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 2pz9_1_A DATA FIRST_RESID 30 DATA SEQUENCE STRQRIVAAA KEEFARHGIA GARVDRIAKQ ARTSKERVYA YFRSKEALYA DATA SEQUENCE HVAERETTAL IEATQLDPAD LPGYAGILFD HFAARPDHYR LITWGRLELA DATA SEQUENCE XXXXXXXXPL QATIAGKLDK LRDAQRIGLL DPAWDPVDVL ALINQIAXTW DATA SEQUENCE AGQPEIAAAA ADQAVDPSVT ARRAALVTAV EHXFPRP 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.582 174.600 -0.031 0.000 1.055 30 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 30 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 31 T N 0.838 115.362 114.554 -0.050 0.000 3.056 31 T HA 0.290 4.643 4.350 0.005 0.000 0.243 31 T C 1.781 176.319 174.700 -0.270 0.000 0.995 31 T CA 0.494 62.531 62.100 -0.104 0.000 1.091 31 T CB -0.334 68.513 68.868 -0.036 0.000 0.990 31 T HN 0.567 nan 8.240 nan 0.000 0.464 32 R N 1.437 121.691 120.500 -0.410 0.000 2.096 32 R HA -0.160 4.183 4.340 0.005 0.000 0.240 32 R C 2.356 178.559 176.300 -0.161 0.000 1.139 32 R CA 1.769 57.565 56.100 -0.506 0.000 0.952 32 R CB -0.149 29.940 30.300 -0.351 0.000 0.854 32 R HN 0.476 nan 8.270 nan 0.000 0.436 33 Q N -0.428 119.323 119.800 -0.083 0.000 2.050 33 Q HA -0.177 4.166 4.340 0.005 0.000 0.202 33 Q C 2.317 178.292 176.000 -0.043 0.000 0.980 33 Q CA 1.546 57.331 55.803 -0.028 0.000 0.840 33 Q CB -0.192 28.536 28.738 -0.017 0.000 0.898 33 Q HN 0.320 nan 8.270 nan 0.000 0.424 34 R N 0.385 120.847 120.500 -0.062 0.000 2.091 34 R HA -0.126 4.217 4.340 0.005 0.000 0.238 34 R C 2.275 178.530 176.300 -0.076 0.000 1.136 34 R CA 1.294 57.357 56.100 -0.062 0.000 0.959 34 R CB -0.320 29.946 30.300 -0.058 0.000 0.856 34 R HN 0.293 nan 8.270 nan 0.000 0.437 35 I N -0.000 120.514 120.570 -0.094 0.000 2.226 35 I HA -0.273 3.900 4.170 0.005 0.000 0.245 35 I C 2.237 178.294 176.117 -0.101 0.000 1.100 35 I CA 1.097 62.340 61.300 -0.094 0.000 1.374 35 I CB -0.157 37.811 38.000 -0.053 0.000 1.057 35 I HN -0.003 nan 8.210 nan 0.000 0.413 36 V N 0.801 120.686 119.914 -0.047 0.000 2.307 36 V HA -0.263 3.860 4.120 0.005 0.000 0.245 36 V C 2.708 178.766 176.094 -0.060 0.000 1.045 36 V CA 1.928 64.210 62.300 -0.031 0.000 1.024 36 V CB -0.949 30.915 31.823 0.068 0.000 0.651 36 V HN 0.484 nan 8.190 nan 0.000 0.449 37 A N 0.075 122.866 122.820 -0.049 0.000 1.917 37 A HA -0.202 4.121 4.320 0.005 0.000 0.219 37 A C 2.380 179.920 177.584 -0.075 0.000 1.182 37 A CA 2.421 54.428 52.037 -0.050 0.000 0.633 37 A CB -0.825 18.151 19.000 -0.039 0.000 0.819 37 A HN 0.596 nan 8.150 nan 0.000 0.448 38 A N -0.564 122.197 122.820 -0.098 0.000 1.968 38 A HA 0.273 4.596 4.320 0.005 0.000 0.217 38 A C 2.447 179.908 177.584 -0.206 0.000 1.169 38 A CA 1.757 53.718 52.037 -0.126 0.000 0.638 38 A CB -0.836 18.092 19.000 -0.120 0.000 0.812 38 A HN 1.032 nan 8.150 nan 0.000 0.446 39 A N -0.215 122.446 122.820 -0.265 0.000 1.930 39 A HA -0.111 4.212 4.320 0.005 0.000 0.217 39 A C 2.101 179.447 177.584 -0.397 0.000 1.175 39 A CA 1.617 53.356 52.037 -0.496 0.000 0.627 39 A CB -0.385 18.331 19.000 -0.473 0.000 0.815 39 A HN 0.461 nan 8.150 nan 0.000 0.443 40 K N -0.605 119.716 120.400 -0.132 0.000 2.044 40 K HA -0.207 4.116 4.320 0.005 0.000 0.210 40 K C 2.098 178.699 176.600 0.002 0.000 1.049 40 K CA 1.757 58.042 56.287 -0.005 0.000 0.927 40 K CB -0.149 32.346 32.500 -0.009 0.000 0.713 40 K HN 0.650 nan 8.250 nan 0.000 0.443 41 E N 0.415 120.584 120.200 -0.052 0.000 2.107 41 E HA -0.188 4.165 4.350 0.005 0.000 0.191 41 E C 1.861 178.434 176.600 -0.045 0.000 0.982 41 E CA 0.913 57.297 56.400 -0.027 0.000 0.809 41 E CB 0.219 29.896 29.700 -0.037 0.000 0.756 41 E HN 0.191 nan 8.360 nan 0.000 0.459 42 E N -0.283 119.841 120.200 -0.126 0.000 2.107 42 E HA -0.139 4.214 4.350 0.005 0.000 0.191 42 E C 1.591 178.138 176.600 -0.088 0.000 0.982 42 E CA 0.965 57.291 56.400 -0.123 0.000 0.809 42 E CB -0.179 29.366 29.700 -0.258 0.000 0.756 42 E HN 0.159 nan 8.360 nan 0.000 0.459 43 F N 0.559 120.482 119.950 -0.044 0.000 2.146 43 F HA 0.103 4.633 4.527 0.005 0.000 0.298 43 F C 2.325 178.035 175.800 -0.150 0.000 1.096 43 F CA 0.901 58.843 58.000 -0.097 0.000 1.275 43 F CB -1.231 37.818 39.000 0.081 0.000 1.008 43 F HN 0.143 nan 8.300 nan 0.000 0.480 44 A N -0.058 122.889 122.820 0.211 0.000 1.908 44 A HA -0.205 4.119 4.320 0.005 0.000 0.218 44 A C 2.393 180.157 177.584 0.299 0.000 1.181 44 A CA 1.716 53.932 52.037 0.297 0.000 0.627 44 A CB -0.704 18.435 19.000 0.232 0.000 0.818 44 A HN 0.280 nan 8.150 nan 0.000 0.445 45 R N -1.811 118.703 120.500 0.023 0.000 2.061 45 R HA -0.114 4.229 4.340 0.005 0.000 0.230 45 R C 1.612 177.751 176.300 -0.268 0.000 1.140 45 R CA 2.026 58.005 56.100 -0.203 0.000 0.940 45 R CB -0.234 29.706 30.300 -0.599 0.000 0.839 45 R HN 0.767 nan 8.270 nan 0.000 0.429 46 H N -1.781 117.142 119.070 -0.245 0.000 2.986 46 H HA 0.311 4.871 4.556 0.005 0.000 0.267 46 H C 0.634 175.220 175.328 -1.237 0.000 1.072 46 H CA 0.036 55.822 56.048 -0.436 0.000 1.202 46 H CB 1.359 30.986 29.762 -0.224 0.000 1.535 46 H HN 0.480 nan 8.280 nan 0.000 0.522 47 G N 0.831 108.578 108.800 -1.755 0.000 2.698 47 G HA2 -0.305 3.658 3.960 0.005 0.000 0.233 47 G HA3 -0.305 3.658 3.960 0.005 0.000 0.233 47 G C 0.737 175.303 174.900 -0.557 0.000 1.352 47 G CA 0.063 44.111 45.100 -1.754 0.000 0.879 47 G HN 0.201 nan 8.290 nan 0.000 0.567 48 I N 0.579 120.865 120.570 -0.473 0.000 2.185 48 I HA 0.069 4.242 4.170 0.005 0.000 0.235 48 I C 3.316 179.357 176.117 -0.127 0.000 1.069 48 I CA 1.966 63.084 61.300 -0.302 0.000 1.354 48 I CB -0.934 36.773 38.000 -0.488 0.000 1.093 48 I HN 0.796 nan 8.210 nan 0.000 0.411 49 A N 1.067 123.806 122.820 -0.134 0.000 1.917 49 A HA -0.196 4.127 4.320 0.005 0.000 0.219 49 A C 2.349 179.892 177.584 -0.069 0.000 1.182 49 A CA 2.248 54.244 52.037 -0.069 0.000 0.633 49 A CB -1.613 17.363 19.000 -0.040 0.000 0.819 49 A HN 0.541 nan 8.150 nan 0.000 0.448 50 G N -1.075 107.654 108.800 -0.117 0.000 2.572 50 G HA2 0.337 4.300 3.960 0.005 0.000 0.216 50 G HA3 0.337 4.300 3.960 0.005 0.000 0.216 50 G C 0.692 175.519 174.900 -0.122 0.000 1.133 50 G CA 0.722 45.758 45.100 -0.107 0.000 0.791 50 G HN 0.863 nan 8.290 nan 0.000 0.538 51 A N 0.386 123.169 122.820 -0.062 0.000 2.340 51 A HA 0.686 5.009 4.320 0.005 0.000 0.268 51 A C 0.276 177.811 177.584 -0.081 0.000 1.100 51 A CA -0.447 51.559 52.037 -0.051 0.000 0.803 51 A CB 0.504 19.539 19.000 0.058 0.000 1.043 51 A HN 0.255 nan 8.150 nan 0.000 0.488 52 R N 2.320 122.738 120.500 -0.138 0.000 2.343 52 R HA 0.319 4.662 4.340 0.005 0.000 0.320 52 R C 0.587 176.819 176.300 -0.114 0.000 0.956 52 R CA -0.583 55.453 56.100 -0.107 0.000 0.836 52 R CB 1.625 31.851 30.300 -0.123 0.000 1.151 52 R HN 0.551 nan 8.270 nan 0.000 0.450 53 V N 2.642 122.509 119.914 -0.078 0.000 2.332 53 V HA -0.293 3.830 4.120 0.005 0.000 0.248 53 V C 1.327 177.350 176.094 -0.118 0.000 1.055 53 V CA 1.923 64.148 62.300 -0.125 0.000 1.038 53 V CB -0.351 31.400 31.823 -0.120 0.000 0.651 53 V HN 0.697 nan 8.190 nan 0.000 0.450 54 D N 0.173 120.531 120.400 -0.069 0.000 2.321 54 D HA -0.240 4.403 4.640 0.005 0.000 0.194 54 D C 2.380 178.634 176.300 -0.076 0.000 1.013 54 D CA 1.950 55.915 54.000 -0.058 0.000 0.863 54 D CB -0.344 40.431 40.800 -0.043 0.000 1.011 54 D HN 0.349 nan 8.370 nan 0.000 0.457 55 R N -0.175 120.273 120.500 -0.087 0.000 2.091 55 R HA -0.096 4.247 4.340 0.005 0.000 0.238 55 R C 2.639 178.877 176.300 -0.102 0.000 1.136 55 R CA 0.885 56.933 56.100 -0.086 0.000 0.959 55 R CB -0.408 29.836 30.300 -0.092 0.000 0.856 55 R HN 0.306 nan 8.270 nan 0.000 0.437 56 I N 0.277 120.762 120.570 -0.141 0.000 2.179 56 I HA -0.274 3.899 4.170 0.005 0.000 0.242 56 I C 2.593 178.629 176.117 -0.135 0.000 1.088 56 I CA 1.342 62.539 61.300 -0.172 0.000 1.357 56 I CB -0.350 37.500 38.000 -0.251 0.000 1.051 56 I HN 0.210 nan 8.210 nan 0.000 0.409 57 A N 0.671 123.416 122.820 -0.124 0.000 1.898 57 A HA -0.228 4.095 4.320 0.005 0.000 0.216 57 A C 2.397 179.940 177.584 -0.068 0.000 1.181 57 A CA 1.603 53.583 52.037 -0.095 0.000 0.620 57 A CB -0.514 18.430 19.000 -0.094 0.000 0.819 57 A HN 0.284 nan 8.150 nan 0.000 0.442 58 K N -0.393 119.970 120.400 -0.063 0.000 2.063 58 K HA -0.247 4.076 4.320 0.005 0.000 0.208 58 K C 2.016 178.588 176.600 -0.046 0.000 1.048 58 K CA 2.245 58.505 56.287 -0.046 0.000 0.928 58 K CB -0.241 32.234 32.500 -0.041 0.000 0.713 58 K HN 0.410 nan 8.250 nan 0.000 0.442 59 Q N 0.200 119.966 119.800 -0.058 0.000 2.123 59 Q HA 0.107 4.450 4.340 0.005 0.000 0.199 59 Q C 1.646 177.613 176.000 -0.055 0.000 0.966 59 Q CA 1.678 57.448 55.803 -0.054 0.000 0.845 59 Q CB -0.286 28.415 28.738 -0.062 0.000 0.907 59 Q HN 0.402 nan 8.270 nan 0.000 0.439 60 A N -0.328 122.451 122.820 -0.067 0.000 2.239 60 A HA 0.063 4.386 4.320 0.005 0.000 0.209 60 A C 0.494 178.050 177.584 -0.048 0.000 1.171 60 A CA 0.577 52.575 52.037 -0.064 0.000 0.768 60 A CB -0.468 18.483 19.000 -0.081 0.000 0.790 60 A HN 0.431 nan 8.150 nan 0.000 0.478 61 R N -1.472 119.004 120.500 -0.039 0.000 3.336 61 R HA -0.149 4.194 4.340 0.005 0.000 0.260 61 R C 0.091 176.377 176.300 -0.023 0.000 1.032 61 R CA 1.066 57.150 56.100 -0.027 0.000 0.693 61 R CB -2.178 28.108 30.300 -0.022 0.000 1.134 61 R HN 0.580 nan 8.270 nan 0.000 0.433 62 T N -2.228 112.310 114.554 -0.027 0.000 2.618 62 T HA 0.655 5.008 4.350 0.005 0.000 0.293 62 T C -0.927 173.763 174.700 -0.017 0.000 1.093 62 T CA 0.076 62.167 62.100 -0.015 0.000 1.061 62 T CB 1.358 70.219 68.868 -0.011 0.000 1.498 62 T HN 0.318 nan 8.240 nan 0.000 0.494 63 S N 0.034 115.731 115.700 -0.005 0.000 2.621 63 S HA 0.517 4.990 4.470 0.005 0.000 0.302 63 S C 0.989 175.573 174.600 -0.027 0.000 1.093 63 S CA -0.735 57.461 58.200 -0.007 0.000 1.017 63 S CB 1.634 64.843 63.200 0.014 0.000 1.077 63 S HN 0.767 nan 8.310 nan 0.000 0.517 64 K N 0.884 121.265 120.400 -0.032 0.000 2.059 64 K HA -0.200 4.123 4.320 0.005 0.000 0.212 64 K C 2.023 178.621 176.600 -0.004 0.000 1.050 64 K CA 2.014 58.256 56.287 -0.074 0.000 0.927 64 K CB -0.311 32.212 32.500 0.039 0.000 0.714 64 K HN 0.806 nan 8.250 nan 0.000 0.447 65 E N 0.531 120.793 120.200 0.102 0.000 2.085 65 E HA -0.246 4.107 4.350 0.005 0.000 0.194 65 E C 2.162 178.838 176.600 0.127 0.000 0.994 65 E CA 1.236 57.731 56.400 0.158 0.000 0.801 65 E CB 0.103 29.866 29.700 0.105 0.000 0.743 65 E HN 0.112 nan 8.360 nan 0.000 0.453 66 R N -0.145 120.404 120.500 0.082 0.000 2.073 66 R HA -0.130 4.213 4.340 0.005 0.000 0.234 66 R C 2.353 178.761 176.300 0.180 0.000 1.134 66 R CA 1.315 57.485 56.100 0.116 0.000 0.952 66 R CB -0.426 29.938 30.300 0.107 0.000 0.850 66 R HN 0.043 nan 8.270 nan 0.000 0.433 67 V N -0.148 119.809 119.914 0.072 0.000 2.250 67 V HA -0.302 3.821 4.120 0.005 0.000 0.250 67 V C 1.751 177.950 176.094 0.175 0.000 1.060 67 V CA 1.912 64.254 62.300 0.071 0.000 1.030 67 V CB -0.657 31.041 31.823 -0.209 0.000 0.643 67 V HN 0.354 nan 8.190 nan 0.000 0.445 68 Y N 0.287 120.696 120.300 0.182 0.000 2.616 68 Y HA 0.121 4.674 4.550 0.005 0.000 0.296 68 Y C 2.228 178.168 175.900 0.067 0.000 1.154 68 Y CA 0.265 58.447 58.100 0.137 0.000 1.325 68 Y CB -1.072 37.440 38.460 0.087 0.000 1.007 68 Y HN 0.202 nan 8.280 nan 0.000 0.542 69 A N -0.950 121.963 122.820 0.155 0.000 1.874 69 A HA -0.130 4.193 4.320 0.005 0.000 0.214 69 A C 1.721 179.192 177.584 -0.189 0.000 1.189 69 A CA 1.149 53.161 52.037 -0.041 0.000 0.615 69 A CB -0.937 17.982 19.000 -0.135 0.000 0.830 69 A HN 0.424 nan 8.150 nan 0.000 0.443 70 Y N -1.357 118.809 120.300 -0.222 0.000 2.220 70 Y HA 0.084 4.637 4.550 0.005 0.000 0.291 70 Y C 0.205 175.653 175.900 -0.754 0.000 1.129 70 Y CA 0.912 58.634 58.100 -0.630 0.000 1.161 70 Y CB -0.138 37.705 38.460 -1.027 0.000 0.997 70 Y HN 0.222 nan 8.280 nan 0.000 0.522 71 F N -1.088 118.963 119.950 0.167 0.000 2.520 71 F HA 0.415 4.945 4.527 0.005 0.000 0.322 71 F C 1.103 177.018 175.800 0.191 0.000 1.103 71 F CA -1.301 56.777 58.000 0.129 0.000 0.926 71 F CB 1.364 40.430 39.000 0.110 0.000 1.154 71 F HN -0.370 nan 8.300 nan 0.000 0.453 72 R N 1.186 121.868 120.500 0.304 0.000 2.105 72 R HA -0.068 4.275 4.340 0.005 0.000 0.239 72 R C -0.015 176.431 176.300 0.243 0.000 1.135 72 R CA 1.612 57.838 56.100 0.209 0.000 0.967 72 R CB 0.099 30.480 30.300 0.135 0.000 0.861 72 R HN 0.779 nan 8.270 nan 0.000 0.442 73 S N -2.409 113.479 115.700 0.314 0.000 2.588 73 S HA 0.194 4.667 4.470 0.005 0.000 0.269 73 S C -0.032 174.755 174.600 0.310 0.000 1.157 73 S CA -1.033 57.335 58.200 0.279 0.000 0.824 73 S CB 1.630 64.917 63.200 0.146 0.000 1.126 73 S HN 0.139 nan 8.310 nan 0.000 0.464 74 K N 0.475 121.056 120.400 0.302 0.000 2.127 74 K HA -0.208 4.115 4.320 0.005 0.000 0.208 74 K C 1.338 178.067 176.600 0.215 0.000 1.047 74 K CA 2.400 58.840 56.287 0.255 0.000 0.927 74 K CB -0.267 32.359 32.500 0.209 0.000 0.716 74 K HN 0.707 nan 8.250 nan 0.000 0.450 75 E N -0.170 120.114 120.200 0.140 0.000 2.112 75 E HA -0.068 4.285 4.350 0.005 0.000 0.190 75 E C 1.810 178.486 176.600 0.126 0.000 0.979 75 E CA 1.006 57.455 56.400 0.083 0.000 0.814 75 E CB -0.193 29.531 29.700 0.040 0.000 0.762 75 E HN 0.362 nan 8.360 nan 0.000 0.460 76 A N 1.171 124.084 122.820 0.155 0.000 1.908 76 A HA -0.173 4.150 4.320 0.005 0.000 0.218 76 A C 2.148 179.840 177.584 0.180 0.000 1.181 76 A CA 1.362 53.511 52.037 0.187 0.000 0.627 76 A CB -0.655 18.482 19.000 0.228 0.000 0.818 76 A HN 0.266 nan 8.150 nan 0.000 0.445 77 L N -1.527 119.761 121.223 0.109 0.000 1.994 77 L HA -0.147 4.196 4.340 0.005 0.000 0.208 77 L C 2.269 179.171 176.870 0.052 0.000 1.071 77 L CA 2.510 57.249 54.840 -0.168 0.000 0.745 77 L CB -1.186 40.761 42.059 -0.187 0.000 0.892 77 L HN 0.525 nan 8.230 nan 0.000 0.431 78 Y N 0.411 120.691 120.300 -0.034 0.000 2.040 78 Y HA -0.388 4.165 4.550 0.005 0.000 0.275 78 Y C 2.455 178.253 175.900 -0.171 0.000 1.171 78 Y CA 2.670 60.502 58.100 -0.447 0.000 1.123 78 Y CB -0.723 37.203 38.460 -0.889 0.000 0.963 78 Y HN 0.307 nan 8.280 nan 0.000 0.493 79 A N -0.504 122.316 122.820 0.001 0.000 1.903 79 A HA -0.370 3.953 4.320 0.005 0.000 0.219 79 A C 2.048 179.597 177.584 -0.058 0.000 1.191 79 A CA 2.349 54.379 52.037 -0.012 0.000 0.638 79 A CB -1.558 17.502 19.000 0.100 0.000 0.823 79 A HN 0.793 nan 8.150 nan 0.000 0.451 80 H N -0.441 118.600 119.070 -0.049 0.000 2.319 80 H HA -0.114 4.446 4.556 0.006 0.000 0.299 80 H C 1.904 177.184 175.328 -0.081 0.000 1.092 80 H CA 2.235 58.288 56.048 0.007 0.000 1.302 80 H CB -0.289 29.558 29.762 0.143 0.000 1.373 80 H HN 0.142 nan 8.280 nan 0.000 0.497 81 V N 0.701 120.543 119.914 -0.120 0.000 2.295 81 V HA -0.285 3.838 4.120 0.005 0.000 0.246 81 V C 2.740 178.642 176.094 -0.320 0.000 1.049 81 V CA 1.722 63.908 62.300 -0.191 0.000 1.024 81 V CB -1.364 30.419 31.823 -0.067 0.000 0.648 81 V HN 0.696 nan 8.190 nan 0.000 0.447 82 A N -0.223 122.301 122.820 -0.492 0.000 1.851 82 A HA -0.288 4.035 4.320 0.005 0.000 0.216 82 A C 2.125 179.555 177.584 -0.255 0.000 1.195 82 A CA 2.141 53.906 52.037 -0.452 0.000 0.622 82 A CB -0.678 17.990 19.000 -0.553 0.000 0.831 82 A HN 0.608 nan 8.150 nan 0.000 0.444 83 E N -1.031 119.047 120.200 -0.203 0.000 2.055 83 E HA -0.316 4.037 4.350 0.005 0.000 0.209 83 E C 2.295 178.804 176.600 -0.151 0.000 1.036 83 E CA 1.890 58.206 56.400 -0.139 0.000 0.849 83 E CB -0.216 29.409 29.700 -0.125 0.000 0.767 83 E HN 0.456 nan 8.360 nan 0.000 0.461 84 R N 0.687 121.050 120.500 -0.228 0.000 2.119 84 R HA -0.192 4.151 4.340 0.005 0.000 0.246 84 R C 2.202 178.428 176.300 -0.123 0.000 1.146 84 R CA 1.628 57.613 56.100 -0.192 0.000 0.962 84 R CB -0.074 30.076 30.300 -0.251 0.000 0.863 84 R HN 0.161 nan 8.270 nan 0.000 0.442 85 E N -0.782 119.317 120.200 -0.169 0.000 2.028 85 E HA -0.118 4.235 4.350 0.005 0.000 0.191 85 E C 2.018 178.602 176.600 -0.027 0.000 0.988 85 E CA 1.893 58.178 56.400 -0.191 0.000 0.799 85 E CB -0.480 28.920 29.700 -0.499 0.000 0.755 85 E HN 0.384 nan 8.360 nan 0.000 0.447 86 T N 1.172 115.709 114.554 -0.028 0.000 2.665 86 T HA -0.154 4.199 4.350 0.005 0.000 0.268 86 T C 1.979 176.708 174.700 0.048 0.000 1.035 86 T CA 2.267 64.406 62.100 0.066 0.000 1.151 86 T CB -0.634 68.249 68.868 0.024 0.000 0.862 86 T HN 0.253 nan 8.240 nan 0.000 0.438 87 T N 2.187 116.746 114.554 0.009 0.000 2.746 87 T HA 0.009 4.362 4.350 0.005 0.000 0.267 87 T C 2.463 177.178 174.700 0.025 0.000 1.039 87 T CA 1.047 63.152 62.100 0.008 0.000 1.142 87 T CB -0.747 68.114 68.868 -0.012 0.000 0.866 87 T HN 0.445 nan 8.240 nan 0.000 0.444 88 A N 1.573 124.417 122.820 0.039 0.000 1.927 88 A HA -0.091 4.232 4.320 0.005 0.000 0.220 88 A C 2.286 179.931 177.584 0.102 0.000 1.185 88 A CA 1.796 53.879 52.037 0.077 0.000 0.639 88 A CB -0.923 18.140 19.000 0.105 0.000 0.820 88 A HN 0.429 nan 8.150 nan 0.000 0.451 89 L N -0.318 120.955 121.223 0.083 0.000 1.973 89 L HA -0.064 4.279 4.340 0.005 0.000 0.208 89 L C 2.284 179.099 176.870 -0.091 0.000 1.073 89 L CA 1.929 56.693 54.840 -0.127 0.000 0.746 89 L CB -0.525 41.442 42.059 -0.154 0.000 0.891 89 L HN 0.406 nan 8.230 nan 0.000 0.433 90 I N -0.070 120.488 120.570 -0.021 0.000 2.185 90 I HA -0.378 3.795 4.170 0.005 0.000 0.246 90 I C 2.435 178.556 176.117 0.007 0.000 1.088 90 I CA 1.918 63.218 61.300 0.001 0.000 1.347 90 I CB -0.369 37.639 38.000 0.014 0.000 1.041 90 I HN 0.453 nan 8.210 nan 0.000 0.415 91 E N 0.406 120.614 120.200 0.012 0.000 2.107 91 E HA -0.133 4.220 4.350 0.005 0.000 0.191 91 E C 2.192 178.806 176.600 0.025 0.000 0.982 91 E CA 1.057 57.468 56.400 0.018 0.000 0.809 91 E CB -0.184 29.529 29.700 0.021 0.000 0.756 91 E HN 0.522 nan 8.360 nan 0.000 0.459 92 A N 0.568 123.405 122.820 0.029 0.000 2.248 92 A HA -0.048 4.275 4.320 0.005 0.000 0.210 92 A C 1.615 179.219 177.584 0.034 0.000 1.174 92 A CA 0.975 53.038 52.037 0.044 0.000 0.750 92 A CB 0.025 19.090 19.000 0.109 0.000 0.780 92 A HN 0.061 nan 8.150 nan 0.000 0.478 93 T N -0.433 114.141 114.554 0.034 0.000 3.393 93 T HA 0.193 4.546 4.350 0.005 0.000 0.298 93 T C 0.163 174.941 174.700 0.129 0.000 1.004 93 T CA -0.321 61.839 62.100 0.099 0.000 0.956 93 T CB -0.089 68.812 68.868 0.055 0.000 1.182 93 T HN 0.558 nan 8.240 nan 0.000 0.497 94 Q N 2.561 122.398 119.800 0.062 0.000 2.687 94 Q HA -0.019 4.324 4.340 0.005 0.000 0.341 94 Q C -0.233 175.752 176.000 -0.025 0.000 1.074 94 Q CA 0.180 55.991 55.803 0.013 0.000 1.115 94 Q CB -0.073 28.671 28.738 0.009 0.000 0.996 94 Q HN 0.391 nan 8.270 nan 0.000 0.397 95 L N 4.246 125.370 121.223 -0.166 0.000 2.319 95 L HA 0.363 4.707 4.340 0.005 0.000 0.280 95 L C -0.848 175.852 176.870 -0.284 0.000 1.099 95 L CA 0.408 54.980 54.840 -0.446 0.000 0.828 95 L CB 1.087 42.781 42.059 -0.610 0.000 1.150 95 L HN 0.702 nan 8.230 nan 0.000 0.442 96 D N 6.786 127.035 120.400 -0.252 0.000 2.427 96 D HA 0.346 4.989 4.640 0.005 0.000 0.226 96 D C -2.051 174.151 176.300 -0.164 0.000 1.076 96 D CA -1.909 52.007 54.000 -0.141 0.000 0.849 96 D CB 2.054 42.825 40.800 -0.048 0.000 1.052 96 D HN 0.393 nan 8.370 nan 0.000 0.515 97 P HA 0.012 nan 4.420 nan 0.000 0.223 97 P C 0.660 177.902 177.300 -0.098 0.000 1.151 97 P CA 0.541 63.547 63.100 -0.156 0.000 0.787 97 P CB 0.404 32.025 31.700 -0.132 0.000 0.788 98 A N -1.268 121.514 122.820 -0.063 0.000 2.275 98 A HA 0.070 4.393 4.320 0.005 0.000 0.212 98 A C 0.723 178.300 177.584 -0.011 0.000 1.201 98 A CA 0.514 52.533 52.037 -0.029 0.000 0.843 98 A CB -0.350 18.638 19.000 -0.021 0.000 0.873 98 A HN 0.006 nan 8.150 nan 0.000 0.492 99 D N -0.471 119.923 120.400 -0.011 0.000 2.517 99 D HA 0.341 4.984 4.640 0.005 0.000 0.263 99 D C 0.659 176.990 176.300 0.052 0.000 1.233 99 D CA -0.300 53.713 54.000 0.022 0.000 0.849 99 D CB 0.000 40.819 40.800 0.030 0.000 1.261 99 D HN 0.114 nan 8.370 nan 0.000 0.516 100 L N 2.075 123.324 121.223 0.044 0.000 2.072 100 L HA 0.056 4.399 4.340 0.005 0.000 0.205 100 L C -0.513 176.454 176.870 0.162 0.000 1.079 100 L CA 0.872 55.767 54.840 0.091 0.000 0.752 100 L CB -1.053 40.995 42.059 -0.018 0.000 0.906 100 L HN 0.305 nan 8.230 nan 0.000 0.436 101 P HA -0.122 nan 4.420 nan 0.000 0.218 101 P C 1.602 178.948 177.300 0.076 0.000 1.149 101 P CA 1.814 64.969 63.100 0.091 0.000 0.817 101 P CB -0.143 31.594 31.700 0.061 0.000 0.785 102 G N -0.853 107.998 108.800 0.085 0.000 2.408 102 G HA2 -0.290 3.673 3.960 0.005 0.000 0.217 102 G HA3 -0.290 3.673 3.960 0.005 0.000 0.217 102 G C 1.647 176.623 174.900 0.127 0.000 1.150 102 G CA 0.461 45.611 45.100 0.084 0.000 0.776 102 G HN 0.261 nan 8.290 nan 0.000 0.542 103 Y N 1.735 122.043 120.300 0.013 0.000 2.165 103 Y HA -0.102 4.449 4.550 0.002 0.000 0.286 103 Y C 2.929 178.854 175.900 0.041 0.000 1.155 103 Y CA 1.534 59.642 58.100 0.012 0.000 1.164 103 Y CB -0.044 38.406 38.460 -0.016 0.000 0.978 103 Y HN 0.262 nan 8.280 nan 0.000 0.513 104 A N 0.197 122.967 122.820 -0.083 0.000 1.930 104 A HA -0.081 4.242 4.320 0.005 0.000 0.217 104 A C 2.381 179.954 177.584 -0.019 0.000 1.175 104 A CA 1.515 53.471 52.037 -0.134 0.000 0.627 104 A CB -1.646 17.344 19.000 -0.017 0.000 0.815 104 A HN 0.615 nan 8.150 nan 0.000 0.443 105 G N -0.015 108.801 108.800 0.027 0.000 2.418 105 G HA2 -0.168 3.795 3.960 0.005 0.000 0.217 105 G HA3 -0.168 3.795 3.960 0.005 0.000 0.217 105 G C 1.437 176.413 174.900 0.128 0.000 1.158 105 G CA 1.175 46.325 45.100 0.084 0.000 0.771 105 G HN 0.385 nan 8.290 nan 0.000 0.545 106 I N 0.680 121.283 120.570 0.055 0.000 2.118 106 I HA -0.176 3.997 4.170 0.005 0.000 0.241 106 I C 2.774 178.898 176.117 0.012 0.000 1.070 106 I CA 1.106 62.431 61.300 0.042 0.000 1.327 106 I CB -0.212 37.825 38.000 0.063 0.000 1.034 106 I HN 0.118 nan 8.210 nan 0.000 0.405 107 L N -1.253 119.921 121.223 -0.081 0.000 2.083 107 L HA -0.234 4.109 4.340 0.005 0.000 0.209 107 L C 2.433 179.389 176.870 0.142 0.000 1.083 107 L CA 1.243 56.053 54.840 -0.050 0.000 0.752 107 L CB -0.754 41.236 42.059 -0.114 0.000 0.899 107 L HN 0.221 nan 8.230 nan 0.000 0.433 108 F N 1.335 121.311 119.950 0.042 0.000 2.102 108 F HA -0.258 4.272 4.527 0.006 0.000 0.298 108 F C 2.210 178.068 175.800 0.097 0.000 1.105 108 F CA 1.824 59.886 58.000 0.103 0.000 1.239 108 F CB -0.238 38.806 39.000 0.073 0.000 0.991 108 F HN 0.101 nan 8.300 nan 0.000 0.474 109 D N -0.818 119.671 120.400 0.150 0.000 2.104 109 D HA -0.261 4.382 4.640 0.005 0.000 0.194 109 D C 2.068 178.314 176.300 -0.090 0.000 0.994 109 D CA 2.003 56.021 54.000 0.030 0.000 0.830 109 D CB -0.823 40.033 40.800 0.093 0.000 0.959 109 D HN 0.522 nan 8.370 nan 0.000 0.452 110 H N -0.733 118.217 119.070 -0.201 0.000 2.319 110 H HA -0.115 4.444 4.556 0.004 0.000 0.299 110 H C 1.872 176.954 175.328 -0.410 0.000 1.092 110 H CA 1.692 57.531 56.048 -0.348 0.000 1.302 110 H CB -0.303 29.136 29.762 -0.538 0.000 1.373 110 H HN 0.103 nan 8.280 nan 0.000 0.497 111 F N -0.386 119.558 119.950 -0.010 0.000 2.512 111 F HA 0.123 4.652 4.527 0.004 0.000 0.296 111 F C 2.600 178.268 175.800 -0.219 0.000 1.110 111 F CA 0.320 58.270 58.000 -0.083 0.000 1.446 111 F CB -0.099 38.848 39.000 -0.088 0.000 1.092 111 F HN 0.307 nan 8.300 nan 0.000 0.554 112 A N 0.492 123.177 122.820 -0.225 0.000 1.877 112 A HA -0.126 4.197 4.320 0.005 0.000 0.216 112 A C 2.425 179.915 177.584 -0.156 0.000 1.186 112 A CA 1.809 53.665 52.037 -0.303 0.000 0.620 112 A CB -1.181 17.529 19.000 -0.483 0.000 0.822 112 A HN 0.300 nan 8.150 nan 0.000 0.443 113 A N -0.156 122.566 122.820 -0.164 0.000 1.858 113 A HA -0.080 4.243 4.320 0.005 0.000 0.216 113 A C 1.532 179.049 177.584 -0.112 0.000 1.190 113 A CA 1.102 53.052 52.037 -0.145 0.000 0.617 113 A CB -0.215 18.666 19.000 -0.197 0.000 0.827 113 A HN 0.449 nan 8.150 nan 0.000 0.443 114 R N -0.477 119.948 120.500 -0.125 0.000 2.790 114 R HA 0.256 4.599 4.340 0.005 0.000 0.274 114 R C -2.483 173.918 176.300 0.168 0.000 1.334 114 R CA -1.681 54.412 56.100 -0.013 0.000 1.543 114 R CB 0.274 30.525 30.300 -0.081 0.000 1.154 114 R HN 0.273 nan 8.270 nan 0.000 0.601 115 P HA -0.190 nan 4.420 nan 0.000 0.218 115 P C 0.763 178.225 177.300 0.270 0.000 1.148 115 P CA 1.364 64.567 63.100 0.172 0.000 0.822 115 P CB 0.207 31.961 31.700 0.090 0.000 0.784 116 D N -2.154 118.389 120.400 0.237 0.000 2.355 116 D HA -0.144 4.499 4.640 0.005 0.000 0.218 116 D C 1.699 178.200 176.300 0.334 0.000 1.004 116 D CA 0.600 54.754 54.000 0.256 0.000 0.880 116 D CB -1.389 39.515 40.800 0.173 0.000 0.911 116 D HN 0.340 nan 8.370 nan 0.000 0.528 117 H N -1.218 118.019 119.070 0.278 0.000 2.357 117 H HA -0.180 4.379 4.556 0.006 0.000 0.301 117 H C 1.862 177.414 175.328 0.373 0.000 1.082 117 H CA 1.157 57.400 56.048 0.326 0.000 1.342 117 H CB -0.097 29.901 29.762 0.393 0.000 1.389 117 H HN 0.105 nan 8.280 nan 0.000 0.511 118 Y N 1.538 122.135 120.300 0.494 0.000 2.145 118 Y HA -0.208 4.345 4.550 0.005 0.000 0.286 118 Y C 2.576 178.561 175.900 0.141 0.000 1.145 118 Y CA 1.714 59.913 58.100 0.164 0.000 1.148 118 Y CB -0.169 38.234 38.460 -0.095 0.000 0.981 118 Y HN 0.092 nan 8.280 nan 0.000 0.507 119 R N 0.079 120.708 120.500 0.215 0.000 2.083 119 R HA -0.222 4.121 4.340 0.005 0.000 0.237 119 R C 2.409 178.878 176.300 0.281 0.000 1.137 119 R CA 1.928 58.115 56.100 0.144 0.000 0.951 119 R CB -0.979 29.505 30.300 0.308 0.000 0.851 119 R HN 0.476 nan 8.270 nan 0.000 0.434 120 L N 1.667 123.113 121.223 0.372 0.000 2.046 120 L HA -0.123 4.220 4.340 0.005 0.000 0.208 120 L C 2.393 179.472 176.870 0.349 0.000 1.077 120 L CA 1.368 56.467 54.840 0.430 0.000 0.747 120 L CB -0.216 42.017 42.059 0.290 0.000 0.896 120 L HN 0.207 nan 8.230 nan 0.000 0.432 121 I N -3.756 116.940 120.570 0.209 0.000 2.439 121 I HA -0.147 4.026 4.170 0.005 0.000 0.251 121 I C 2.125 178.264 176.117 0.036 0.000 1.139 121 I CA 1.352 62.743 61.300 0.152 0.000 1.438 121 I CB -1.134 36.961 38.000 0.158 0.000 1.085 121 I HN 0.099 nan 8.210 nan 0.000 0.427 122 T N 0.803 115.264 114.554 -0.156 0.000 2.746 122 T HA -0.172 4.181 4.350 0.005 0.000 0.267 122 T C 1.406 176.025 174.700 -0.135 0.000 1.039 122 T CA 2.083 64.017 62.100 -0.277 0.000 1.142 122 T CB -0.554 67.989 68.868 -0.543 0.000 0.866 122 T HN 0.549 nan 8.240 nan 0.000 0.444 123 W N 1.324 122.576 121.300 -0.079 0.000 2.321 123 W HA -0.061 4.602 4.660 0.005 0.000 0.306 123 W C 2.795 179.231 176.519 -0.138 0.000 1.217 123 W CA 0.830 58.123 57.345 -0.086 0.000 1.257 123 W CB -0.780 28.640 29.460 -0.065 0.000 1.145 123 W HN 0.334 nan 8.180 nan 0.000 0.509 124 G N 0.005 108.901 108.800 0.159 0.000 2.408 124 G HA2 -0.203 3.760 3.960 0.005 0.000 0.217 124 G HA3 -0.203 3.760 3.960 0.005 0.000 0.217 124 G C 1.498 176.414 174.900 0.027 0.000 1.150 124 G CA 0.765 45.887 45.100 0.036 0.000 0.776 124 G HN 0.189 nan 8.290 nan 0.000 0.542 125 R N -0.107 120.406 120.500 0.021 0.000 2.073 125 R HA 0.050 4.393 4.340 0.005 0.000 0.234 125 R C 2.572 178.862 176.300 -0.017 0.000 1.134 125 R CA 1.028 57.124 56.100 -0.007 0.000 0.952 125 R CB -0.609 29.669 30.300 -0.037 0.000 0.850 125 R HN 0.327 nan 8.270 nan 0.000 0.433 126 L N 0.763 121.971 121.223 -0.025 0.000 2.056 126 L HA -0.124 4.219 4.340 0.005 0.000 0.207 126 L C 2.355 179.226 176.870 0.001 0.000 1.078 126 L CA 1.346 56.174 54.840 -0.020 0.000 0.749 126 L CB -0.337 41.697 42.059 -0.041 0.000 0.901 126 L HN 0.209 nan 8.230 nan 0.000 0.433 127 E N -0.131 120.075 120.200 0.010 0.000 2.112 127 E HA -0.111 4.242 4.350 0.005 0.000 0.190 127 E C 2.088 178.662 176.600 -0.043 0.000 0.979 127 E CA 0.965 57.357 56.400 -0.013 0.000 0.814 127 E CB 0.129 29.802 29.700 -0.046 0.000 0.762 127 E HN 0.452 nan 8.360 nan 0.000 0.460 128 L N 0.248 121.443 121.223 -0.046 0.000 2.296 128 L HA 0.263 4.606 4.340 0.005 0.000 0.193 128 L C 1.201 178.065 176.870 -0.011 0.000 1.123 128 L CA 0.304 55.125 54.840 -0.032 0.000 0.805 128 L CB -0.679 41.364 42.059 -0.027 0.000 1.004 128 L HN -0.028 nan 8.230 nan 0.000 0.478 139 L N 0.899 122.135 121.223 0.022 0.000 2.044 139 L HA -0.002 4.341 4.340 0.005 0.000 0.205 139 L C 2.083 178.967 176.870 0.024 0.000 1.075 139 L CA 2.053 56.908 54.840 0.026 0.000 0.747 139 L CB -0.833 41.247 42.059 0.035 0.000 0.903 139 L HN 0.054 nan 8.230 nan 0.000 0.435 140 Q N 0.225 120.038 119.800 0.022 0.000 2.207 140 Q HA -0.325 4.018 4.340 0.005 0.000 0.215 140 Q C 2.199 178.207 176.000 0.014 0.000 1.006 140 Q CA 2.162 57.977 55.803 0.018 0.000 0.903 140 Q CB -1.005 27.743 28.738 0.018 0.000 0.947 140 Q HN 0.704 nan 8.270 nan 0.000 0.414 141 A N 0.777 123.604 122.820 0.013 0.000 1.841 141 A HA -0.222 4.101 4.320 0.005 0.000 0.216 141 A C 2.384 179.971 177.584 0.005 0.000 1.199 141 A CA 3.013 55.055 52.037 0.008 0.000 0.621 141 A CB -1.321 17.684 19.000 0.008 0.000 0.835 141 A HN 0.595 nan 8.150 nan 0.000 0.445 142 T N -1.177 113.381 114.554 0.007 0.000 2.759 142 T HA -0.149 4.204 4.350 0.005 0.000 0.269 142 T C 1.793 176.493 174.700 -0.001 0.000 1.042 142 T CA 1.687 63.789 62.100 0.003 0.000 1.140 142 T CB -0.705 68.167 68.868 0.008 0.000 0.864 142 T HN 0.322 nan 8.240 nan 0.000 0.455 143 I N 2.117 122.692 120.570 0.008 0.000 2.099 143 I HA -0.133 4.040 4.170 0.005 0.000 0.239 143 I C 3.258 179.373 176.117 -0.003 0.000 1.066 143 I CA 1.464 62.768 61.300 0.007 0.000 1.324 143 I CB -0.786 37.224 38.000 0.017 0.000 1.037 143 I HN 0.381 nan 8.210 nan 0.000 0.401 144 A N 0.817 123.637 122.820 0.000 0.000 1.948 144 A HA -0.210 4.113 4.320 0.005 0.000 0.220 144 A C 2.402 179.979 177.584 -0.012 0.000 1.177 144 A CA 2.201 54.236 52.037 -0.003 0.000 0.636 144 A CB -1.560 17.440 19.000 0.001 0.000 0.815 144 A HN 0.532 nan 8.150 nan 0.000 0.449 145 G N -0.568 108.223 108.800 -0.015 0.000 2.404 145 G HA2 -0.201 3.762 3.960 0.005 0.000 0.215 145 G HA3 -0.201 3.762 3.960 0.005 0.000 0.215 145 G C 1.669 176.545 174.900 -0.041 0.000 1.174 145 G CA 0.994 46.080 45.100 -0.024 0.000 0.780 145 G HN 0.582 nan 8.290 nan 0.000 0.537 146 K N -0.050 120.320 120.400 -0.049 0.000 2.148 146 K HA 0.105 4.428 4.320 0.005 0.000 0.204 146 K C 2.469 179.023 176.600 -0.078 0.000 1.050 146 K CA 0.544 56.782 56.287 -0.081 0.000 0.942 146 K CB -0.237 32.208 32.500 -0.090 0.000 0.724 146 K HN 0.262 nan 8.250 nan 0.000 0.446 147 L N 0.720 121.914 121.223 -0.048 0.000 2.093 147 L HA -0.197 4.146 4.340 0.005 0.000 0.208 147 L C 1.706 178.554 176.870 -0.036 0.000 1.085 147 L CA 1.190 56.007 54.840 -0.039 0.000 0.755 147 L CB -0.349 41.700 42.059 -0.017 0.000 0.904 147 L HN 0.125 nan 8.230 nan 0.000 0.435 148 D N -0.077 120.304 120.400 -0.033 0.000 2.117 148 D HA -0.179 4.464 4.640 0.005 0.000 0.198 148 D C 2.204 178.480 176.300 -0.040 0.000 0.982 148 D CA 1.011 54.994 54.000 -0.029 0.000 0.828 148 D CB 0.118 40.905 40.800 -0.022 0.000 0.967 148 D HN 0.061 nan 8.370 nan 0.000 0.464 149 K N -0.248 120.118 120.400 -0.058 0.000 2.057 149 K HA -0.077 4.246 4.320 0.005 0.000 0.207 149 K C 1.913 178.463 176.600 -0.082 0.000 1.049 149 K CA 0.782 57.024 56.287 -0.074 0.000 0.931 149 K CB -0.023 32.416 32.500 -0.102 0.000 0.714 149 K HN 0.114 nan 8.250 nan 0.000 0.440 150 L N -0.222 120.945 121.223 -0.092 0.000 2.056 150 L HA -0.114 4.229 4.340 0.005 0.000 0.207 150 L C 2.410 179.251 176.870 -0.049 0.000 1.078 150 L CA 1.121 55.905 54.840 -0.094 0.000 0.749 150 L CB -0.308 41.679 42.059 -0.120 0.000 0.901 150 L HN 0.064 nan 8.230 nan 0.000 0.433 151 R N 0.115 120.597 120.500 -0.031 0.000 2.103 151 R HA -0.195 4.148 4.340 0.005 0.000 0.242 151 R C 1.935 178.230 176.300 -0.009 0.000 1.142 151 R CA 1.823 57.917 56.100 -0.009 0.000 0.960 151 R CB -0.323 29.973 30.300 -0.006 0.000 0.858 151 R HN 0.371 nan 8.270 nan 0.000 0.439 152 D N -0.096 120.291 120.400 -0.021 0.000 2.097 152 D HA -0.096 4.547 4.640 0.005 0.000 0.197 152 D C 1.807 178.096 176.300 -0.018 0.000 0.984 152 D CA 1.463 55.452 54.000 -0.019 0.000 0.826 152 D CB -0.399 40.386 40.800 -0.026 0.000 0.973 152 D HN 0.253 nan 8.370 nan 0.000 0.460 153 A N 0.979 123.781 122.820 -0.030 0.000 1.917 153 A HA -0.295 4.028 4.320 0.005 0.000 0.219 153 A C 2.126 179.709 177.584 -0.001 0.000 1.182 153 A CA 1.830 53.851 52.037 -0.026 0.000 0.633 153 A CB -0.716 18.252 19.000 -0.053 0.000 0.819 153 A HN 0.267 nan 8.150 nan 0.000 0.448 154 Q N -1.362 118.444 119.800 0.009 0.000 2.046 154 Q HA -0.171 4.172 4.340 0.005 0.000 0.200 154 Q C 2.418 178.435 176.000 0.028 0.000 0.975 154 Q CA 1.492 57.316 55.803 0.035 0.000 0.836 154 Q CB -0.213 28.555 28.738 0.050 0.000 0.896 154 Q HN 0.720 nan 8.270 nan 0.000 0.428 155 R N 1.294 121.804 120.500 0.016 0.000 2.105 155 R HA -0.145 4.198 4.340 0.005 0.000 0.239 155 R C 2.028 178.334 176.300 0.011 0.000 1.135 155 R CA 1.488 57.596 56.100 0.012 0.000 0.967 155 R CB -0.269 30.035 30.300 0.006 0.000 0.861 155 R HN 0.437 nan 8.270 nan 0.000 0.442 156 I N -2.935 117.640 120.570 0.007 0.000 3.810 156 I HA 0.370 4.543 4.170 0.005 0.000 0.322 156 I C 0.459 176.583 176.117 0.012 0.000 1.288 156 I CA 0.482 61.785 61.300 0.007 0.000 1.143 156 I CB 0.483 38.484 38.000 0.001 0.000 1.012 156 I HN 0.269 nan 8.210 nan 0.000 0.423 157 G N 2.058 110.870 108.800 0.019 0.000 2.171 157 G HA2 -0.239 3.724 3.960 0.005 0.000 0.238 157 G HA3 -0.239 3.724 3.960 0.005 0.000 0.238 157 G C 0.061 174.982 174.900 0.034 0.000 1.039 157 G CA 0.253 45.370 45.100 0.028 0.000 0.759 157 G HN 0.381 nan 8.290 nan 0.000 0.501 158 L N -0.937 120.306 121.223 0.032 0.000 2.731 158 L HA 0.694 5.037 4.340 0.005 0.000 0.240 158 L C 0.367 177.265 176.870 0.047 0.000 1.120 158 L CA 0.328 55.186 54.840 0.029 0.000 0.913 158 L CB 0.896 42.960 42.059 0.007 0.000 1.213 158 L HN 0.580 nan 8.230 nan 0.000 0.515 159 L N -0.962 120.304 121.223 0.071 0.000 2.614 159 L HA 0.407 4.750 4.340 0.005 0.000 0.264 159 L C -0.871 176.116 176.870 0.194 0.000 0.940 159 L CA -0.515 54.397 54.840 0.119 0.000 0.903 159 L CB 1.200 43.278 42.059 0.033 0.000 1.306 159 L HN -0.164 nan 8.230 nan 0.000 0.410 160 D N 6.856 127.437 120.400 0.302 0.000 2.772 160 D HA -0.020 4.623 4.640 0.005 0.000 0.227 160 D C -1.605 174.841 176.300 0.244 0.000 1.114 160 D CA -0.402 53.764 54.000 0.276 0.000 0.832 160 D CB 1.411 42.426 40.800 0.358 0.000 1.154 160 D HN 0.491 nan 8.370 nan 0.000 0.514 161 P HA -0.035 nan 4.420 nan 0.000 0.237 161 P C 0.776 178.115 177.300 0.065 0.000 1.178 161 P CA 0.429 63.584 63.100 0.091 0.000 0.766 161 P CB 0.208 31.938 31.700 0.050 0.000 0.876 162 A N -0.999 121.823 122.820 0.003 0.000 1.968 162 A HA -0.057 4.266 4.320 0.005 0.000 0.217 162 A C 0.815 178.348 177.584 -0.084 0.000 1.169 162 A CA 0.177 52.153 52.037 -0.101 0.000 0.638 162 A CB -1.247 17.613 19.000 -0.233 0.000 0.812 162 A HN 0.156 nan 8.150 nan 0.000 0.446 163 W N 0.825 122.168 121.300 0.073 0.000 2.181 163 W HA 0.273 4.934 4.660 0.002 0.000 0.335 163 W C 0.220 176.773 176.519 0.057 0.000 1.310 163 W CA -0.390 57.011 57.345 0.092 0.000 1.226 163 W CB 0.386 29.940 29.460 0.156 0.000 1.155 163 W HN 0.135 nan 8.180 nan 0.000 0.565 164 D N 3.686 124.291 120.400 0.343 0.000 2.317 164 D HA 0.084 4.727 4.640 0.005 0.000 0.252 164 D C -1.384 175.023 176.300 0.179 0.000 1.174 164 D CA -1.709 52.413 54.000 0.203 0.000 0.866 164 D CB 1.645 42.534 40.800 0.147 0.000 1.127 164 D HN -0.027 nan 8.370 nan 0.000 0.467 165 P HA -0.224 nan 4.420 nan 0.000 0.217 165 P C 1.683 178.994 177.300 0.019 0.000 1.162 165 P CA 0.834 63.950 63.100 0.027 0.000 0.901 165 P CB 0.282 31.989 31.700 0.012 0.000 0.793 166 V N 0.514 120.453 119.914 0.043 0.000 2.278 166 V HA -0.307 3.816 4.120 0.005 0.000 0.251 166 V C 2.035 178.163 176.094 0.056 0.000 1.062 166 V CA 2.369 64.695 62.300 0.043 0.000 1.038 166 V CB -1.234 30.618 31.823 0.049 0.000 0.646 166 V HN 0.184 nan 8.190 nan 0.000 0.447 167 D N -0.349 120.111 120.400 0.100 0.000 2.117 167 D HA -0.105 4.538 4.640 0.005 0.000 0.198 167 D C 2.185 178.532 176.300 0.079 0.000 0.982 167 D CA 1.391 55.469 54.000 0.130 0.000 0.828 167 D CB -0.169 40.776 40.800 0.241 0.000 0.967 167 D HN 0.379 nan 8.370 nan 0.000 0.464 168 V N 1.487 121.404 119.914 0.005 0.000 2.261 168 V HA -0.231 3.892 4.120 0.005 0.000 0.246 168 V C 2.554 178.557 176.094 -0.151 0.000 1.047 168 V CA 1.167 63.340 62.300 -0.211 0.000 1.015 168 V CB -0.547 30.995 31.823 -0.467 0.000 0.642 168 V HN 0.103 nan 8.190 nan 0.000 0.446 169 L N 0.736 121.907 121.223 -0.086 0.000 1.970 169 L HA -0.118 4.225 4.340 0.005 0.000 0.212 169 L C 2.521 179.411 176.870 0.033 0.000 1.071 169 L CA 2.478 57.306 54.840 -0.020 0.000 0.751 169 L CB -1.041 41.011 42.059 -0.012 0.000 0.889 169 L HN 0.227 nan 8.230 nan 0.000 0.432 170 A N -0.355 122.484 122.820 0.033 0.000 1.859 170 A HA -0.257 4.066 4.320 0.005 0.000 0.217 170 A C 2.268 179.879 177.584 0.044 0.000 1.198 170 A CA 2.428 54.490 52.037 0.042 0.000 0.629 170 A CB -1.213 17.812 19.000 0.042 0.000 0.830 170 A HN 0.525 nan 8.150 nan 0.000 0.446 171 L N -0.682 120.573 121.223 0.053 0.000 1.971 171 L HA -0.258 4.085 4.340 0.005 0.000 0.215 171 L C 2.602 179.510 176.870 0.063 0.000 1.072 171 L CA 1.906 56.783 54.840 0.062 0.000 0.758 171 L CB -0.628 41.487 42.059 0.093 0.000 0.889 171 L HN 0.421 nan 8.230 nan 0.000 0.433 172 I N -0.499 120.121 120.570 0.082 0.000 2.179 172 I HA -0.311 3.862 4.170 0.005 0.000 0.242 172 I C 2.363 178.497 176.117 0.029 0.000 1.088 172 I CA 1.272 62.623 61.300 0.085 0.000 1.357 172 I CB -0.578 37.492 38.000 0.115 0.000 1.051 172 I HN 0.374 nan 8.210 nan 0.000 0.409 173 N N 0.456 119.180 118.700 0.041 0.000 2.094 173 N HA -0.237 4.506 4.740 0.005 0.000 0.191 173 N C 1.919 177.433 175.510 0.008 0.000 1.023 173 N CA 1.411 54.474 53.050 0.022 0.000 0.857 173 N CB -0.178 38.341 38.487 0.053 0.000 1.013 173 N HN 0.428 nan 8.380 nan 0.000 0.426 174 Q N 1.151 120.956 119.800 0.008 0.000 1.967 174 Q HA -0.076 4.267 4.340 0.005 0.000 0.202 174 Q C 2.394 178.374 176.000 -0.034 0.000 0.985 174 Q CA 1.046 56.840 55.803 -0.014 0.000 0.839 174 Q CB -0.617 28.114 28.738 -0.011 0.000 0.906 174 Q HN 0.458 nan 8.270 nan 0.000 0.423 175 I N 1.082 121.639 120.570 -0.022 0.000 2.236 175 I HA -0.265 3.908 4.170 0.005 0.000 0.249 175 I C 1.527 177.638 176.117 -0.010 0.000 1.102 175 I CA 0.731 62.011 61.300 -0.033 0.000 1.365 175 I CB -0.791 37.205 38.000 -0.006 0.000 1.051 175 I HN 0.001 nan 8.210 nan 0.000 0.420 179 W N 1.838 123.103 121.300 -0.058 0.000 2.630 179 W HA 0.547 5.209 4.660 0.003 0.000 0.271 179 W C 2.558 178.962 176.519 -0.191 0.000 1.244 179 W CA 0.540 57.845 57.345 -0.068 0.000 1.353 179 W CB -0.035 29.447 29.460 0.037 0.000 1.080 179 W HN 0.390 nan 8.180 nan 0.000 0.594 180 A N 0.682 123.384 122.820 -0.195 0.000 1.865 180 A HA -0.105 4.218 4.320 0.005 0.000 0.217 180 A C 2.217 179.486 177.584 -0.525 0.000 1.191 180 A CA 2.057 53.728 52.037 -0.610 0.000 0.623 180 A CB -1.501 16.667 19.000 -1.387 0.000 0.826 180 A HN 0.289 nan 8.150 nan 0.000 0.444 181 G N -2.018 106.526 108.800 -0.427 0.000 2.598 181 G HA2 0.100 4.063 3.960 0.005 0.000 0.215 181 G HA3 0.100 4.063 3.960 0.005 0.000 0.215 181 G C 0.705 175.526 174.900 -0.132 0.000 1.131 181 G CA 0.384 45.378 45.100 -0.177 0.000 0.785 181 G HN 0.447 nan 8.290 nan 0.000 0.539 182 Q N 0.141 119.841 119.800 -0.166 0.000 2.851 182 Q HA 0.171 4.514 4.340 0.005 0.000 0.331 182 Q C -1.985 174.000 176.000 -0.025 0.000 0.979 182 Q CA -1.570 54.152 55.803 -0.135 0.000 0.955 182 Q CB 2.078 30.652 28.738 -0.273 0.000 1.298 182 Q HN 0.298 nan 8.270 nan 0.000 0.432 183 P HA -0.116 nan 4.420 nan 0.000 0.219 183 P C 0.646 177.982 177.300 0.061 0.000 1.150 183 P CA 0.986 64.117 63.100 0.051 0.000 0.814 183 P CB 0.711 32.427 31.700 0.027 0.000 0.787 184 E N 0.376 120.595 120.200 0.031 0.000 2.017 184 E HA -0.136 4.217 4.350 0.005 0.000 0.193 184 E C 2.182 178.816 176.600 0.056 0.000 0.997 184 E CA 1.229 57.648 56.400 0.031 0.000 0.804 184 E CB -0.981 28.725 29.700 0.009 0.000 0.757 184 E HN 0.223 nan 8.360 nan 0.000 0.448 185 I N 0.960 121.563 120.570 0.055 0.000 2.208 185 I HA -0.307 3.866 4.170 0.005 0.000 0.245 185 I C 2.407 178.670 176.117 0.244 0.000 1.097 185 I CA 1.059 62.421 61.300 0.104 0.000 1.363 185 I CB -0.440 37.580 38.000 0.034 0.000 1.051 185 I HN 0.107 nan 8.210 nan 0.000 0.413 186 A N 0.936 123.950 122.820 0.324 0.000 1.917 186 A HA -0.255 4.068 4.320 0.005 0.000 0.219 186 A C 2.568 180.253 177.584 0.168 0.000 1.182 186 A CA 2.198 54.479 52.037 0.407 0.000 0.633 186 A CB -0.932 18.299 19.000 0.385 0.000 0.819 186 A HN 0.462 nan 8.150 nan 0.000 0.448 187 A N -0.190 122.698 122.820 0.114 0.000 1.865 187 A HA 0.119 4.442 4.320 0.005 0.000 0.217 187 A C 2.544 180.161 177.584 0.054 0.000 1.191 187 A CA 2.342 54.417 52.037 0.062 0.000 0.623 187 A CB -1.160 17.868 19.000 0.046 0.000 0.826 187 A HN 1.195 nan 8.150 nan 0.000 0.444 188 A N -0.250 122.611 122.820 0.069 0.000 1.972 188 A HA 0.160 4.483 4.320 0.005 0.000 0.219 188 A C 2.430 180.048 177.584 0.057 0.000 1.169 188 A CA 1.956 54.027 52.037 0.057 0.000 0.635 188 A CB -0.972 18.064 19.000 0.060 0.000 0.810 188 A HN 1.183 nan 8.150 nan 0.000 0.446 189 A N -0.023 122.848 122.820 0.085 0.000 2.032 189 A HA 0.098 4.421 4.320 0.005 0.000 0.221 189 A C 2.381 179.954 177.584 -0.017 0.000 1.165 189 A CA 2.040 54.104 52.037 0.044 0.000 0.645 189 A CB -1.060 17.943 19.000 0.006 0.000 0.807 189 A HN 1.224 nan 8.150 nan 0.000 0.453 190 A N 1.157 123.972 122.820 -0.009 0.000 1.891 190 A HA -0.278 4.045 4.320 0.005 0.000 0.221 190 A C 1.392 178.962 177.584 -0.023 0.000 1.394 190 A CA 2.276 54.301 52.037 -0.021 0.000 0.730 190 A CB -0.709 18.288 19.000 -0.005 0.000 0.845 190 A HN 0.700 nan 8.150 nan 0.000 0.471 191 D N -2.669 117.725 120.400 -0.010 0.000 2.650 191 D HA 0.164 4.807 4.640 0.005 0.000 0.265 191 D C 0.845 177.143 176.300 -0.003 0.000 1.339 191 D CA -0.133 53.861 54.000 -0.010 0.000 0.816 191 D CB -0.056 40.739 40.800 -0.008 0.000 1.091 191 D HN 0.481 nan 8.370 nan 0.000 0.483 192 Q N 0.224 120.026 119.800 0.004 0.000 2.392 192 Q HA 0.277 4.620 4.340 0.005 0.000 0.203 192 Q C 0.219 176.226 176.000 0.011 0.000 0.917 192 Q CA 0.077 55.888 55.803 0.012 0.000 0.939 192 Q CB 1.022 29.776 28.738 0.026 0.000 1.063 192 Q HN 0.391 nan 8.270 nan 0.000 0.516 193 A N 0.184 123.001 122.820 -0.004 0.000 2.309 193 A HA 0.317 4.640 4.320 0.005 0.000 0.298 193 A C 1.344 178.919 177.584 -0.015 0.000 1.165 193 A CA -0.343 51.688 52.037 -0.011 0.000 0.821 193 A CB 0.901 19.875 19.000 -0.044 0.000 1.102 193 A HN 0.027 nan 8.150 nan 0.000 0.500 194 V N 1.391 121.300 119.914 -0.009 0.000 2.287 194 V HA -0.112 4.011 4.120 0.005 0.000 0.248 194 V C 0.894 176.976 176.094 -0.019 0.000 1.053 194 V CA 2.351 64.644 62.300 -0.011 0.000 1.027 194 V CB -0.457 31.362 31.823 -0.006 0.000 0.646 194 V HN 0.897 nan 8.190 nan 0.000 0.447 195 D N -0.671 119.712 120.400 -0.027 0.000 2.446 195 D HA 0.259 4.902 4.640 0.005 0.000 0.251 195 D C -1.940 174.327 176.300 -0.056 0.000 1.137 195 D CA -2.208 51.770 54.000 -0.036 0.000 0.890 195 D CB 1.925 42.706 40.800 -0.032 0.000 1.071 195 D HN 0.077 nan 8.370 nan 0.000 0.528 196 P HA -0.073 nan 4.420 nan 0.000 0.220 196 P C 0.401 177.643 177.300 -0.097 0.000 1.148 196 P CA 0.409 63.461 63.100 -0.081 0.000 0.803 196 P CB 0.063 31.727 31.700 -0.060 0.000 0.782 197 S N -0.034 115.623 115.700 -0.071 0.000 3.074 197 S HA -0.082 4.391 4.470 0.005 0.000 0.359 197 S C 1.524 176.073 174.600 -0.085 0.000 1.207 197 S CA -0.258 57.904 58.200 -0.064 0.000 1.061 197 S CB -0.279 62.894 63.200 -0.044 0.000 0.769 197 S HN -0.125 nan 8.310 nan 0.000 0.512 198 V N 4.790 124.660 119.914 -0.073 0.000 2.363 198 V HA -0.203 3.920 4.120 0.005 0.000 0.254 198 V C 2.806 178.897 176.094 -0.006 0.000 1.074 198 V CA 2.608 64.881 62.300 -0.045 0.000 1.069 198 V CB -1.419 30.413 31.823 0.015 0.000 0.659 198 V HN 1.043 nan 8.190 nan 0.000 0.455 199 T N -1.059 113.490 114.554 -0.010 0.000 3.055 199 T HA 0.029 4.382 4.350 0.005 0.000 0.265 199 T C 1.801 176.451 174.700 -0.085 0.000 1.111 199 T CA 1.172 63.256 62.100 -0.027 0.000 1.118 199 T CB -0.152 68.713 68.868 -0.005 0.000 0.909 199 T HN 0.554 nan 8.240 nan 0.000 0.501 200 A N 2.262 125.032 122.820 -0.083 0.000 1.902 200 A HA -0.072 4.251 4.320 0.005 0.000 0.217 200 A C 2.465 179.980 177.584 -0.115 0.000 1.181 200 A CA 1.087 53.073 52.037 -0.086 0.000 0.623 200 A CB -0.435 18.522 19.000 -0.072 0.000 0.818 200 A HN 0.416 nan 8.150 nan 0.000 0.443 201 R N -0.419 119.976 120.500 -0.175 0.000 2.091 201 R HA -0.128 4.215 4.340 0.005 0.000 0.238 201 R C 2.271 178.392 176.300 -0.298 0.000 1.136 201 R CA 1.597 57.583 56.100 -0.190 0.000 0.959 201 R CB -0.795 29.252 30.300 -0.422 0.000 0.856 201 R HN 0.666 nan 8.270 nan 0.000 0.437 202 R N 0.591 120.778 120.500 -0.522 0.000 2.066 202 R HA -0.051 4.292 4.340 0.005 0.000 0.232 202 R C 2.197 178.290 176.300 -0.345 0.000 1.131 202 R CA 1.428 57.063 56.100 -0.775 0.000 0.955 202 R CB -0.225 29.739 30.300 -0.559 0.000 0.851 202 R HN 0.220 nan 8.270 nan 0.000 0.432 203 A N 0.857 123.563 122.820 -0.190 0.000 1.883 203 A HA -0.174 4.149 4.320 0.005 0.000 0.217 203 A C 2.361 179.908 177.584 -0.060 0.000 1.186 203 A CA 1.913 53.892 52.037 -0.096 0.000 0.624 203 A CB -0.882 18.083 19.000 -0.059 0.000 0.822 203 A HN 0.548 nan 8.150 nan 0.000 0.444 204 A N -0.251 122.541 122.820 -0.048 0.000 1.865 204 A HA -0.065 4.259 4.320 0.005 0.000 0.217 204 A C 2.179 179.764 177.584 0.001 0.000 1.191 204 A CA 1.927 53.966 52.037 0.004 0.000 0.623 204 A CB -0.763 18.265 19.000 0.048 0.000 0.826 204 A HN 1.035 nan 8.150 nan 0.000 0.444 205 L N -0.058 121.142 121.223 -0.039 0.000 2.046 205 L HA -0.089 4.254 4.340 0.005 0.000 0.208 205 L C 2.239 179.095 176.870 -0.025 0.000 1.077 205 L CA 2.151 56.970 54.840 -0.035 0.000 0.747 205 L CB -0.838 41.165 42.059 -0.094 0.000 0.896 205 L HN 0.108 nan 8.230 nan 0.000 0.432 206 V N -0.182 119.699 119.914 -0.054 0.000 2.427 206 V HA -0.250 3.873 4.120 0.005 0.000 0.248 206 V C 2.502 178.606 176.094 0.016 0.000 1.051 206 V CA 2.119 64.408 62.300 -0.018 0.000 1.048 206 V CB -0.980 30.821 31.823 -0.036 0.000 0.666 206 V HN 0.595 nan 8.190 nan 0.000 0.456 207 T N 0.348 114.919 114.554 0.029 0.000 2.777 207 T HA -0.119 4.234 4.350 0.005 0.000 0.266 207 T C 2.076 176.890 174.700 0.190 0.000 1.040 207 T CA 1.487 63.636 62.100 0.082 0.000 1.141 207 T CB -0.377 68.555 68.868 0.108 0.000 0.868 207 T HN 0.561 nan 8.240 nan 0.000 0.444 208 A N 0.928 123.830 122.820 0.137 0.000 1.933 208 A HA -0.054 4.269 4.320 0.005 0.000 0.218 208 A C 2.539 180.176 177.584 0.088 0.000 1.175 208 A CA 1.356 53.466 52.037 0.121 0.000 0.628 208 A CB -0.897 18.122 19.000 0.032 0.000 0.814 208 A HN 0.375 nan 8.150 nan 0.000 0.444 209 V N -0.030 119.924 119.914 0.066 0.000 2.488 209 V HA -0.177 3.946 4.120 0.005 0.000 0.246 209 V C 2.529 178.670 176.094 0.078 0.000 1.046 209 V CA 2.124 64.472 62.300 0.080 0.000 1.053 209 V CB -0.608 31.288 31.823 0.122 0.000 0.679 209 V HN 0.739 nan 8.190 nan 0.000 0.458 210 E N 0.419 120.644 120.200 0.041 0.000 2.097 210 E HA -0.196 4.157 4.350 0.005 0.000 0.196 210 E C 1.120 177.661 176.600 -0.098 0.000 1.000 210 E CA 1.329 57.710 56.400 -0.031 0.000 0.804 210 E CB -0.357 29.283 29.700 -0.100 0.000 0.740 210 E HN 0.770 nan 8.360 nan 0.000 0.454 214 P HA 0.246 nan 4.420 nan 0.000 0.276 214 P C 0.051 177.392 177.300 0.070 0.000 1.253 214 P CA -0.164 62.973 63.100 0.061 0.000 0.766 214 P CB 0.621 32.340 31.700 0.032 0.000 0.845 215 R N 4.053 124.581 120.500 0.046 0.000 2.678 215 R HA 0.110 4.453 4.340 0.005 0.000 0.264 215 R C -1.393 174.925 176.300 0.030 0.000 0.995 215 R CA -0.559 55.563 56.100 0.037 0.000 1.098 215 R CB -0.601 29.713 30.300 0.023 0.000 0.949 215 R HN 0.496 nan 8.270 nan 0.000 0.422 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.115 63.100 0.024 0.000 0.800 216 P CB 0.000 31.716 31.700 0.026 0.000 0.726