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 3fdm_1_B DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMSQSN RELVVDFLSY KLSQKGYSWS QXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXMAA VKQALREAGD DATA SEQUENCE EFELRYRRAF SDLTSQLHIT PGTAYQSFEQ VVNELFRDGV NWGRIVAFFS DATA SEQUENCE FGGALCVESV DKEMQVLVSR IAAWMATYLN DHLEPWIQEN GGWDTFVELY DATA SEQUENCE GN 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -4 G C 0.000 174.894 174.900 -0.010 0.000 0.946 -4 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 -3 P HA 0.495 nan 4.420 nan 0.000 0.269 -3 P C -0.269 177.027 177.300 -0.007 0.000 1.215 -3 P CA -0.459 62.637 63.100 -0.006 0.000 0.780 -3 P CB 0.523 32.220 31.700 -0.005 0.000 0.898 -2 L N 0.870 122.089 121.223 -0.007 0.000 2.426 -2 L HA 0.365 4.705 4.340 0.001 0.000 0.271 -2 L C 1.338 178.205 176.870 -0.006 0.000 1.169 -2 L CA 0.078 54.914 54.840 -0.007 0.000 0.836 -2 L CB 0.487 42.541 42.059 -0.007 0.000 1.112 -2 L HN 0.648 nan 8.230 nan 0.000 0.465 -1 G N 1.108 109.905 108.800 -0.006 0.000 2.543 -1 G HA2 0.419 4.379 3.960 0.001 0.000 0.267 -1 G HA3 0.419 4.379 3.960 0.001 0.000 0.267 -1 G C -0.456 174.442 174.900 -0.004 0.000 1.406 -1 G CA -0.256 44.842 45.100 -0.004 0.000 1.048 -1 G HN 0.616 nan 8.290 nan 0.000 0.548 0 S N -0.905 114.793 115.700 -0.003 0.000 2.578 0 S HA 0.330 4.801 4.470 0.001 0.000 0.283 0 S C 1.420 176.017 174.600 -0.005 0.000 1.195 0 S CA -0.617 57.581 58.200 -0.003 0.000 1.050 0 S CB 1.578 64.778 63.200 -0.000 0.000 1.012 0 S HN 0.325 nan 8.310 nan 0.000 0.511 1 M N 1.986 121.583 119.600 -0.006 0.000 2.267 1 M HA -0.072 4.408 4.480 0.001 0.000 0.263 1 M C 2.333 178.628 176.300 -0.008 0.000 1.063 1 M CA 1.383 56.678 55.300 -0.008 0.000 1.090 1 M CB -1.815 30.780 32.600 -0.009 0.000 1.392 1 M HN 0.895 nan 8.290 nan 0.000 0.422 2 S N 0.224 115.921 115.700 -0.005 0.000 2.383 2 S HA -0.164 4.307 4.470 0.001 0.000 0.227 2 S C 1.828 176.427 174.600 -0.001 0.000 1.026 2 S CA 1.197 59.395 58.200 -0.002 0.000 0.981 2 S CB 0.038 63.239 63.200 0.001 0.000 0.818 2 S HN 0.582 nan 8.310 nan 0.000 0.472 3 Q N 0.865 120.665 119.800 -0.000 0.000 2.079 3 Q HA -0.061 4.280 4.340 0.001 0.000 0.200 3 Q C 2.564 178.561 176.000 -0.006 0.000 0.974 3 Q CA 1.833 57.637 55.803 0.001 0.000 0.840 3 Q CB -0.319 28.421 28.738 0.003 0.000 0.898 3 Q HN 0.777 nan 8.270 nan 0.000 0.430 4 S N 0.630 116.324 115.700 -0.010 0.000 2.428 4 S HA -0.066 4.405 4.470 0.001 0.000 0.230 4 S C 1.587 176.174 174.600 -0.022 0.000 1.014 4 S CA 0.808 58.998 58.200 -0.016 0.000 0.957 4 S CB -0.176 63.014 63.200 -0.017 0.000 0.784 4 S HN 0.260 nan 8.310 nan 0.000 0.499 5 N N 2.417 121.106 118.700 -0.019 0.000 2.120 5 N HA -0.015 4.725 4.740 0.001 0.000 0.188 5 N C 1.851 177.344 175.510 -0.027 0.000 1.024 5 N CA 1.324 54.360 53.050 -0.024 0.000 0.852 5 N CB -0.404 38.071 38.487 -0.020 0.000 1.003 5 N HN 0.549 nan 8.380 nan 0.000 0.424 6 R N 1.016 121.505 120.500 -0.018 0.000 2.091 6 R HA -0.095 4.245 4.340 0.001 0.000 0.238 6 R C 2.095 178.366 176.300 -0.049 0.000 1.136 6 R CA 1.217 57.305 56.100 -0.020 0.000 0.959 6 R CB -0.281 30.021 30.300 0.004 0.000 0.856 6 R HN 0.429 nan 8.270 nan 0.000 0.437 7 E N 1.020 121.195 120.200 -0.043 0.000 2.110 7 E HA -0.167 4.184 4.350 0.001 0.000 0.193 7 E C 1.985 178.539 176.600 -0.075 0.000 0.988 7 E CA 0.744 57.109 56.400 -0.060 0.000 0.804 7 E CB 0.027 29.704 29.700 -0.038 0.000 0.745 7 E HN 0.308 nan 8.360 nan 0.000 0.458 8 L N 0.494 121.685 121.223 -0.054 0.000 2.046 8 L HA -0.168 4.173 4.340 0.001 0.000 0.208 8 L C 2.411 179.256 176.870 -0.041 0.000 1.077 8 L CA 1.064 55.879 54.840 -0.042 0.000 0.747 8 L CB -0.188 41.849 42.059 -0.038 0.000 0.896 8 L HN 0.151 nan 8.230 nan 0.000 0.432 9 V N -0.726 119.150 119.914 -0.062 0.000 2.307 9 V HA -0.253 3.868 4.120 0.001 0.000 0.245 9 V C 2.461 178.469 176.094 -0.144 0.000 1.045 9 V CA 1.502 63.765 62.300 -0.061 0.000 1.024 9 V CB -0.162 31.627 31.823 -0.057 0.000 0.651 9 V HN 0.254 nan 8.190 nan 0.000 0.449 10 V N 0.412 120.159 119.914 -0.280 0.000 2.407 10 V HA -0.280 3.840 4.120 0.001 0.000 0.248 10 V C 2.367 178.161 176.094 -0.501 0.000 1.055 10 V CA 2.265 64.179 62.300 -0.644 0.000 1.049 10 V CB -0.683 30.727 31.823 -0.689 0.000 0.662 10 V HN 0.698 nan 8.190 nan 0.000 0.455 11 D N -0.420 119.835 120.400 -0.242 0.000 2.097 11 D HA -0.234 4.407 4.640 0.001 0.000 0.195 11 D C 2.110 178.382 176.300 -0.047 0.000 0.989 11 D CA 1.509 55.426 54.000 -0.138 0.000 0.827 11 D CB 0.007 40.761 40.800 -0.076 0.000 0.966 11 D HN 0.424 nan 8.370 nan 0.000 0.456 12 F N 1.376 121.262 119.950 -0.107 0.000 2.102 12 F HA -0.114 4.414 4.527 0.001 0.000 0.298 12 F C 2.388 178.198 175.800 0.017 0.000 1.105 12 F CA 1.084 59.076 58.000 -0.014 0.000 1.239 12 F CB -0.247 38.744 39.000 -0.016 0.000 0.991 12 F HN -0.080 nan 8.300 nan 0.000 0.474 13 L N -0.844 120.428 121.223 0.081 0.000 2.046 13 L HA -0.245 4.095 4.340 0.001 0.000 0.208 13 L C 2.550 179.414 176.870 -0.011 0.000 1.077 13 L CA 1.338 56.200 54.840 0.036 0.000 0.747 13 L CB -1.136 40.934 42.059 0.018 0.000 0.896 13 L HN 0.094 nan 8.230 nan 0.000 0.432 14 S N -0.761 114.883 115.700 -0.093 0.000 2.368 14 S HA -0.280 4.191 4.470 0.001 0.000 0.226 14 S C 1.890 176.525 174.600 0.058 0.000 1.044 14 S CA 1.828 60.039 58.200 0.018 0.000 1.062 14 S CB -0.502 62.661 63.200 -0.062 0.000 0.931 14 S HN 0.404 nan 8.310 nan 0.000 0.440 15 Y N 2.475 122.679 120.300 -0.160 0.000 2.114 15 Y HA -0.156 4.394 4.550 0.000 0.000 0.284 15 Y C 2.103 177.884 175.900 -0.199 0.000 1.143 15 Y CA 1.581 59.566 58.100 -0.192 0.000 1.135 15 Y CB -0.420 37.864 38.460 -0.294 0.000 0.980 15 Y HN -0.007 nan 8.280 nan 0.000 0.499 16 K N 0.504 120.684 120.400 -0.366 0.000 2.057 16 K HA -0.120 4.200 4.320 0.001 0.000 0.207 16 K C 2.333 178.835 176.600 -0.164 0.000 1.049 16 K CA 1.494 57.563 56.287 -0.364 0.000 0.931 16 K CB -1.065 31.263 32.500 -0.286 0.000 0.714 16 K HN 0.413 nan 8.250 nan 0.000 0.440 17 L N 1.209 122.417 121.223 -0.024 0.000 2.012 17 L HA -0.218 4.122 4.340 0.001 0.000 0.210 17 L C 2.427 179.314 176.870 0.030 0.000 1.073 17 L CA 1.812 56.713 54.840 0.102 0.000 0.748 17 L CB -0.722 41.464 42.059 0.211 0.000 0.891 17 L HN 0.239 nan 8.230 nan 0.000 0.431 18 S N -0.938 114.752 115.700 -0.017 0.000 2.419 18 S HA -0.241 4.229 4.470 0.001 0.000 0.233 18 S C 1.816 176.331 174.600 -0.141 0.000 1.016 18 S CA 0.930 59.106 58.200 -0.040 0.000 0.974 18 S CB -0.411 62.788 63.200 -0.002 0.000 0.786 18 S HN 0.477 nan 8.310 nan 0.000 0.492 19 Q N 0.481 120.134 119.800 -0.246 0.000 2.364 19 Q HA 0.082 4.423 4.340 0.001 0.000 0.209 19 Q C 1.246 177.109 176.000 -0.228 0.000 0.977 19 Q CA 0.786 56.425 55.803 -0.273 0.000 0.885 19 Q CB 0.008 28.517 28.738 -0.382 0.000 0.941 19 Q HN 0.409 nan 8.270 nan 0.000 0.464 20 K N -0.984 119.264 120.400 -0.254 0.000 2.399 20 K HA 0.157 4.478 4.320 0.001 0.000 0.204 20 K C 0.624 176.889 176.600 -0.558 0.000 1.023 20 K CA 0.544 56.604 56.287 -0.379 0.000 1.127 20 K CB 1.303 33.560 32.500 -0.405 0.000 0.856 20 K HN 0.276 nan 8.250 nan 0.000 0.514 21 G N 1.375 109.972 108.800 -0.338 0.000 2.136 21 G HA2 -0.271 3.689 3.960 0.001 0.000 0.242 21 G HA3 -0.271 3.689 3.960 0.001 0.000 0.242 21 G C -0.303 174.500 174.900 -0.162 0.000 0.989 21 G CA 0.183 45.128 45.100 -0.258 0.000 0.682 21 G HN 0.171 nan 8.290 nan 0.000 0.522 22 Y N 0.654 120.947 120.300 -0.012 0.000 2.568 22 Y HA 0.761 5.311 4.550 0.000 0.000 0.327 22 Y C 0.762 176.679 175.900 0.028 0.000 1.163 22 Y CA -1.558 56.546 58.100 0.006 0.000 1.219 22 Y CB 1.940 40.406 38.460 0.010 0.000 1.308 22 Y HN 0.558 nan 8.280 nan 0.000 0.503 23 S N 0.103 115.936 115.700 0.223 0.000 2.541 23 S HA 0.167 4.637 4.470 0.001 0.000 0.280 23 S C 0.008 174.716 174.600 0.181 0.000 1.112 23 S CA -1.053 57.255 58.200 0.180 0.000 0.925 23 S CB 1.110 64.389 63.200 0.132 0.000 1.067 23 S HN 0.966 nan 8.310 nan 0.000 0.479 24 W N 3.654 124.982 121.300 0.046 0.000 2.363 24 W HA 0.045 4.705 4.660 -0.000 0.000 0.296 24 W C 0.102 176.634 176.519 0.023 0.000 1.212 24 W CA 1.607 58.971 57.345 0.032 0.000 1.260 24 W CB -0.432 29.048 29.460 0.034 0.000 1.131 24 W HN 1.001 nan 8.180 nan 0.000 0.530 25 S N -1.367 114.396 115.700 0.105 0.000 2.636 25 S HA 0.194 4.664 4.470 0.001 0.000 0.266 25 S C -0.616 174.025 174.600 0.068 0.000 1.147 25 S CA -0.922 57.280 58.200 0.003 0.000 0.815 25 S CB 2.074 65.297 63.200 0.038 0.000 1.119 25 S HN 0.250 nan 8.310 nan 0.000 0.470 84 A N 0.904 123.793 122.820 0.115 0.000 1.902 84 A HA 0.302 4.623 4.320 0.001 0.000 0.217 84 A C 2.162 179.810 177.584 0.108 0.000 1.181 84 A CA 2.610 54.724 52.037 0.129 0.000 0.623 84 A CB -1.271 17.865 19.000 0.227 0.000 0.818 84 A HN 0.864 nan 8.150 nan 0.000 0.443 85 A N -0.607 122.281 122.820 0.114 0.000 1.902 85 A HA -0.014 4.307 4.320 0.001 0.000 0.217 85 A C 2.247 179.912 177.584 0.136 0.000 1.181 85 A CA 1.857 53.959 52.037 0.109 0.000 0.623 85 A CB -0.907 18.156 19.000 0.105 0.000 0.818 85 A HN 0.381 nan 8.150 nan 0.000 0.443 86 V N 0.058 120.062 119.914 0.150 0.000 2.307 86 V HA -0.270 3.850 4.120 0.001 0.000 0.245 86 V C 2.441 178.642 176.094 0.177 0.000 1.045 86 V CA 2.340 64.789 62.300 0.249 0.000 1.024 86 V CB -0.702 31.159 31.823 0.064 0.000 0.651 86 V HN 0.553 nan 8.190 nan 0.000 0.449 87 K N -0.372 120.059 120.400 0.050 0.000 2.044 87 K HA -0.310 4.011 4.320 0.001 0.000 0.210 87 K C 2.308 178.943 176.600 0.058 0.000 1.049 87 K CA 2.092 58.390 56.287 0.017 0.000 0.927 87 K CB -0.240 32.262 32.500 0.003 0.000 0.713 87 K HN 0.318 nan 8.250 nan 0.000 0.443 88 Q N 0.264 120.115 119.800 0.084 0.000 2.046 88 Q HA -0.069 4.272 4.340 0.001 0.000 0.200 88 Q C 1.927 177.984 176.000 0.096 0.000 0.975 88 Q CA 1.821 57.677 55.803 0.088 0.000 0.836 88 Q CB -0.210 28.582 28.738 0.090 0.000 0.896 88 Q HN 0.359 nan 8.270 nan 0.000 0.428 89 A N -0.166 122.723 122.820 0.116 0.000 1.902 89 A HA -0.142 4.178 4.320 0.001 0.000 0.217 89 A C 1.967 179.662 177.584 0.186 0.000 1.181 89 A CA 1.413 53.499 52.037 0.081 0.000 0.623 89 A CB -0.733 18.222 19.000 -0.076 0.000 0.818 89 A HN 0.441 nan 8.150 nan 0.000 0.443 90 L N -0.255 121.152 121.223 0.307 0.000 2.056 90 L HA -0.064 4.277 4.340 0.001 0.000 0.207 90 L C 2.425 179.342 176.870 0.077 0.000 1.078 90 L CA 1.717 56.686 54.840 0.215 0.000 0.749 90 L CB -0.544 41.479 42.059 -0.060 0.000 0.901 90 L HN 0.329 nan 8.230 nan 0.000 0.433 91 R N -0.243 120.289 120.500 0.052 0.000 2.096 91 R HA -0.203 4.137 4.340 0.001 0.000 0.240 91 R C 2.109 178.454 176.300 0.075 0.000 1.139 91 R CA 2.131 58.257 56.100 0.044 0.000 0.952 91 R CB -0.449 29.872 30.300 0.034 0.000 0.854 91 R HN 0.557 nan 8.270 nan 0.000 0.436 92 E N 0.238 120.494 120.200 0.093 0.000 2.072 92 E HA -0.125 4.225 4.350 0.001 0.000 0.190 92 E C 2.100 178.786 176.600 0.144 0.000 0.982 92 E CA 0.952 57.412 56.400 0.101 0.000 0.803 92 E CB -0.131 29.619 29.700 0.085 0.000 0.755 92 E HN 0.357 nan 8.360 nan 0.000 0.453 93 A N 1.606 124.537 122.820 0.185 0.000 1.883 93 A HA -0.138 4.182 4.320 0.001 0.000 0.217 93 A C 2.469 180.208 177.584 0.258 0.000 1.186 93 A CA 1.880 54.073 52.037 0.259 0.000 0.624 93 A CB -1.331 17.805 19.000 0.227 0.000 0.822 93 A HN 0.357 nan 8.150 nan 0.000 0.444 94 G N -0.271 108.643 108.800 0.190 0.000 2.421 94 G HA2 -0.253 3.708 3.960 0.001 0.000 0.216 94 G HA3 -0.253 3.708 3.960 0.001 0.000 0.216 94 G C 1.168 176.178 174.900 0.184 0.000 1.171 94 G CA 1.227 46.443 45.100 0.193 0.000 0.775 94 G HN 0.449 nan 8.290 nan 0.000 0.543 95 D N 0.273 120.746 120.400 0.120 0.000 2.116 95 D HA -0.126 4.514 4.640 0.001 0.000 0.193 95 D C 2.219 178.577 176.300 0.096 0.000 0.998 95 D CA 1.418 55.466 54.000 0.080 0.000 0.836 95 D CB -0.312 40.522 40.800 0.058 0.000 0.951 95 D HN 0.580 nan 8.370 nan 0.000 0.449 96 E N -0.461 119.818 120.200 0.132 0.000 2.031 96 E HA -0.191 4.159 4.350 0.001 0.000 0.193 96 E C 2.127 178.804 176.600 0.129 0.000 0.994 96 E CA 0.637 57.106 56.400 0.114 0.000 0.800 96 E CB -0.342 29.444 29.700 0.143 0.000 0.752 96 E HN 0.214 nan 8.360 nan 0.000 0.447 97 F N 1.660 121.689 119.950 0.131 0.000 2.091 97 F HA -0.213 4.314 4.527 0.001 0.000 0.299 97 F C 2.016 177.947 175.800 0.218 0.000 1.103 97 F CA 2.206 60.352 58.000 0.243 0.000 1.228 97 F CB -0.028 39.201 39.000 0.381 0.000 0.984 97 F HN 0.080 nan 8.300 nan 0.000 0.477 98 E N -0.153 120.232 120.200 0.308 0.000 2.106 98 E HA -0.211 4.139 4.350 0.001 0.000 0.192 98 E C 1.999 178.595 176.600 -0.007 0.000 0.984 98 E CA 1.215 57.661 56.400 0.077 0.000 0.806 98 E CB -0.334 29.312 29.700 -0.091 0.000 0.750 98 E HN 0.402 nan 8.360 nan 0.000 0.458 99 L N 1.090 122.292 121.223 -0.035 0.000 2.027 99 L HA -0.118 4.222 4.340 0.001 0.000 0.206 99 L C 2.082 178.859 176.870 -0.155 0.000 1.074 99 L CA 1.733 56.531 54.840 -0.069 0.000 0.745 99 L CB -0.174 41.853 42.059 -0.053 0.000 0.898 99 L HN -0.139 nan 8.230 nan 0.000 0.433 100 R N -1.493 118.811 120.500 -0.326 0.000 2.081 100 R HA -0.133 4.208 4.340 0.001 0.000 0.235 100 R C 0.765 176.693 176.300 -0.621 0.000 1.131 100 R CA 2.036 57.762 56.100 -0.623 0.000 0.960 100 R CB -0.321 29.336 30.300 -1.070 0.000 0.856 100 R HN 0.483 nan 8.270 nan 0.000 0.436 101 Y N -0.755 119.474 120.300 -0.117 0.000 2.736 101 Y HA 0.307 4.857 4.550 0.001 0.000 0.293 101 Y C 1.241 177.207 175.900 0.109 0.000 1.062 101 Y CA -0.772 57.266 58.100 -0.103 0.000 1.247 101 Y CB 0.496 38.736 38.460 -0.367 0.000 1.200 101 Y HN -0.214 nan 8.280 nan 0.000 0.552 102 R N 0.824 121.433 120.500 0.181 0.000 2.120 102 R HA -0.118 4.222 4.340 0.001 0.000 0.234 102 R C 2.100 178.521 176.300 0.202 0.000 1.123 102 R CA 0.970 57.202 56.100 0.219 0.000 0.975 102 R CB -0.217 30.138 30.300 0.091 0.000 0.866 102 R HN 0.472 nan 8.270 nan 0.000 0.446 103 R N -0.026 120.552 120.500 0.129 0.000 2.096 103 R HA -0.078 4.262 4.340 0.001 0.000 0.235 103 R C 2.038 178.389 176.300 0.085 0.000 1.127 103 R CA 1.445 57.600 56.100 0.092 0.000 0.968 103 R CB -0.196 30.138 30.300 0.057 0.000 0.861 103 R HN 0.200 nan 8.270 nan 0.000 0.440 104 A N 0.223 123.089 122.820 0.077 0.000 1.908 104 A HA -0.187 4.133 4.320 0.001 0.000 0.218 104 A C 1.944 179.489 177.584 -0.064 0.000 1.181 104 A CA 1.405 53.423 52.037 -0.033 0.000 0.627 104 A CB -0.744 18.186 19.000 -0.116 0.000 0.818 104 A HN 0.363 nan 8.150 nan 0.000 0.445 105 F N 0.164 120.167 119.950 0.088 0.000 2.113 105 F HA -0.150 4.377 4.527 0.001 0.000 0.297 105 F C 3.009 178.850 175.800 0.068 0.000 1.103 105 F CA 1.597 59.661 58.000 0.107 0.000 1.248 105 F CB -0.470 38.609 39.000 0.132 0.000 0.999 105 F HN 0.303 nan 8.300 nan 0.000 0.475 106 S N 0.302 116.135 115.700 0.221 0.000 2.372 106 S HA -0.265 4.205 4.470 0.001 0.000 0.227 106 S C 1.866 176.509 174.600 0.071 0.000 1.044 106 S CA 2.220 60.493 58.200 0.123 0.000 1.050 106 S CB -0.552 62.702 63.200 0.090 0.000 0.901 106 S HN 0.336 nan 8.310 nan 0.000 0.447 107 D N 0.924 121.350 120.400 0.043 0.000 2.097 107 D HA -0.058 4.582 4.640 0.001 0.000 0.195 107 D C 1.923 178.219 176.300 -0.006 0.000 0.989 107 D CA 1.198 55.202 54.000 0.005 0.000 0.827 107 D CB -0.691 40.097 40.800 -0.019 0.000 0.966 107 D HN 0.414 nan 8.370 nan 0.000 0.456 108 L N 0.697 121.920 121.223 0.000 0.000 1.988 108 L HA -0.079 4.261 4.340 0.001 0.000 0.207 108 L C 1.913 178.804 176.870 0.034 0.000 1.071 108 L CA 1.851 56.689 54.840 -0.004 0.000 0.744 108 L CB -1.027 41.018 42.059 -0.024 0.000 0.893 108 L HN -0.045 nan 8.230 nan 0.000 0.433 109 T N -1.023 113.586 114.554 0.092 0.000 3.160 109 T HA -0.011 4.340 4.350 0.001 0.000 0.257 109 T C 1.847 176.547 174.700 0.000 0.000 1.147 109 T CA 0.791 62.944 62.100 0.088 0.000 1.064 109 T CB -0.442 68.511 68.868 0.142 0.000 0.949 109 T HN 0.632 nan 8.240 nan 0.000 0.526 110 S N 2.320 117.999 115.700 -0.036 0.000 2.315 110 S HA -0.085 4.385 4.470 0.001 0.000 0.211 110 S C 1.924 176.323 174.600 -0.334 0.000 1.029 110 S CA 0.164 58.288 58.200 -0.126 0.000 0.956 110 S CB -0.676 62.493 63.200 -0.051 0.000 0.918 110 S HN 0.333 nan 8.310 nan 0.000 0.470 111 Q N 0.182 119.855 119.800 -0.212 0.000 2.540 111 Q HA -0.141 4.199 4.340 0.001 0.000 0.218 111 Q C 1.585 177.434 176.000 -0.252 0.000 0.990 111 Q CA 1.086 56.762 55.803 -0.211 0.000 0.908 111 Q CB -0.407 28.277 28.738 -0.089 0.000 0.937 111 Q HN 0.426 nan 8.270 nan 0.000 0.499 112 L N -1.202 119.864 121.223 -0.262 0.000 2.200 112 L HA 0.003 4.344 4.340 0.001 0.000 0.200 112 L C 0.113 176.954 176.870 -0.049 0.000 1.072 112 L CA 1.097 55.878 54.840 -0.099 0.000 0.787 112 L CB -0.036 42.038 42.059 0.024 0.000 0.957 112 L HN 0.279 nan 8.230 nan 0.000 0.459 113 H N 0.332 119.436 119.070 0.057 0.000 2.847 113 H HA -0.123 4.433 4.556 0.001 0.000 0.336 113 H C 0.272 175.634 175.328 0.057 0.000 1.221 113 H CA 0.622 56.699 56.048 0.049 0.000 1.162 113 H CB -2.153 27.631 29.762 0.037 0.000 1.566 113 H HN 0.390 nan 8.280 nan 0.000 0.430 114 I N -0.557 120.097 120.570 0.141 0.000 2.618 114 I HA 0.355 4.525 4.170 0.001 0.000 0.284 114 I C 0.811 176.997 176.117 0.115 0.000 1.146 114 I CA 0.381 61.756 61.300 0.125 0.000 1.425 114 I CB 1.129 39.192 38.000 0.105 0.000 1.383 114 I HN 0.356 nan 8.210 nan 0.000 0.562 115 T N 1.761 116.383 114.554 0.114 0.000 2.883 115 T HA 0.500 4.850 4.350 0.001 0.000 0.296 115 T C -2.230 172.536 174.700 0.110 0.000 1.117 115 T CA -1.703 60.454 62.100 0.095 0.000 1.006 115 T CB 1.727 70.641 68.868 0.078 0.000 1.191 115 T HN 0.302 nan 8.240 nan 0.000 0.508 116 P HA 0.012 nan 4.420 nan 0.000 0.216 116 P C 1.671 179.051 177.300 0.133 0.000 1.150 116 P CA 1.362 64.530 63.100 0.114 0.000 0.843 116 P CB -0.301 31.446 31.700 0.077 0.000 0.787 117 G N -1.555 107.307 108.800 0.103 0.000 2.623 117 G HA2 -0.109 3.851 3.960 0.001 0.000 0.214 117 G HA3 -0.109 3.851 3.960 0.001 0.000 0.214 117 G C 1.153 176.114 174.900 0.103 0.000 1.138 117 G CA 1.223 46.381 45.100 0.096 0.000 0.794 117 G HN 0.376 nan 8.290 nan 0.000 0.535 118 T N -3.072 111.548 114.554 0.111 0.000 2.985 118 T HA 0.501 4.851 4.350 0.001 0.000 0.254 118 T C 2.401 177.181 174.700 0.133 0.000 1.021 118 T CA 1.018 63.180 62.100 0.104 0.000 0.957 118 T CB 0.441 69.362 68.868 0.089 0.000 1.047 118 T HN 0.177 nan 8.240 nan 0.000 0.511 119 A N 1.408 124.344 122.820 0.193 0.000 1.903 119 A HA -0.154 4.166 4.320 0.001 0.000 0.219 119 A C 2.046 179.793 177.584 0.272 0.000 1.191 119 A CA 1.921 54.123 52.037 0.275 0.000 0.638 119 A CB -1.318 17.898 19.000 0.360 0.000 0.823 119 A HN 0.591 nan 8.150 nan 0.000 0.451 120 Y N 0.227 120.518 120.300 -0.016 0.000 2.242 120 Y HA -0.201 4.349 4.550 0.001 0.000 0.291 120 Y C 2.569 178.356 175.900 -0.188 0.000 1.137 120 Y CA 2.121 59.917 58.100 -0.506 0.000 1.181 120 Y CB -0.447 37.523 38.460 -0.817 0.000 0.989 120 Y HN 0.545 nan 8.280 nan 0.000 0.527 121 Q N -0.826 118.860 119.800 -0.190 0.000 2.079 121 Q HA -0.158 4.182 4.340 0.001 0.000 0.200 121 Q C 2.303 178.209 176.000 -0.155 0.000 0.974 121 Q CA 1.802 57.480 55.803 -0.209 0.000 0.840 121 Q CB -0.187 28.519 28.738 -0.054 0.000 0.898 121 Q HN 0.442 nan 8.270 nan 0.000 0.430 122 S N 0.347 116.033 115.700 -0.024 0.000 2.348 122 S HA -0.155 4.316 4.470 0.001 0.000 0.221 122 S C 1.425 176.080 174.600 0.092 0.000 1.033 122 S CA 1.313 59.543 58.200 0.049 0.000 1.010 122 S CB -0.543 62.740 63.200 0.139 0.000 0.891 122 S HN 0.518 nan 8.310 nan 0.000 0.442 123 F N 2.278 122.237 119.950 0.014 0.000 2.065 123 F HA -0.223 4.304 4.527 0.001 0.000 0.298 123 F C 2.425 178.148 175.800 -0.128 0.000 1.112 123 F CA 2.270 60.341 58.000 0.118 0.000 1.212 123 F CB -0.518 38.582 39.000 0.167 0.000 0.975 123 F HN 0.269 nan 8.300 nan 0.000 0.476 124 E N -0.297 119.745 120.200 -0.264 0.000 2.097 124 E HA -0.313 4.037 4.350 0.001 0.000 0.196 124 E C 2.146 178.546 176.600 -0.332 0.000 1.000 124 E CA 1.868 58.032 56.400 -0.394 0.000 0.804 124 E CB -0.239 29.096 29.700 -0.608 0.000 0.740 124 E HN 0.659 nan 8.360 nan 0.000 0.454 125 Q N -0.266 119.369 119.800 -0.275 0.000 2.079 125 Q HA -0.112 4.229 4.340 0.001 0.000 0.200 125 Q C 2.359 178.178 176.000 -0.302 0.000 0.974 125 Q CA 1.529 57.192 55.803 -0.234 0.000 0.840 125 Q CB 0.154 28.792 28.738 -0.167 0.000 0.898 125 Q HN 0.205 nan 8.270 nan 0.000 0.430 126 V N 0.117 119.802 119.914 -0.383 0.000 2.270 126 V HA -0.220 3.900 4.120 0.001 0.000 0.245 126 V C 2.210 177.930 176.094 -0.624 0.000 1.043 126 V CA 1.409 63.366 62.300 -0.572 0.000 1.014 126 V CB -0.428 30.829 31.823 -0.944 0.000 0.645 126 V HN 0.181 nan 8.190 nan 0.000 0.447 127 V N 0.617 120.132 119.914 -0.665 0.000 2.343 127 V HA -0.307 3.814 4.120 0.001 0.000 0.247 127 V C 2.105 177.962 176.094 -0.394 0.000 1.051 127 V CA 2.527 64.470 62.300 -0.594 0.000 1.036 127 V CB -1.076 30.248 31.823 -0.832 0.000 0.654 127 V HN 0.632 nan 8.190 nan 0.000 0.451 128 N N -0.215 118.284 118.700 -0.337 0.000 2.069 128 N HA -0.235 4.505 4.740 0.001 0.000 0.191 128 N C 1.918 177.319 175.510 -0.182 0.000 1.031 128 N CA 1.336 54.271 53.050 -0.190 0.000 0.852 128 N CB -0.132 38.257 38.487 -0.164 0.000 1.018 128 N HN 0.384 nan 8.380 nan 0.000 0.423 129 E N 0.889 120.941 120.200 -0.247 0.000 2.208 129 E HA -0.071 4.279 4.350 0.001 0.000 0.193 129 E C 1.669 178.083 176.600 -0.311 0.000 0.988 129 E CA 0.291 56.548 56.400 -0.238 0.000 0.828 129 E CB -0.141 29.420 29.700 -0.232 0.000 0.763 129 E HN 0.223 nan 8.360 nan 0.000 0.478 130 L N -0.696 120.253 121.223 -0.457 0.000 2.131 130 L HA -0.040 4.300 4.340 0.001 0.000 0.210 130 L C 1.120 177.529 176.870 -0.767 0.000 1.092 130 L CA 1.735 56.157 54.840 -0.697 0.000 0.759 130 L CB -0.255 41.221 42.059 -0.971 0.000 0.903 130 L HN 0.098 nan 8.230 nan 0.000 0.435 131 F N -1.646 118.180 119.950 -0.207 0.000 2.682 131 F HA 0.313 4.840 4.527 0.001 0.000 0.308 131 F C 2.210 177.918 175.800 -0.154 0.000 1.093 131 F CA -0.088 57.800 58.000 -0.185 0.000 1.244 131 F CB -0.446 38.465 39.000 -0.148 0.000 1.052 131 F HN -0.048 nan 8.300 nan 0.000 0.573 132 R N 1.316 121.799 120.500 -0.029 0.000 2.096 132 R HA -0.195 4.145 4.340 0.001 0.000 0.240 132 R C 0.918 177.198 176.300 -0.034 0.000 1.139 132 R CA 2.317 58.394 56.100 -0.039 0.000 0.952 132 R CB -0.368 29.889 30.300 -0.072 0.000 0.854 132 R HN 0.301 nan 8.270 nan 0.000 0.436 133 D N -1.182 119.187 120.400 -0.051 0.000 2.427 133 D HA 0.218 4.858 4.640 0.001 0.000 0.224 133 D C 0.007 176.285 176.300 -0.037 0.000 1.157 133 D CA 0.356 54.332 54.000 -0.041 0.000 0.828 133 D CB 0.619 41.391 40.800 -0.047 0.000 0.974 133 D HN 0.402 nan 8.370 nan 0.000 0.498 134 G N -1.187 107.592 108.800 -0.035 0.000 2.316 134 G HA2 0.249 4.210 3.960 0.001 0.000 0.468 134 G HA3 0.249 4.210 3.960 0.001 0.000 0.468 134 G C -1.544 173.289 174.900 -0.112 0.000 1.523 134 G CA -0.689 44.373 45.100 -0.063 0.000 0.972 134 G HN 0.148 nan 8.290 nan 0.000 0.667 135 V N 1.709 121.404 119.914 -0.366 0.000 2.532 135 V HA 0.838 4.958 4.120 0.001 0.000 0.295 135 V C 0.257 175.729 176.094 -1.035 0.000 1.041 135 V CA -0.099 61.761 62.300 -0.733 0.000 0.926 135 V CB 1.585 32.560 31.823 -1.414 0.000 0.992 135 V HN 1.359 nan 8.190 nan 0.000 0.457 136 N N 1.227 119.451 118.700 -0.794 0.000 3.039 136 N HA 0.313 5.053 4.740 0.001 0.000 0.257 136 N C -0.183 175.071 175.510 -0.426 0.000 1.497 136 N CA -0.976 51.640 53.050 -0.724 0.000 0.861 136 N CB 0.654 39.036 38.487 -0.175 0.000 1.479 136 N HN 0.411 nan 8.380 nan 0.000 0.547 137 W N -0.800 120.546 121.300 0.077 0.000 2.402 137 W HA 0.161 4.822 4.660 0.001 0.000 0.286 137 W C 2.164 178.773 176.519 0.149 0.000 1.221 137 W CA 0.782 58.252 57.345 0.209 0.000 1.257 137 W CB -0.202 29.564 29.460 0.510 0.000 1.120 137 W HN 0.789 nan 8.180 nan 0.000 0.551 138 G N 0.474 109.525 108.800 0.417 0.000 2.403 138 G HA2 -0.191 3.770 3.960 0.001 0.000 0.216 138 G HA3 -0.191 3.770 3.960 0.001 0.000 0.216 138 G C 1.513 176.495 174.900 0.137 0.000 1.154 138 G CA 0.542 45.835 45.100 0.322 0.000 0.784 138 G HN 0.168 nan 8.290 nan 0.000 0.538 139 R N -0.210 120.329 120.500 0.066 0.000 2.115 139 R HA 0.111 4.451 4.340 0.001 0.000 0.230 139 R C 2.506 178.879 176.300 0.121 0.000 1.111 139 R CA 0.722 56.788 56.100 -0.056 0.000 0.976 139 R CB -0.329 29.867 30.300 -0.174 0.000 0.870 139 R HN 0.367 nan 8.270 nan 0.000 0.445 140 I N 0.246 120.966 120.570 0.250 0.000 2.163 140 I HA -0.286 3.884 4.170 0.001 0.000 0.243 140 I C 2.194 178.580 176.117 0.447 0.000 1.085 140 I CA 1.275 62.788 61.300 0.355 0.000 1.347 140 I CB -0.251 37.868 38.000 0.198 0.000 1.044 140 I HN -0.021 nan 8.210 nan 0.000 0.408 141 V N 1.041 121.091 119.914 0.226 0.000 2.295 141 V HA -0.314 3.807 4.120 0.001 0.000 0.246 141 V C 2.731 178.758 176.094 -0.112 0.000 1.049 141 V CA 1.996 64.361 62.300 0.107 0.000 1.024 141 V CB -1.137 30.673 31.823 -0.022 0.000 0.648 141 V HN 0.508 nan 8.190 nan 0.000 0.447 142 A N -0.079 122.481 122.820 -0.433 0.000 1.908 142 A HA -0.283 4.038 4.320 0.001 0.000 0.218 142 A C 2.123 179.732 177.584 0.040 0.000 1.181 142 A CA 2.211 53.940 52.037 -0.514 0.000 0.627 142 A CB -0.810 17.968 19.000 -0.371 0.000 0.818 142 A HN 0.572 nan 8.150 nan 0.000 0.445 143 F N -0.252 119.688 119.950 -0.016 0.000 2.091 143 F HA -0.230 4.298 4.527 0.000 0.000 0.299 143 F C 1.887 177.768 175.800 0.135 0.000 1.103 143 F CA 2.008 60.057 58.000 0.081 0.000 1.228 143 F CB -0.522 38.594 39.000 0.193 0.000 0.984 143 F HN 0.205 nan 8.300 nan 0.000 0.477 144 F N 0.618 120.620 119.950 0.086 0.000 2.075 144 F HA -0.192 4.336 4.527 0.001 0.000 0.297 144 F C 2.816 178.604 175.800 -0.019 0.000 1.113 144 F CA 1.955 59.926 58.000 -0.047 0.000 1.218 144 F CB -1.270 37.790 39.000 0.100 0.000 0.984 144 F HN -0.095 nan 8.300 nan 0.000 0.472 145 S N -0.119 115.735 115.700 0.256 0.000 2.383 145 S HA -0.231 4.239 4.470 0.001 0.000 0.229 145 S C 1.865 176.643 174.600 0.296 0.000 1.030 145 S CA 1.371 59.706 58.200 0.224 0.000 1.002 145 S CB -0.764 62.648 63.200 0.353 0.000 0.829 145 S HN 0.400 nan 8.310 nan 0.000 0.467 146 F N 2.471 122.573 119.950 0.254 0.000 2.102 146 F HA 0.003 4.530 4.527 0.001 0.000 0.298 146 F C 2.254 178.104 175.800 0.084 0.000 1.105 146 F CA 1.416 59.557 58.000 0.236 0.000 1.239 146 F CB -1.055 37.975 39.000 0.050 0.000 0.991 146 F HN 0.190 nan 8.300 nan 0.000 0.474 147 G N -0.304 108.362 108.800 -0.222 0.000 2.418 147 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 147 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 147 G C 1.941 176.726 174.900 -0.192 0.000 1.158 147 G CA 0.643 45.573 45.100 -0.284 0.000 0.771 147 G HN 0.650 nan 8.290 nan 0.000 0.545 148 G N 1.127 109.872 108.800 -0.092 0.000 2.440 148 G HA2 -0.004 3.956 3.960 0.001 0.000 0.218 148 G HA3 -0.004 3.956 3.960 0.001 0.000 0.218 148 G C 2.014 176.857 174.900 -0.094 0.000 1.154 148 G CA 1.597 46.659 45.100 -0.063 0.000 0.767 148 G HN 0.657 nan 8.290 nan 0.000 0.552 149 A N 0.063 122.821 122.820 -0.104 0.000 1.929 149 A HA 0.176 4.496 4.320 0.001 0.000 0.216 149 A C 2.319 179.840 177.584 -0.104 0.000 1.176 149 A CA 1.405 53.396 52.037 -0.077 0.000 0.628 149 A CB -0.376 18.645 19.000 0.035 0.000 0.816 149 A HN 0.344 nan 8.150 nan 0.000 0.444 150 L N -0.212 120.877 121.223 -0.224 0.000 2.083 150 L HA -0.176 4.164 4.340 0.001 0.000 0.209 150 L C 2.503 179.301 176.870 -0.119 0.000 1.083 150 L CA 1.834 56.547 54.840 -0.212 0.000 0.752 150 L CB -0.819 41.015 42.059 -0.375 0.000 0.899 150 L HN 0.507 nan 8.230 nan 0.000 0.433 151 C N -2.400 116.826 119.300 -0.123 0.000 2.476 151 C HA -0.095 4.365 4.460 0.001 0.000 0.278 151 C C 2.704 177.653 174.990 -0.068 0.000 1.274 151 C CA 0.686 59.646 59.018 -0.096 0.000 1.713 151 C CB -0.730 26.952 27.740 -0.098 0.000 2.039 151 C HN 0.419 nan 8.230 nan 0.000 0.484 152 V N 1.165 121.042 119.914 -0.062 0.000 2.282 152 V HA -0.272 3.849 4.120 0.001 0.000 0.249 152 V C 2.498 178.575 176.094 -0.030 0.000 1.057 152 V CA 2.563 64.837 62.300 -0.043 0.000 1.032 152 V CB -0.793 31.004 31.823 -0.043 0.000 0.645 152 V HN 0.587 nan 8.190 nan 0.000 0.447 153 E N 0.359 120.543 120.200 -0.026 0.000 2.118 153 E HA -0.184 4.166 4.350 0.001 0.000 0.195 153 E C 2.229 178.827 176.600 -0.003 0.000 0.992 153 E CA 1.750 58.146 56.400 -0.006 0.000 0.804 153 E CB -0.302 29.399 29.700 0.002 0.000 0.741 153 E HN 0.589 nan 8.360 nan 0.000 0.458 154 S N -0.729 114.962 115.700 -0.016 0.000 2.382 154 S HA -0.117 4.354 4.470 0.001 0.000 0.228 154 S C 1.952 176.544 174.600 -0.013 0.000 1.027 154 S CA 1.154 59.348 58.200 -0.010 0.000 0.991 154 S CB -0.159 63.025 63.200 -0.028 0.000 0.823 154 S HN 0.180 nan 8.310 nan 0.000 0.469 155 V N 2.341 122.241 119.914 -0.022 0.000 2.453 155 V HA -0.127 3.993 4.120 0.001 0.000 0.247 155 V C 1.998 178.086 176.094 -0.011 0.000 1.048 155 V CA 1.498 63.785 62.300 -0.020 0.000 1.049 155 V CB -0.750 31.056 31.823 -0.028 0.000 0.672 155 V HN 0.328 nan 8.190 nan 0.000 0.457 156 D N 0.781 121.177 120.400 -0.007 0.000 2.116 156 D HA -0.165 4.476 4.640 0.001 0.000 0.193 156 D C 1.886 178.190 176.300 0.007 0.000 0.998 156 D CA 1.312 55.312 54.000 0.001 0.000 0.836 156 D CB -0.231 40.573 40.800 0.006 0.000 0.951 156 D HN 0.422 nan 8.370 nan 0.000 0.449 157 K N 0.817 121.224 120.400 0.011 0.000 2.504 157 K HA 0.059 4.379 4.320 0.001 0.000 0.199 157 K C -0.230 176.378 176.600 0.013 0.000 1.028 157 K CA -0.022 56.276 56.287 0.018 0.000 1.164 157 K CB 0.317 32.835 32.500 0.030 0.000 0.877 157 K HN 0.207 nan 8.250 nan 0.000 0.508 158 E N 0.472 120.675 120.200 0.005 0.000 2.389 158 E HA -0.200 4.150 4.350 0.001 0.000 0.243 158 E C -0.477 176.124 176.600 0.002 0.000 1.154 158 E CA 0.552 56.953 56.400 0.001 0.000 0.723 158 E CB -1.382 28.320 29.700 0.003 0.000 1.261 158 E HN 0.403 nan 8.360 nan 0.000 0.390 159 M N 0.032 119.632 119.600 0.000 0.000 3.080 159 M HA 0.131 4.611 4.480 0.001 0.000 0.288 159 M C 0.761 177.049 176.300 -0.019 0.000 1.224 159 M CA -0.219 55.080 55.300 -0.001 0.000 0.787 159 M CB 0.665 33.273 32.600 0.014 0.000 1.368 159 M HN -0.080 nan 8.290 nan 0.000 0.511 160 Q N 0.660 120.445 119.800 -0.025 0.000 2.248 160 Q HA -0.147 4.193 4.340 0.001 0.000 0.208 160 Q C 2.188 178.156 176.000 -0.055 0.000 0.984 160 Q CA 1.786 57.565 55.803 -0.040 0.000 0.875 160 Q CB -0.561 28.156 28.738 -0.034 0.000 0.910 160 Q HN 0.747 nan 8.270 nan 0.000 0.433 161 V N -2.238 117.649 119.914 -0.045 0.000 2.568 161 V HA -0.208 3.912 4.120 0.001 0.000 0.253 161 V C 1.699 177.736 176.094 -0.095 0.000 1.072 161 V CA 1.552 63.818 62.300 -0.057 0.000 1.084 161 V CB -0.748 31.056 31.823 -0.032 0.000 0.676 161 V HN 0.354 nan 8.190 nan 0.000 0.469 162 L N -0.429 120.739 121.223 -0.092 0.000 2.478 162 L HA 0.003 4.344 4.340 0.001 0.000 0.223 162 L C 2.516 179.235 176.870 -0.251 0.000 1.140 162 L CA 0.486 55.236 54.840 -0.150 0.000 0.842 162 L CB -0.439 41.581 42.059 -0.066 0.000 0.953 162 L HN 0.246 nan 8.230 nan 0.000 0.452 163 V N -0.093 119.710 119.914 -0.186 0.000 2.307 163 V HA -0.247 3.874 4.120 0.001 0.000 0.245 163 V C 2.670 178.618 176.094 -0.243 0.000 1.045 163 V CA 2.090 64.276 62.300 -0.190 0.000 1.024 163 V CB -0.443 31.306 31.823 -0.122 0.000 0.651 163 V HN 0.622 nan 8.190 nan 0.000 0.449 164 S N 0.474 116.042 115.700 -0.219 0.000 2.402 164 S HA -0.192 4.279 4.470 0.001 0.000 0.229 164 S C 2.014 176.398 174.600 -0.360 0.000 1.021 164 S CA 1.113 59.177 58.200 -0.227 0.000 0.974 164 S CB -0.465 62.641 63.200 -0.157 0.000 0.800 164 S HN 0.575 nan 8.310 nan 0.000 0.484 165 R N 0.939 121.139 120.500 -0.499 0.000 2.070 165 R HA 0.092 4.433 4.340 0.001 0.000 0.233 165 R C 2.344 177.713 176.300 -1.551 0.000 1.137 165 R CA 1.752 57.304 56.100 -0.913 0.000 0.945 165 R CB -0.736 29.032 30.300 -0.886 0.000 0.845 165 R HN 0.431 nan 8.270 nan 0.000 0.430 166 I N 1.019 120.842 120.570 -1.246 0.000 2.208 166 I HA -0.295 3.876 4.170 0.001 0.000 0.245 166 I C 2.716 178.515 176.117 -0.530 0.000 1.097 166 I CA 1.325 62.073 61.300 -0.921 0.000 1.363 166 I CB -0.484 37.247 38.000 -0.448 0.000 1.051 166 I HN 0.214 nan 8.210 nan 0.000 0.413 167 A N 0.852 123.446 122.820 -0.377 0.000 1.873 167 A HA -0.273 4.048 4.320 0.001 0.000 0.218 167 A C 2.569 180.068 177.584 -0.141 0.000 1.193 167 A CA 2.297 54.221 52.037 -0.189 0.000 0.629 167 A CB -1.086 17.830 19.000 -0.141 0.000 0.826 167 A HN 0.449 nan 8.150 nan 0.000 0.447 168 A N -1.071 121.602 122.820 -0.245 0.000 1.883 168 A HA -0.187 4.133 4.320 0.001 0.000 0.217 168 A C 2.026 179.637 177.584 0.045 0.000 1.186 168 A CA 1.701 53.664 52.037 -0.124 0.000 0.624 168 A CB -0.921 17.974 19.000 -0.176 0.000 0.822 168 A HN 0.791 nan 8.150 nan 0.000 0.444 169 W N -0.581 120.667 121.300 -0.086 0.000 2.388 169 W HA -0.037 4.623 4.660 0.001 0.000 0.294 169 W C 2.349 178.973 176.519 0.175 0.000 1.212 169 W CA 0.834 58.147 57.345 -0.054 0.000 1.271 169 W CB -1.276 27.925 29.460 -0.431 0.000 1.126 169 W HN 0.318 nan 8.180 nan 0.000 0.535 170 M N 0.280 120.074 119.600 0.324 0.000 2.099 170 M HA -0.111 4.370 4.480 0.001 0.000 0.262 170 M C 2.456 179.062 176.300 0.510 0.000 1.067 170 M CA 2.121 57.753 55.300 0.554 0.000 1.124 170 M CB -0.812 31.902 32.600 0.190 0.000 1.353 170 M HN -0.072 nan 8.290 nan 0.000 0.410 171 A N 0.000 123.000 122.820 0.300 0.000 1.877 171 A HA -0.149 4.172 4.320 0.001 0.000 0.216 171 A C 2.191 179.921 177.584 0.243 0.000 1.186 171 A CA 2.246 54.432 52.037 0.248 0.000 0.620 171 A CB -1.227 17.865 19.000 0.154 0.000 0.822 171 A HN 0.453 nan 8.150 nan 0.000 0.443 172 T N -1.588 113.119 114.554 0.255 0.000 2.684 172 T HA -0.217 4.134 4.350 0.001 0.000 0.267 172 T C 1.802 176.652 174.700 0.249 0.000 1.036 172 T CA 1.856 64.096 62.100 0.232 0.000 1.148 172 T CB -0.457 68.568 68.868 0.263 0.000 0.863 172 T HN 0.557 nan 8.240 nan 0.000 0.436 173 Y N 0.991 121.463 120.300 0.287 0.000 2.242 173 Y HA 0.040 4.590 4.550 0.001 0.000 0.291 173 Y C 2.167 178.098 175.900 0.052 0.000 1.137 173 Y CA 0.800 59.054 58.100 0.258 0.000 1.181 173 Y CB -0.226 38.454 38.460 0.367 0.000 0.989 173 Y HN 0.115 nan 8.280 nan 0.000 0.527 174 L N 0.231 121.561 121.223 0.178 0.000 2.017 174 L HA -0.271 4.069 4.340 0.001 0.000 0.208 174 L C 2.348 179.225 176.870 0.013 0.000 1.073 174 L CA 1.860 56.736 54.840 0.059 0.000 0.745 174 L CB -0.660 41.557 42.059 0.262 0.000 0.894 174 L HN 0.400 nan 8.230 nan 0.000 0.432 175 N N -0.234 118.498 118.700 0.054 0.000 2.084 175 N HA -0.223 4.518 4.740 0.001 0.000 0.190 175 N C 1.183 176.627 175.510 -0.110 0.000 1.030 175 N CA 1.891 54.951 53.050 0.017 0.000 0.849 175 N CB 0.086 38.602 38.487 0.048 0.000 1.012 175 N HN 0.384 nan 8.380 nan 0.000 0.423 176 D N -1.220 119.039 120.400 -0.236 0.000 2.271 176 D HA 0.002 4.643 4.640 0.001 0.000 0.206 176 D C 1.292 177.123 176.300 -0.780 0.000 0.967 176 D CA 0.858 54.574 54.000 -0.474 0.000 0.867 176 D CB 0.060 40.539 40.800 -0.536 0.000 0.960 176 D HN 0.466 nan 8.370 nan 0.000 0.509 177 H N -1.081 117.697 119.070 -0.487 0.000 2.521 177 H HA 0.150 4.706 4.556 0.001 0.000 0.267 177 H C 1.669 176.684 175.328 -0.522 0.000 0.963 177 H CA -0.077 55.601 56.048 -0.616 0.000 1.175 177 H CB 0.610 29.683 29.762 -1.148 0.000 1.450 177 H HN -0.012 nan 8.280 nan 0.000 0.472 178 L N 1.429 122.388 121.223 -0.441 0.000 2.084 178 L HA 0.006 4.347 4.340 0.001 0.000 0.202 178 L C 2.493 179.264 176.870 -0.167 0.000 1.074 178 L CA 1.473 56.087 54.840 -0.377 0.000 0.757 178 L CB -0.767 41.022 42.059 -0.451 0.000 0.918 178 L HN 0.262 nan 8.230 nan 0.000 0.444 179 E N -0.245 119.903 120.200 -0.087 0.000 2.110 179 E HA -0.181 4.169 4.350 0.001 0.000 0.193 179 E C -0.675 175.879 176.600 -0.077 0.000 0.988 179 E CA 0.952 57.326 56.400 -0.043 0.000 0.804 179 E CB -0.474 29.326 29.700 0.167 0.000 0.745 179 E HN 0.274 nan 8.360 nan 0.000 0.458 180 P HA -0.168 nan 4.420 nan 0.000 0.215 180 P C 0.552 177.804 177.300 -0.079 0.000 1.153 180 P CA 1.247 64.299 63.100 -0.079 0.000 0.853 180 P CB -0.265 31.378 31.700 -0.094 0.000 0.788 181 W N 0.490 121.644 121.300 -0.244 0.000 2.333 181 W HA -0.194 4.467 4.660 0.000 0.000 0.316 181 W C 2.024 178.360 176.519 -0.304 0.000 1.215 181 W CA 1.497 58.681 57.345 -0.268 0.000 1.278 181 W CB -0.922 28.341 29.460 -0.328 0.000 1.154 181 W HN -0.207 nan 8.180 nan 0.000 0.486 182 I N 0.586 121.070 120.570 -0.144 0.000 2.151 182 I HA -0.423 3.747 4.170 0.001 0.000 0.243 182 I C 2.508 178.406 176.117 -0.365 0.000 1.080 182 I CA 1.937 63.023 61.300 -0.356 0.000 1.339 182 I CB -0.927 36.795 38.000 -0.464 0.000 1.039 182 I HN 0.144 nan 8.210 nan 0.000 0.409 183 Q N 0.144 119.784 119.800 -0.266 0.000 2.197 183 Q HA -0.271 4.069 4.340 0.001 0.000 0.207 183 Q C 1.847 177.724 176.000 -0.205 0.000 0.984 183 Q CA 1.590 57.291 55.803 -0.170 0.000 0.869 183 Q CB -0.069 28.614 28.738 -0.092 0.000 0.906 183 Q HN 0.412 nan 8.270 nan 0.000 0.426 184 E N -0.366 119.640 120.200 -0.323 0.000 2.447 184 E HA 0.056 4.406 4.350 0.001 0.000 0.195 184 E C 0.191 176.537 176.600 -0.423 0.000 1.028 184 E CA 0.179 56.381 56.400 -0.330 0.000 0.876 184 E CB 0.514 30.017 29.700 -0.329 0.000 0.885 184 E HN 0.184 nan 8.360 nan 0.000 0.500 185 N N -0.601 117.732 118.700 -0.612 0.000 2.467 185 N HA 0.172 4.912 4.740 0.001 0.000 0.278 185 N C 0.143 175.514 175.510 -0.232 0.000 1.306 185 N CA 0.579 53.227 53.050 -0.670 0.000 0.905 185 N CB 1.554 39.041 38.487 -1.667 0.000 1.236 185 N HN 0.215 nan 8.380 nan 0.000 0.509 186 G N -0.028 108.715 108.800 -0.094 0.000 2.253 186 G HA2 -0.137 3.823 3.960 0.001 0.000 0.209 186 G HA3 -0.137 3.823 3.960 0.001 0.000 0.209 186 G C 0.424 175.390 174.900 0.111 0.000 0.997 186 G CA 0.049 45.192 45.100 0.071 0.000 0.640 186 G HN 0.756 nan 8.290 nan 0.000 0.496 187 G N -1.666 107.184 108.800 0.082 0.000 2.756 187 G HA2 -0.045 3.915 3.960 0.001 0.000 0.678 187 G HA3 -0.045 3.915 3.960 0.001 0.000 0.678 187 G C 0.552 175.557 174.900 0.176 0.000 1.349 187 G CA 0.391 45.533 45.100 0.070 0.000 0.847 187 G HN 1.020 nan 8.290 nan 0.000 0.548 188 W N -0.468 120.978 121.300 0.243 0.000 2.341 188 W HA -0.010 4.651 4.660 0.001 0.000 0.283 188 W C 2.192 178.834 176.519 0.204 0.000 1.215 188 W CA 1.128 58.625 57.345 0.254 0.000 1.211 188 W CB -0.021 29.553 29.460 0.189 0.000 1.131 188 W HN 0.602 nan 8.180 nan 0.000 0.552 189 D N -0.931 119.664 120.400 0.326 0.000 2.178 189 D HA -0.117 4.524 4.640 0.001 0.000 0.202 189 D C 2.069 178.433 176.300 0.106 0.000 0.974 189 D CA 1.564 55.680 54.000 0.194 0.000 0.841 189 D CB -0.575 40.306 40.800 0.135 0.000 0.953 189 D HN 0.061 nan 8.370 nan 0.000 0.478 190 T N 0.308 114.916 114.554 0.091 0.000 2.812 190 T HA -0.107 4.244 4.350 0.001 0.000 0.264 190 T C 1.646 176.193 174.700 -0.255 0.000 1.042 190 T CA 0.390 62.472 62.100 -0.029 0.000 1.140 190 T CB -0.321 68.606 68.868 0.098 0.000 0.870 190 T HN 0.117 nan 8.240 nan 0.000 0.445 191 F N 2.238 121.904 119.950 -0.474 0.000 2.095 191 F HA -0.154 4.373 4.527 0.000 0.000 0.298 191 F C 2.189 177.933 175.800 -0.094 0.000 1.104 191 F CA 0.913 58.592 58.000 -0.535 0.000 1.232 191 F CB -0.773 38.088 39.000 -0.231 0.000 0.987 191 F HN -0.090 nan 8.300 nan 0.000 0.475 192 V N 0.787 120.655 119.914 -0.077 0.000 2.287 192 V HA -0.327 3.793 4.120 0.001 0.000 0.248 192 V C 2.248 178.239 176.094 -0.171 0.000 1.053 192 V CA 2.428 64.656 62.300 -0.119 0.000 1.027 192 V CB -0.827 31.036 31.823 0.067 0.000 0.646 192 V HN 0.390 nan 8.190 nan 0.000 0.447 193 E N -0.332 119.789 120.200 -0.132 0.000 2.268 193 E HA -0.118 4.232 4.350 0.001 0.000 0.195 193 E C 2.120 178.602 176.600 -0.197 0.000 0.995 193 E CA 0.873 57.198 56.400 -0.126 0.000 0.836 193 E CB -0.071 29.582 29.700 -0.078 0.000 0.763 193 E HN 0.540 nan 8.360 nan 0.000 0.491 194 L N -1.072 119.974 121.223 -0.295 0.000 2.202 194 L HA -0.029 4.311 4.340 0.001 0.000 0.205 194 L C 1.353 177.867 176.870 -0.594 0.000 1.083 194 L CA 0.797 55.384 54.840 -0.421 0.000 0.790 194 L CB 0.137 41.914 42.059 -0.471 0.000 0.942 194 L HN 0.128 nan 8.230 nan 0.000 0.452 195 Y N -1.064 118.943 120.300 -0.488 0.000 2.432 195 Y HA 0.319 4.869 4.550 0.000 0.000 0.252 195 Y C 1.480 177.187 175.900 -0.321 0.000 1.097 195 Y CA -0.231 57.613 58.100 -0.427 0.000 1.250 195 Y CB 0.295 38.357 38.460 -0.663 0.000 1.245 195 Y HN -0.029 nan 8.280 nan 0.000 0.522 196 G N 0.720 109.405 108.800 -0.192 0.000 2.531 196 G HA2 0.450 4.410 3.960 0.001 0.000 0.253 196 G HA3 0.450 4.410 3.960 0.001 0.000 0.253 196 G C -0.656 174.192 174.900 -0.086 0.000 1.439 196 G CA 0.092 45.129 45.100 -0.106 0.000 1.056 196 G HN 0.415 nan 8.290 nan 0.000 0.555 197 N N 0.000 118.662 118.700 -0.064 0.000 1.763 197 N HA 0.000 4.740 4.740 0.001 0.000 0.220 197 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 197 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667