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 1hv5_1_D DATA FIRST_RESID 101 DATA SEQUENCE MFVLSGGRWE KTDLTYRILR FPWQLVREQV RQTVAEALQV WSEVTPLTFT DATA SEQUENCE EVHEGRADIM IDFARYWHGD NLPFDGPGGI LAHAFFPKTH REGDVHFDYD DATA SEQUENCE ETWTIGDNQG TDLLQVAAHE FGHVLGLQHT TAAKALMSPF YTFRYPLSLS DATA SEQUENCE PDDRRGIQHL YG 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 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.265 176.300 -0.058 0.000 1.140 101 M CA 0.000 55.155 55.300 -0.241 0.000 0.988 101 M CB 0.000 32.281 32.600 -0.532 0.000 1.302 102 F N 2.452 122.443 119.950 0.068 0.000 2.443 102 F HA 0.765 5.292 4.527 -0.000 0.000 0.335 102 F C -0.330 175.665 175.800 0.325 0.000 1.104 102 F CA -1.389 56.709 58.000 0.162 0.000 1.013 102 F CB 2.344 41.370 39.000 0.044 0.000 1.136 102 F HN -0.072 nan 8.300 nan 0.000 0.470 103 V N 5.421 125.665 119.914 0.550 0.000 2.760 103 V HA 0.466 4.586 4.120 -0.000 0.000 0.309 103 V C -1.505 174.611 176.094 0.037 0.000 1.077 103 V CA -0.876 61.623 62.300 0.331 0.000 0.910 103 V CB 2.102 34.030 31.823 0.175 0.000 1.008 103 V HN 0.558 nan 8.190 nan 0.000 0.424 104 L N 6.756 127.731 121.223 -0.412 0.000 2.295 104 L HA 0.713 5.053 4.340 -0.000 0.000 0.288 104 L C 0.033 176.645 176.870 -0.431 0.000 1.079 104 L CA 0.664 54.991 54.840 -0.855 0.000 0.830 104 L CB 0.707 41.970 42.059 -1.327 0.000 1.200 104 L HN 0.864 nan 8.230 nan 0.000 0.438 105 S N 2.380 117.876 115.700 -0.339 0.000 2.619 105 S HA 0.702 5.172 4.470 -0.000 0.000 0.280 105 S C 0.385 174.843 174.600 -0.237 0.000 1.150 105 S CA -0.164 57.878 58.200 -0.264 0.000 0.978 105 S CB 1.471 64.530 63.200 -0.236 0.000 1.041 105 S HN 1.501 nan 8.310 nan 0.000 0.485 106 G N 1.562 110.231 108.800 -0.219 0.000 2.160 106 G HA2 0.175 4.135 3.960 -0.000 0.000 0.251 106 G HA3 0.175 4.135 3.960 -0.000 0.000 0.251 106 G C 1.322 176.117 174.900 -0.175 0.000 1.008 106 G CA 0.663 45.655 45.100 -0.179 0.000 0.724 106 G HN 2.538 nan 8.290 nan 0.000 0.514 107 G N -1.154 107.515 108.800 -0.218 0.000 2.184 107 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 107 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 107 G C 0.328 175.081 174.900 -0.244 0.000 0.975 107 G CA 1.390 46.360 45.100 -0.217 0.000 0.642 107 G HN 1.663 nan 8.290 nan 0.000 0.536 108 R N -0.733 119.615 120.500 -0.253 0.000 2.621 108 R HA 0.525 4.865 4.340 -0.000 0.000 0.292 108 R C -0.719 175.441 176.300 -0.234 0.000 0.969 108 R CA -1.217 54.765 56.100 -0.198 0.000 0.887 108 R CB 0.835 31.077 30.300 -0.096 0.000 1.180 108 R HN 0.120 nan 8.270 nan 0.000 0.450 109 W N 3.882 125.119 121.300 -0.105 0.000 2.446 109 W HA 0.147 4.807 4.660 -0.000 0.000 0.316 109 W C 0.199 176.662 176.519 -0.093 0.000 1.376 109 W CA -0.063 57.208 57.345 -0.123 0.000 1.300 109 W CB 0.669 29.982 29.460 -0.244 0.000 1.351 109 W HN 0.285 nan 8.180 nan 0.000 0.530 110 E N 2.946 123.260 120.200 0.190 0.000 2.235 110 E HA 0.237 4.587 4.350 -0.000 0.000 0.265 110 E C -0.254 176.508 176.600 0.270 0.000 0.940 110 E CA -1.194 55.298 56.400 0.153 0.000 0.819 110 E CB 1.458 31.194 29.700 0.059 0.000 1.206 110 E HN 0.401 nan 8.360 nan 0.000 0.409 111 K N -0.810 119.722 120.400 0.221 0.000 2.237 111 K HA 0.216 4.536 4.320 -0.000 0.000 0.270 111 K C 0.615 177.280 176.600 0.108 0.000 1.015 111 K CA -0.149 56.269 56.287 0.218 0.000 0.949 111 K CB 0.512 33.095 32.500 0.138 0.000 0.976 111 K HN 0.486 nan 8.250 nan 0.000 0.472 112 T N -2.062 112.523 114.554 0.051 0.000 3.054 112 T HA 0.094 4.444 4.350 -0.000 0.000 0.255 112 T C -0.432 174.191 174.700 -0.128 0.000 1.035 112 T CA -0.345 61.742 62.100 -0.021 0.000 0.941 112 T CB 0.044 68.912 68.868 -0.001 0.000 1.026 112 T HN 0.531 nan 8.240 nan 0.000 0.533 113 D N 2.069 122.405 120.400 -0.106 0.000 2.329 113 D HA 0.555 5.195 4.640 -0.000 0.000 0.232 113 D C -0.288 175.947 176.300 -0.107 0.000 1.088 113 D CA -0.261 53.657 54.000 -0.137 0.000 0.835 113 D CB 1.547 42.287 40.800 -0.099 0.000 1.078 113 D HN 0.406 nan 8.370 nan 0.000 0.495 114 L N 0.920 122.047 121.223 -0.160 0.000 2.303 114 L HA 0.633 4.973 4.340 -0.000 0.000 0.266 114 L C 0.698 177.610 176.870 0.071 0.000 1.011 114 L CA -0.970 53.846 54.840 -0.040 0.000 0.818 114 L CB 1.973 44.014 42.059 -0.030 0.000 1.326 114 L HN 0.251 nan 8.230 nan 0.000 0.435 115 T N -1.897 112.723 114.554 0.110 0.000 2.908 115 T HA 0.714 5.064 4.350 -0.000 0.000 0.290 115 T C -0.999 173.815 174.700 0.189 0.000 1.034 115 T CA -0.642 61.520 62.100 0.105 0.000 1.010 115 T CB 1.700 70.574 68.868 0.011 0.000 1.068 115 T HN 0.531 nan 8.240 nan 0.000 0.481 116 Y N -0.347 119.966 120.300 0.022 0.000 2.524 116 Y HA 0.852 5.402 4.550 -0.000 0.000 0.347 116 Y C -0.669 175.206 175.900 -0.042 0.000 1.005 116 Y CA -1.530 56.562 58.100 -0.013 0.000 1.025 116 Y CB 1.621 40.045 38.460 -0.059 0.000 1.275 116 Y HN 1.030 nan 8.280 nan 0.000 0.460 117 R N 3.141 123.665 120.500 0.040 0.000 2.686 117 R HA 0.761 5.101 4.340 -0.000 0.000 0.283 117 R C -2.116 174.215 176.300 0.051 0.000 0.978 117 R CA -0.735 55.335 56.100 -0.050 0.000 0.897 117 R CB 1.627 31.899 30.300 -0.047 0.000 1.192 117 R HN 0.925 nan 8.270 nan 0.000 0.457 118 I N 6.575 127.150 120.570 0.009 0.000 2.359 118 I HA 0.156 4.326 4.170 -0.000 0.000 0.284 118 I C 0.816 176.905 176.117 -0.046 0.000 1.018 118 I CA -0.508 60.765 61.300 -0.046 0.000 1.173 118 I CB 1.572 39.462 38.000 -0.183 0.000 1.326 118 I HN 0.664 nan 8.210 nan 0.000 0.462 119 L N 5.097 126.322 121.223 0.002 0.000 2.023 119 L HA 0.090 4.430 4.340 -0.000 0.000 0.205 119 L C 1.104 178.027 176.870 0.088 0.000 1.073 119 L CA 1.232 56.110 54.840 0.063 0.000 0.745 119 L CB -0.271 41.835 42.059 0.078 0.000 0.900 119 L HN 0.547 nan 8.230 nan 0.000 0.435 120 R N -1.610 118.918 120.500 0.046 0.000 2.867 120 R HA 0.544 4.884 4.340 -0.000 0.000 0.268 120 R C -1.562 174.719 176.300 -0.030 0.000 1.014 120 R CA -0.739 55.446 56.100 0.141 0.000 0.946 120 R CB 2.031 32.445 30.300 0.190 0.000 1.208 120 R HN -0.222 nan 8.270 nan 0.000 0.477 121 F N 1.178 121.172 119.950 0.073 0.000 2.556 121 F HA 0.494 5.021 4.527 -0.000 0.000 0.327 121 F C -1.739 173.813 175.800 -0.413 0.000 1.059 121 F CA -2.305 55.556 58.000 -0.231 0.000 0.953 121 F CB 1.085 39.984 39.000 -0.169 0.000 1.227 121 F HN 0.276 nan 8.300 nan 0.000 0.478 122 P HA -0.040 nan 4.420 nan 0.000 0.274 122 P C 0.116 177.321 177.300 -0.158 0.000 1.237 122 P CA -0.208 62.510 63.100 -0.637 0.000 0.793 122 P CB 1.083 32.181 31.700 -1.003 0.000 0.977 123 W N 1.849 122.952 121.300 -0.327 0.000 2.381 123 W HA -0.124 4.536 4.660 -0.000 0.000 0.301 123 W C 1.928 178.387 176.519 -0.100 0.000 1.205 123 W CA 1.429 58.692 57.345 -0.137 0.000 1.285 123 W CB -0.548 28.803 29.460 -0.182 0.000 1.133 123 W HN 0.336 nan 8.180 nan 0.000 0.521 124 Q N 0.151 119.919 119.800 -0.052 0.000 2.436 124 Q HA 0.121 4.461 4.340 -0.000 0.000 0.209 124 Q C -0.079 175.809 176.000 -0.187 0.000 0.965 124 Q CA 0.781 56.497 55.803 -0.146 0.000 0.910 124 Q CB -0.195 28.588 28.738 0.076 0.000 0.980 124 Q HN 0.231 nan 8.270 nan 0.000 0.491 125 L N -0.427 120.688 121.223 -0.180 0.000 2.354 125 L HA 0.492 4.832 4.340 -0.000 0.000 0.264 125 L C -0.394 176.380 176.870 -0.161 0.000 1.008 125 L CA -1.647 53.109 54.840 -0.139 0.000 0.819 125 L CB 1.723 43.735 42.059 -0.078 0.000 1.339 125 L HN -0.152 nan 8.230 nan 0.000 0.420 126 V N -0.073 119.759 119.914 -0.137 0.000 2.715 126 V HA 0.236 4.356 4.120 -0.000 0.000 0.299 126 V C 1.372 177.374 176.094 -0.152 0.000 1.054 126 V CA -0.113 62.095 62.300 -0.153 0.000 1.077 126 V CB 0.919 32.670 31.823 -0.120 0.000 0.972 126 V HN 0.767 nan 8.190 nan 0.000 0.484 127 R N 1.740 122.077 120.500 -0.272 0.000 2.119 127 R HA -0.219 4.121 4.340 -0.000 0.000 0.246 127 R C 2.009 178.219 176.300 -0.150 0.000 1.146 127 R CA 2.291 58.128 56.100 -0.438 0.000 0.962 127 R CB -0.252 29.621 30.300 -0.713 0.000 0.863 127 R HN 0.962 nan 8.270 nan 0.000 0.442 128 E N 0.865 121.007 120.200 -0.096 0.000 2.150 128 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 128 E C 1.874 178.494 176.600 0.033 0.000 0.985 128 E CA 1.323 57.717 56.400 -0.010 0.000 0.814 128 E CB 0.070 29.756 29.700 -0.022 0.000 0.752 128 E HN 0.332 nan 8.360 nan 0.000 0.466 129 Q N -0.715 119.091 119.800 0.011 0.000 2.123 129 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 129 Q C 2.185 178.221 176.000 0.061 0.000 0.966 129 Q CA 1.335 57.155 55.803 0.029 0.000 0.845 129 Q CB 0.130 28.871 28.738 0.004 0.000 0.907 129 Q HN 0.192 nan 8.270 nan 0.000 0.439 130 V N 1.003 120.968 119.914 0.085 0.000 2.407 130 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 130 V C 2.164 178.364 176.094 0.176 0.000 1.055 130 V CA 1.656 64.030 62.300 0.123 0.000 1.049 130 V CB -0.454 31.509 31.823 0.234 0.000 0.662 130 V HN 0.300 nan 8.190 nan 0.000 0.455 131 R N -0.385 120.256 120.500 0.235 0.000 2.096 131 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 131 R C 2.350 178.759 176.300 0.182 0.000 1.127 131 R CA 1.509 57.754 56.100 0.243 0.000 0.968 131 R CB -0.254 30.191 30.300 0.240 0.000 0.861 131 R HN 0.616 nan 8.270 nan 0.000 0.440 132 Q N -0.690 119.189 119.800 0.131 0.000 2.137 132 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 132 Q C 1.907 177.964 176.000 0.095 0.000 0.960 132 Q CA 1.472 57.339 55.803 0.107 0.000 0.847 132 Q CB 0.140 28.927 28.738 0.081 0.000 0.915 132 Q HN 0.258 nan 8.270 nan 0.000 0.448 133 T N 0.526 115.133 114.554 0.088 0.000 2.777 133 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 133 T C 2.010 176.758 174.700 0.080 0.000 1.040 133 T CA 1.049 63.195 62.100 0.077 0.000 1.141 133 T CB -0.166 68.739 68.868 0.063 0.000 0.868 133 T HN 0.034 nan 8.240 nan 0.000 0.444 134 V N 1.602 121.573 119.914 0.094 0.000 2.343 134 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 134 V C 2.825 178.948 176.094 0.048 0.000 1.051 134 V CA 1.754 64.134 62.300 0.132 0.000 1.036 134 V CB -1.047 30.863 31.823 0.144 0.000 0.654 134 V HN 0.531 nan 8.190 nan 0.000 0.451 135 A N -0.641 122.206 122.820 0.046 0.000 1.930 135 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 135 A C 2.264 179.856 177.584 0.013 0.000 1.175 135 A CA 1.761 53.806 52.037 0.014 0.000 0.627 135 A CB -0.435 18.644 19.000 0.131 0.000 0.815 135 A HN 0.635 nan 8.150 nan 0.000 0.443 136 E N -0.026 120.200 120.200 0.043 0.000 2.106 136 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 136 E C 2.043 178.649 176.600 0.011 0.000 0.984 136 E CA 0.953 57.369 56.400 0.028 0.000 0.806 136 E CB -0.230 29.493 29.700 0.039 0.000 0.750 136 E HN 0.529 nan 8.360 nan 0.000 0.458 137 A N 0.734 123.591 122.820 0.062 0.000 1.930 137 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 137 A C 2.035 179.722 177.584 0.171 0.000 1.175 137 A CA 0.753 52.862 52.037 0.121 0.000 0.627 137 A CB -0.337 18.793 19.000 0.217 0.000 0.815 137 A HN 0.307 nan 8.150 nan 0.000 0.443 138 L N -0.188 121.048 121.223 0.022 0.000 2.156 138 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 138 L C 2.511 179.325 176.870 -0.093 0.000 1.095 138 L CA 2.104 56.761 54.840 -0.305 0.000 0.770 138 L CB -1.126 40.441 42.059 -0.818 0.000 0.914 138 L HN 0.665 nan 8.230 nan 0.000 0.439 139 Q N -1.213 118.573 119.800 -0.023 0.000 2.224 139 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 139 Q C 2.258 178.243 176.000 -0.026 0.000 0.970 139 Q CA 1.216 57.038 55.803 0.030 0.000 0.865 139 Q CB 0.073 28.823 28.738 0.021 0.000 0.922 139 Q HN 0.303 nan 8.270 nan 0.000 0.445 140 V N -0.169 119.656 119.914 -0.149 0.000 2.490 140 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 140 V C 1.113 176.976 176.094 -0.385 0.000 1.061 140 V CA 1.816 63.914 62.300 -0.337 0.000 1.064 140 V CB -0.335 31.164 31.823 -0.541 0.000 0.670 140 V HN 0.543 nan 8.190 nan 0.000 0.461 141 W N 0.025 121.326 121.300 0.001 0.000 2.481 141 W HA -0.042 4.618 4.660 -0.000 0.000 0.293 141 W C 2.847 179.387 176.519 0.034 0.000 1.201 141 W CA 1.015 58.363 57.345 0.005 0.000 1.328 141 W CB -0.506 28.959 29.460 0.009 0.000 1.112 141 W HN 0.334 nan 8.180 nan 0.000 0.546 142 S N 0.294 116.196 115.700 0.336 0.000 2.423 142 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 142 S C 1.372 176.034 174.600 0.104 0.000 1.014 142 S CA 1.313 59.660 58.200 0.244 0.000 0.965 142 S CB -0.535 62.845 63.200 0.300 0.000 0.785 142 S HN 0.356 nan 8.310 nan 0.000 0.495 143 E N 0.778 121.017 120.200 0.065 0.000 2.265 143 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 143 E C 1.375 177.981 176.600 0.011 0.000 0.996 143 E CA 1.255 57.665 56.400 0.017 0.000 0.832 143 E CB -0.036 29.650 29.700 -0.023 0.000 0.756 143 E HN 0.709 nan 8.360 nan 0.000 0.491 144 V N -2.184 117.745 119.914 0.025 0.000 3.070 144 V HA 0.268 4.388 4.120 -0.000 0.000 0.345 144 V C -0.010 176.079 176.094 -0.008 0.000 1.403 144 V CA 0.025 62.336 62.300 0.018 0.000 1.155 144 V CB 0.240 32.080 31.823 0.029 0.000 1.140 144 V HN 0.087 nan 8.190 nan 0.000 0.505 145 T N -3.197 111.344 114.554 -0.022 0.000 2.816 145 T HA 0.610 4.960 4.350 -0.000 0.000 0.299 145 T C -2.578 172.104 174.700 -0.031 0.000 1.230 145 T CA -0.811 61.224 62.100 -0.108 0.000 1.007 145 T CB 1.878 70.581 68.868 -0.275 0.000 1.289 145 T HN 0.003 nan 8.240 nan 0.000 0.508 146 P HA 0.255 nan 4.420 nan 0.000 0.249 146 P C 0.303 177.581 177.300 -0.037 0.000 1.229 146 P CA -0.193 62.912 63.100 0.009 0.000 0.788 146 P CB 0.033 31.767 31.700 0.057 0.000 1.072 147 L N -0.155 121.022 121.223 -0.076 0.000 2.467 147 L HA 0.227 4.567 4.340 -0.000 0.000 0.270 147 L C 0.665 177.329 176.870 -0.343 0.000 1.205 147 L CA 0.548 55.248 54.840 -0.235 0.000 0.828 147 L CB -0.023 41.862 42.059 -0.291 0.000 1.101 147 L HN -0.150 nan 8.230 nan 0.000 0.479 148 T N 1.248 115.453 114.554 -0.581 0.000 2.912 148 T HA 0.633 4.983 4.350 -0.000 0.000 0.299 148 T C -1.045 173.218 174.700 -0.728 0.000 1.052 148 T CA -0.402 61.432 62.100 -0.443 0.000 0.996 148 T CB 1.169 69.922 68.868 -0.191 0.000 1.070 148 T HN 0.143 nan 8.240 nan 0.000 0.465 149 F N 1.212 121.201 119.950 0.065 0.000 2.529 149 F HA 0.599 5.126 4.527 -0.000 0.000 0.320 149 F C 0.503 176.436 175.800 0.221 0.000 1.118 149 F CA -0.754 57.333 58.000 0.144 0.000 0.915 149 F CB 2.309 41.353 39.000 0.074 0.000 1.161 149 F HN 0.324 nan 8.300 nan 0.000 0.445 150 T N 1.539 116.274 114.554 0.302 0.000 2.848 150 T HA 0.275 4.625 4.350 -0.000 0.000 0.285 150 T C -0.881 173.657 174.700 -0.269 0.000 0.995 150 T CA -0.827 61.319 62.100 0.076 0.000 0.970 150 T CB 1.814 70.692 68.868 0.016 0.000 0.976 150 T HN 0.629 nan 8.240 nan 0.000 0.441 151 E N 2.547 122.435 120.200 -0.520 0.000 2.283 151 E HA 0.511 4.861 4.350 -0.000 0.000 0.278 151 E C -0.262 176.059 176.600 -0.466 0.000 1.027 151 E CA -0.749 55.105 56.400 -0.910 0.000 0.843 151 E CB 0.737 29.913 29.700 -0.874 0.000 1.062 151 E HN 0.496 nan 8.360 nan 0.000 0.401 152 V N 2.102 121.732 119.914 -0.474 0.000 3.103 152 V HA 0.462 4.582 4.120 -0.000 0.000 0.318 152 V C -0.510 175.313 176.094 -0.452 0.000 1.114 152 V CA -0.542 61.602 62.300 -0.260 0.000 1.020 152 V CB 1.701 33.459 31.823 -0.109 0.000 1.085 152 V HN 0.861 nan 8.190 nan 0.000 0.446 153 H N 0.228 119.285 119.070 -0.022 0.000 2.785 153 H HA 0.471 5.027 4.556 -0.000 0.000 0.268 153 H C 0.029 175.372 175.328 0.025 0.000 1.153 153 H CA 0.241 56.298 56.048 0.015 0.000 1.111 153 H CB 0.360 30.136 29.762 0.023 0.000 1.633 153 H HN 0.906 nan 8.280 nan 0.000 0.576 154 E N -1.055 119.194 120.200 0.082 0.000 2.445 154 E HA 0.517 4.867 4.350 -0.000 0.000 0.279 154 E C -0.006 176.615 176.600 0.035 0.000 1.018 154 E CA -1.162 55.277 56.400 0.064 0.000 0.816 154 E CB 1.592 31.332 29.700 0.067 0.000 1.356 154 E HN 0.127 nan 8.360 nan 0.000 0.462 155 G N 0.856 109.675 108.800 0.033 0.000 2.740 155 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.250 155 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.250 155 G C -0.705 174.202 174.900 0.012 0.000 1.358 155 G CA -0.086 45.028 45.100 0.023 0.000 0.897 155 G HN 0.578 nan 8.290 nan 0.000 0.567 156 R N 0.082 120.587 120.500 0.008 0.000 2.308 156 R HA 0.615 4.955 4.340 -0.000 0.000 0.305 156 R C 0.641 176.947 176.300 0.010 0.000 1.053 156 R CA 0.156 56.255 56.100 -0.002 0.000 0.957 156 R CB 1.294 31.584 30.300 -0.016 0.000 1.022 156 R HN 0.982 nan 8.270 nan 0.000 0.461 157 A N 1.482 124.310 122.820 0.013 0.000 2.309 157 A HA 0.257 4.577 4.320 -0.000 0.000 0.317 157 A C 0.229 177.841 177.584 0.047 0.000 1.134 157 A CA -0.764 51.289 52.037 0.027 0.000 0.866 157 A CB 0.748 19.762 19.000 0.023 0.000 1.329 157 A HN 0.732 nan 8.150 nan 0.000 0.477 158 D N -0.382 120.058 120.400 0.067 0.000 2.264 158 D HA 0.001 4.641 4.640 -0.000 0.000 0.208 158 D C 0.081 176.432 176.300 0.085 0.000 0.966 158 D CA 1.571 55.615 54.000 0.074 0.000 0.864 158 D CB 0.048 40.896 40.800 0.080 0.000 0.933 158 D HN 0.419 nan 8.370 nan 0.000 0.499 159 I N 1.285 121.917 120.570 0.104 0.000 2.447 159 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 159 I C -0.477 175.695 176.117 0.092 0.000 1.023 159 I CA -0.460 60.894 61.300 0.090 0.000 1.083 159 I CB 1.944 39.986 38.000 0.068 0.000 1.245 159 I HN -0.345 nan 8.210 nan 0.000 0.434 160 M N 7.485 127.115 119.600 0.051 0.000 2.072 160 M HA 0.507 4.987 4.480 -0.000 0.000 0.331 160 M C -0.602 175.753 176.300 0.091 0.000 1.004 160 M CA -0.346 54.992 55.300 0.063 0.000 0.952 160 M CB 1.349 33.971 32.600 0.035 0.000 1.511 160 M HN 0.387 nan 8.290 nan 0.000 0.422 161 I N 2.456 123.109 120.570 0.138 0.000 2.359 161 I HA 0.402 4.572 4.170 -0.000 0.000 0.294 161 I C -0.245 175.965 176.117 0.155 0.000 0.987 161 I CA -0.162 61.242 61.300 0.175 0.000 1.225 161 I CB 1.581 39.717 38.000 0.227 0.000 1.366 161 I HN 0.522 nan 8.210 nan 0.000 0.466 162 D N 4.650 125.166 120.400 0.193 0.000 2.602 162 D HA 0.487 5.127 4.640 -0.000 0.000 0.236 162 D C -1.623 174.693 176.300 0.027 0.000 1.209 162 D CA -0.391 53.690 54.000 0.135 0.000 0.831 162 D CB 1.775 42.628 40.800 0.089 0.000 1.478 162 D HN 0.129 nan 8.370 nan 0.000 0.438 163 F N 1.063 121.054 119.950 0.068 0.000 2.449 163 F HA 0.770 5.297 4.527 -0.000 0.000 0.342 163 F C 0.467 176.306 175.800 0.064 0.000 1.127 163 F CA -0.245 57.815 58.000 0.099 0.000 0.975 163 F CB 1.952 41.024 39.000 0.120 0.000 1.146 163 F HN 0.411 nan 8.300 nan 0.000 0.444 164 A N 4.098 126.997 122.820 0.132 0.000 2.602 164 A HA 0.929 5.249 4.320 -0.000 0.000 0.290 164 A C -1.338 176.251 177.584 0.010 0.000 1.114 164 A CA -1.075 50.962 52.037 0.000 0.000 0.683 164 A CB 2.026 20.911 19.000 -0.191 0.000 1.281 164 A HN 0.761 nan 8.150 nan 0.000 0.416 165 R N -0.192 120.341 120.500 0.054 0.000 2.750 165 R HA 0.766 5.106 4.340 -0.000 0.000 0.281 165 R C -0.524 175.947 176.300 0.285 0.000 0.972 165 R CA -0.513 55.648 56.100 0.102 0.000 0.912 165 R CB 0.830 31.215 30.300 0.142 0.000 1.187 165 R HN 0.964 nan 8.270 nan 0.000 0.464 166 Y N -0.355 120.129 120.300 0.307 0.000 2.903 166 Y HA -0.376 4.174 4.550 -0.000 0.000 0.466 166 Y C -0.023 175.960 175.900 0.139 0.000 1.201 166 Y CA 1.091 59.309 58.100 0.197 0.000 2.493 166 Y CB -0.663 37.953 38.460 0.260 0.000 1.237 166 Y HN 0.642 nan 8.280 nan 0.000 0.633 167 W N 4.358 125.932 121.300 0.458 0.000 2.420 167 W HA -0.163 4.497 4.660 -0.000 0.000 0.397 167 W C 1.060 177.776 176.519 0.329 0.000 0.769 167 W CA 1.755 59.279 57.345 0.299 0.000 0.810 167 W CB -0.797 28.755 29.460 0.153 0.000 0.966 167 W HN 0.608 nan 8.180 nan 0.000 0.615 168 H N 0.765 119.970 119.070 0.224 0.000 3.398 168 H HA 0.324 4.880 4.556 -0.000 0.000 0.260 168 H C 1.482 176.878 175.328 0.114 0.000 1.189 168 H CA 0.306 56.440 56.048 0.143 0.000 1.145 168 H CB 0.610 30.427 29.762 0.092 0.000 1.599 168 H HN 0.442 nan 8.280 nan 0.000 0.615 169 G N 1.196 109.951 108.800 -0.076 0.000 2.425 169 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.177 169 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.177 169 G C -0.513 174.359 174.900 -0.046 0.000 0.999 169 G CA 0.070 45.168 45.100 -0.004 0.000 0.723 169 G HN 0.596 nan 8.290 nan 0.000 0.491 170 D N -0.282 119.999 120.400 -0.199 0.000 2.650 170 D HA 0.532 5.172 4.640 -0.000 0.000 0.255 170 D C 0.332 176.466 176.300 -0.277 0.000 1.135 170 D CA -1.017 52.833 54.000 -0.249 0.000 1.099 170 D CB 0.381 40.917 40.800 -0.440 0.000 1.273 170 D HN -0.114 nan 8.370 nan 0.000 0.628 171 N N -0.512 117.984 118.700 -0.340 0.000 2.376 171 N HA 0.192 4.932 4.740 -0.000 0.000 0.249 171 N C -0.737 174.588 175.510 -0.308 0.000 1.140 171 N CA 0.059 52.971 53.050 -0.230 0.000 0.870 171 N CB 0.356 38.743 38.487 -0.167 0.000 1.124 171 N HN 0.336 nan 8.380 nan 0.000 0.505 172 L N 2.001 122.962 121.223 -0.437 0.000 2.488 172 L HA 0.357 4.696 4.340 -0.000 0.000 0.250 172 L C -2.374 174.240 176.870 -0.426 0.000 1.280 172 L CA -1.479 53.082 54.840 -0.466 0.000 0.929 172 L CB 1.722 43.332 42.059 -0.748 0.000 1.200 172 L HN -0.212 nan 8.230 nan 0.000 0.495 173 P HA 0.086 nan 4.420 nan 0.000 0.271 173 P C -0.573 176.501 177.300 -0.377 0.000 1.218 173 P CA -0.001 62.720 63.100 -0.630 0.000 0.780 173 P CB 0.850 31.618 31.700 -1.553 0.000 0.901 174 F N 1.577 121.482 119.950 -0.075 0.000 2.368 174 F HA 0.160 4.687 4.527 -0.000 0.000 0.315 174 F C 1.460 177.081 175.800 -0.298 0.000 1.145 174 F CA 0.029 57.930 58.000 -0.165 0.000 1.095 174 F CB 0.320 39.175 39.000 -0.241 0.000 1.286 174 F HN 0.300 nan 8.300 nan 0.000 0.530 175 D N -0.750 119.635 120.400 -0.026 0.000 2.593 175 D HA 0.395 5.035 4.640 -0.000 0.000 0.241 175 D C 0.705 176.932 176.300 -0.121 0.000 1.257 175 D CA 0.115 54.095 54.000 -0.034 0.000 0.828 175 D CB -0.051 40.781 40.800 0.053 0.000 1.049 175 D HN 0.759 nan 8.370 nan 0.000 0.490 176 G N 0.889 109.360 108.800 -0.548 0.000 2.642 176 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 176 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 176 G C -2.597 172.215 174.900 -0.147 0.000 1.338 176 G CA -0.916 44.028 45.100 -0.260 0.000 0.883 176 G HN 0.263 nan 8.290 nan 0.000 0.570 177 P HA 0.426 nan 4.420 nan 0.000 0.265 177 P C 0.927 178.166 177.300 -0.102 0.000 1.193 177 P CA 2.146 65.177 63.100 -0.116 0.000 0.765 177 P CB 0.596 32.247 31.700 -0.082 0.000 0.823 178 G N 2.002 110.712 108.800 -0.149 0.000 2.642 178 G HA2 0.196 4.156 3.960 -0.000 0.000 0.231 178 G HA3 0.196 4.156 3.960 -0.000 0.000 0.231 178 G C 0.439 175.297 174.900 -0.070 0.000 1.338 178 G CA 0.069 45.105 45.100 -0.107 0.000 0.883 178 G HN 0.953 nan 8.290 nan 0.000 0.570 179 G N -0.682 108.108 108.800 -0.017 0.000 2.622 179 G HA2 -0.080 3.879 3.960 -0.000 0.000 0.307 179 G HA3 -0.080 3.879 3.960 -0.000 0.000 0.307 179 G C 0.548 175.462 174.900 0.023 0.000 1.226 179 G CA 0.806 45.920 45.100 0.023 0.000 0.997 179 G HN 1.804 nan 8.290 nan 0.000 0.551 180 I N 2.526 123.132 120.570 0.059 0.000 2.533 180 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 180 I C 1.765 177.909 176.117 0.044 0.000 1.109 180 I CA 0.313 61.679 61.300 0.110 0.000 1.412 180 I CB 0.632 38.776 38.000 0.241 0.000 1.396 180 I HN 0.463 nan 8.210 nan 0.000 0.543 181 L N 5.193 126.426 121.223 0.017 0.000 2.408 181 L HA 0.370 4.710 4.340 -0.000 0.000 0.215 181 L C 0.840 177.729 176.870 0.032 0.000 1.081 181 L CA 0.312 55.131 54.840 -0.035 0.000 0.840 181 L CB -0.134 41.890 42.059 -0.060 0.000 1.002 181 L HN 0.778 nan 8.230 nan 0.000 0.468 182 A N -0.854 122.010 122.820 0.073 0.000 2.483 182 A HA 0.635 4.955 4.320 -0.000 0.000 0.294 182 A C -1.556 176.086 177.584 0.097 0.000 1.077 182 A CA -0.519 51.487 52.037 -0.051 0.000 0.633 182 A CB 1.002 19.779 19.000 -0.370 0.000 1.318 182 A HN 0.335 nan 8.150 nan 0.000 0.455 183 H N -1.762 117.328 119.070 0.033 0.000 3.024 183 H HA 0.766 5.322 4.556 -0.000 0.000 0.324 183 H C -0.907 174.321 175.328 -0.167 0.000 1.347 183 H CA -0.486 55.544 56.048 -0.031 0.000 1.182 183 H CB 1.137 30.904 29.762 0.007 0.000 1.889 183 H HN 1.771 nan 8.280 nan 0.000 0.528 184 A N 1.721 124.535 122.820 -0.010 0.000 2.435 184 A HA 0.788 5.108 4.320 -0.000 0.000 0.304 184 A C -1.423 175.963 177.584 -0.330 0.000 1.064 184 A CA -0.491 51.402 52.037 -0.240 0.000 0.727 184 A CB 1.622 20.475 19.000 -0.245 0.000 1.284 184 A HN 0.727 nan 8.150 nan 0.000 0.415 185 F N -1.554 118.043 119.950 -0.588 0.000 2.741 185 F HA 0.745 5.272 4.527 -0.000 0.000 0.311 185 F C -1.958 173.453 175.800 -0.648 0.000 1.149 185 F CA -1.781 55.776 58.000 -0.738 0.000 0.930 185 F CB 0.914 39.636 39.000 -0.463 0.000 1.312 185 F HN 0.352 nan 8.300 nan 0.000 0.450 186 F N 2.916 122.941 119.950 0.125 0.000 2.332 186 F HA 0.496 5.023 4.527 -0.000 0.000 0.368 186 F C -2.176 173.749 175.800 0.209 0.000 1.110 186 F CA -2.063 55.965 58.000 0.047 0.000 1.087 186 F CB 1.012 40.022 39.000 0.018 0.000 1.235 186 F HN 0.183 nan 8.300 nan 0.000 0.470 187 P HA 0.061 nan 4.420 nan 0.000 0.268 187 P C 0.026 177.458 177.300 0.221 0.000 1.204 187 P CA -0.233 63.092 63.100 0.375 0.000 0.768 187 P CB 1.362 33.300 31.700 0.397 0.000 0.842 188 K N 1.164 121.651 120.400 0.145 0.000 2.288 188 K HA -0.023 4.297 4.320 -0.000 0.000 0.201 188 K C 1.265 177.864 176.600 -0.001 0.000 1.048 188 K CA 1.226 57.553 56.287 0.065 0.000 0.956 188 K CB -0.132 32.389 32.500 0.035 0.000 0.746 188 K HN 0.463 nan 8.250 nan 0.000 0.461 189 T N 0.241 114.759 114.554 -0.060 0.000 3.107 189 T HA 0.060 4.410 4.350 -0.000 0.000 0.249 189 T C -0.291 174.089 174.700 -0.533 0.000 1.096 189 T CA 0.297 62.227 62.100 -0.283 0.000 1.012 189 T CB 0.040 68.683 68.868 -0.374 0.000 0.977 189 T HN 0.140 nan 8.240 nan 0.000 0.527 190 H N 1.152 120.265 119.070 0.071 0.000 2.974 190 H HA 0.306 4.862 4.556 -0.000 0.000 0.366 190 H C -0.433 174.927 175.328 0.053 0.000 1.155 190 H CA -0.848 55.236 56.048 0.060 0.000 1.186 190 H CB 1.344 31.147 29.762 0.069 0.000 1.799 190 H HN 0.158 nan 8.280 nan 0.000 0.541 191 R N 1.905 122.505 120.500 0.166 0.000 2.870 191 R HA 0.249 4.589 4.340 -0.000 0.000 0.254 191 R C -0.489 175.862 176.300 0.086 0.000 1.392 191 R CA -0.328 55.825 56.100 0.089 0.000 1.322 191 R CB -0.070 30.261 30.300 0.053 0.000 1.205 191 R HN 0.758 nan 8.270 nan 0.000 0.597 192 E N 0.306 120.565 120.200 0.099 0.000 2.401 192 E HA 0.405 4.755 4.350 -0.000 0.000 0.280 192 E C -1.260 175.410 176.600 0.115 0.000 1.039 192 E CA -1.280 55.169 56.400 0.081 0.000 0.814 192 E CB 1.179 30.912 29.700 0.055 0.000 1.275 192 E HN 0.321 nan 8.360 nan 0.000 0.448 193 G N 1.159 110.028 108.800 0.115 0.000 2.335 193 G HA2 0.418 4.378 3.960 -0.000 0.000 0.316 193 G HA3 0.418 4.378 3.960 -0.000 0.000 0.316 193 G C -1.045 173.786 174.900 -0.115 0.000 1.129 193 G CA -0.432 44.766 45.100 0.162 0.000 0.899 193 G HN 0.368 nan 8.290 nan 0.000 0.448 194 D N 0.982 121.108 120.400 -0.457 0.000 2.232 194 D HA 0.427 5.067 4.640 -0.000 0.000 0.242 194 D C -0.280 175.596 176.300 -0.707 0.000 1.093 194 D CA -0.018 53.586 54.000 -0.659 0.000 0.845 194 D CB 2.105 42.200 40.800 -1.175 0.000 1.124 194 D HN 0.097 nan 8.370 nan 0.000 0.467 195 V N 3.660 123.317 119.914 -0.428 0.000 2.376 195 V HA 0.314 4.434 4.120 -0.000 0.000 0.287 195 V C -0.452 175.460 176.094 -0.305 0.000 1.015 195 V CA -0.714 61.365 62.300 -0.368 0.000 0.834 195 V CB 1.084 32.830 31.823 -0.129 0.000 1.001 195 V HN 0.515 nan 8.190 nan 0.000 0.428 196 H N 4.212 123.111 119.070 -0.285 0.000 2.495 196 H HA 0.638 5.194 4.556 -0.000 0.000 0.348 196 H C -1.258 173.735 175.328 -0.558 0.000 1.113 196 H CA -0.614 55.284 56.048 -0.249 0.000 1.195 196 H CB 1.941 31.760 29.762 0.094 0.000 1.521 196 H HN 0.517 nan 8.280 nan 0.000 0.509 197 F N 0.806 120.504 119.950 -0.421 0.000 2.480 197 F HA 0.106 4.633 4.527 -0.000 0.000 0.329 197 F C 0.493 175.896 175.800 -0.662 0.000 1.091 197 F CA -0.922 56.690 58.000 -0.647 0.000 0.972 197 F CB 1.245 39.373 39.000 -1.453 0.000 1.150 197 F HN 0.514 nan 8.300 nan 0.000 0.467 198 D N 1.858 121.849 120.400 -0.682 0.000 2.358 198 D HA -0.083 4.557 4.640 -0.000 0.000 0.258 198 D C 0.603 176.963 176.300 0.101 0.000 1.223 198 D CA 0.312 53.724 54.000 -0.980 0.000 0.886 198 D CB 0.407 40.627 40.800 -0.966 0.000 1.120 198 D HN 0.589 nan 8.370 nan 0.000 0.482 199 Y N 3.456 123.766 120.300 0.017 0.000 2.497 199 Y HA -0.120 4.430 4.550 -0.000 0.000 0.292 199 Y C 1.225 177.227 175.900 0.169 0.000 1.137 199 Y CA 1.125 59.395 58.100 0.284 0.000 1.285 199 Y CB 0.384 38.957 38.460 0.187 0.000 0.991 199 Y HN 0.359 nan 8.280 nan 0.000 0.556 200 D N 0.283 120.735 120.400 0.086 0.000 2.363 200 D HA -0.060 4.580 4.640 -0.000 0.000 0.220 200 D C 0.362 176.544 176.300 -0.196 0.000 0.994 200 D CA 0.549 54.521 54.000 -0.047 0.000 0.890 200 D CB -0.025 40.716 40.800 -0.098 0.000 0.906 200 D HN 0.387 nan 8.370 nan 0.000 0.530 201 E N 0.182 120.192 120.200 -0.316 0.000 2.374 201 E HA 0.134 4.484 4.350 -0.000 0.000 0.260 201 E C 0.079 176.283 176.600 -0.659 0.000 1.101 201 E CA 0.107 56.114 56.400 -0.655 0.000 0.907 201 E CB 0.501 29.433 29.700 -1.279 0.000 1.014 201 E HN -0.164 nan 8.360 nan 0.000 0.427 202 T N 2.345 116.567 114.554 -0.554 0.000 3.162 202 T HA 0.154 4.504 4.350 -0.000 0.000 0.316 202 T C -0.292 174.197 174.700 -0.352 0.000 1.182 202 T CA -0.405 61.506 62.100 -0.314 0.000 1.015 202 T CB -0.501 68.255 68.868 -0.186 0.000 1.089 202 T HN 0.196 nan 8.240 nan 0.000 0.646 203 W N 2.963 124.224 121.300 -0.066 0.000 2.210 203 W HA 0.365 5.025 4.660 -0.000 0.000 0.330 203 W C 1.220 177.718 176.519 -0.036 0.000 1.334 203 W CA -0.413 56.901 57.345 -0.052 0.000 1.227 203 W CB 0.391 29.808 29.460 -0.072 0.000 1.178 203 W HN 0.491 nan 8.180 nan 0.000 0.560 204 T N 0.431 115.127 114.554 0.235 0.000 2.887 204 T HA 0.780 5.130 4.350 -0.000 0.000 0.292 204 T C -1.020 173.803 174.700 0.206 0.000 1.087 204 T CA -0.969 61.223 62.100 0.153 0.000 1.009 204 T CB 1.467 70.382 68.868 0.078 0.000 1.203 204 T HN 0.286 nan 8.240 nan 0.000 0.518 205 I N 1.397 122.059 120.570 0.153 0.000 2.521 205 I HA 0.555 4.725 4.170 -0.000 0.000 0.277 205 I C 0.991 177.195 176.117 0.145 0.000 1.054 205 I CA -0.395 61.011 61.300 0.177 0.000 1.117 205 I CB 1.101 39.172 38.000 0.118 0.000 1.217 205 I HN 1.203 nan 8.210 nan 0.000 0.469 206 G N 3.777 112.700 108.800 0.204 0.000 2.179 206 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 206 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 206 G C -0.376 174.535 174.900 0.018 0.000 0.990 206 G CA 0.059 45.149 45.100 -0.016 0.000 0.646 206 G HN 0.657 nan 8.290 nan 0.000 0.517 207 D N -0.626 119.803 120.400 0.047 0.000 2.596 207 D HA 0.268 4.908 4.640 -0.000 0.000 0.234 207 D C 0.481 176.446 176.300 -0.558 0.000 1.181 207 D CA -0.360 53.507 54.000 -0.222 0.000 0.856 207 D CB 0.199 40.908 40.800 -0.152 0.000 1.498 207 D HN 0.307 nan 8.370 nan 0.000 0.446 208 N N -0.457 117.679 118.700 -0.940 0.000 2.313 208 N HA -0.075 4.665 4.740 -0.000 0.000 0.207 208 N C -0.108 175.197 175.510 -0.341 0.000 1.141 208 N CA -0.404 52.128 53.050 -0.864 0.000 0.830 208 N CB 0.220 38.077 38.487 -1.050 0.000 1.008 208 N HN 0.148 nan 8.380 nan 0.000 0.481 209 Q N 1.220 120.878 119.800 -0.237 0.000 2.620 209 Q HA 0.291 4.631 4.340 -0.000 0.000 0.333 209 Q C 0.306 176.237 176.000 -0.115 0.000 1.017 209 Q CA -0.122 55.595 55.803 -0.142 0.000 0.962 209 Q CB 0.784 29.456 28.738 -0.110 0.000 1.297 209 Q HN 0.647 nan 8.270 nan 0.000 0.419 210 G N -0.816 107.911 108.800 -0.122 0.000 2.455 210 G HA2 0.031 3.990 3.960 -0.000 0.000 0.223 210 G HA3 0.031 3.990 3.960 -0.000 0.000 0.223 210 G C -1.235 173.574 174.900 -0.152 0.000 1.226 210 G CA -0.672 44.338 45.100 -0.150 0.000 0.948 210 G HN 0.034 nan 8.290 nan 0.000 0.478 211 T N 1.216 115.601 114.554 -0.281 0.000 2.756 211 T HA 0.497 4.847 4.350 -0.000 0.000 0.290 211 T C -0.732 173.961 174.700 -0.011 0.000 0.985 211 T CA -0.075 61.790 62.100 -0.391 0.000 0.955 211 T CB 1.327 69.647 68.868 -0.913 0.000 0.930 211 T HN 0.598 nan 8.240 nan 0.000 0.451 212 D N 2.757 123.350 120.400 0.322 0.000 2.382 212 D HA 0.041 4.681 4.640 -0.000 0.000 0.259 212 D C 1.198 177.793 176.300 0.492 0.000 1.224 212 D CA -0.439 53.861 54.000 0.500 0.000 0.894 212 D CB 0.579 41.844 40.800 0.775 0.000 1.127 212 D HN 0.259 nan 8.370 nan 0.000 0.487 213 L N 5.341 126.850 121.223 0.476 0.000 2.083 213 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 213 L C 1.740 178.713 176.870 0.173 0.000 1.083 213 L CA 1.461 56.504 54.840 0.338 0.000 0.752 213 L CB -0.539 41.591 42.059 0.119 0.000 0.899 213 L HN 0.702 nan 8.230 nan 0.000 0.433 214 L N -0.834 120.504 121.223 0.192 0.000 1.970 214 L HA -0.305 4.035 4.340 -0.000 0.000 0.212 214 L C 2.550 179.477 176.870 0.094 0.000 1.071 214 L CA 2.036 56.944 54.840 0.112 0.000 0.751 214 L CB -0.351 41.775 42.059 0.113 0.000 0.889 214 L HN 0.465 nan 8.230 nan 0.000 0.432 215 Q N -1.048 118.836 119.800 0.140 0.000 2.096 215 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 215 Q C 2.104 178.237 176.000 0.222 0.000 0.982 215 Q CA 1.823 57.709 55.803 0.138 0.000 0.850 215 Q CB -0.175 28.672 28.738 0.183 0.000 0.901 215 Q HN 0.443 nan 8.270 nan 0.000 0.422 216 V N 0.792 120.887 119.914 0.301 0.000 2.427 216 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 216 V C 2.214 178.445 176.094 0.228 0.000 1.051 216 V CA 1.659 64.147 62.300 0.313 0.000 1.048 216 V CB -0.930 31.164 31.823 0.452 0.000 0.666 216 V HN 0.378 nan 8.190 nan 0.000 0.456 217 A N 0.259 123.161 122.820 0.138 0.000 1.873 217 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 217 A C 2.463 179.810 177.584 -0.396 0.000 1.186 217 A CA 1.934 53.846 52.037 -0.209 0.000 0.616 217 A CB -0.849 18.007 19.000 -0.241 0.000 0.823 217 A HN 0.546 nan 8.150 nan 0.000 0.442 218 A N -0.823 121.994 122.820 -0.006 0.000 1.917 218 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 218 A C 2.027 179.838 177.584 0.378 0.000 1.182 218 A CA 2.322 54.500 52.037 0.235 0.000 0.633 218 A CB -0.943 18.114 19.000 0.094 0.000 0.819 218 A HN 0.786 nan 8.150 nan 0.000 0.448 219 H N -0.339 118.806 119.070 0.125 0.000 2.321 219 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 219 H C 2.007 177.320 175.328 -0.025 0.000 1.087 219 H CA 1.926 58.027 56.048 0.089 0.000 1.319 219 H CB 0.066 29.872 29.762 0.073 0.000 1.379 219 H HN 0.395 nan 8.280 nan 0.000 0.501 220 E N -0.058 120.103 120.200 -0.066 0.000 2.106 220 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 220 E C 2.039 178.588 176.600 -0.085 0.000 0.984 220 E CA 0.643 56.965 56.400 -0.129 0.000 0.806 220 E CB -0.329 29.163 29.700 -0.346 0.000 0.750 220 E HN 0.505 nan 8.360 nan 0.000 0.458 221 F N 0.748 120.659 119.950 -0.066 0.000 2.293 221 F HA 0.026 4.553 4.527 -0.000 0.000 0.300 221 F C 2.424 177.937 175.800 -0.478 0.000 1.086 221 F CA 0.789 58.676 58.000 -0.188 0.000 1.375 221 F CB -1.353 37.577 39.000 -0.117 0.000 1.045 221 F HN 0.047 nan 8.300 nan 0.000 0.516 222 G N -0.572 107.973 108.800 -0.426 0.000 2.446 222 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 222 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 222 G C 1.667 176.274 174.900 -0.488 0.000 1.168 222 G CA 0.909 45.474 45.100 -0.892 0.000 0.771 222 G HN 0.316 nan 8.290 nan 0.000 0.551 223 H N 0.129 119.035 119.070 -0.274 0.000 2.321 223 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 223 H C 2.879 178.189 175.328 -0.030 0.000 1.087 223 H CA 1.318 57.267 56.048 -0.164 0.000 1.319 223 H CB -0.579 29.072 29.762 -0.185 0.000 1.379 223 H HN 0.177 nan 8.280 nan 0.000 0.501 224 V N 1.293 121.287 119.914 0.133 0.000 2.720 224 V HA -0.185 3.935 4.120 -0.000 0.000 0.256 224 V C 2.315 178.534 176.094 0.209 0.000 1.082 224 V CA 1.099 63.549 62.300 0.250 0.000 1.101 224 V CB -0.440 31.499 31.823 0.194 0.000 0.693 224 V HN 0.280 nan 8.190 nan 0.000 0.479 225 L N 0.038 121.280 121.223 0.032 0.000 2.611 225 L HA 0.355 4.695 4.340 -0.000 0.000 0.229 225 L C 1.664 178.579 176.870 0.075 0.000 1.137 225 L CA 0.786 55.647 54.840 0.034 0.000 0.901 225 L CB -0.224 41.753 42.059 -0.136 0.000 1.098 225 L HN 0.515 nan 8.230 nan 0.000 0.456 226 G N -0.139 108.712 108.800 0.085 0.000 2.176 226 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 226 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 226 G C -0.042 174.885 174.900 0.045 0.000 0.986 226 G CA -0.409 44.734 45.100 0.072 0.000 0.643 226 G HN 0.126 nan 8.290 nan 0.000 0.522 227 L N 0.717 121.925 121.223 -0.024 0.000 2.439 227 L HA 0.673 5.013 4.340 -0.000 0.000 0.261 227 L C 0.811 177.682 176.870 0.001 0.000 1.153 227 L CA 0.165 54.982 54.840 -0.039 0.000 0.808 227 L CB 0.946 42.913 42.059 -0.153 0.000 1.126 227 L HN 0.397 nan 8.230 nan 0.000 0.460 228 Q N -0.354 119.461 119.800 0.025 0.000 2.552 228 Q HA 0.447 4.787 4.340 -0.000 0.000 0.289 228 Q C -1.022 175.033 176.000 0.092 0.000 1.097 228 Q CA -0.988 54.835 55.803 0.034 0.000 0.812 228 Q CB 1.584 30.334 28.738 0.020 0.000 1.460 228 Q HN 0.526 nan 8.270 nan 0.000 0.452 229 H N -0.268 118.856 119.070 0.091 0.000 2.836 229 H HA 0.154 4.710 4.556 -0.000 0.000 0.368 229 H C -0.142 175.226 175.328 0.067 0.000 1.164 229 H CA 0.155 56.249 56.048 0.076 0.000 1.425 229 H CB 0.852 30.661 29.762 0.079 0.000 1.414 229 H HN 0.345 nan 8.280 nan 0.000 0.614 230 T N -0.670 114.009 114.554 0.209 0.000 2.916 230 T HA 0.148 4.498 4.350 -0.000 0.000 0.292 230 T C 1.087 175.860 174.700 0.122 0.000 1.064 230 T CA -0.314 61.866 62.100 0.134 0.000 1.011 230 T CB 1.265 70.198 68.868 0.108 0.000 1.152 230 T HN 0.762 nan 8.240 nan 0.000 0.510 231 T N 0.181 114.795 114.554 0.100 0.000 3.086 231 T HA 0.470 4.820 4.350 -0.000 0.000 0.250 231 T C 0.912 175.661 174.700 0.081 0.000 1.074 231 T CA 0.179 62.339 62.100 0.100 0.000 0.988 231 T CB -0.202 68.717 68.868 0.086 0.000 0.988 231 T HN 0.819 nan 8.240 nan 0.000 0.530 232 A N 1.519 124.381 122.820 0.070 0.000 2.524 232 A HA 0.658 4.978 4.320 -0.000 0.000 0.250 232 A C 0.821 178.437 177.584 0.054 0.000 1.078 232 A CA -0.238 51.831 52.037 0.053 0.000 0.761 232 A CB -0.467 18.562 19.000 0.049 0.000 1.012 232 A HN 0.788 nan 8.150 nan 0.000 0.500 233 A N 2.733 125.576 122.820 0.039 0.000 2.388 233 A HA 0.587 4.907 4.320 -0.000 0.000 0.257 233 A C 0.967 178.561 177.584 0.016 0.000 1.095 233 A CA 0.155 52.210 52.037 0.030 0.000 0.791 233 A CB -0.013 18.996 19.000 0.016 0.000 1.029 233 A HN 1.132 nan 8.150 nan 0.000 0.489 234 K N -1.146 119.257 120.400 0.006 0.000 3.533 234 K HA -0.160 4.160 4.320 -0.000 0.000 0.289 234 K C 0.443 177.038 176.600 -0.009 0.000 1.317 234 K CA 0.760 57.038 56.287 -0.015 0.000 0.967 234 K CB -2.221 30.267 32.500 -0.021 0.000 1.323 234 K HN 1.253 nan 8.250 nan 0.000 0.477 235 A N 0.855 123.687 122.820 0.021 0.000 2.322 235 A HA 0.433 4.753 4.320 -0.000 0.000 0.269 235 A C 1.268 178.889 177.584 0.061 0.000 1.094 235 A CA -0.350 51.712 52.037 0.043 0.000 0.807 235 A CB 0.390 19.433 19.000 0.071 0.000 1.047 235 A HN 0.135 nan 8.150 nan 0.000 0.487 236 L N 1.038 122.311 121.223 0.083 0.000 2.083 236 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 236 L C 1.865 178.913 176.870 0.298 0.000 1.083 236 L CA 1.624 56.551 54.840 0.146 0.000 0.752 236 L CB -0.441 41.704 42.059 0.143 0.000 0.899 236 L HN 0.654 nan 8.230 nan 0.000 0.433 237 M N -1.058 118.683 119.600 0.234 0.000 2.631 237 M HA 0.148 4.628 4.480 -0.000 0.000 0.241 237 M C 0.831 177.256 176.300 0.208 0.000 1.255 237 M CA 0.026 55.461 55.300 0.224 0.000 0.983 237 M CB -1.275 31.388 32.600 0.104 0.000 1.580 237 M HN 0.137 nan 8.290 nan 0.000 0.464 238 S N 1.819 117.593 115.700 0.124 0.000 2.584 238 S HA 0.205 4.675 4.470 -0.000 0.000 0.270 238 S C -1.537 172.898 174.600 -0.275 0.000 1.346 238 S CA -0.852 57.346 58.200 -0.004 0.000 1.018 238 S CB 0.996 64.221 63.200 0.042 0.000 0.899 238 S HN 0.133 nan 8.310 nan 0.000 0.542 239 P HA 0.186 nan 4.420 nan 0.000 0.236 239 P C -0.659 176.067 177.300 -0.957 0.000 1.177 239 P CA 0.613 63.036 63.100 -1.129 0.000 0.773 239 P CB 0.008 31.040 31.700 -1.114 0.000 0.878 240 F N -1.412 118.443 119.950 -0.158 0.000 2.469 240 F HA 0.373 4.900 4.527 -0.000 0.000 0.332 240 F C 0.402 176.173 175.800 -0.047 0.000 1.103 240 F CA -1.487 56.471 58.000 -0.070 0.000 0.979 240 F CB 0.735 39.714 39.000 -0.035 0.000 1.137 240 F HN -0.207 nan 8.300 nan 0.000 0.463 241 Y N 2.672 123.005 120.300 0.053 0.000 2.335 241 Y HA 0.520 5.070 4.550 -0.000 0.000 0.331 241 Y C -0.089 175.855 175.900 0.072 0.000 1.094 241 Y CA -0.437 57.674 58.100 0.018 0.000 1.253 241 Y CB 0.801 39.263 38.460 0.002 0.000 1.203 241 Y HN 0.681 nan 8.280 nan 0.000 0.508 242 T N 4.007 118.135 114.554 -0.710 0.000 2.993 242 T HA 0.252 4.602 4.350 -0.000 0.000 0.312 242 T C -1.105 173.194 174.700 -0.669 0.000 1.115 242 T CA -0.763 61.008 62.100 -0.549 0.000 1.027 242 T CB 0.578 69.331 68.868 -0.192 0.000 1.116 242 T HN 0.589 nan 8.240 nan 0.000 0.464 243 F N 3.447 123.039 119.950 -0.595 0.000 2.518 243 F HA 0.411 4.938 4.527 -0.000 0.000 0.375 243 F C 0.719 176.458 175.800 -0.101 0.000 1.097 243 F CA -0.320 57.528 58.000 -0.253 0.000 1.108 243 F CB 0.096 39.082 39.000 -0.024 0.000 1.078 243 F HN 0.677 nan 8.300 nan 0.000 0.564 244 R N 5.486 125.703 120.500 -0.472 0.000 2.480 244 R HA 0.231 4.571 4.340 -0.000 0.000 0.306 244 R C -0.734 175.242 176.300 -0.540 0.000 0.958 244 R CA -0.554 55.314 56.100 -0.387 0.000 0.861 244 R CB 0.915 31.055 30.300 -0.266 0.000 1.171 244 R HN 0.740 nan 8.270 nan 0.000 0.445 245 Y N 4.003 124.037 120.300 -0.444 0.000 2.296 245 Y HA 0.240 4.790 4.550 -0.000 0.000 0.271 245 Y C -1.386 174.394 175.900 -0.201 0.000 1.102 245 Y CA 0.271 58.153 58.100 -0.364 0.000 1.147 245 Y CB -0.019 38.222 38.460 -0.364 0.000 1.070 245 Y HN 0.515 nan 8.280 nan 0.000 0.495 246 P HA -0.112 nan 4.420 nan 0.000 0.256 246 P C -0.542 176.607 177.300 -0.251 0.000 1.173 246 P CA 0.685 63.714 63.100 -0.120 0.000 0.768 246 P CB 0.131 31.798 31.700 -0.055 0.000 0.758 247 L N 4.572 125.594 121.223 -0.334 0.000 2.363 247 L HA 0.207 4.547 4.340 -0.000 0.000 0.286 247 L C -0.217 176.505 176.870 -0.247 0.000 1.106 247 L CA 0.508 55.144 54.840 -0.341 0.000 0.859 247 L CB -0.431 41.400 42.059 -0.380 0.000 1.223 247 L HN 0.460 nan 8.230 nan 0.000 0.446 248 S N 4.427 119.993 115.700 -0.224 0.000 2.556 248 S HA 0.572 5.042 4.470 -0.000 0.000 0.271 248 S C -0.774 173.705 174.600 -0.203 0.000 1.135 248 S CA -1.085 56.992 58.200 -0.205 0.000 0.858 248 S CB 1.799 64.913 63.200 -0.144 0.000 1.114 248 S HN 0.332 nan 8.310 nan 0.000 0.468 249 L N 3.073 124.159 121.223 -0.228 0.000 2.485 249 L HA 0.397 4.737 4.340 -0.000 0.000 0.275 249 L C 1.185 178.000 176.870 -0.092 0.000 1.207 249 L CA 0.516 55.246 54.840 -0.184 0.000 0.855 249 L CB 0.215 42.160 42.059 -0.189 0.000 1.114 249 L HN 1.031 nan 8.230 nan 0.000 0.485 250 S N 4.012 119.684 115.700 -0.047 0.000 2.672 250 S HA 0.490 4.960 4.470 -0.000 0.000 0.276 250 S C -1.662 172.938 174.600 -0.000 0.000 1.207 250 S CA -1.070 57.116 58.200 -0.023 0.000 1.002 250 S CB 1.103 64.300 63.200 -0.006 0.000 0.998 250 S HN 0.575 nan 8.310 nan 0.000 0.542 251 P HA -0.237 nan 4.420 nan 0.000 0.216 251 P C 1.164 178.484 177.300 0.034 0.000 1.153 251 P CA 1.611 64.721 63.100 0.016 0.000 0.858 251 P CB -0.167 31.539 31.700 0.011 0.000 0.789 252 D N -0.021 120.401 120.400 0.036 0.000 2.116 252 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 252 D C 1.371 177.719 176.300 0.079 0.000 0.998 252 D CA 1.323 55.353 54.000 0.051 0.000 0.836 252 D CB -0.260 40.569 40.800 0.049 0.000 0.951 252 D HN 0.030 nan 8.370 nan 0.000 0.449 253 D N 0.315 120.767 120.400 0.087 0.000 2.097 253 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 253 D C 2.380 178.776 176.300 0.161 0.000 0.989 253 D CA 0.703 54.790 54.000 0.145 0.000 0.827 253 D CB -0.294 40.584 40.800 0.130 0.000 0.966 253 D HN 0.314 nan 8.370 nan 0.000 0.456 254 R N 0.386 120.948 120.500 0.102 0.000 2.091 254 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 254 R C 2.434 178.801 176.300 0.112 0.000 1.136 254 R CA 0.952 57.111 56.100 0.099 0.000 0.959 254 R CB -0.113 30.217 30.300 0.051 0.000 0.856 254 R HN 0.058 nan 8.270 nan 0.000 0.437 255 R N -0.253 120.304 120.500 0.095 0.000 2.081 255 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 255 R C 2.345 178.728 176.300 0.138 0.000 1.131 255 R CA 1.515 57.671 56.100 0.094 0.000 0.960 255 R CB -0.577 29.759 30.300 0.059 0.000 0.856 255 R HN 0.353 nan 8.270 nan 0.000 0.436 256 G N 0.708 109.595 108.800 0.145 0.000 2.440 256 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 256 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 256 G C 1.312 176.348 174.900 0.226 0.000 1.154 256 G CA 0.531 45.741 45.100 0.183 0.000 0.767 256 G HN 0.141 nan 8.290 nan 0.000 0.552 257 I N 0.689 121.391 120.570 0.220 0.000 2.315 257 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 257 I C 2.815 179.083 176.117 0.253 0.000 1.117 257 I CA 1.092 62.535 61.300 0.239 0.000 1.404 257 I CB -0.896 37.229 38.000 0.208 0.000 1.071 257 I HN 0.338 nan 8.210 nan 0.000 0.419 258 Q N -0.719 119.200 119.800 0.199 0.000 2.119 258 Q HA -0.253 4.087 4.340 -0.000 0.000 0.201 258 Q C 2.151 178.265 176.000 0.190 0.000 0.972 258 Q CA 1.452 57.359 55.803 0.174 0.000 0.847 258 Q CB -0.294 28.522 28.738 0.131 0.000 0.903 258 Q HN 0.506 nan 8.270 nan 0.000 0.433 259 H N 0.211 119.339 119.070 0.096 0.000 2.387 259 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 259 H C 1.362 176.718 175.328 0.047 0.000 1.090 259 H CA 1.360 57.445 56.048 0.062 0.000 1.332 259 H CB 0.150 29.944 29.762 0.053 0.000 1.386 259 H HN 0.098 nan 8.280 nan 0.000 0.516 260 L N -1.121 120.086 121.223 -0.026 0.000 2.354 260 L HA 0.033 4.373 4.340 -0.000 0.000 0.212 260 L C 0.364 177.116 176.870 -0.197 0.000 1.091 260 L CA 0.795 55.536 54.840 -0.165 0.000 0.828 260 L CB -0.037 42.000 42.059 -0.037 0.000 0.973 260 L HN 0.258 nan 8.230 nan 0.000 0.461 261 Y N -0.359 119.921 120.300 -0.033 0.000 2.617 261 Y HA 0.569 5.119 4.550 -0.000 0.000 0.328 261 Y C 1.333 177.233 175.900 0.001 0.000 0.946 261 Y CA -0.770 57.321 58.100 -0.015 0.000 1.241 261 Y CB -0.267 38.203 38.460 0.017 0.000 1.226 261 Y HN 0.093 nan 8.280 nan 0.000 0.582 262 G N 0.000 108.851 108.800 0.086 0.000 5.446 262 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 262 G CA 0.000 45.139 45.100 0.065 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925