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 1c03_1_A DATA FIRST_RESID 2 DATA SEQUENCE STIPSEIINW TILNEIISMD DDDSDFSKGL IIQFIDQAQT TFAQMQRQLD DATA SEQUENCE GEKNLTELDN LGHFLKGSSA ALGLQRIAWV CERIQNLGRK MEHFFPNKTE DATA SEQUENCE LVNTLSDKSI INGINIDEDD EEIKIXXXXK DENSIYLILI AKALNQSRLE DATA SEQUENCE FKLARIELSK YYNTNLH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.571 174.600 -0.048 0.000 1.055 2 S CA 0.000 58.278 58.200 0.129 0.000 1.107 2 S CB 0.000 63.461 63.200 0.435 0.000 0.593 3 T N 0.326 114.926 114.554 0.078 0.000 3.496 3 T HA 0.242 4.591 4.350 -0.001 0.000 0.253 3 T C 0.636 175.132 174.700 -0.341 0.000 1.134 3 T CA 0.003 62.082 62.100 -0.035 0.000 0.993 3 T CB -1.083 67.853 68.868 0.114 0.000 1.018 3 T HN 0.499 nan 8.240 nan 0.000 0.571 4 I N 2.512 122.492 120.570 -0.983 0.000 2.989 4 I HA 0.054 4.224 4.170 -0.001 0.000 0.311 4 I C -2.008 173.734 176.117 -0.625 0.000 1.221 4 I CA -1.614 58.780 61.300 -1.509 0.000 1.449 4 I CB 0.703 37.798 38.000 -1.509 0.000 1.325 4 I HN 0.122 nan 8.210 nan 0.000 0.557 5 P HA 0.028 nan 4.420 nan 0.000 0.269 5 P C 0.074 177.271 177.300 -0.171 0.000 1.209 5 P CA -0.137 62.842 63.100 -0.203 0.000 0.776 5 P CB 0.708 32.339 31.700 -0.116 0.000 0.876 6 S N 0.221 115.857 115.700 -0.107 0.000 2.496 6 S HA 0.019 4.489 4.470 -0.001 0.000 0.224 6 S C 0.510 175.085 174.600 -0.042 0.000 0.996 6 S CA 0.281 58.434 58.200 -0.078 0.000 0.927 6 S CB -0.277 62.892 63.200 -0.052 0.000 0.774 6 S HN 0.391 nan 8.310 nan 0.000 0.524 7 E N 0.840 121.022 120.200 -0.031 0.000 2.216 7 E HA 0.378 4.728 4.350 -0.001 0.000 0.279 7 E C 0.657 177.244 176.600 -0.022 0.000 0.997 7 E CA -0.384 56.016 56.400 0.001 0.000 0.817 7 E CB 1.534 31.248 29.700 0.024 0.000 1.096 7 E HN 0.254 nan 8.360 nan 0.000 0.393 8 I N 1.597 122.164 120.570 -0.004 0.000 2.315 8 I HA -0.103 4.067 4.170 -0.001 0.000 0.248 8 I C 0.957 177.017 176.117 -0.095 0.000 1.117 8 I CA 1.186 62.471 61.300 -0.025 0.000 1.404 8 I CB 0.095 38.100 38.000 0.010 0.000 1.071 8 I HN 0.318 nan 8.210 nan 0.000 0.419 9 I N 0.386 120.861 120.570 -0.159 0.000 2.509 9 I HA 0.148 4.318 4.170 -0.001 0.000 0.293 9 I C -0.116 175.776 176.117 -0.374 0.000 1.020 9 I CA -0.439 60.628 61.300 -0.389 0.000 1.088 9 I CB 1.801 39.339 38.000 -0.771 0.000 1.267 9 I HN 0.008 nan 8.210 nan 0.000 0.430 10 N N 4.514 123.015 118.700 -0.331 0.000 2.482 10 N HA 0.130 4.869 4.740 -0.001 0.000 0.242 10 N C 0.297 175.669 175.510 -0.230 0.000 1.100 10 N CA -0.360 52.574 53.050 -0.194 0.000 0.946 10 N CB 0.529 38.939 38.487 -0.128 0.000 1.227 10 N HN 0.575 nan 8.380 nan 0.000 0.508 11 W N 1.294 122.561 121.300 -0.055 0.000 2.519 11 W HA -0.101 4.558 4.660 -0.001 0.000 0.266 11 W C 2.653 179.141 176.519 -0.052 0.000 1.253 11 W CA 0.579 57.882 57.345 -0.070 0.000 1.274 11 W CB 0.224 29.633 29.460 -0.084 0.000 1.114 11 W HN 0.582 nan 8.180 nan 0.000 0.596 12 T N -2.121 112.517 114.554 0.139 0.000 2.995 12 T HA -0.130 4.219 4.350 -0.001 0.000 0.269 12 T C 1.591 176.319 174.700 0.046 0.000 1.091 12 T CA 1.118 63.271 62.100 0.088 0.000 1.128 12 T CB -0.240 68.662 68.868 0.056 0.000 0.891 12 T HN 0.142 nan 8.240 nan 0.000 0.492 13 I N -0.289 120.280 120.570 -0.000 0.000 2.429 13 I HA 0.102 4.272 4.170 -0.001 0.000 0.247 13 I C 2.293 178.391 176.117 -0.031 0.000 1.099 13 I CA 0.512 61.794 61.300 -0.030 0.000 1.422 13 I CB -0.177 37.778 38.000 -0.076 0.000 1.112 13 I HN 0.247 nan 8.210 nan 0.000 0.430 14 L N 1.098 122.273 121.223 -0.079 0.000 2.093 14 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 14 L C 1.846 178.771 176.870 0.092 0.000 1.085 14 L CA 1.902 56.687 54.840 -0.092 0.000 0.755 14 L CB -0.970 40.857 42.059 -0.388 0.000 0.904 14 L HN 0.194 nan 8.230 nan 0.000 0.435 15 N N -0.816 118.003 118.700 0.198 0.000 2.149 15 N HA -0.236 4.503 4.740 -0.001 0.000 0.188 15 N C 1.546 177.129 175.510 0.121 0.000 1.019 15 N CA 1.166 54.334 53.050 0.196 0.000 0.857 15 N CB 0.023 38.612 38.487 0.171 0.000 0.997 15 N HN 0.357 nan 8.380 nan 0.000 0.426 16 E N 0.308 120.562 120.200 0.090 0.000 2.208 16 E HA -0.020 4.330 4.350 -0.001 0.000 0.193 16 E C 1.598 178.260 176.600 0.104 0.000 0.988 16 E CA 0.527 56.974 56.400 0.077 0.000 0.828 16 E CB 0.191 29.923 29.700 0.053 0.000 0.763 16 E HN 0.318 nan 8.360 nan 0.000 0.478 17 I N 0.115 120.749 120.570 0.106 0.000 2.480 17 I HA -0.123 4.047 4.170 -0.001 0.000 0.251 17 I C 2.014 178.266 176.117 0.225 0.000 1.124 17 I CA 0.890 62.285 61.300 0.158 0.000 1.444 17 I CB -0.528 37.494 38.000 0.037 0.000 1.098 17 I HN 0.179 nan 8.210 nan 0.000 0.428 18 I N 0.428 121.103 120.570 0.174 0.000 2.439 18 I HA -0.208 3.962 4.170 -0.001 0.000 0.251 18 I C 2.506 178.721 176.117 0.165 0.000 1.139 18 I CA 0.737 62.150 61.300 0.190 0.000 1.438 18 I CB -0.198 37.909 38.000 0.179 0.000 1.085 18 I HN 0.097 nan 8.210 nan 0.000 0.427 19 S N 0.626 116.404 115.700 0.130 0.000 2.407 19 S HA -0.189 4.281 4.470 -0.001 0.000 0.235 19 S C 1.724 176.376 174.600 0.087 0.000 1.036 19 S CA 1.510 59.764 58.200 0.089 0.000 1.013 19 S CB -0.230 63.011 63.200 0.068 0.000 0.820 19 S HN 0.402 nan 8.310 nan 0.000 0.476 20 M N 0.637 120.315 119.600 0.130 0.000 2.505 20 M HA 0.101 4.580 4.480 -0.001 0.000 0.230 20 M C 0.492 176.843 176.300 0.084 0.000 1.153 20 M CA 0.155 55.487 55.300 0.053 0.000 0.997 20 M CB 0.145 32.725 32.600 -0.034 0.000 1.606 20 M HN -0.047 nan 8.290 nan 0.000 0.481 21 D N 0.794 121.300 120.400 0.176 0.000 2.317 21 D HA -0.099 4.541 4.640 -0.001 0.000 0.211 21 D C 1.332 177.686 176.300 0.091 0.000 0.966 21 D CA 0.822 54.934 54.000 0.185 0.000 0.876 21 D CB 0.049 40.962 40.800 0.188 0.000 0.927 21 D HN 0.267 nan 8.370 nan 0.000 0.519 22 D N 0.587 121.020 120.400 0.054 0.000 2.133 22 D HA -0.152 4.488 4.640 -0.001 0.000 0.195 22 D C 0.887 177.194 176.300 0.012 0.000 0.997 22 D CA 1.177 55.193 54.000 0.027 0.000 0.840 22 D CB -0.165 40.644 40.800 0.015 0.000 0.947 22 D HN 0.280 nan 8.370 nan 0.000 0.452 23 D N -0.836 119.557 120.400 -0.011 0.000 2.369 23 D HA 0.067 4.706 4.640 -0.001 0.000 0.211 23 D C -0.462 175.822 176.300 -0.026 0.000 1.077 23 D CA 0.068 54.053 54.000 -0.026 0.000 0.842 23 D CB 0.671 41.440 40.800 -0.052 0.000 0.947 23 D HN -0.073 nan 8.370 nan 0.000 0.509 24 D N -0.622 119.777 120.400 -0.002 0.000 2.319 24 D HA 0.076 4.716 4.640 -0.001 0.000 0.237 24 D C 0.552 176.926 176.300 0.124 0.000 1.353 24 D CA -0.095 53.925 54.000 0.033 0.000 0.992 24 D CB 1.244 42.010 40.800 -0.057 0.000 1.368 24 D HN -0.221 nan 8.370 nan 0.000 0.564 25 S N 2.106 117.868 115.700 0.104 0.000 2.368 25 S HA -0.152 4.317 4.470 -0.001 0.000 0.225 25 S C 0.787 175.479 174.600 0.153 0.000 1.030 25 S CA 1.242 59.509 58.200 0.111 0.000 0.999 25 S CB 0.116 63.364 63.200 0.079 0.000 0.844 25 S HN 0.422 nan 8.310 nan 0.000 0.459 26 D N -0.132 120.364 120.400 0.160 0.000 2.587 26 D HA 0.243 4.883 4.640 -0.001 0.000 0.233 26 D C 0.530 176.950 176.300 0.200 0.000 1.213 26 D CA -0.178 53.919 54.000 0.162 0.000 0.827 26 D CB 0.162 41.032 40.800 0.118 0.000 1.006 26 D HN 0.324 nan 8.370 nan 0.000 0.490 27 F N 1.311 121.309 119.950 0.080 0.000 2.059 27 F HA -0.124 4.402 4.527 -0.001 0.000 0.289 27 F C 2.457 178.300 175.800 0.071 0.000 1.128 27 F CA 1.502 59.541 58.000 0.064 0.000 1.181 27 F CB -0.743 38.290 39.000 0.056 0.000 1.012 27 F HN 0.054 nan 8.300 nan 0.000 0.473 28 S N 0.404 116.004 115.700 -0.165 0.000 2.382 28 S HA -0.254 4.215 4.470 -0.001 0.000 0.228 28 S C 2.222 176.715 174.600 -0.179 0.000 1.027 28 S CA 1.407 59.449 58.200 -0.263 0.000 0.991 28 S CB -0.940 62.308 63.200 0.080 0.000 0.823 28 S HN 0.510 nan 8.310 nan 0.000 0.469 29 K N 1.485 121.890 120.400 0.008 0.000 2.209 29 K HA -0.038 4.281 4.320 -0.001 0.000 0.204 29 K C 2.095 178.618 176.600 -0.129 0.000 1.048 29 K CA 1.220 57.427 56.287 -0.132 0.000 0.940 29 K CB -0.817 31.762 32.500 0.132 0.000 0.729 29 K HN 0.538 nan 8.250 nan 0.000 0.451 30 G N 1.181 109.925 108.800 -0.093 0.000 2.408 30 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.215 30 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.215 30 G C 1.577 176.413 174.900 -0.106 0.000 1.156 30 G CA 0.068 45.130 45.100 -0.063 0.000 0.793 30 G HN 0.153 nan 8.290 nan 0.000 0.535 31 L N 0.247 121.339 121.223 -0.219 0.000 1.994 31 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 31 L C 2.871 179.681 176.870 -0.100 0.000 1.071 31 L CA 0.961 55.684 54.840 -0.195 0.000 0.745 31 L CB -0.480 41.373 42.059 -0.342 0.000 0.892 31 L HN 0.177 nan 8.230 nan 0.000 0.431 32 I N -0.024 120.453 120.570 -0.156 0.000 2.145 32 I HA -0.369 3.800 4.170 -0.001 0.000 0.244 32 I C 2.421 178.541 176.117 0.004 0.000 1.075 32 I CA 1.755 62.999 61.300 -0.094 0.000 1.332 32 I CB -0.238 37.583 38.000 -0.298 0.000 1.033 32 I HN 0.230 nan 8.210 nan 0.000 0.410 33 I N -0.153 120.388 120.570 -0.048 0.000 2.546 33 I HA -0.246 3.924 4.170 -0.001 0.000 0.255 33 I C 2.604 178.725 176.117 0.006 0.000 1.163 33 I CA 0.897 62.187 61.300 -0.016 0.000 1.457 33 I CB -0.209 37.777 38.000 -0.024 0.000 1.092 33 I HN 0.337 nan 8.210 nan 0.000 0.434 34 Q N 0.591 120.399 119.800 0.013 0.000 2.049 34 Q HA -0.239 4.100 4.340 -0.001 0.000 0.198 34 Q C 2.255 178.279 176.000 0.039 0.000 0.971 34 Q CA 1.685 57.502 55.803 0.024 0.000 0.833 34 Q CB -0.111 28.641 28.738 0.024 0.000 0.896 34 Q HN 0.442 nan 8.270 nan 0.000 0.434 35 F N 1.166 121.087 119.950 -0.047 0.000 2.126 35 F HA -0.190 4.337 4.527 -0.001 0.000 0.299 35 F C 1.768 177.583 175.800 0.024 0.000 1.096 35 F CA 1.347 59.320 58.000 -0.044 0.000 1.255 35 F CB -0.290 38.669 39.000 -0.067 0.000 0.997 35 F HN 0.068 nan 8.300 nan 0.000 0.479 36 I N 0.232 120.709 120.570 -0.155 0.000 2.335 36 I HA -0.300 3.870 4.170 -0.001 0.000 0.251 36 I C 2.019 178.097 176.117 -0.065 0.000 1.129 36 I CA 2.010 63.298 61.300 -0.021 0.000 1.402 36 I CB -0.541 37.504 38.000 0.076 0.000 1.069 36 I HN 0.222 nan 8.210 nan 0.000 0.424 37 D N 0.005 120.346 120.400 -0.099 0.000 2.183 37 D HA -0.156 4.484 4.640 -0.001 0.000 0.205 37 D C 2.243 178.445 176.300 -0.164 0.000 0.962 37 D CA 0.914 54.861 54.000 -0.089 0.000 0.849 37 D CB 0.174 40.949 40.800 -0.042 0.000 0.978 37 D HN 0.234 nan 8.370 nan 0.000 0.488 38 Q N -0.064 119.624 119.800 -0.187 0.000 2.050 38 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 38 Q C 2.243 178.036 176.000 -0.344 0.000 0.980 38 Q CA 1.498 57.215 55.803 -0.145 0.000 0.840 38 Q CB -0.198 28.565 28.738 0.041 0.000 0.898 38 Q HN 0.343 nan 8.270 nan 0.000 0.424 39 A N 0.787 123.167 122.820 -0.733 0.000 1.883 39 A HA -0.302 4.018 4.320 -0.001 0.000 0.217 39 A C 1.949 178.855 177.584 -1.130 0.000 1.186 39 A CA 1.821 53.132 52.037 -1.210 0.000 0.624 39 A CB -0.652 17.210 19.000 -1.897 0.000 0.822 39 A HN 0.372 nan 8.150 nan 0.000 0.444 40 Q N -1.196 118.211 119.800 -0.654 0.000 2.170 40 Q HA -0.122 4.217 4.340 -0.001 0.000 0.203 40 Q C 2.101 177.990 176.000 -0.186 0.000 0.976 40 Q CA 1.956 57.602 55.803 -0.262 0.000 0.858 40 Q CB -0.216 28.501 28.738 -0.036 0.000 0.907 40 Q HN 0.718 nan 8.270 nan 0.000 0.433 41 T N -0.644 113.777 114.554 -0.221 0.000 2.896 41 T HA -0.117 4.233 4.350 -0.001 0.000 0.263 41 T C 2.008 176.617 174.700 -0.153 0.000 1.050 41 T CA 1.560 63.572 62.100 -0.147 0.000 1.140 41 T CB -0.300 68.486 68.868 -0.137 0.000 0.877 41 T HN 0.556 nan 8.240 nan 0.000 0.457 42 T N 0.491 114.906 114.554 -0.233 0.000 2.896 42 T HA -0.012 4.337 4.350 -0.001 0.000 0.263 42 T C 1.697 176.356 174.700 -0.068 0.000 1.050 42 T CA 0.482 62.479 62.100 -0.171 0.000 1.140 42 T CB -0.627 68.156 68.868 -0.141 0.000 0.877 42 T HN 0.135 nan 8.240 nan 0.000 0.457 43 F N 2.715 122.590 119.950 -0.125 0.000 2.120 43 F HA 0.115 4.641 4.527 -0.001 0.000 0.300 43 F C 2.990 178.744 175.800 -0.077 0.000 1.095 43 F CA 0.332 58.266 58.000 -0.111 0.000 1.249 43 F CB -1.440 37.473 39.000 -0.146 0.000 0.995 43 F HN 0.360 nan 8.300 nan 0.000 0.480 44 A N -0.708 122.177 122.820 0.108 0.000 1.969 44 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 44 A C 2.159 179.753 177.584 0.016 0.000 1.169 44 A CA 1.234 53.300 52.037 0.048 0.000 0.635 44 A CB -0.648 18.363 19.000 0.018 0.000 0.810 44 A HN 0.455 nan 8.150 nan 0.000 0.445 45 Q N -0.979 118.817 119.800 -0.006 0.000 2.123 45 Q HA -0.050 4.289 4.340 -0.001 0.000 0.199 45 Q C 2.123 178.120 176.000 -0.005 0.000 0.966 45 Q CA 1.398 57.187 55.803 -0.023 0.000 0.845 45 Q CB -0.234 28.468 28.738 -0.060 0.000 0.907 45 Q HN 0.710 nan 8.270 nan 0.000 0.439 46 M N 0.059 119.673 119.600 0.023 0.000 2.175 46 M HA -0.195 4.285 4.480 -0.001 0.000 0.264 46 M C 2.184 178.493 176.300 0.015 0.000 1.063 46 M CA 1.258 56.575 55.300 0.029 0.000 1.119 46 M CB -0.098 32.544 32.600 0.070 0.000 1.377 46 M HN 0.076 nan 8.290 nan 0.000 0.415 47 Q N 0.629 120.442 119.800 0.022 0.000 2.172 47 Q HA -0.085 4.255 4.340 -0.001 0.000 0.200 47 Q C 1.842 177.842 176.000 -0.000 0.000 0.964 47 Q CA 1.583 57.389 55.803 0.005 0.000 0.855 47 Q CB -0.146 28.598 28.738 0.010 0.000 0.918 47 Q HN 0.307 nan 8.270 nan 0.000 0.444 48 R N -0.876 119.624 120.500 -0.000 0.000 2.148 48 R HA -0.107 4.232 4.340 -0.001 0.000 0.227 48 R C 1.937 178.233 176.300 -0.007 0.000 1.103 48 R CA 1.311 57.408 56.100 -0.006 0.000 0.983 48 R CB 0.136 30.430 30.300 -0.010 0.000 0.874 48 R HN 0.250 nan 8.270 nan 0.000 0.451 49 Q N -0.383 119.412 119.800 -0.007 0.000 2.123 49 Q HA -0.025 4.315 4.340 -0.001 0.000 0.196 49 Q C 1.640 177.636 176.000 -0.006 0.000 0.958 49 Q CA 0.838 56.636 55.803 -0.008 0.000 0.841 49 Q CB 0.057 28.790 28.738 -0.009 0.000 0.915 49 Q HN 0.146 nan 8.270 nan 0.000 0.455 50 L N 1.129 122.348 121.223 -0.007 0.000 2.081 50 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 50 L C 1.282 178.149 176.870 -0.005 0.000 1.080 50 L CA 1.887 56.723 54.840 -0.007 0.000 0.754 50 L CB -0.795 41.256 42.059 -0.013 0.000 0.893 50 L HN 0.284 nan 8.230 nan 0.000 0.433 51 D N -1.798 118.599 120.400 -0.005 0.000 2.354 51 D HA 0.093 4.732 4.640 -0.001 0.000 0.209 51 D C 1.601 177.899 176.300 -0.003 0.000 1.015 51 D CA 0.963 54.960 54.000 -0.004 0.000 0.867 51 D CB 0.558 41.356 40.800 -0.004 0.000 0.933 51 D HN 0.367 nan 8.370 nan 0.000 0.520 52 G N 0.252 109.050 108.800 -0.004 0.000 2.665 52 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.204 52 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.204 52 G C 0.999 175.897 174.900 -0.004 0.000 1.883 52 G CA -0.048 45.050 45.100 -0.004 0.000 0.734 52 G HN 0.104 nan 8.290 nan 0.000 0.811 53 E N 0.409 120.606 120.200 -0.006 0.000 2.153 53 E HA -0.087 4.263 4.350 -0.001 0.000 0.194 53 E C 0.196 176.794 176.600 -0.003 0.000 0.988 53 E CA 0.894 57.291 56.400 -0.006 0.000 0.811 53 E CB -0.166 29.528 29.700 -0.009 0.000 0.746 53 E HN 0.346 nan 8.360 nan 0.000 0.466 54 K N 0.901 121.299 120.400 -0.002 0.000 3.077 54 K HA -0.196 4.124 4.320 -0.001 0.000 0.264 54 K C -0.609 175.991 176.600 0.001 0.000 1.008 54 K CA 0.552 56.840 56.287 0.002 0.000 0.740 54 K CB -1.690 30.815 32.500 0.007 0.000 1.273 54 K HN 0.140 nan 8.250 nan 0.000 0.477 55 N N 1.453 120.150 118.700 -0.005 0.000 2.420 55 N HA 0.153 4.892 4.740 -0.001 0.000 0.249 55 N C 0.785 176.287 175.510 -0.013 0.000 1.033 55 N CA -0.260 52.784 53.050 -0.010 0.000 0.944 55 N CB 0.689 39.168 38.487 -0.013 0.000 1.113 55 N HN 0.208 nan 8.380 nan 0.000 0.502 56 L N 2.040 123.252 121.223 -0.017 0.000 2.362 56 L HA -0.101 4.239 4.340 -0.001 0.000 0.219 56 L C 1.647 178.496 176.870 -0.034 0.000 1.134 56 L CA 0.906 55.730 54.840 -0.027 0.000 0.807 56 L CB -0.391 41.642 42.059 -0.043 0.000 0.927 56 L HN 0.502 nan 8.230 nan 0.000 0.447 57 T N -1.766 112.769 114.554 -0.032 0.000 2.851 57 T HA -0.097 4.253 4.350 -0.001 0.000 0.262 57 T C 1.744 176.431 174.700 -0.020 0.000 1.043 57 T CA 0.592 62.673 62.100 -0.031 0.000 1.140 57 T CB -0.055 68.794 68.868 -0.031 0.000 0.872 57 T HN 0.155 nan 8.240 nan 0.000 0.446 58 E N 1.605 121.795 120.200 -0.018 0.000 2.033 58 E HA -0.085 4.265 4.350 -0.001 0.000 0.199 58 E C 2.211 178.808 176.600 -0.005 0.000 1.011 58 E CA 1.079 57.471 56.400 -0.013 0.000 0.815 58 E CB -0.694 28.996 29.700 -0.016 0.000 0.755 58 E HN 0.467 nan 8.360 nan 0.000 0.451 59 L N 1.016 122.234 121.223 -0.008 0.000 2.265 59 L HA -0.179 4.161 4.340 -0.001 0.000 0.215 59 L C 2.227 179.098 176.870 0.001 0.000 1.117 59 L CA 0.957 55.794 54.840 -0.004 0.000 0.782 59 L CB -0.347 41.704 42.059 -0.014 0.000 0.914 59 L HN 0.063 nan 8.230 nan 0.000 0.441 60 D N 0.213 120.611 120.400 -0.005 0.000 2.103 60 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 60 D C 1.880 178.211 176.300 0.052 0.000 0.978 60 D CA 1.093 55.094 54.000 0.002 0.000 0.829 60 D CB 0.049 40.834 40.800 -0.025 0.000 0.981 60 D HN 0.202 nan 8.370 nan 0.000 0.464 61 N N 0.378 119.108 118.700 0.050 0.000 2.120 61 N HA -0.095 4.644 4.740 -0.001 0.000 0.188 61 N C 2.191 177.790 175.510 0.148 0.000 1.024 61 N CA 0.496 53.608 53.050 0.104 0.000 0.852 61 N CB -0.402 38.115 38.487 0.051 0.000 1.003 61 N HN 0.292 nan 8.380 nan 0.000 0.424 62 L N 0.446 121.719 121.223 0.083 0.000 2.046 62 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 62 L C 2.457 179.401 176.870 0.124 0.000 1.077 62 L CA 1.374 56.267 54.840 0.089 0.000 0.747 62 L CB -0.848 41.232 42.059 0.035 0.000 0.896 62 L HN 0.212 nan 8.230 nan 0.000 0.432 63 G N -1.452 107.400 108.800 0.087 0.000 2.448 63 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.219 63 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.219 63 G C 1.360 176.302 174.900 0.070 0.000 1.127 63 G CA 0.964 46.103 45.100 0.065 0.000 0.766 63 G HN 0.433 nan 8.290 nan 0.000 0.552 64 H N -0.335 118.759 119.070 0.040 0.000 2.363 64 H HA 0.012 4.568 4.556 -0.000 0.000 0.301 64 H C 2.006 177.365 175.328 0.050 0.000 1.074 64 H CA 1.362 57.428 56.048 0.030 0.000 1.354 64 H CB -0.452 29.329 29.762 0.031 0.000 1.397 64 H HN 0.272 nan 8.280 nan 0.000 0.516 65 F N 0.163 119.967 119.950 -0.243 0.000 2.046 65 F HA -0.196 4.331 4.527 -0.001 0.000 0.297 65 F C 2.150 177.838 175.800 -0.186 0.000 1.123 65 F CA 1.444 59.303 58.000 -0.235 0.000 1.199 65 F CB -0.556 38.379 39.000 -0.108 0.000 0.972 65 F HN 0.286 nan 8.300 nan 0.000 0.474 66 L N 1.208 122.315 121.223 -0.194 0.000 2.191 66 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 66 L C 2.329 179.080 176.870 -0.199 0.000 1.103 66 L CA 1.724 56.425 54.840 -0.232 0.000 0.769 66 L CB -1.130 40.904 42.059 -0.043 0.000 0.908 66 L HN 0.283 nan 8.230 nan 0.000 0.438 67 K N -1.228 119.061 120.400 -0.185 0.000 2.103 67 K HA -0.071 4.249 4.320 -0.001 0.000 0.204 67 K C 1.940 178.412 176.600 -0.213 0.000 1.052 67 K CA 1.109 57.309 56.287 -0.146 0.000 0.945 67 K CB -0.295 32.150 32.500 -0.092 0.000 0.722 67 K HN 0.402 nan 8.250 nan 0.000 0.443 68 G N 0.302 108.906 108.800 -0.327 0.000 2.394 68 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.214 68 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.214 68 G C 1.456 176.168 174.900 -0.313 0.000 1.176 68 G CA 0.789 45.705 45.100 -0.307 0.000 0.786 68 G HN 0.310 nan 8.290 nan 0.000 0.533 69 S N 1.417 116.864 115.700 -0.421 0.000 2.359 69 S HA -0.224 4.246 4.470 -0.001 0.000 0.222 69 S C 2.818 177.162 174.600 -0.426 0.000 1.038 69 S CA 2.164 60.145 58.200 -0.366 0.000 1.051 69 S CB -0.619 62.391 63.200 -0.318 0.000 0.944 69 S HN 0.651 nan 8.310 nan 0.000 0.433 70 S N 2.657 118.096 115.700 -0.436 0.000 2.368 70 S HA -0.014 4.455 4.470 -0.001 0.000 0.225 70 S C 2.080 176.450 174.600 -0.383 0.000 1.030 70 S CA 0.963 58.815 58.200 -0.579 0.000 0.999 70 S CB -0.797 62.230 63.200 -0.288 0.000 0.844 70 S HN 0.557 nan 8.310 nan 0.000 0.459 71 A N 1.879 124.549 122.820 -0.251 0.000 2.019 71 A HA 0.319 4.638 4.320 -0.001 0.000 0.219 71 A C 2.425 179.897 177.584 -0.187 0.000 1.164 71 A CA 1.567 53.497 52.037 -0.178 0.000 0.644 71 A CB -1.234 17.692 19.000 -0.123 0.000 0.805 71 A HN 0.819 nan 8.150 nan 0.000 0.449 72 A N -0.506 122.181 122.820 -0.221 0.000 1.968 72 A HA 0.131 4.451 4.320 -0.001 0.000 0.217 72 A C 1.864 179.321 177.584 -0.211 0.000 1.169 72 A CA 1.170 53.095 52.037 -0.186 0.000 0.638 72 A CB -0.348 18.545 19.000 -0.179 0.000 0.812 72 A HN 0.455 nan 8.150 nan 0.000 0.446 73 L N -1.286 119.755 121.223 -0.303 0.000 2.592 73 L HA 0.239 4.578 4.340 -0.001 0.000 0.227 73 L C 1.487 178.166 176.870 -0.318 0.000 1.127 73 L CA 0.481 55.128 54.840 -0.321 0.000 0.884 73 L CB -0.111 41.690 42.059 -0.431 0.000 1.065 73 L HN 0.558 nan 8.230 nan 0.000 0.457 74 G N 0.898 109.531 108.800 -0.278 0.000 2.136 74 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.242 74 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.242 74 G C 0.181 174.918 174.900 -0.272 0.000 0.989 74 G CA -0.308 44.634 45.100 -0.263 0.000 0.682 74 G HN 0.258 nan 8.290 nan 0.000 0.522 75 L N 1.203 122.262 121.223 -0.273 0.000 2.422 75 L HA 0.250 4.590 4.340 -0.001 0.000 0.256 75 L C 1.950 178.752 176.870 -0.113 0.000 1.202 75 L CA 0.148 54.861 54.840 -0.211 0.000 1.119 75 L CB 0.371 42.269 42.059 -0.270 0.000 1.383 75 L HN 0.575 nan 8.230 nan 0.000 0.411 76 Q N 0.441 120.191 119.800 -0.084 0.000 2.389 76 Q HA -0.041 4.299 4.340 -0.001 0.000 0.204 76 Q C 1.581 177.613 176.000 0.054 0.000 0.944 76 Q CA 0.524 56.314 55.803 -0.021 0.000 0.908 76 Q CB 0.149 28.866 28.738 -0.036 0.000 1.002 76 Q HN 0.527 nan 8.270 nan 0.000 0.493 77 R N 0.424 120.950 120.500 0.044 0.000 2.140 77 R HA 0.174 4.513 4.340 -0.001 0.000 0.213 77 R C 2.147 178.569 176.300 0.203 0.000 1.059 77 R CA 0.759 56.914 56.100 0.092 0.000 1.000 77 R CB 0.032 30.352 30.300 0.033 0.000 0.910 77 R HN 0.288 nan 8.270 nan 0.000 0.455 78 I N 0.645 121.315 120.570 0.167 0.000 2.252 78 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 78 I C 2.531 178.759 176.117 0.186 0.000 1.102 78 I CA 1.170 62.598 61.300 0.213 0.000 1.385 78 I CB -0.391 37.748 38.000 0.233 0.000 1.064 78 I HN 0.160 nan 8.210 nan 0.000 0.414 79 A N 0.240 123.135 122.820 0.125 0.000 1.898 79 A HA -0.265 4.055 4.320 -0.001 0.000 0.216 79 A C 2.121 179.794 177.584 0.149 0.000 1.181 79 A CA 1.344 53.431 52.037 0.083 0.000 0.620 79 A CB -1.182 17.834 19.000 0.026 0.000 0.819 79 A HN 0.644 nan 8.150 nan 0.000 0.442 80 W N 0.739 122.051 121.300 0.020 0.000 2.338 80 W HA -0.216 4.444 4.660 -0.000 0.000 0.304 80 W C 1.919 178.479 176.519 0.069 0.000 1.212 80 W CA 2.525 59.893 57.345 0.038 0.000 1.264 80 W CB -0.186 29.297 29.460 0.039 0.000 1.142 80 W HN 0.118 nan 8.180 nan 0.000 0.512 81 V N -0.144 120.002 119.914 0.386 0.000 2.427 81 V HA -0.340 3.780 4.120 -0.001 0.000 0.248 81 V C 2.268 178.350 176.094 -0.021 0.000 1.051 81 V CA 1.800 64.223 62.300 0.204 0.000 1.048 81 V CB -1.312 30.706 31.823 0.325 0.000 0.666 81 V HN 0.349 nan 8.190 nan 0.000 0.456 82 C N -0.180 119.138 119.300 0.030 0.000 2.425 82 C HA -0.156 4.303 4.460 -0.001 0.000 0.277 82 C C 2.760 177.707 174.990 -0.073 0.000 1.280 82 C CA 1.279 60.292 59.018 -0.007 0.000 1.744 82 C CB -0.829 26.927 27.740 0.026 0.000 1.989 82 C HN 0.675 nan 8.230 nan 0.000 0.491 83 E N 0.520 120.652 120.200 -0.113 0.000 2.110 83 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 83 E C 2.332 178.787 176.600 -0.243 0.000 0.988 83 E CA 0.985 57.286 56.400 -0.164 0.000 0.804 83 E CB 0.045 29.627 29.700 -0.197 0.000 0.745 83 E HN 0.512 nan 8.360 nan 0.000 0.458 84 R N 0.197 120.486 120.500 -0.352 0.000 2.073 84 R HA -0.058 4.282 4.340 -0.001 0.000 0.229 84 R C 2.447 178.607 176.300 -0.235 0.000 1.120 84 R CA 0.807 56.704 56.100 -0.339 0.000 0.967 84 R CB -0.672 29.409 30.300 -0.365 0.000 0.862 84 R HN 0.346 nan 8.270 nan 0.000 0.436 85 I N 1.537 121.980 120.570 -0.213 0.000 2.264 85 I HA -0.322 3.847 4.170 -0.001 0.000 0.248 85 I C 2.595 178.646 176.117 -0.109 0.000 1.111 85 I CA 1.463 62.665 61.300 -0.163 0.000 1.382 85 I CB -0.272 37.658 38.000 -0.117 0.000 1.060 85 I HN 0.247 nan 8.210 nan 0.000 0.418 86 Q N 0.521 120.264 119.800 -0.094 0.000 1.993 86 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 86 Q C 1.985 177.927 176.000 -0.097 0.000 0.984 86 Q CA 1.899 57.660 55.803 -0.070 0.000 0.837 86 Q CB -0.327 28.385 28.738 -0.044 0.000 0.902 86 Q HN 0.600 nan 8.270 nan 0.000 0.423 87 N N 0.321 118.947 118.700 -0.123 0.000 2.205 87 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 87 N C 1.832 177.253 175.510 -0.149 0.000 1.015 87 N CA 0.582 53.550 53.050 -0.137 0.000 0.862 87 N CB -0.037 38.358 38.487 -0.153 0.000 0.986 87 N HN 0.147 nan 8.380 nan 0.000 0.429 88 L N -0.036 121.114 121.223 -0.122 0.000 2.141 88 L HA -0.040 4.300 4.340 -0.001 0.000 0.209 88 L C 2.428 179.257 176.870 -0.069 0.000 1.094 88 L CA 0.772 55.584 54.840 -0.047 0.000 0.763 88 L CB -0.391 41.655 42.059 -0.021 0.000 0.908 88 L HN 0.254 nan 8.230 nan 0.000 0.437 89 G N -0.658 108.086 108.800 -0.093 0.000 2.572 89 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.216 89 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.216 89 G C 1.619 176.428 174.900 -0.151 0.000 1.133 89 G CA -0.039 45.002 45.100 -0.098 0.000 0.791 89 G HN 0.285 nan 8.290 nan 0.000 0.538 90 R N -0.129 120.270 120.500 -0.168 0.000 2.334 90 R HA 0.194 4.533 4.340 -0.001 0.000 0.216 90 R C 0.420 176.575 176.300 -0.241 0.000 0.905 90 R CA -0.160 55.838 56.100 -0.170 0.000 1.064 90 R CB 0.120 30.345 30.300 -0.124 0.000 1.046 90 R HN 0.162 nan 8.270 nan 0.000 0.508 91 K N 0.156 120.320 120.400 -0.394 0.000 3.071 91 K HA -0.200 4.120 4.320 -0.001 0.000 0.262 91 K C 0.454 176.873 176.600 -0.302 0.000 0.977 91 K CA 0.540 56.499 56.287 -0.546 0.000 0.721 91 K CB -0.518 31.612 32.500 -0.617 0.000 1.293 91 K HN 0.175 nan 8.250 nan 0.000 0.475 92 M N -0.437 118.991 119.600 -0.287 0.000 2.421 92 M HA 0.125 4.604 4.480 -0.001 0.000 0.258 92 M C 0.197 176.324 176.300 -0.289 0.000 1.122 92 M CA 0.917 56.104 55.300 -0.189 0.000 1.078 92 M CB 0.151 32.687 32.600 -0.106 0.000 1.380 92 M HN 0.163 nan 8.290 nan 0.000 0.499 93 E N -0.902 119.040 120.200 -0.429 0.000 2.312 93 E HA 0.347 4.696 4.350 -0.001 0.000 0.267 93 E C -0.647 175.710 176.600 -0.404 0.000 0.894 93 E CA -0.296 55.900 56.400 -0.340 0.000 0.773 93 E CB 1.634 31.223 29.700 -0.185 0.000 1.241 93 E HN 0.229 nan 8.360 nan 0.000 0.432 94 H N 0.306 119.528 119.070 0.254 0.000 3.230 94 H HA 0.217 4.773 4.556 -0.001 0.000 0.259 94 H C -0.789 174.705 175.328 0.277 0.000 1.195 94 H CA -0.249 55.970 56.048 0.285 0.000 1.112 94 H CB 0.388 30.308 29.762 0.264 0.000 1.638 94 H HN 0.400 nan 8.280 nan 0.000 0.624 95 F N -1.696 118.342 119.950 0.146 0.000 2.685 95 F HA 0.638 5.165 4.527 -0.001 0.000 0.315 95 F C -2.106 173.813 175.800 0.199 0.000 1.126 95 F CA -1.778 56.297 58.000 0.126 0.000 0.950 95 F CB 1.711 40.766 39.000 0.093 0.000 1.360 95 F HN -0.173 nan 8.300 nan 0.000 0.469 96 F N 2.202 122.097 119.950 -0.093 0.000 2.574 96 F HA 0.728 5.255 4.527 -0.001 0.000 0.313 96 F C -2.798 173.071 175.800 0.114 0.000 1.130 96 F CA -2.539 55.365 58.000 -0.161 0.000 0.936 96 F CB 2.121 41.058 39.000 -0.106 0.000 1.219 96 F HN 0.313 nan 8.300 nan 0.000 0.445 97 P HA 0.155 nan 4.420 nan 0.000 0.271 97 P C -1.006 176.216 177.300 -0.130 0.000 1.233 97 P CA -0.081 62.896 63.100 -0.204 0.000 0.789 97 P CB 0.564 32.129 31.700 -0.226 0.000 0.951 98 N N 0.111 118.809 118.700 -0.002 0.000 2.445 98 N HA 0.059 4.799 4.740 -0.001 0.000 0.264 98 N C 1.199 176.729 175.510 0.034 0.000 1.227 98 N CA -0.494 52.584 53.050 0.048 0.000 0.963 98 N CB 0.517 39.033 38.487 0.048 0.000 1.188 98 N HN 0.344 nan 8.380 nan 0.000 0.491 99 K N 0.072 120.513 120.400 0.068 0.000 2.063 99 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 99 K C 1.402 178.022 176.600 0.032 0.000 1.048 99 K CA 1.598 57.925 56.287 0.066 0.000 0.928 99 K CB -0.055 32.487 32.500 0.070 0.000 0.713 99 K HN 0.555 nan 8.250 nan 0.000 0.442 100 T N 0.618 115.186 114.554 0.024 0.000 2.720 100 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 100 T C 1.625 176.324 174.700 -0.002 0.000 1.037 100 T CA 1.643 63.750 62.100 0.012 0.000 1.144 100 T CB -0.198 68.678 68.868 0.012 0.000 0.864 100 T HN 0.428 nan 8.240 nan 0.000 0.444 101 E N 0.109 120.305 120.200 -0.007 0.000 2.077 101 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 101 E C 1.956 178.529 176.600 -0.045 0.000 0.989 101 E CA 0.862 57.250 56.400 -0.021 0.000 0.800 101 E CB -0.043 29.646 29.700 -0.018 0.000 0.746 101 E HN 0.195 nan 8.360 nan 0.000 0.452 102 L N 0.212 121.404 121.223 -0.051 0.000 2.044 102 L HA -0.101 4.239 4.340 -0.001 0.000 0.205 102 L C 2.417 179.249 176.870 -0.063 0.000 1.075 102 L CA 0.979 55.769 54.840 -0.083 0.000 0.747 102 L CB -0.827 41.201 42.059 -0.051 0.000 0.903 102 L HN 0.089 nan 8.230 nan 0.000 0.435 103 V N -0.046 119.855 119.914 -0.022 0.000 2.688 103 V HA -0.254 3.865 4.120 -0.001 0.000 0.256 103 V C 2.216 178.297 176.094 -0.021 0.000 1.084 103 V CA 1.350 63.643 62.300 -0.012 0.000 1.103 103 V CB -0.675 31.152 31.823 0.007 0.000 0.688 103 V HN 0.536 nan 8.190 nan 0.000 0.480 104 N N 0.251 118.935 118.700 -0.028 0.000 2.494 104 N HA -0.091 4.649 4.740 -0.001 0.000 0.182 104 N C 1.904 177.392 175.510 -0.037 0.000 1.076 104 N CA 1.499 54.534 53.050 -0.026 0.000 0.908 104 N CB 0.230 38.704 38.487 -0.021 0.000 0.967 104 N HN 0.708 nan 8.380 nan 0.000 0.449 105 T N -1.575 112.943 114.554 -0.060 0.000 3.088 105 T HA 0.143 4.492 4.350 -0.001 0.000 0.259 105 T C 1.107 175.770 174.700 -0.063 0.000 1.122 105 T CA -0.132 61.924 62.100 -0.074 0.000 1.095 105 T CB -0.035 68.757 68.868 -0.127 0.000 0.930 105 T HN 0.003 nan 8.240 nan 0.000 0.508 106 L N 2.555 123.749 121.223 -0.048 0.000 2.578 106 L HA 0.037 4.377 4.340 -0.001 0.000 0.279 106 L C 2.033 178.894 176.870 -0.016 0.000 1.227 106 L CA -0.104 54.718 54.840 -0.030 0.000 0.900 106 L CB 0.523 42.574 42.059 -0.014 0.000 1.144 106 L HN 0.257 nan 8.230 nan 0.000 0.496 107 S N 1.583 117.279 115.700 -0.007 0.000 2.370 107 S HA -0.160 4.310 4.470 -0.001 0.000 0.226 107 S C 0.539 175.147 174.600 0.014 0.000 1.033 107 S CA 1.469 59.673 58.200 0.006 0.000 1.011 107 S CB 0.023 63.236 63.200 0.022 0.000 0.852 107 S HN 0.778 nan 8.310 nan 0.000 0.457 108 D N -0.451 119.962 120.400 0.021 0.000 2.575 108 D HA 0.312 4.952 4.640 -0.001 0.000 0.250 108 D C -0.099 176.213 176.300 0.019 0.000 1.279 108 D CA -0.453 53.560 54.000 0.023 0.000 0.925 108 D CB 1.323 42.145 40.800 0.036 0.000 1.261 108 D HN 0.152 nan 8.370 nan 0.000 0.567 109 K N 1.286 121.693 120.400 0.012 0.000 2.444 109 K HA 0.092 4.412 4.320 -0.001 0.000 0.193 109 K C 1.335 177.943 176.600 0.013 0.000 1.024 109 K CA -0.061 56.233 56.287 0.011 0.000 1.077 109 K CB 0.353 32.857 32.500 0.006 0.000 0.833 109 K HN 0.138 nan 8.250 nan 0.000 0.517 110 S N 1.573 117.281 115.700 0.014 0.000 2.469 110 S HA -0.111 4.359 4.470 -0.001 0.000 0.238 110 S C 1.720 176.328 174.600 0.015 0.000 0.998 110 S CA 0.724 58.931 58.200 0.013 0.000 0.957 110 S CB -0.165 63.042 63.200 0.012 0.000 0.764 110 S HN 0.255 nan 8.310 nan 0.000 0.514 111 I N 1.883 122.464 120.570 0.019 0.000 2.830 111 I HA 0.042 4.211 4.170 -0.001 0.000 0.263 111 I C 1.200 177.328 176.117 0.018 0.000 1.230 111 I CA 0.785 62.096 61.300 0.019 0.000 1.480 111 I CB -0.002 38.012 38.000 0.025 0.000 1.095 111 I HN 0.310 nan 8.210 nan 0.000 0.455 112 I N -1.709 118.872 120.570 0.018 0.000 3.874 112 I HA 0.296 4.466 4.170 -0.001 0.000 0.331 112 I C -0.371 175.758 176.117 0.020 0.000 1.489 112 I CA -0.280 61.032 61.300 0.021 0.000 1.187 112 I CB -1.086 36.926 38.000 0.020 0.000 1.150 112 I HN -0.025 nan 8.210 nan 0.000 0.412 113 N N 2.775 121.486 118.700 0.018 0.000 2.442 113 N HA 0.311 5.051 4.740 -0.001 0.000 0.265 113 N C 1.357 176.879 175.510 0.020 0.000 1.138 113 N CA 1.279 54.339 53.050 0.016 0.000 0.956 113 N CB 1.270 39.765 38.487 0.013 0.000 1.067 113 N HN 0.614 nan 8.380 nan 0.000 0.474 114 G N 1.436 110.247 108.800 0.018 0.000 2.253 114 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.251 114 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.251 114 G C 0.346 175.259 174.900 0.022 0.000 0.998 114 G CA 0.455 45.566 45.100 0.018 0.000 0.621 114 G HN 0.678 nan 8.290 nan 0.000 0.524 115 I N -1.288 119.299 120.570 0.028 0.000 2.677 115 I HA 0.606 4.776 4.170 -0.001 0.000 0.305 115 I C 0.055 176.189 176.117 0.028 0.000 0.988 115 I CA -0.970 60.350 61.300 0.033 0.000 1.260 115 I CB 1.598 39.626 38.000 0.047 0.000 1.410 115 I HN 0.124 nan 8.210 nan 0.000 0.523 116 N N 5.261 123.978 118.700 0.028 0.000 2.546 116 N HA 0.266 5.006 4.740 -0.001 0.000 0.238 116 N C 1.045 176.572 175.510 0.028 0.000 0.984 116 N CA -0.641 52.424 53.050 0.025 0.000 0.935 116 N CB 1.093 39.593 38.487 0.021 0.000 1.122 116 N HN 0.898 nan 8.380 nan 0.000 0.510 117 I N -0.137 120.450 120.570 0.028 0.000 2.953 117 I HA -0.100 4.069 4.170 -0.001 0.000 0.271 117 I C -0.355 175.781 176.117 0.032 0.000 1.286 117 I CA 1.094 62.414 61.300 0.033 0.000 1.449 117 I CB -0.064 37.955 38.000 0.032 0.000 1.086 117 I HN 0.247 nan 8.210 nan 0.000 0.483 118 D N 1.107 121.523 120.400 0.027 0.000 2.402 118 D HA 0.044 4.684 4.640 -0.001 0.000 0.216 118 D C 1.540 177.853 176.300 0.021 0.000 1.128 118 D CA 0.100 54.114 54.000 0.024 0.000 0.833 118 D CB 0.335 41.148 40.800 0.022 0.000 0.971 118 D HN 0.478 nan 8.370 nan 0.000 0.503 119 E N 0.782 120.997 120.200 0.026 0.000 2.065 119 E HA -0.179 4.170 4.350 -0.001 0.000 0.201 119 E C 0.861 177.474 176.600 0.023 0.000 1.016 119 E CA 1.217 57.632 56.400 0.026 0.000 0.818 119 E CB -0.019 29.702 29.700 0.034 0.000 0.749 119 E HN 0.185 nan 8.360 nan 0.000 0.453 120 D N 0.614 121.028 120.400 0.024 0.000 2.340 120 D HA 0.033 4.672 4.640 -0.001 0.000 0.217 120 D C -0.509 175.788 176.300 -0.005 0.000 1.081 120 D CA 0.085 54.096 54.000 0.019 0.000 0.842 120 D CB -0.038 40.781 40.800 0.033 0.000 0.934 120 D HN 0.098 nan 8.370 nan 0.000 0.511 121 D N 1.997 122.395 120.400 -0.004 0.000 2.424 121 D HA 0.045 4.684 4.640 -0.001 0.000 0.244 121 D C 0.617 176.909 176.300 -0.014 0.000 1.134 121 D CA 0.493 54.484 54.000 -0.014 0.000 0.881 121 D CB 1.034 41.833 40.800 -0.001 0.000 1.191 121 D HN -0.073 nan 8.370 nan 0.000 0.445 122 E N 1.461 121.646 120.200 -0.024 0.000 2.216 122 E HA 0.097 4.446 4.350 -0.001 0.000 0.279 122 E C 0.141 176.733 176.600 -0.013 0.000 0.997 122 E CA -0.444 55.946 56.400 -0.017 0.000 0.817 122 E CB 1.302 30.988 29.700 -0.023 0.000 1.096 122 E HN 0.399 nan 8.360 nan 0.000 0.393 123 E N 2.712 122.908 120.200 -0.006 0.000 2.415 123 E HA 0.001 4.351 4.350 -0.001 0.000 0.263 123 E C -0.313 176.284 176.600 -0.005 0.000 0.995 123 E CA -0.018 56.380 56.400 -0.003 0.000 0.915 123 E CB 0.494 30.194 29.700 0.000 0.000 0.951 123 E HN 0.396 nan 8.360 nan 0.000 0.449 124 I N 4.238 124.806 120.570 -0.003 0.000 2.294 124 I HA 0.047 4.216 4.170 -0.001 0.000 0.295 124 I C 0.869 176.985 176.117 -0.001 0.000 1.098 124 I CA 0.230 61.527 61.300 -0.005 0.000 1.277 124 I CB 0.497 38.495 38.000 -0.003 0.000 1.434 124 I HN 0.443 nan 8.210 nan 0.000 0.498 125 K N 6.557 126.955 120.400 -0.002 0.000 3.129 125 K HA 0.698 5.018 4.320 -0.001 0.000 0.224 125 K C -0.348 176.252 176.600 0.000 0.000 1.249 125 K CA 0.389 56.675 56.287 -0.000 0.000 1.177 125 K CB -0.081 32.419 32.500 -0.000 0.000 1.393 125 K HN 0.564 nan 8.250 nan 0.000 0.459 132 D N -2.113 118.301 120.400 0.023 0.000 2.798 132 D HA 0.142 4.781 4.640 -0.001 0.000 0.265 132 D C 0.082 176.410 176.300 0.047 0.000 1.223 132 D CA 0.049 54.069 54.000 0.032 0.000 0.743 132 D CB 1.004 41.824 40.800 0.033 0.000 1.276 132 D HN 0.067 nan 8.370 nan 0.000 0.421 133 E N 0.111 120.346 120.200 0.057 0.000 2.150 133 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 133 E C 0.559 177.246 176.600 0.145 0.000 0.985 133 E CA 0.839 57.290 56.400 0.085 0.000 0.814 133 E CB 0.106 29.851 29.700 0.075 0.000 0.752 133 E HN 0.301 nan 8.360 nan 0.000 0.466 134 N N -0.046 118.736 118.700 0.135 0.000 2.422 134 N HA 0.002 4.741 4.740 -0.001 0.000 0.181 134 N C 1.554 177.163 175.510 0.165 0.000 1.080 134 N CA 0.217 53.391 53.050 0.206 0.000 0.893 134 N CB 0.160 38.721 38.487 0.123 0.000 0.973 134 N HN -0.031 nan 8.380 nan 0.000 0.456 135 S N 1.268 117.018 115.700 0.084 0.000 2.392 135 S HA -0.143 4.327 4.470 -0.001 0.000 0.232 135 S C 1.774 176.377 174.600 0.004 0.000 1.041 135 S CA 0.777 59.001 58.200 0.039 0.000 1.026 135 S CB -0.123 63.090 63.200 0.021 0.000 0.845 135 S HN 0.272 nan 8.310 nan 0.000 0.465 136 I N 0.133 120.674 120.570 -0.049 0.000 2.617 136 I HA -0.009 4.160 4.170 -0.001 0.000 0.256 136 I C 1.417 177.388 176.117 -0.244 0.000 1.167 136 I CA 1.101 62.303 61.300 -0.165 0.000 1.469 136 I CB -0.317 37.530 38.000 -0.256 0.000 1.098 136 I HN 0.276 nan 8.210 nan 0.000 0.436 137 Y N -0.386 119.930 120.300 0.026 0.000 2.337 137 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 137 Y C 2.257 178.144 175.900 -0.021 0.000 1.123 137 Y CA 0.990 59.092 58.100 0.004 0.000 1.201 137 Y CB -0.323 38.137 38.460 -0.001 0.000 1.011 137 Y HN 0.066 nan 8.280 nan 0.000 0.545 138 L N -0.611 120.674 121.223 0.103 0.000 2.156 138 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 138 L C 2.032 178.903 176.870 0.002 0.000 1.095 138 L CA 1.137 56.002 54.840 0.042 0.000 0.770 138 L CB -0.390 41.691 42.059 0.037 0.000 0.914 138 L HN 0.291 nan 8.230 nan 0.000 0.439 139 I N -0.428 120.138 120.570 -0.007 0.000 2.353 139 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 139 I C 2.204 178.307 176.117 -0.023 0.000 1.119 139 I CA 1.230 62.521 61.300 -0.015 0.000 1.417 139 I CB 0.012 38.003 38.000 -0.015 0.000 1.078 139 I HN 0.236 nan 8.210 nan 0.000 0.421 140 L N -0.099 121.106 121.223 -0.029 0.000 2.270 140 L HA -0.058 4.282 4.340 -0.001 0.000 0.210 140 L C 2.349 179.139 176.870 -0.133 0.000 1.104 140 L CA 0.744 55.566 54.840 -0.030 0.000 0.804 140 L CB -0.146 41.911 42.059 -0.003 0.000 0.937 140 L HN 0.161 nan 8.230 nan 0.000 0.450 141 I N 0.068 120.574 120.570 -0.106 0.000 2.252 141 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 141 I C 2.710 178.725 176.117 -0.170 0.000 1.102 141 I CA 1.143 62.349 61.300 -0.157 0.000 1.385 141 I CB -0.312 37.642 38.000 -0.077 0.000 1.064 141 I HN 0.191 nan 8.210 nan 0.000 0.414 142 A N 0.394 123.152 122.820 -0.103 0.000 2.019 142 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 142 A C 2.279 179.802 177.584 -0.101 0.000 1.164 142 A CA 1.445 53.429 52.037 -0.087 0.000 0.644 142 A CB -0.356 18.616 19.000 -0.047 0.000 0.805 142 A HN 0.325 nan 8.150 nan 0.000 0.449 143 K N -0.615 119.720 120.400 -0.108 0.000 2.076 143 K HA 0.073 4.393 4.320 -0.001 0.000 0.204 143 K C 2.276 178.750 176.600 -0.210 0.000 1.051 143 K CA 0.877 57.124 56.287 -0.065 0.000 0.949 143 K CB -0.211 32.330 32.500 0.067 0.000 0.726 143 K HN 0.413 nan 8.250 nan 0.000 0.443 144 A N 1.257 123.733 122.820 -0.572 0.000 2.015 144 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 144 A C 1.986 179.342 177.584 -0.379 0.000 1.163 144 A CA 0.999 52.483 52.037 -0.921 0.000 0.646 144 A CB -0.328 18.000 19.000 -1.120 0.000 0.806 144 A HN 0.212 nan 8.150 nan 0.000 0.448 145 L N 0.233 121.293 121.223 -0.273 0.000 2.109 145 L HA -0.052 4.287 4.340 -0.001 0.000 0.207 145 L C 1.567 178.275 176.870 -0.270 0.000 1.086 145 L CA 1.928 56.622 54.840 -0.243 0.000 0.760 145 L CB -0.840 41.110 42.059 -0.183 0.000 0.910 145 L HN 0.289 nan 8.230 nan 0.000 0.437 146 N N -0.461 118.138 118.700 -0.168 0.000 2.381 146 N HA -0.182 4.558 4.740 -0.001 0.000 0.182 146 N C 1.745 177.221 175.510 -0.057 0.000 1.025 146 N CA 0.939 53.922 53.050 -0.112 0.000 0.888 146 N CB -0.066 38.393 38.487 -0.046 0.000 0.965 146 N HN 0.486 nan 8.380 nan 0.000 0.438 147 Q N 0.235 120.030 119.800 -0.009 0.000 2.269 147 Q HA 0.194 4.533 4.340 -0.001 0.000 0.201 147 Q C 1.724 177.762 176.000 0.064 0.000 0.946 147 Q CA 0.931 56.795 55.803 0.101 0.000 0.877 147 Q CB -0.028 28.895 28.738 0.309 0.000 0.963 147 Q HN 0.070 nan 8.270 nan 0.000 0.472 148 S N 0.028 115.697 115.700 -0.052 0.000 2.371 148 S HA -0.039 4.430 4.470 -0.001 0.000 0.224 148 S C 1.714 176.227 174.600 -0.145 0.000 1.029 148 S CA 0.898 59.067 58.200 -0.052 0.000 0.978 148 S CB -0.114 63.001 63.200 -0.142 0.000 0.833 148 S HN 0.409 nan 8.310 nan 0.000 0.466 149 R N 0.505 120.762 120.500 -0.405 0.000 2.096 149 R HA -0.054 4.285 4.340 -0.001 0.000 0.235 149 R C 2.277 178.618 176.300 0.070 0.000 1.127 149 R CA 1.085 57.044 56.100 -0.234 0.000 0.968 149 R CB -0.538 29.602 30.300 -0.267 0.000 0.861 149 R HN 0.301 nan 8.270 nan 0.000 0.440 150 L N 1.431 122.682 121.223 0.046 0.000 2.072 150 L HA -0.090 4.250 4.340 -0.001 0.000 0.205 150 L C 1.914 178.857 176.870 0.122 0.000 1.079 150 L CA 1.831 56.720 54.840 0.083 0.000 0.752 150 L CB -0.269 41.829 42.059 0.066 0.000 0.906 150 L HN -0.006 nan 8.230 nan 0.000 0.436 151 E N -0.642 119.651 120.200 0.155 0.000 2.150 151 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 151 E C 2.086 178.844 176.600 0.263 0.000 0.985 151 E CA 1.085 57.594 56.400 0.182 0.000 0.814 151 E CB -0.536 29.285 29.700 0.202 0.000 0.752 151 E HN 0.510 nan 8.360 nan 0.000 0.466 152 F N 2.448 122.496 119.950 0.163 0.000 2.069 152 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 152 F C 2.381 178.252 175.800 0.118 0.000 1.113 152 F CA 1.730 59.858 58.000 0.213 0.000 1.214 152 F CB -0.295 38.909 39.000 0.339 0.000 0.978 152 F HN -0.098 nan 8.300 nan 0.000 0.474 153 K N 0.312 120.740 120.400 0.047 0.000 2.057 153 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 153 K C 2.148 178.659 176.600 -0.148 0.000 1.049 153 K CA 1.821 58.035 56.287 -0.123 0.000 0.931 153 K CB -0.367 32.144 32.500 0.017 0.000 0.714 153 K HN 0.404 nan 8.250 nan 0.000 0.440 154 L N 0.314 121.516 121.223 -0.035 0.000 2.201 154 L HA -0.100 4.239 4.340 -0.001 0.000 0.212 154 L C 2.601 179.445 176.870 -0.043 0.000 1.105 154 L CA 0.958 55.778 54.840 -0.032 0.000 0.775 154 L CB -0.600 41.470 42.059 0.018 0.000 0.913 154 L HN 0.311 nan 8.230 nan 0.000 0.440 155 A N 0.310 123.116 122.820 -0.023 0.000 1.898 155 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 155 A C 2.437 179.972 177.584 -0.081 0.000 1.181 155 A CA 1.028 53.059 52.037 -0.010 0.000 0.620 155 A CB -0.311 18.744 19.000 0.092 0.000 0.819 155 A HN 0.296 nan 8.150 nan 0.000 0.442 156 R N -0.360 120.008 120.500 -0.220 0.000 2.062 156 R HA -0.038 4.301 4.340 -0.001 0.000 0.231 156 R C 2.062 178.174 176.300 -0.314 0.000 1.136 156 R CA 1.544 57.457 56.100 -0.312 0.000 0.948 156 R CB -0.683 29.305 30.300 -0.520 0.000 0.845 156 R HN 0.554 nan 8.270 nan 0.000 0.430 157 I N 1.038 121.364 120.570 -0.407 0.000 2.163 157 I HA -0.283 3.886 4.170 -0.001 0.000 0.243 157 I C 2.575 178.644 176.117 -0.079 0.000 1.085 157 I CA 1.552 62.688 61.300 -0.273 0.000 1.347 157 I CB -0.319 37.571 38.000 -0.183 0.000 1.044 157 I HN 0.180 nan 8.210 nan 0.000 0.408 158 E N 1.350 121.537 120.200 -0.022 0.000 2.150 158 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 158 E C 2.074 178.811 176.600 0.228 0.000 0.985 158 E CA 1.173 57.633 56.400 0.099 0.000 0.814 158 E CB -0.161 29.614 29.700 0.125 0.000 0.752 158 E HN 0.453 nan 8.360 nan 0.000 0.466 159 L N -0.178 121.154 121.223 0.182 0.000 2.341 159 L HA 0.003 4.343 4.340 -0.001 0.000 0.214 159 L C 2.291 179.386 176.870 0.375 0.000 1.115 159 L CA 0.630 55.675 54.840 0.340 0.000 0.820 159 L CB -0.120 42.015 42.059 0.127 0.000 0.944 159 L HN 0.080 nan 8.230 nan 0.000 0.452 160 S N 0.136 115.933 115.700 0.162 0.000 2.383 160 S HA -0.201 4.268 4.470 -0.001 0.000 0.229 160 S C 1.850 176.481 174.600 0.052 0.000 1.030 160 S CA 1.254 59.527 58.200 0.122 0.000 1.002 160 S CB -0.147 63.086 63.200 0.055 0.000 0.829 160 S HN 0.389 nan 8.310 nan 0.000 0.467 161 K N -0.192 120.157 120.400 -0.085 0.000 2.218 161 K HA -0.148 4.171 4.320 -0.001 0.000 0.205 161 K C 1.265 177.594 176.600 -0.452 0.000 1.046 161 K CA 1.519 57.588 56.287 -0.364 0.000 0.933 161 K CB -0.220 31.855 32.500 -0.709 0.000 0.728 161 K HN 0.542 nan 8.250 nan 0.000 0.454 162 Y N -2.598 117.762 120.300 0.100 0.000 2.535 162 Y HA 0.086 4.635 4.550 -0.001 0.000 0.264 162 Y C 1.031 176.794 175.900 -0.228 0.000 1.087 162 Y CA -0.137 57.944 58.100 -0.031 0.000 1.285 162 Y CB 0.423 38.915 38.460 0.053 0.000 1.200 162 Y HN -0.046 nan 8.280 nan 0.000 0.514 163 Y N 0.491 120.897 120.300 0.178 0.000 2.468 163 Y HA 0.149 4.699 4.550 -0.001 0.000 0.268 163 Y C 0.347 176.289 175.900 0.069 0.000 1.177 163 Y CA -0.576 57.596 58.100 0.120 0.000 1.265 163 Y CB -0.150 38.375 38.460 0.108 0.000 1.103 163 Y HN 0.093 nan 8.280 nan 0.000 0.522 164 N N 1.052 119.811 118.700 0.097 0.000 2.710 164 N HA -0.211 4.529 4.740 -0.001 0.000 0.249 164 N C -0.055 175.501 175.510 0.077 0.000 1.059 164 N CA 1.675 54.759 53.050 0.056 0.000 0.720 164 N CB -1.106 37.398 38.487 0.029 0.000 0.983 164 N HN 0.425 nan 8.380 nan 0.000 0.544 165 T N -1.367 113.251 114.554 0.106 0.000 2.853 165 T HA 0.241 4.591 4.350 -0.001 0.000 0.311 165 T C -1.122 173.636 174.700 0.097 0.000 1.307 165 T CA -0.749 61.406 62.100 0.091 0.000 1.019 165 T CB 1.505 70.432 68.868 0.099 0.000 1.264 165 T HN 0.209 nan 8.240 nan 0.000 0.497 166 N N 3.017 121.769 118.700 0.086 0.000 2.402 166 N HA 0.235 4.975 4.740 -0.001 0.000 0.252 166 N C 0.950 176.542 175.510 0.137 0.000 1.118 166 N CA -0.284 52.840 53.050 0.123 0.000 0.945 166 N CB 0.340 38.881 38.487 0.091 0.000 1.147 166 N HN 0.510 nan 8.380 nan 0.000 0.495 167 L N 3.568 124.872 121.223 0.136 0.000 2.627 167 L HA 0.050 4.389 4.340 -0.001 0.000 0.233 167 L C 0.304 177.230 176.870 0.093 0.000 1.144 167 L CA -0.019 54.860 54.840 0.064 0.000 0.892 167 L CB -0.783 41.267 42.059 -0.014 0.000 1.039 167 L HN 0.638 nan 8.230 nan 0.000 0.442 168 H N 0.000 119.034 119.070 -0.061 0.000 2.539 168 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 168 H CA 0.000 56.005 56.048 -0.071 0.000 1.023 168 H CB 0.000 29.696 29.762 -0.110 0.000 1.292 168 H HN 0.000 nan 8.280 nan 0.000 0.496