862 63.929 62.300 -0.389 0.000 1.015 231 V CB -0.361 31.340 31.823 -0.203 0.000 0.652 231 V HN 0.195 nan 8.190 nan 0.000 0.466 232 D N 0.860 121.220 120.400 -0.068 0.000 2.417 232 D HA -0.093 4.547 4.640 -0.000 0.000 0.225 232 D C 0.766 177.211 176.300 0.241 0.000 0.983 232 D CA 0.432 54.472 54.000 0.067 0.000 0.949 232 D CB -0.786 40.031 40.800 0.029 0.000 0.879 232 D HN 0.591 nan 8.370 nan 0.000 0.520 233 F N -0.841 119.145 119.950 0.059 0.000 2.539 233 F HA 0.164 4.691 4.527 -0.000 0.000 0.340 233 F C 0.454 176.277 175.800 0.039 0.000 1.185 233 F CA -0.797 57.241 58.000 0.062 0.000 1.333 233 F CB 0.550 39.591 39.000 0.068 0.000 1.152 233 F HN -0.335 nan 8.300 nan 0.000 0.602 234 S N 2.618 118.352 115.700 0.057 0.000 2.912 234 S HA 0.481 4.951 4.470 -0.000 0.000 0.184 234 S C 0.441 174.821 174.600 -0.368 0.000 1.390 234 S CA 0.076 58.222 58.200 -0.089 0.000 1.088 234 S CB -0.153 63.031 63.200 -0.027 0.000 1.284 234 S HN 1.290 nan 8.310 nan 0.000 0.502 235 G N 2.509 110.801 108.800 -0.848 0.000 2.804 235 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.230 235 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.230 235 G C 0.063 174.495 174.900 -0.780 0.000 1.386 235 G CA -0.764 43.818 45.100 -0.864 0.000 0.875 235 G HN 0.469 nan 8.290 nan 0.000 0.557 236 R N 0.987 121.225 120.500 -0.436 0.000 2.340 236 R HA 0.151 4.491 4.340 -0.000 0.000 0.215 236 R C 1.975 178.182 176.300 -0.156 0.000 1.017 236 R CA 1.092 57.051 56.100 -0.235 0.000 1.111 236 R CB -0.642 29.586 30.300 -0.120 0.000 1.049 236 R HN 0.824 nan 8.270 nan 0.000 0.490 237 G N 0.049 108.743 108.800 -0.176 0.000 2.743 237 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.206 237 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.206 237 G C 0.949 175.796 174.900 -0.088 0.000 1.115 237 G CA -0.157 44.878 45.100 -0.107 0.000 0.782 237 G HN 0.198 nan 8.290 nan 0.000 0.524 238 E N 0.530 120.661 120.200 -0.114 0.000 2.496 238 E HA 0.332 4.682 4.350 -0.000 0.000 0.200 238 E C 1.984 178.571 176.600 -0.022 0.000 1.016 238 E CA -0.285 56.080 56.400 -0.058 0.000 0.962 238 E CB -0.417 29.256 29.700 -0.045 0.000 1.071 238 E HN 0.267 nan 8.360 nan 0.000 0.457 239 L N -0.216 120.989 121.223 -0.030 0.000 2.129 239 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 239 L C 2.206 179.093 176.870 0.029 0.000 1.087 239 L CA 1.320 56.175 54.840 0.025 0.000 0.757 239 L CB -0.596 41.471 42.059 0.014 0.000 0.896 239 L HN 0.320 nan 8.230 nan 0.000 0.434 240 A N -0.771 122.054 122.820 0.008 0.000 2.024 240 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 240 A C 2.243 179.837 177.584 0.017 0.000 1.164 240 A CA 1.582 53.623 52.037 0.007 0.000 0.643 240 A CB -0.275 18.723 19.000 -0.002 0.000 0.806 240 A HN 0.331 nan 8.150 nan 0.000 0.451 241 E N -0.802 119.417 120.200 0.032 0.000 2.318 241 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 241 E C 2.113 178.752 176.600 0.065 0.000 0.998 241 E CA 0.391 56.818 56.400 0.045 0.000 0.859 241 E CB -0.118 29.615 29.700 0.056 0.000 0.812 241 E HN 0.734 nan 8.360 nan 0.000 0.492 242 R N 0.401 120.950 120.500 0.082 0.000 2.052 242 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 242 R C 1.986 178.285 176.300 -0.001 0.000 1.145 242 R CA 0.842 56.999 56.100 0.096 0.000 0.952 242 R CB 0.043 30.447 30.300 0.174 0.000 0.847 242 R HN -0.029 nan 8.270 nan 0.000 0.431 243 Q N 0.641 120.446 119.800 0.009 0.000 2.135 243 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 243 Q C 1.980 177.953 176.000 -0.045 0.000 0.981 243 Q CA 1.345 57.138 55.803 -0.016 0.000 0.856 243 Q CB -0.297 28.447 28.738 0.010 0.000 0.902 243 Q HN 0.467 nan 8.270 nan 0.000 0.425 244 Q N 0.840 120.624 119.800 -0.026 0.000 2.016 244 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 244 Q C 1.832 177.804 176.000 -0.046 0.000 0.978 244 Q CA 1.138 56.925 55.803 -0.028 0.000 0.833 244 Q CB 0.152 28.886 28.738 -0.007 0.000 0.895 244 Q HN 0.139 nan 8.270 nan 0.000 0.427 245 K N 0.693 121.070 120.400 -0.038 0.000 2.057 245 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 245 K C 2.279 178.763 176.600 -0.193 0.000 1.049 245 K CA 0.611 56.873 56.287 -0.042 0.000 0.931 245 K CB -0.703 31.836 32.500 0.065 0.000 0.714 245 K HN 0.189 nan 8.250 nan 0.000 0.440 246 L N 1.058 122.060 121.223 -0.368 0.000 1.990 246 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 246 L C 2.149 178.823 176.870 -0.328 0.000 1.072 246 L CA 2.282 56.754 54.840 -0.614 0.000 0.755 246 L CB -0.636 41.135 42.059 -0.481 0.000 0.889 246 L HN 0.172 nan 8.230 nan 0.000 0.432 247 A N -1.722 120.988 122.820 -0.184 0.000 2.067 247 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 247 A C 2.225 179.762 177.584 -0.079 0.000 1.156 247 A CA 1.097 53.068 52.037 -0.110 0.000 0.683 247 A CB -0.569 18.384 19.000 -0.079 0.000 0.808 247 A HN 0.646 nan 8.150 nan 0.000 0.455 248 Q N -1.052 118.701 119.800 -0.079 0.000 2.234 248 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 248 Q C 1.906 177.884 176.000 -0.037 0.000 0.980 248 Q CA 1.874 57.651 55.803 -0.043 0.000 0.869 248 Q CB -0.122 28.600 28.738 -0.026 0.000 0.912 248 Q HN 0.778 nan 8.270 nan 0.000 0.436 249 M N -1.037 118.527 119.600 -0.061 0.000 2.751 249 M HA 0.010 4.490 4.480 -0.000 0.000 0.252 249 M C 1.667 177.935 176.300 -0.054 0.000 1.264 249 M CA 0.611 55.885 55.300 -0.044 0.000 1.237 249 M CB -0.167 32.422 32.600 -0.018 0.000 1.242 249 M HN 0.287 nan 8.290 nan 0.000 0.525 250 L N 1.004 122.176 121.223 -0.085 0.000 2.369 250 L HA -0.245 4.095 4.340 -0.000 0.000 0.220 250 L C 2.083 178.937 176.870 -0.027 0.000 1.119 250 L CA 1.149 55.949 54.840 -0.066 0.000 0.780 250 L CB -0.385 41.624 42.059 -0.083 0.000 0.906 250 L HN 0.455 nan 8.230 nan 0.000 0.442 251 S N -1.094 114.596 115.700 -0.017 0.000 2.356 251 S HA -0.011 4.459 4.470 -0.000 0.000 0.219 251 S C 1.835 176.436 174.600 0.001 0.000 1.036 251 S CA 0.258 58.464 58.200 0.010 0.000 0.965 251 S CB -0.001 63.205 63.200 0.010 0.000 0.864 251 S HN 0.341 nan 8.310 nan 0.000 0.471 252 R N 1.365 121.858 120.500 -0.011 0.000 2.249 252 R HA 0.085 4.425 4.340 -0.000 0.000 0.230 252 R C 1.910 178.195 176.300 -0.025 0.000 1.121 252 R CA 0.486 56.578 56.100 -0.014 0.000 0.997 252 R CB -0.932 29.354 30.300 -0.024 0.000 0.867 252 R HN 0.392 nan 8.270 nan 0.000 0.465 253 L N 0.198 121.401 121.223 -0.034 0.000 2.162 253 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 253 L C 2.176 179.034 176.870 -0.020 0.000 1.086 253 L CA 1.017 55.829 54.840 -0.047 0.000 0.778 253 L CB -0.077 41.945 42.059 -0.061 0.000 0.928 253 L HN 0.213 nan 8.230 nan 0.000 0.446 254 Q N -0.131 119.663 119.800 -0.010 0.000 2.020 254 Q HA -0.254 4.085 4.340 -0.000 0.000 0.202 254 Q C 2.064 178.083 176.000 0.031 0.000 0.982 254 Q CA 1.536 57.339 55.803 -0.001 0.000 0.838 254 Q CB 0.006 28.741 28.738 -0.005 0.000 0.899 254 Q HN 0.358 nan 8.270 nan 0.000 0.423 255 K N 0.283 120.708 120.400 0.041 0.000 2.286 255 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 255 K C 1.894 178.576 176.600 0.135 0.000 1.045 255 K CA 0.914 57.242 56.287 0.070 0.000 0.935 255 K CB -0.068 32.467 32.500 0.058 0.000 0.737 255 K HN 0.248 nan 8.250 nan 0.000 0.460 256 I N -0.508 120.142 120.570 0.132 0.000 2.188 256 I HA -0.254 3.916 4.170 -0.000 0.000 0.237 256 I C 2.515 178.796 176.117 0.273 0.000 1.073 256 I CA 0.659 62.103 61.300 0.240 0.000 1.359 256 I CB -0.592 37.437 38.000 0.048 0.000 1.083 256 I HN 0.117 nan 8.210 nan 0.000 0.412 257 S N 1.043 116.830 115.700 0.144 0.000 2.414 257 S HA -0.336 4.134 4.470 -0.000 0.000 0.238 257 S C 1.936 176.596 174.600 0.099 0.000 1.055 257 S CA 2.530 60.794 58.200 0.106 0.000 1.174 257 S CB -0.426 62.789 63.200 0.025 0.000 1.087 257 S HN 0.453 nan 8.310 nan 0.000 0.428 258 E N 0.263 120.505 120.200 0.070 0.000 2.072 258 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 258 E C 2.285 178.922 176.600 0.061 0.000 0.985 258 E CA 1.271 57.703 56.400 0.053 0.000 0.801 258 E CB -0.214 29.522 29.700 0.060 0.000 0.750 258 E HN 0.789 nan 8.360 nan 0.000 0.452 259 E N -0.028 120.216 120.200 0.074 0.000 2.106 259 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 259 E C 1.167 177.694 176.600 -0.121 0.000 0.984 259 E CA 0.971 57.356 56.400 -0.026 0.000 0.806 259 E CB 0.047 29.711 29.700 -0.060 0.000 0.750 259 E HN 0.335 nan 8.360 nan 0.000 0.458 260 Y N 0.244 120.626 120.300 0.138 0.000 2.462 260 Y HA 0.150 4.700 4.550 -0.000 0.000 0.261 260 Y C 0.074 176.051 175.900 0.128 0.000 1.146 260 Y CA 0.344 58.548 58.100 0.173 0.000 1.283 260 Y CB 0.337 38.989 38.460 0.321 0.000 1.090 260 Y HN 0.053 nan 8.280 nan 0.000 0.526 261 N N 0.488 119.314 118.700 0.210 0.000 2.441 261 N HA -0.144 4.596 4.740 -0.000 0.000 0.292 261 N C -1.100 174.543 175.510 0.221 0.000 1.378 261 N CA 0.809 53.952 53.050 0.155 0.000 0.651 261 N CB -0.825 37.755 38.487 0.154 0.000 0.926 261 N HN 0.284 nan 8.380 nan 0.000 0.517 262 V N -0.172 119.829 119.914 0.144 0.000 3.096 262 V HA 1.005 5.125 4.120 -0.000 0.000 0.310 262 V C -1.172 174.912 176.094 -0.017 0.000 1.438 262 V CA -0.369 62.040 62.300 0.181 0.000 1.042 262 V CB 1.677 33.630 31.823 0.216 0.000 1.069 262 V HN 1.165 nan 8.190 nan 0.000 0.470 263 A N 1.310 124.134 122.820 0.006 0.000 2.340 263 A HA 0.792 5.112 4.320 -0.000 0.000 0.297 263 A C -0.492 177.079 177.584 -0.021 0.000 1.195 263 A CA -0.062 51.913 52.037 -0.104 0.000 0.769 263 A CB 0.931 19.818 19.000 -0.188 0.000 1.163 263 A HN 2.159 nan 8.150 nan 0.000 0.472 264 V N 0.802 120.704 119.914 -0.019 0.000 2.364 264 V HA 0.742 4.862 4.120 -0.000 0.000 0.272 264 V C -0.481 175.643 176.094 0.051 0.000 1.036 264 V CA -0.625 61.675 62.300 0.001 0.000 0.880 264 V CB 0.494 32.302 31.823 -0.025 0.000 0.991 264 V HN 0.665 nan 8.190 nan 0.000 0.460 265 F N 6.387 126.250 119.950 -0.145 0.000 2.422 265 F HA 0.826 5.353 4.527 -0.000 0.000 0.333 265 F C -0.100 175.603 175.800 -0.161 0.000 1.095 265 F CA -1.055 56.857 58.000 -0.146 0.000 1.038 265 F CB 1.913 40.821 39.000 -0.153 0.000 1.156 265 F HN 0.675 nan 8.300 nan 0.000 0.483 266 V N 2.014 121.546 119.914 -0.636 0.000 2.817 266 V HA 0.646 4.766 4.120 -0.000 0.000 0.303 266 V C -0.569 175.136 176.094 -0.648 0.000 1.151 266 V CA -0.449 61.505 62.300 -0.578 0.000 0.929 266 V CB 0.789 32.443 31.823 -0.282 0.000 1.030 266 V HN 0.994 nan 8.190 nan 0.000 0.427 267 T N 1.619 115.839 114.554 -0.557 0.000 2.929 267 T HA 0.877 5.227 4.350 -0.000 0.000 0.284 267 T C -0.383 174.183 174.700 -0.223 0.000 1.014 267 T CA -0.335 61.543 62.100 -0.371 0.000 1.051 267 T CB 1.662 70.352 68.868 -0.296 0.000 1.028 267 T HN 1.063 nan 8.240 nan 0.000 0.485 268 N N 0.095 118.689 118.700 -0.178 0.000 3.836 268 N HA 0.324 5.064 4.740 -0.000 0.000 0.229 268 N C -2.053 173.306 175.510 -0.252 0.000 1.375 268 N CA -0.789 52.159 53.050 -0.171 0.000 0.838 268 N CB 1.271 39.677 38.487 -0.135 0.000 1.447 268 N HN 0.646 nan 8.380 nan 0.000 0.458 269 Q N 0.714 120.360 119.800 -0.256 0.000 3.230 269 Q HA 0.520 4.860 4.340 -0.000 0.000 0.303 269 Q C -1.331 174.482 176.000 -0.311 0.000 0.884 269 Q CA -0.143 55.458 55.803 -0.337 0.000 0.859 269 Q CB 0.999 29.628 28.738 -0.181 0.000 1.432 269 Q HN 0.412 nan 8.270 nan 0.000 0.403 291 H N 1.180 120.296 119.070 0.077 0.000 2.955 291 H HA 0.227 4.783 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 -0.260 55.830 56.048 0.071 0.000 1.484 291 H CB 0.619 30.443 29.762 0.103 0.000 1.501 291 H HN 0.148 nan 8.280 nan 0.000 0.521 292 I N 4.399 125.086 120.570 0.196 0.000 2.271 292 I HA -0.339 3.831 4.170 -0.000 0.000 0.252 292 I C 1.066 177.113 176.117 -0.117 0.000 1.043 292 I CA 1.546 62.853 61.300 0.010 0.000 1.337 292 I CB 0.012 38.031 38.000 0.031 0.000 1.024 292 I HN 0.688 nan 8.210 nan 0.000 0.437 293 L N 0.477 121.442 121.223 -0.429 0.000 2.888 293 L HA 0.209 4.549 4.340 -0.000 0.000 0.237 293 L C 1.081 177.849 176.870 -0.170 0.000 1.288 293 L CA 0.458 55.109 54.840 -0.316 0.000 1.110 293 L CB -0.250 41.555 42.059 -0.423 0.000 1.441 293 L HN 0.379 nan 8.230 nan 0.000 0.474 294 A N -1.053 121.740 122.820 -0.045 0.000 1.949 294 A HA -0.015 4.305 4.320 -0.000 0.000 0.200 294 A C 2.026 179.651 177.584 0.067 0.000 1.832 294 A CA 0.236 52.298 52.037 0.040 0.000 1.004 294 A CB -0.505 18.558 19.000 0.105 0.000 1.102 294 A HN 0.585 nan 8.150 nan 0.000 0.595 295 H N 1.471 120.531 119.070 -0.016 0.000 2.421 295 H HA -0.026 4.530 4.556 -0.000 0.000 0.298 295 H C 1.907 177.218 175.328 -0.027 0.000 1.087 295 H CA 2.061 58.100 56.048 -0.016 0.000 1.330 295 H CB -0.619 29.137 29.762 -0.011 0.000 1.388 295 H HN 0.360 nan 8.280 nan 0.000 0.526 296 A N 1.287 124.222 122.820 0.192 0.000 1.859 296 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 296 A C 1.708 179.227 177.584 -0.108 0.000 1.198 296 A CA 1.690 53.751 52.037 0.039 0.000 0.629 296 A CB -0.925 18.108 19.000 0.056 0.000 0.830 296 A HN 0.663 nan 8.150 nan 0.000 0.446 297 S N -0.753 114.904 115.700 -0.071 0.000 2.452 297 S HA 0.367 4.836 4.470 -0.000 0.000 0.284 297 S C 0.813 175.367 174.600 -0.076 0.000 1.171 297 S CA 0.181 58.340 58.200 -0.067 0.000 1.064 297 S CB 1.123 64.302 63.200 -0.035 0.000 0.967 297 S HN 0.695 nan 8.310 nan 0.000 0.484 298 T N 0.315 114.816 114.554 -0.088 0.000 2.995 298 T HA 0.056 4.406 4.350 -0.000 0.000 0.269 298 T C 0.563 175.230 174.700 -0.055 0.000 1.091 298 T CA 0.686 62.735 62.100 -0.085 0.000 1.128 298 T CB -0.380 68.434 68.868 -0.091 0.000 0.891 298 T HN 0.612 nan 8.240 nan 0.000 0.492 299 T N 2.498 117.028 114.554 -0.039 0.000 2.879 299 T HA 0.547 4.897 4.350 -0.000 0.000 0.290 299 T C -0.935 173.775 174.700 0.016 0.000 0.993 299 T CA -0.853 61.237 62.100 -0.016 0.000 0.975 299 T CB 1.622 70.471 68.868 -0.032 0.000 0.981 299 T HN 0.182 nan 8.240 nan 0.000 0.439 300 R N 3.340 123.858 120.500 0.029 0.000 2.409 300 R HA 0.537 4.877 4.340 -0.000 0.000 0.313 300 R C -0.810 175.530 176.300 0.066 0.000 0.953 300 R CA -0.623 55.497 56.100 0.034 0.000 0.849 300 R CB 1.843 32.133 30.300 -0.017 0.000 1.171 300 R HN 0.562 nan 8.270 nan 0.000 0.458 301 I N 1.301 121.953 120.570 0.136 0.000 2.354 301 I HA 0.182 4.352 4.170 -0.000 0.000 0.292 301 I C 0.451 176.701 176.117 0.221 0.000 0.989 301 I CA -0.465 60.960 61.300 0.209 0.000 1.188 301 I CB 1.947 40.151 38.000 0.340 0.000 1.342 301 I HN 0.403 nan 8.210 nan 0.000 0.457 302 S N 6.909 122.720 115.700 0.184 0.000 2.525 302 S HA 0.714 5.184 4.470 -0.000 0.000 0.290 302 S C -0.717 174.005 174.600 0.204 0.000 1.152 302 S CA -0.533 57.799 58.200 0.221 0.000 1.072 302 S CB 0.715 64.003 63.200 0.147 0.000 1.027 302 S HN 0.437 nan 8.310 nan 0.000 0.500 303 L N 5.248 126.597 121.223 0.209 0.000 2.362 303 L HA 0.678 5.018 4.340 -0.000 0.000 0.275 303 L C -0.120 176.812 176.870 0.103 0.000 0.998 303 L CA -0.735 54.200 54.840 0.159 0.000 0.820 303 L CB 1.872 44.053 42.059 0.204 0.000 1.270 303 L HN 0.732 nan 8.230 nan 0.000 0.415 304 R N 1.390 121.918 120.500 0.046 0.000 2.837 304 R HA 0.649 4.989 4.340 -0.000 0.000 0.271 304 R C -1.227 175.051 176.300 -0.038 0.000 0.993 304 R CA -1.160 54.951 56.100 0.018 0.000 0.931 304 R CB 1.977 32.287 30.300 0.017 0.000 1.206 304 R HN 0.151 nan 8.270 nan 0.000 0.474 305 K N 1.067 121.450 120.400 -0.029 0.000 2.213 305 K HA 0.311 4.630 4.320 -0.000 0.000 0.270 305 K C -0.239 176.324 176.600 -0.063 0.000 1.002 305 K CA -0.556 55.696 56.287 -0.058 0.000 0.868 305 K CB 1.771 34.258 32.500 -0.021 0.000 1.093 305 K HN 0.968 nan 8.250 nan 0.000 0.454 306 G N 3.298 112.039 108.800 -0.098 0.000 4.178 306 G HA2 0.166 4.126 3.960 -0.000 0.000 0.287 306 G HA3 0.166 4.126 3.960 -0.000 0.000 0.287 306 G C -0.398 174.467 174.900 -0.060 0.000 1.293 306 G CA -0.372 44.682 45.100 -0.077 0.000 1.393 306 G HN 0.740 nan 8.290 nan 0.000 0.623 307 R N -0.822 119.653 120.500 -0.041 0.000 2.318 307 R HA -0.188 4.152 4.340 -0.000 0.000 0.352 307 R C 1.539 177.823 176.300 -0.026 0.000 1.046 307 R CA 0.303 56.387 56.100 -0.027 0.000 0.745 307 R CB -1.391 28.896 30.300 -0.022 0.000 2.292 307 R HN 1.350 nan 8.270 nan 0.000 0.475 308 G N 1.436 110.225 108.800 -0.018 0.000 4.637 308 G HA2 -0.542 3.417 3.960 -0.000 0.000 0.359 308 G HA3 -0.542 3.417 3.960 -0.000 0.000 0.359 308 G C 0.845 175.736 174.900 -0.014 0.000 1.577 308 G CA 1.551 46.646 45.100 -0.009 0.000 1.463 308 G HN 0.647 nan 8.290 nan 0.000 0.849 309 E N 0.936 121.126 120.200 -0.016 0.000 2.017 309 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 309 E C 1.262 177.834 176.600 -0.046 0.000 0.997 309 E CA 1.224 57.616 56.400 -0.014 0.000 0.804 309 E CB -0.360 29.336 29.700 -0.007 0.000 0.757 309 E HN 0.541 nan 8.360 nan 0.000 0.448 310 L N 0.547 121.719 121.223 -0.085 0.000 2.399 310 L HA 0.444 4.784 4.340 -0.000 0.000 0.266 310 L C 0.170 176.864 176.870 -0.293 0.000 1.114 310 L CA 0.103 54.840 54.840 -0.173 0.000 0.804 310 L CB 1.173 43.151 42.059 -0.136 0.000 1.146 310 L HN -0.016 nan 8.230 nan 0.000 0.451 311 R N 1.541 121.681 120.500 -0.600 0.000 2.686 311 R HA 0.615 4.955 4.340 -0.000 0.000 0.283 311 R C -1.398 174.397 176.300 -0.841 0.000 0.978 311 R CA -0.831 54.809 56.100 -0.768 0.000 0.897 311 R CB 2.086 31.740 30.300 -1.076 0.000 1.192 311 R HN 0.365 nan 8.270 nan 0.000 0.457 312 I N 2.621 122.941 120.570 -0.418 0.000 2.328 312 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 312 I C 0.124 176.180 176.117 -0.100 0.000 1.012 312 I CA -0.492 60.674 61.300 -0.224 0.000 1.195 312 I CB 1.111 39.045 38.000 -0.109 0.000 1.350 312 I HN 0.636 nan 8.210 nan 0.000 0.464 313 A N 7.445 130.236 122.820 -0.048 0.000 2.290 313 A HA 0.666 4.986 4.320 -0.000 0.000 0.310 313 A C -0.011 177.590 177.584 0.030 0.000 1.202 313 A CA -0.481 51.544 52.037 -0.019 0.000 0.837 313 A CB 1.109 19.848 19.000 -0.434 0.000 1.139 313 A HN 0.750 nan 8.150 nan 0.000 0.509 314 K N 1.770 122.225 120.400 0.091 0.000 2.409 314 K HA 0.688 5.008 4.320 -0.000 0.000 0.252 314 K C -1.322 175.356 176.600 0.132 0.000 1.036 314 K CA -0.788 55.561 56.287 0.102 0.000 0.871 314 K CB 1.186 33.737 32.500 0.085 0.000 1.374 314 K HN 0.537 nan 8.250 nan 0.000 0.459 315 I N 2.537 123.173 120.570 0.110 0.000 2.412 315 I HA 0.168 4.338 4.170 -0.000 0.000 0.296 315 I C 0.266 176.440 176.117 0.096 0.000 0.987 315 I CA -0.353 61.007 61.300 0.101 0.000 1.180 315 I CB 1.014 39.059 38.000 0.074 0.000 1.340 315 I HN 0.789 nan 8.210 nan 0.000 0.455 316 Y N 3.296 123.535 120.300 -0.102 0.000 2.389 316 Y HA 0.158 4.708 4.550 -0.000 0.000 0.292 316 Y C 0.432 176.260 175.900 -0.120 0.000 1.117 316 Y CA 0.694 58.692 58.100 -0.169 0.000 1.195 316 Y CB 0.672 38.896 38.460 -0.393 0.000 1.076 316 Y HN 0.635 nan 8.280 nan 0.000 0.548 317 D N 0.429 120.813 120.400 -0.026 0.000 2.219 317 D HA 0.174 4.814 4.640 -0.000 0.000 0.191 317 D C -1.780 174.504 176.300 -0.026 0.000 1.272 317 D CA 0.087 54.043 54.000 -0.074 0.000 0.873 317 D CB 0.667 41.397 40.800 -0.118 0.000 1.730 317 D HN 0.023 nan 8.370 nan 0.000 0.519 318 S N 3.262 118.947 115.700 -0.024 0.000 2.543 318 S HA 0.501 4.971 4.470 -0.000 0.000 0.273 318 S C -2.787 171.802 174.600 -0.018 0.000 1.152 318 S CA -0.840 57.349 58.200 -0.018 0.000 0.910 318 S CB 2.267 65.465 63.200 -0.004 0.000 1.105 318 S HN 0.301 nan 8.310 nan 0.000 0.465 319 P HA 0.024 nan 4.420 nan 0.000 0.257 319 P C -0.396 176.900 177.300 -0.006 0.000 1.162 319 P CA 0.825 63.915 63.100 -0.016 0.000 0.762 319 P CB -0.239 31.450 31.700 -0.018 0.000 0.753 320 E N 0.353 120.551 120.200 -0.003 0.000 2.340 320 E HA -0.232 4.118 4.350 -0.000 0.000 0.240 320 E C -0.020 176.585 176.600 0.009 0.000 1.154 320 E CA 0.039 56.441 56.400 0.004 0.000 0.717 320 E CB -1.670 28.036 29.700 0.011 0.000 1.250 320 E HN 0.565 nan 8.360 nan 0.000 0.386 321 M N -1.037 118.565 119.600 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 -1.538 53.768 55.300 0.010 0.000 1.131 321 M CB 0.029 32.628 32.600 -0.002 0.000 1.733 321 M HN -0.298 nan 8.290 nan 0.000 0.467 322 P HA 0.207 nan 4.420 nan 0.000 0.275 322 P C -0.253 177.064 177.300 0.029 0.000 1.228 322 P CA -0.219 62.898 63.100 0.030 0.000 0.786 322 P CB 0.829 32.554 31.700 0.042 0.000 0.927 323 E N 0.442 120.655 120.200 0.022 0.000 2.274 323 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 323 E C 0.680 177.296 176.600 0.027 0.000 0.996 323 E CA 0.616 57.028 56.400 0.020 0.000 0.840 323 E CB -0.389 29.319 29.700 0.013 0.000 0.772 323 E HN 0.512 nan 8.360 nan 0.000 0.491 324 N N 1.249 119.969 118.700 0.033 0.000 2.467 324 N HA 0.033 4.773 4.740 -0.000 0.000 0.262 324 N C 0.070 175.608 175.510 0.047 0.000 1.234 324 N CA 0.064 53.136 53.050 0.037 0.000 0.952 324 N CB 0.968 39.478 38.487 0.038 0.000 1.158 324 N HN -0.032 nan 8.380 nan 0.000 0.463 325 E N -0.628 119.598 120.200 0.042 0.000 2.284 325 E HA 0.663 5.013 4.350 -0.000 0.000 0.255 325 E C -0.838 175.794 176.600 0.053 0.000 1.052 325 E CA -1.220 55.207 56.400 0.044 0.000 0.904 325 E CB 1.239 30.953 29.700 0.023 0.000 1.217 325 E HN 0.736 nan 8.360 nan 0.000 0.438 326 A N 0.871 123.719 122.820 0.047 0.000 2.335 326 A HA 0.432 4.752 4.320 -0.000 0.000 0.304 326 A C -0.802 176.807 177.584 0.041 0.000 1.118 326 A CA -0.674 51.406 52.037 0.071 0.000 0.757 326 A CB 1.202 20.270 19.000 0.113 0.000 1.188 326 A HN 0.419 nan 8.150 nan 0.000 0.460 327 T N 3.559 118.137 114.554 0.041 0.000 2.733 327 T HA 0.575 4.925 4.350 -0.000 0.000 0.294 327 T C -0.509 174.227 174.700 0.059 0.000 0.956 327 T CA 0.209 62.291 62.100 -0.030 0.000 0.987 327 T CB -0.548 68.306 68.868 -0.024 0.000 0.920 327 T HN 0.640 nan 8.240 nan 0.000 0.470 328 F N 1.187 121.104 119.950 -0.055 0.000 2.620 328 F HA 0.947 5.474 4.527 -0.000 0.000 0.320 328 F C -0.431 175.373 175.800 0.008 0.000 1.069 328 F CA -1.758 56.236 58.000 -0.010 0.000 0.953 328 F CB 0.838 39.829 39.000 -0.014 0.000 1.322 328 F HN 0.571 nan 8.300 nan 0.000 0.479 329 A N 1.333 124.321 122.820 0.279 0.000 2.347 329 A HA 0.952 5.272 4.320 -0.000 0.000 0.301 329 A C -1.290 176.474 177.584 0.301 0.000 1.163 329 A CA -0.793 51.342 52.037 0.162 0.000 0.860 329 A CB 1.223 20.285 19.000 0.103 0.000 1.367 329 A HN 0.959 nan 8.150 nan 0.000 0.461 330 I N -1.957 118.726 120.570 0.190 0.000 2.722 330 I HA 0.812 4.982 4.170 -0.000 0.000 0.295 330 I C -0.082 176.113 176.117 0.130 0.000 1.161 330 I CA -0.459 60.959 61.300 0.197 0.000 1.032 330 I CB 1.542 39.668 38.000 0.210 0.000 1.244 330 I HN 0.897 nan 8.210 nan 0.000 0.421 331 T N 0.364 114.993 114.554 0.125 0.000 2.665 331 T HA 0.745 5.095 4.350 -0.000 0.000 0.303 331 T C 0.829 175.579 174.700 0.083 0.000 1.334 331 T CA -0.239 61.915 62.100 0.091 0.000 1.011 331 T CB 0.911 69.829 68.868 0.083 0.000 1.573 331 T HN 0.898 nan 8.240 nan 0.000 0.492 332 A N 0.390 123.245 122.820 0.059 0.000 1.917 332 A HA 0.212 4.532 4.320 -0.000 0.000 0.219 332 A C 2.102 179.722 177.584 0.060 0.000 1.182 332 A CA 1.957 54.019 52.037 0.040 0.000 0.633 332 A CB -1.620 17.396 19.000 0.025 0.000 0.819 332 A HN 1.447 nan 8.150 nan 0.000 0.448 333 G N -1.155 107.701 108.800 0.094 0.000 3.340 333 G HA2 0.465 4.425 3.960 -0.000 0.000 0.240 333 G HA3 0.465 4.425 3.960 -0.000 0.000 0.240 333 G C 0.973 175.980 174.900 0.179 0.000 1.327 333 G CA 0.605 45.791 45.100 0.143 0.000 1.170 333 G HN 1.572 nan 8.290 nan 0.000 0.520 334 G N -0.111 108.772 108.800 0.138 0.000 2.512 334 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.240 334 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.240 334 G C -0.368 174.639 174.900 0.178 0.000 1.246 334 G CA -0.146 45.045 45.100 0.153 0.000 0.919 334 G HN 0.469 nan 8.290 nan 0.000 0.577 335 I N 2.297 122.975 120.570 0.179 0.000 2.428 335 I HA 0.711 4.881 4.170 -0.000 0.000 0.296 335 I C 1.129 177.369 176.117 0.205 0.000 0.985 335 I CA 0.864 62.281 61.300 0.196 0.000 1.260 335 I CB 1.105 39.174 38.000 0.115 0.000 1.389 335 I HN 1.273 nan 8.210 nan 0.000 0.484 336 G N 3.586 112.521 108.800 0.225 0.000 2.721 336 G HA2 0.394 4.354 3.960 -0.000 0.000 0.296 336 G HA3 0.394 4.354 3.960 -0.000 0.000 0.296 336 G C -1.506 173.516 174.900 0.203 0.000 1.383 336 G CA -0.709 44.504 45.100 0.189 0.000 0.788 336 G HN 0.424 nan 8.290 nan 0.000 0.500 337 D N 0.282 120.772 120.400 0.150 0.000 2.382 337 D HA 0.422 5.062 4.640 -0.000 0.000 0.240 337 D C 0.313 176.683 176.300 0.116 0.000 1.146 337 D CA 0.437 54.521 54.000 0.139 0.000 0.897 337 D CB 1.653 42.511 40.800 0.097 0.000 1.197 337 D HN 0.528 nan 8.370 nan 0.000 0.432 338 A N 2.371 125.252 122.820 0.103 0.000 2.366 338 A HA 0.256 4.575 4.320 -0.000 0.000 0.322 338 A C 0.547 178.158 177.584 0.045 0.000 1.397 338 A CA -0.713 51.362 52.037 0.063 0.000 0.984 338 A CB 0.059 19.082 19.000 0.039 0.000 1.149 338 A HN 0.476 nan 8.150 nan 0.000 0.540 339 K N 2.614 123.037 120.400 0.039 0.000 2.117 339 K HA 0.348 4.668 4.320 -0.000 0.000 0.240 339 K C 0.346 176.958 176.600 0.020 0.000 1.031 339 K CA -0.708 55.596 56.287 0.029 0.000 0.909 339 K CB 0.603 33.119 32.500 0.027 0.000 1.097 339 K HN 0.649 nan 8.250 nan 0.000 0.492 340 E N 0.000 120.210 120.200 0.017 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 29.707 29.700 0.011 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440