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 1ir2_1_N DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL SDEQIAAQVD YIVANGWIPC LEFAESDKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKSARD WQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.363 176.300 0.104 0.000 1.140 2 M CA 0.000 55.344 55.300 0.073 0.000 0.988 2 M CB 0.000 32.652 32.600 0.086 0.000 1.302 3 V N 1.890 121.857 119.914 0.088 0.000 2.370 3 V HA 0.309 4.429 4.120 -0.000 0.000 0.279 3 V C -0.485 175.697 176.094 0.147 0.000 1.029 3 V CA -0.381 61.989 62.300 0.115 0.000 0.870 3 V CB 1.635 33.498 31.823 0.066 0.000 0.984 3 V HN 0.844 nan 8.190 nan 0.000 0.451 4 W N 4.362 125.672 121.300 0.017 0.000 2.469 4 W HA 0.103 4.763 4.660 0.000 0.000 0.321 4 W C 0.547 177.073 176.519 0.013 0.000 1.415 4 W CA 0.185 57.543 57.345 0.022 0.000 1.308 4 W CB 1.048 30.531 29.460 0.039 0.000 1.368 4 W HN 0.600 nan 8.180 nan 0.000 0.546 5 T N 8.112 122.478 114.554 -0.314 0.000 2.870 5 T HA 0.109 4.459 4.350 -0.000 0.000 0.300 5 T C -1.016 173.611 174.700 -0.121 0.000 0.989 5 T CA -1.165 60.818 62.100 -0.194 0.000 1.139 5 T CB 1.254 69.980 68.868 -0.238 0.000 0.920 5 T HN 0.393 nan 8.240 nan 0.000 0.537 6 P HA 0.184 nan 4.420 nan 0.000 0.261 6 P C -0.249 177.042 177.300 -0.015 0.000 1.268 6 P CA -0.014 63.101 63.100 0.025 0.000 0.833 6 P CB 0.351 32.078 31.700 0.046 0.000 1.231 7 V N 1.466 121.350 119.914 -0.049 0.000 2.394 7 V HA 0.214 4.334 4.120 -0.000 0.000 0.282 7 V C 0.557 176.609 176.094 -0.070 0.000 1.031 7 V CA -0.534 61.735 62.300 -0.053 0.000 0.881 7 V CB -0.167 31.624 31.823 -0.054 0.000 0.982 7 V HN 0.185 nan 8.190 nan 0.000 0.451 8 N N 3.314 121.984 118.700 -0.049 0.000 2.714 8 N HA -0.210 4.530 4.740 -0.000 0.000 0.252 8 N C 0.237 175.725 175.510 -0.037 0.000 1.014 8 N CA 0.515 53.542 53.050 -0.037 0.000 0.735 8 N CB -0.539 37.911 38.487 -0.061 0.000 0.924 8 N HN 0.729 nan 8.380 nan 0.000 0.540 9 N N 0.741 119.425 118.700 -0.027 0.000 2.541 9 N HA 0.076 4.816 4.740 -0.000 0.000 0.297 9 N C -0.868 174.672 175.510 0.051 0.000 1.503 9 N CA -0.216 52.821 53.050 -0.022 0.000 0.919 9 N CB 0.423 38.843 38.487 -0.112 0.000 1.305 9 N HN 0.104 nan 8.380 nan 0.000 0.501 10 K N 0.622 121.070 120.400 0.081 0.000 2.436 10 K HA 0.080 4.400 4.320 -0.000 0.000 0.275 10 K C 0.453 177.168 176.600 0.192 0.000 0.999 10 K CA 0.220 56.540 56.287 0.055 0.000 0.980 10 K CB 0.676 33.154 32.500 -0.036 0.000 0.919 10 K HN 0.232 nan 8.250 nan 0.000 0.484 11 M N 1.393 121.079 119.600 0.144 0.000 2.849 11 M HA 0.391 4.871 4.480 -0.000 0.000 0.299 11 M C -0.066 176.338 176.300 0.174 0.000 1.223 11 M CA -0.606 54.811 55.300 0.194 0.000 0.856 11 M CB 0.552 33.255 32.600 0.173 0.000 1.680 11 M HN 0.438 nan 8.290 nan 0.000 0.506 12 F N 0.642 120.705 119.950 0.189 0.000 2.556 12 F HA 0.217 4.744 4.527 0.000 0.000 0.384 12 F C 0.280 176.129 175.800 0.081 0.000 1.493 12 F CA -0.046 58.031 58.000 0.128 0.000 1.119 12 F CB 0.487 39.554 39.000 0.112 0.000 1.280 12 F HN 0.523 nan 8.300 nan 0.000 0.525 13 E N -1.019 119.281 120.200 0.166 0.000 3.395 13 E HA -0.244 4.106 4.350 -0.000 0.000 0.254 13 E C 0.030 176.698 176.600 0.114 0.000 1.446 13 E CA 1.136 57.592 56.400 0.093 0.000 2.083 13 E CB -1.029 28.665 29.700 -0.011 0.000 2.051 13 E HN 0.193 nan 8.360 nan 0.000 0.502 14 T N 1.467 116.001 114.554 -0.034 0.000 2.765 14 T HA 0.057 4.407 4.350 -0.000 0.000 0.275 14 T C 0.615 175.256 174.700 -0.098 0.000 1.007 14 T CA 1.300 63.274 62.100 -0.210 0.000 1.175 14 T CB -0.439 68.135 68.868 -0.490 0.000 0.993 14 T HN 0.403 nan 8.240 nan 0.000 0.510 15 F N 0.487 120.511 119.950 0.124 0.000 2.544 15 F HA -0.281 4.246 4.527 -0.000 0.000 0.389 15 F C 1.994 177.885 175.800 0.152 0.000 0.588 15 F CA 0.746 58.800 58.000 0.090 0.000 1.461 15 F CB -2.753 36.228 39.000 -0.031 0.000 1.995 15 F HN 0.681 nan 8.300 nan 0.000 0.282 16 S N -1.412 114.523 115.700 0.391 0.000 2.515 16 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 16 S C 1.308 176.041 174.600 0.221 0.000 0.987 16 S CA 1.152 59.534 58.200 0.304 0.000 0.936 16 S CB -0.493 62.892 63.200 0.308 0.000 0.766 16 S HN 0.436 nan 8.310 nan 0.000 0.528 17 Y N 1.395 121.824 120.300 0.214 0.000 2.457 17 Y HA 0.507 5.057 4.550 0.000 0.000 0.263 17 Y C 0.743 176.750 175.900 0.178 0.000 1.164 17 Y CA -0.632 57.596 58.100 0.213 0.000 1.274 17 Y CB -0.034 38.529 38.460 0.172 0.000 1.097 17 Y HN 0.218 nan 8.280 nan 0.000 0.523 18 L N 0.226 121.603 121.223 0.257 0.000 2.358 18 L HA 0.446 4.786 4.340 -0.000 0.000 0.268 18 L C -2.112 174.819 176.870 0.102 0.000 1.032 18 L CA -2.285 52.643 54.840 0.147 0.000 0.805 18 L CB 0.737 42.838 42.059 0.070 0.000 1.253 18 L HN -0.172 nan 8.230 nan 0.000 0.452 19 P HA 0.131 nan 4.420 nan 0.000 0.269 19 P C -2.484 174.835 177.300 0.032 0.000 1.215 19 P CA -0.821 62.311 63.100 0.053 0.000 0.780 19 P CB -0.239 31.478 31.700 0.029 0.000 0.898 20 P HA -0.020 nan 4.420 nan 0.000 0.261 20 P C -0.354 176.932 177.300 -0.023 0.000 1.173 20 P CA 0.551 63.664 63.100 0.021 0.000 0.760 20 P CB 0.148 31.871 31.700 0.039 0.000 0.783 21 L N 2.369 123.558 121.223 -0.057 0.000 2.455 21 L HA 0.075 4.415 4.340 -0.000 0.000 0.272 21 L C 1.223 178.055 176.870 -0.063 0.000 1.174 21 L CA 0.018 54.790 54.840 -0.112 0.000 0.869 21 L CB 0.123 42.063 42.059 -0.198 0.000 1.130 21 L HN 0.489 nan 8.230 nan 0.000 0.474 22 S N 0.596 116.255 115.700 -0.068 0.000 2.632 22 S HA 0.118 4.588 4.470 -0.000 0.000 0.267 22 S C 0.590 175.171 174.600 -0.032 0.000 1.276 22 S CA -0.786 57.390 58.200 -0.039 0.000 0.998 22 S CB 1.396 64.573 63.200 -0.038 0.000 0.953 22 S HN 0.607 nan 8.310 nan 0.000 0.547 23 D N 0.671 121.062 120.400 -0.015 0.000 2.158 23 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 23 D C 1.736 178.033 176.300 -0.005 0.000 0.995 23 D CA 1.774 55.772 54.000 -0.002 0.000 0.846 23 D CB -0.173 40.626 40.800 -0.001 0.000 0.941 23 D HN 0.836 nan 8.370 nan 0.000 0.456 24 E N -0.019 120.170 120.200 -0.018 0.000 2.072 24 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 24 E C 1.904 178.480 176.600 -0.039 0.000 0.985 24 E CA 0.771 57.158 56.400 -0.021 0.000 0.801 24 E CB 0.123 29.808 29.700 -0.026 0.000 0.750 24 E HN 0.363 nan 8.360 nan 0.000 0.452 25 Q N 0.035 119.793 119.800 -0.070 0.000 2.123 25 Q HA -0.107 4.233 4.340 -0.000 0.000 0.199 25 Q C 2.280 178.202 176.000 -0.129 0.000 0.966 25 Q CA 1.065 56.791 55.803 -0.129 0.000 0.845 25 Q CB 0.035 28.661 28.738 -0.188 0.000 0.907 25 Q HN 0.382 nan 8.270 nan 0.000 0.439 26 I N 0.722 121.252 120.570 -0.066 0.000 2.179 26 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 26 I C 2.429 178.607 176.117 0.102 0.000 1.088 26 I CA 0.929 62.253 61.300 0.040 0.000 1.357 26 I CB -0.403 37.675 38.000 0.131 0.000 1.051 26 I HN 0.158 nan 8.210 nan 0.000 0.409 27 A N 0.771 123.627 122.820 0.059 0.000 1.940 27 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 27 A C 2.511 180.137 177.584 0.070 0.000 1.176 27 A CA 1.943 54.019 52.037 0.066 0.000 0.631 27 A CB -0.775 18.247 19.000 0.037 0.000 0.814 27 A HN 0.456 nan 8.150 nan 0.000 0.446 28 A N -1.326 121.515 122.820 0.035 0.000 1.969 28 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 28 A C 2.092 179.730 177.584 0.091 0.000 1.169 28 A CA 1.519 53.577 52.037 0.034 0.000 0.635 28 A CB -0.358 18.625 19.000 -0.027 0.000 0.810 28 A HN 0.494 nan 8.150 nan 0.000 0.445 29 Q N -0.316 119.546 119.800 0.102 0.000 2.172 29 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 29 Q C 2.278 178.484 176.000 0.344 0.000 0.964 29 Q CA 1.387 57.333 55.803 0.238 0.000 0.855 29 Q CB -0.633 28.245 28.738 0.232 0.000 0.918 29 Q HN 0.498 nan 8.270 nan 0.000 0.444 30 V N 1.841 121.912 119.914 0.261 0.000 2.358 30 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 30 V C 1.700 177.898 176.094 0.173 0.000 1.047 30 V CA 1.824 64.251 62.300 0.211 0.000 1.035 30 V CB -0.468 31.445 31.823 0.150 0.000 0.658 30 V HN 0.238 nan 8.190 nan 0.000 0.452 31 D N -0.936 119.555 120.400 0.152 0.000 2.178 31 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 31 D C 1.935 178.322 176.300 0.147 0.000 0.980 31 D CA 1.320 55.390 54.000 0.116 0.000 0.842 31 D CB -0.203 40.653 40.800 0.093 0.000 0.948 31 D HN 0.557 nan 8.370 nan 0.000 0.472 32 Y N 1.541 121.887 120.300 0.077 0.000 2.224 32 Y HA -0.128 4.422 4.550 -0.000 0.000 0.289 32 Y C 2.148 178.097 175.900 0.082 0.000 1.146 32 Y CA 0.900 59.050 58.100 0.084 0.000 1.182 32 Y CB -0.364 38.197 38.460 0.167 0.000 0.983 32 Y HN -0.094 nan 8.280 nan 0.000 0.524 33 I N -1.335 119.337 120.570 0.170 0.000 2.113 33 I HA -0.314 3.856 4.170 -0.000 0.000 0.238 33 I C 2.248 178.333 176.117 -0.053 0.000 1.070 33 I CA 1.471 62.870 61.300 0.164 0.000 1.332 33 I CB -0.779 37.362 38.000 0.235 0.000 1.044 33 I HN -0.000 nan 8.210 nan 0.000 0.402 34 V N 1.241 121.146 119.914 -0.014 0.000 2.332 34 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 34 V C 2.736 178.742 176.094 -0.146 0.000 1.055 34 V CA 2.004 64.273 62.300 -0.051 0.000 1.038 34 V CB -1.114 30.708 31.823 -0.001 0.000 0.651 34 V HN 0.521 nan 8.190 nan 0.000 0.450 35 A N 0.052 122.773 122.820 -0.164 0.000 2.024 35 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 35 A C 1.931 179.290 177.584 -0.374 0.000 1.164 35 A CA 1.923 53.840 52.037 -0.200 0.000 0.643 35 A CB -0.510 18.416 19.000 -0.122 0.000 0.806 35 A HN 0.635 nan 8.150 nan 0.000 0.451 36 N N -1.096 117.195 118.700 -0.681 0.000 2.280 36 N HA 0.134 4.874 4.740 -0.000 0.000 0.192 36 N C 0.998 175.961 175.510 -0.912 0.000 1.109 36 N CA 0.821 53.227 53.050 -1.073 0.000 0.855 36 N CB 0.446 37.537 38.487 -2.326 0.000 0.974 36 N HN 0.590 nan 8.380 nan 0.000 0.482 37 G N 0.811 109.312 108.800 -0.498 0.000 2.179 37 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 37 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 37 G C -0.118 174.733 174.900 -0.082 0.000 1.010 37 G CA -0.092 44.868 45.100 -0.232 0.000 0.736 37 G HN 0.224 nan 8.290 nan 0.000 0.513 38 W N -0.632 120.655 121.300 -0.021 0.000 2.141 38 W HA 0.659 5.319 4.660 -0.000 0.000 0.354 38 W C 0.865 177.400 176.519 0.028 0.000 1.297 38 W CA -1.461 55.886 57.345 0.004 0.000 1.380 38 W CB 0.204 29.641 29.460 -0.039 0.000 1.168 38 W HN 0.053 nan 8.180 nan 0.000 0.639 39 I N 3.434 124.192 120.570 0.313 0.000 2.291 39 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 39 I C -2.063 174.105 176.117 0.086 0.000 1.050 39 I CA -1.892 59.516 61.300 0.180 0.000 1.245 39 I CB 0.650 38.771 38.000 0.202 0.000 1.405 39 I HN -0.211 nan 8.210 nan 0.000 0.478 40 P HA 0.154 nan 4.420 nan 0.000 0.271 40 P C -0.798 176.489 177.300 -0.021 0.000 1.218 40 P CA -0.337 62.760 63.100 -0.005 0.000 0.780 40 P CB 0.861 32.578 31.700 0.028 0.000 0.901 41 C N 3.375 122.646 119.300 -0.047 0.000 3.181 41 C HA 0.510 4.970 4.460 -0.000 0.000 0.362 41 C C -1.556 173.454 174.990 0.032 0.000 1.125 41 C CA -0.500 58.541 59.018 0.038 0.000 1.265 41 C CB -0.040 27.796 27.740 0.161 0.000 1.632 41 C HN 0.442 nan 8.230 nan 0.000 0.525 42 L N 4.296 125.613 121.223 0.157 0.000 2.325 42 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 42 L C -0.110 176.941 176.870 0.301 0.000 1.023 42 L CA -0.156 54.784 54.840 0.167 0.000 0.811 42 L CB 1.634 43.784 42.059 0.151 0.000 1.249 42 L HN 0.662 nan 8.230 nan 0.000 0.431 43 E N 2.339 122.713 120.200 0.290 0.000 2.367 43 E HA 0.624 4.974 4.350 -0.000 0.000 0.273 43 E C -1.572 175.367 176.600 0.564 0.000 0.903 43 E CA -0.664 55.974 56.400 0.397 0.000 0.764 43 E CB 2.912 32.793 29.700 0.300 0.000 1.252 43 E HN 0.356 nan 8.360 nan 0.000 0.446 44 F N -0.528 119.569 119.950 0.245 0.000 2.643 44 F HA 0.921 5.448 4.527 -0.000 0.000 0.314 44 F C -1.420 174.165 175.800 -0.358 0.000 1.096 44 F CA -1.176 56.812 58.000 -0.021 0.000 0.953 44 F CB 1.347 40.234 39.000 -0.188 0.000 1.345 44 F HN 0.517 nan 8.300 nan 0.000 0.468 45 A N 0.887 123.330 122.820 -0.628 0.000 2.589 45 A HA 0.577 4.897 4.320 -0.000 0.000 0.296 45 A C -1.092 176.264 177.584 -0.380 0.000 1.062 45 A CA -0.745 50.820 52.037 -0.786 0.000 0.686 45 A CB 1.234 19.280 19.000 -1.590 0.000 1.282 45 A HN 1.038 nan 8.150 nan 0.000 0.404 46 E N 1.321 121.394 120.200 -0.212 0.000 2.392 46 E HA 0.359 4.709 4.350 -0.000 0.000 0.256 46 E C 0.546 177.148 176.600 0.004 0.000 1.145 46 E CA 0.055 56.431 56.400 -0.038 0.000 0.929 46 E CB 0.597 30.298 29.700 0.002 0.000 0.998 46 E HN 0.390 nan 8.360 nan 0.000 0.442 47 S N 1.464 117.249 115.700 0.141 0.000 2.378 47 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 47 S C 1.137 175.808 174.600 0.118 0.000 1.052 47 S CA 1.800 60.154 58.200 0.256 0.000 1.084 47 S CB -0.478 62.874 63.200 0.254 0.000 0.950 47 S HN 0.598 nan 8.310 nan 0.000 0.440 48 D N 1.182 121.629 120.400 0.079 0.000 2.311 48 D HA -0.068 4.572 4.640 -0.000 0.000 0.212 48 D C 0.950 177.266 176.300 0.027 0.000 0.972 48 D CA 0.944 54.982 54.000 0.063 0.000 0.887 48 D CB -0.089 40.742 40.800 0.051 0.000 0.915 48 D HN 0.558 nan 8.370 nan 0.000 0.497 49 K N -0.400 119.971 120.400 -0.047 0.000 2.646 49 K HA 0.443 4.763 4.320 -0.000 0.000 0.206 49 K C 1.065 177.559 176.600 -0.178 0.000 1.069 49 K CA -0.141 56.097 56.287 -0.081 0.000 1.067 49 K CB 1.395 33.827 32.500 -0.113 0.000 0.807 49 K HN -0.101 nan 8.250 nan 0.000 0.482 50 A N 0.633 123.310 122.820 -0.237 0.000 1.930 50 A HA 0.053 4.373 4.320 -0.000 0.000 0.215 50 A C 0.281 177.679 177.584 -0.311 0.000 1.176 50 A CA 0.918 52.690 52.037 -0.442 0.000 0.632 50 A CB -0.154 18.228 19.000 -1.029 0.000 0.819 50 A HN 0.246 nan 8.150 nan 0.000 0.445 51 Y N -0.995 119.288 120.300 -0.028 0.000 2.487 51 Y HA 0.455 5.005 4.550 -0.000 0.000 0.337 51 Y C 0.497 176.378 175.900 -0.032 0.000 1.076 51 Y CA -1.339 56.710 58.100 -0.084 0.000 1.115 51 Y CB 1.160 39.529 38.460 -0.153 0.000 1.235 51 Y HN 0.132 nan 8.280 nan 0.000 0.468 52 V N 0.554 120.520 119.914 0.086 0.000 2.814 52 V HA 0.411 4.531 4.120 -0.000 0.000 0.307 52 V C 0.071 176.213 176.094 0.079 0.000 1.089 52 V CA -0.271 62.050 62.300 0.036 0.000 1.212 52 V CB 0.086 31.833 31.823 -0.128 0.000 0.912 52 V HN 0.839 nan 8.190 nan 0.000 0.497 53 S N 1.830 117.602 115.700 0.121 0.000 2.720 53 S HA 0.585 5.055 4.470 -0.000 0.000 0.287 53 S C -0.126 174.581 174.600 0.178 0.000 1.168 53 S CA -0.780 57.495 58.200 0.125 0.000 0.832 53 S CB 2.027 65.287 63.200 0.099 0.000 1.166 53 S HN 0.724 nan 8.310 nan 0.000 0.493 54 N N 0.136 118.919 118.700 0.138 0.000 2.200 54 N HA 0.188 4.928 4.740 -0.000 0.000 0.224 54 N C 0.659 176.195 175.510 0.043 0.000 1.179 54 N CA 0.056 53.185 53.050 0.132 0.000 0.877 54 N CB 0.332 38.883 38.487 0.106 0.000 1.072 54 N HN 0.693 nan 8.380 nan 0.000 0.519 55 E N 1.071 121.297 120.200 0.043 0.000 2.108 55 E HA -0.179 4.171 4.350 -0.000 0.000 0.203 55 E C 1.243 177.784 176.600 -0.098 0.000 1.022 55 E CA 1.656 58.050 56.400 -0.010 0.000 0.823 55 E CB -0.012 29.702 29.700 0.023 0.000 0.744 55 E HN 0.152 nan 8.360 nan 0.000 0.456 56 S N 0.207 115.848 115.700 -0.098 0.000 2.474 56 S HA -0.074 4.396 4.470 -0.000 0.000 0.235 56 S C 1.915 175.965 174.600 -0.916 0.000 0.997 56 S CA 0.622 58.632 58.200 -0.317 0.000 0.949 56 S CB -0.061 63.071 63.200 -0.114 0.000 0.766 56 S HN 0.398 nan 8.310 nan 0.000 0.517 57 A N 1.291 123.603 122.820 -0.846 0.000 2.125 57 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 57 A C 1.881 179.097 177.584 -0.615 0.000 1.156 57 A CA 0.721 52.124 52.037 -1.057 0.000 0.671 57 A CB -0.665 18.122 19.000 -0.355 0.000 0.794 57 A HN 0.567 nan 8.150 nan 0.000 0.459 58 I N -1.098 119.235 120.570 -0.395 0.000 2.700 58 I HA -0.187 3.983 4.170 -0.000 0.000 0.261 58 I C 2.011 178.021 176.117 -0.179 0.000 1.219 58 I CA 0.987 62.163 61.300 -0.207 0.000 1.463 58 I CB -0.060 37.860 38.000 -0.133 0.000 1.092 58 I HN 0.297 nan 8.210 nan 0.000 0.452 59 R N -0.336 119.997 120.500 -0.280 0.000 2.317 59 R HA 0.116 4.456 4.340 -0.000 0.000 0.208 59 R C -0.154 176.223 176.300 0.129 0.000 0.914 59 R CA -0.115 55.933 56.100 -0.086 0.000 1.060 59 R CB 0.183 30.449 30.300 -0.058 0.000 1.015 59 R HN 0.112 nan 8.270 nan 0.000 0.498 60 F N -0.170 119.718 119.950 -0.103 0.000 2.380 60 F HA 0.458 4.985 4.527 -0.000 0.000 0.321 60 F C 1.481 177.236 175.800 -0.074 0.000 1.103 60 F CA -1.661 56.273 58.000 -0.111 0.000 1.067 60 F CB 0.018 38.924 39.000 -0.158 0.000 1.265 60 F HN -0.095 nan 8.300 nan 0.000 0.517 61 G N -0.374 108.509 108.800 0.138 0.000 2.773 61 G HA2 0.245 4.205 3.960 -0.000 0.000 0.186 61 G HA3 0.245 4.205 3.960 -0.000 0.000 0.186 61 G C -0.521 174.411 174.900 0.053 0.000 1.411 61 G CA -0.510 44.622 45.100 0.054 0.000 1.054 61 G HN 0.448 nan 8.290 nan 0.000 0.579 62 S N 0.658 116.366 115.700 0.012 0.000 3.697 62 S HA 0.257 4.727 4.470 -0.000 0.000 0.207 62 S C 0.600 175.188 174.600 -0.020 0.000 1.459 62 S CA -0.189 58.017 58.200 0.009 0.000 1.122 62 S CB -0.172 63.029 63.200 0.002 0.000 1.311 62 S HN 0.899 nan 8.310 nan 0.000 0.487 63 V N -1.133 118.754 119.914 -0.045 0.000 2.909 63 V HA 0.292 4.412 4.120 -0.000 0.000 0.362 63 V C 1.143 177.158 176.094 -0.131 0.000 1.356 63 V CA -0.121 62.100 62.300 -0.131 0.000 1.195 63 V CB -0.257 31.410 31.823 -0.259 0.000 1.256 63 V HN 0.513 nan 8.190 nan 0.000 0.567 64 S N -1.260 114.459 115.700 0.032 0.000 2.527 64 S HA 0.043 4.513 4.470 -0.000 0.000 0.222 64 S C 0.915 175.524 174.600 0.015 0.000 0.985 64 S CA 0.291 58.566 58.200 0.125 0.000 0.921 64 S CB -0.864 62.439 63.200 0.172 0.000 0.772 64 S HN 0.628 nan 8.310 nan 0.000 0.529 65 C N 2.556 121.844 119.300 -0.019 0.000 2.419 65 C HA 0.140 4.600 4.460 -0.000 0.000 0.398 65 C C 1.480 176.425 174.990 -0.074 0.000 1.498 65 C CA -0.021 58.975 59.018 -0.037 0.000 1.494 65 C CB -1.960 25.769 27.740 -0.019 0.000 2.485 65 C HN 0.808 nan 8.230 nan 0.000 0.608 66 L N 2.220 123.358 121.223 -0.141 0.000 3.843 66 L HA -0.242 4.098 4.340 -0.000 0.000 0.411 66 L C -0.256 176.441 176.870 -0.289 0.000 1.205 66 L CA 0.442 55.185 54.840 -0.162 0.000 0.945 66 L CB -1.534 40.524 42.059 -0.001 0.000 1.929 66 L HN 0.846 nan 8.230 nan 0.000 0.934 67 Y N 0.103 120.043 120.300 -0.599 0.000 2.364 67 Y HA 0.656 5.206 4.550 -0.000 0.000 0.340 67 Y C -0.505 175.004 175.900 -0.651 0.000 0.975 67 Y CA -0.803 57.077 58.100 -0.367 0.000 1.089 67 Y CB 1.057 39.483 38.460 -0.057 0.000 1.192 67 Y HN 0.033 nan 8.280 nan 0.000 0.454 68 Y N 3.126 123.068 120.300 -0.597 0.000 2.544 68 Y HA 0.321 4.871 4.550 -0.000 0.000 0.342 68 Y C -0.607 175.022 175.900 -0.451 0.000 1.062 68 Y CA -1.447 56.475 58.100 -0.296 0.000 1.023 68 Y CB 1.487 39.860 38.460 -0.145 0.000 1.308 68 Y HN 0.529 nan 8.280 nan 0.000 0.457 69 D N 1.586 121.996 120.400 0.017 0.000 2.312 69 D HA 0.197 4.837 4.640 -0.000 0.000 0.248 69 D C -0.065 176.277 176.300 0.069 0.000 1.086 69 D CA 0.143 54.168 54.000 0.042 0.000 0.948 69 D CB 0.884 41.768 40.800 0.140 0.000 1.162 69 D HN 0.693 nan 8.370 nan 0.000 0.446 70 N N 0.157 118.915 118.700 0.097 0.000 2.925 70 N HA -0.183 4.557 4.740 -0.000 0.000 0.244 70 N C 0.944 176.559 175.510 0.175 0.000 1.000 70 N CA 0.586 53.731 53.050 0.158 0.000 0.895 70 N CB -0.815 37.758 38.487 0.143 0.000 1.119 70 N HN 0.454 nan 8.380 nan 0.000 0.569 71 R N -0.721 119.789 120.500 0.016 0.000 2.073 71 R HA 0.033 4.373 4.340 -0.000 0.000 0.229 71 R C 0.089 176.330 176.300 -0.098 0.000 1.120 71 R CA 0.883 56.903 56.100 -0.133 0.000 0.967 71 R CB -0.051 30.083 30.300 -0.277 0.000 0.862 71 R HN 0.169 nan 8.270 nan 0.000 0.436 72 Y N -0.357 119.983 120.300 0.065 0.000 2.377 72 Y HA -0.017 4.533 4.550 0.000 0.000 0.330 72 Y C 0.266 176.337 175.900 0.285 0.000 1.108 72 Y CA -0.385 57.772 58.100 0.095 0.000 1.308 72 Y CB 0.344 38.840 38.460 0.060 0.000 1.216 72 Y HN -0.021 nan 8.280 nan 0.000 0.518 73 W N 0.397 121.752 121.300 0.091 0.000 3.075 73 W HA 0.482 5.142 4.660 0.000 0.000 0.334 73 W C -0.445 175.978 176.519 -0.160 0.000 1.288 73 W CA -1.369 55.936 57.345 -0.066 0.000 1.095 73 W CB 0.550 29.964 29.460 -0.076 0.000 1.564 73 W HN 0.156 nan 8.180 nan 0.000 0.629 74 T N 2.526 116.950 114.554 -0.217 0.000 2.806 74 T HA 0.304 4.654 4.350 -0.000 0.000 0.290 74 T C 0.079 174.605 174.700 -0.290 0.000 0.966 74 T CA -0.506 61.320 62.100 -0.456 0.000 1.060 74 T CB 0.479 68.725 68.868 -1.036 0.000 0.927 74 T HN 0.239 nan 8.240 nan 0.000 0.485 75 M N 4.315 123.899 119.600 -0.027 0.000 2.200 75 M HA 0.205 4.685 4.480 -0.000 0.000 0.355 75 M C -0.477 176.046 176.300 0.372 0.000 1.283 75 M CA -0.506 54.898 55.300 0.173 0.000 1.124 75 M CB 0.573 33.242 32.600 0.116 0.000 1.625 75 M HN 0.719 nan 8.290 nan 0.000 0.463 76 W N 8.661 130.145 121.300 0.307 0.000 2.387 76 W HA 0.194 4.854 4.660 -0.000 0.000 0.310 76 W C -0.120 176.502 176.519 0.171 0.000 1.181 76 W CA -0.216 57.314 57.345 0.309 0.000 1.333 76 W CB 0.506 30.099 29.460 0.222 0.000 1.286 76 W HN 0.916 nan 8.180 nan 0.000 0.455 77 K N 1.988 122.144 120.400 -0.406 0.000 1.692 77 K HA -0.309 4.011 4.320 -0.000 0.000 0.132 77 K C -0.352 176.194 176.600 -0.090 0.000 1.028 77 K CA 1.588 57.667 56.287 -0.346 0.000 0.304 77 K CB -1.358 30.853 32.500 -0.482 0.000 0.686 77 K HN 0.547 nan 8.250 nan 0.000 0.815 78 L N 0.532 121.727 121.223 -0.047 0.000 2.409 78 L HA 0.463 4.803 4.340 -0.000 0.000 0.255 78 L C -2.554 174.284 176.870 -0.054 0.000 1.027 78 L CA -2.238 52.601 54.840 -0.002 0.000 0.834 78 L CB 2.005 44.090 42.059 0.042 0.000 1.426 78 L HN 0.278 nan 8.230 nan 0.000 0.411 79 P HA 0.134 nan 4.420 nan 0.000 0.265 79 P C -0.609 176.365 177.300 -0.543 0.000 1.193 79 P CA 0.200 63.070 63.100 -0.385 0.000 0.765 79 P CB 0.333 31.611 31.700 -0.704 0.000 0.823 80 M N 3.179 122.617 119.600 -0.270 0.000 3.596 80 M HA 0.172 4.652 4.480 -0.000 0.000 0.219 80 M C -0.408 175.836 176.300 -0.092 0.000 1.471 80 M CA -0.082 55.144 55.300 -0.123 0.000 1.644 80 M CB -0.965 31.631 32.600 -0.007 0.000 1.083 80 M HN 0.187 nan 8.290 nan 0.000 0.579 81 F N 1.039 121.043 119.950 0.091 0.000 2.607 81 F HA 0.222 4.749 4.527 -0.000 0.000 0.374 81 F C 1.647 177.484 175.800 0.062 0.000 1.104 81 F CA 1.136 59.182 58.000 0.078 0.000 1.296 81 F CB -0.120 38.914 39.000 0.057 0.000 1.085 81 F HN 0.778 nan 8.300 nan 0.000 0.584 82 G N 1.121 110.066 108.800 0.242 0.000 2.189 82 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 82 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 82 G C 0.319 175.278 174.900 0.099 0.000 0.975 82 G CA -0.153 45.034 45.100 0.145 0.000 0.644 82 G HN 0.964 nan 8.290 nan 0.000 0.537 83 C N 0.987 120.344 119.300 0.094 0.000 2.651 83 C HA 0.618 5.078 4.460 -0.000 0.000 0.410 83 C C 1.734 176.755 174.990 0.052 0.000 1.372 83 C CA 0.309 59.367 59.018 0.066 0.000 1.707 83 C CB -0.340 27.436 27.740 0.059 0.000 2.501 83 C HN 0.518 nan 8.230 nan 0.000 0.598 84 R N 1.921 122.445 120.500 0.040 0.000 2.509 84 R HA 0.175 4.515 4.340 -0.000 0.000 0.297 84 R C -0.697 175.618 176.300 0.024 0.000 0.951 84 R CA -0.123 55.992 56.100 0.025 0.000 1.103 84 R CB 0.252 30.564 30.300 0.019 0.000 1.283 84 R HN 0.750 nan 8.270 nan 0.000 0.534 85 D N 0.490 120.909 120.400 0.032 0.000 2.440 85 D HA 0.215 4.855 4.640 -0.000 0.000 0.239 85 D C -1.967 174.357 176.300 0.038 0.000 1.084 85 D CA -2.475 51.544 54.000 0.032 0.000 0.843 85 D CB 2.028 42.847 40.800 0.032 0.000 1.097 85 D HN -0.238 nan 8.370 nan 0.000 0.531 86 P HA -0.154 nan 4.420 nan 0.000 0.217 86 P C 1.564 178.891 177.300 0.045 0.000 1.148 86 P CA 1.075 64.203 63.100 0.048 0.000 0.828 86 P CB 0.117 31.846 31.700 0.048 0.000 0.783 87 M N -1.092 118.531 119.600 0.038 0.000 2.213 87 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 87 M C 2.040 178.362 176.300 0.038 0.000 1.062 87 M CA 1.678 56.998 55.300 0.034 0.000 1.105 87 M CB -1.677 30.940 32.600 0.028 0.000 1.385 87 M HN 0.122 nan 8.290 nan 0.000 0.417 88 Q N -0.387 119.439 119.800 0.043 0.000 2.124 88 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 88 Q C 2.246 178.281 176.000 0.058 0.000 0.977 88 Q CA 1.297 57.130 55.803 0.051 0.000 0.850 88 Q CB -0.083 28.687 28.738 0.053 0.000 0.901 88 Q HN 0.353 nan 8.270 nan 0.000 0.429 89 V N 1.052 120.998 119.914 0.055 0.000 2.307 89 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 89 V C 2.178 178.296 176.094 0.040 0.000 1.045 89 V CA 1.512 63.844 62.300 0.054 0.000 1.024 89 V CB -0.540 31.315 31.823 0.054 0.000 0.651 89 V HN 0.358 nan 8.190 nan 0.000 0.449 90 L N -0.578 120.668 121.223 0.037 0.000 2.131 90 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 90 L C 2.717 179.594 176.870 0.011 0.000 1.092 90 L CA 1.558 56.412 54.840 0.024 0.000 0.759 90 L CB -0.565 41.511 42.059 0.029 0.000 0.903 90 L HN 0.235 nan 8.230 nan 0.000 0.435 91 R N -0.157 120.358 120.500 0.026 0.000 2.092 91 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 91 R C 2.291 178.611 176.300 0.033 0.000 1.119 91 R CA 0.962 57.078 56.100 0.028 0.000 0.970 91 R CB 0.062 30.388 30.300 0.043 0.000 0.864 91 R HN 0.218 nan 8.270 nan 0.000 0.440 92 E N 0.285 120.519 120.200 0.058 0.000 2.152 92 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 92 E C 1.944 178.485 176.600 -0.099 0.000 0.983 92 E CA 0.866 57.323 56.400 0.095 0.000 0.818 92 E CB -0.037 29.782 29.700 0.198 0.000 0.758 92 E HN 0.424 nan 8.360 nan 0.000 0.467 93 I N 0.447 120.958 120.570 -0.098 0.000 2.226 93 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 93 I C 2.323 178.318 176.117 -0.204 0.000 1.100 93 I CA 0.777 61.975 61.300 -0.169 0.000 1.374 93 I CB -0.292 37.654 38.000 -0.090 0.000 1.057 93 I HN -0.052 nan 8.210 nan 0.000 0.413 94 V N 1.100 120.939 119.914 -0.125 0.000 2.295 94 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 94 V C 2.736 178.735 176.094 -0.157 0.000 1.049 94 V CA 2.065 64.296 62.300 -0.115 0.000 1.024 94 V CB -1.074 30.715 31.823 -0.057 0.000 0.648 94 V HN 0.499 nan 8.190 nan 0.000 0.447 95 A N -1.022 121.720 122.820 -0.131 0.000 1.902 95 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 95 A C 2.437 179.768 177.584 -0.422 0.000 1.181 95 A CA 2.148 54.129 52.037 -0.093 0.000 0.623 95 A CB -1.206 17.895 19.000 0.169 0.000 0.818 95 A HN 0.617 nan 8.150 nan 0.000 0.443 96 C N -0.058 118.663 119.300 -0.966 0.000 2.436 96 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 96 C C 3.209 177.743 174.990 -0.759 0.000 1.241 96 C CA 2.342 60.334 59.018 -1.710 0.000 1.721 96 C CB -1.451 25.216 27.740 -1.789 0.000 2.043 96 C HN 0.743 nan 8.230 nan 0.000 0.472 97 T N -1.059 113.210 114.554 -0.474 0.000 2.881 97 T HA -0.211 4.139 4.350 -0.000 0.000 0.270 97 T C 1.849 176.415 174.700 -0.224 0.000 1.068 97 T CA 1.841 63.774 62.100 -0.278 0.000 1.131 97 T CB -0.513 68.232 68.868 -0.205 0.000 0.871 97 T HN 0.762 nan 8.240 nan 0.000 0.479 98 K N 1.330 121.589 120.400 -0.236 0.000 2.103 98 K HA 0.202 4.522 4.320 -0.000 0.000 0.204 98 K C 2.563 179.034 176.600 -0.215 0.000 1.052 98 K CA 0.904 57.085 56.287 -0.176 0.000 0.945 98 K CB -0.477 31.945 32.500 -0.129 0.000 0.722 98 K HN 0.378 nan 8.250 nan 0.000 0.443 99 A N 0.211 122.857 122.820 -0.289 0.000 1.968 99 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 99 A C 0.435 177.543 177.584 -0.793 0.000 1.169 99 A CA 0.716 52.477 52.037 -0.460 0.000 0.638 99 A CB -0.052 18.746 19.000 -0.336 0.000 0.812 99 A HN 0.289 nan 8.150 nan 0.000 0.446 100 F N -0.390 119.405 119.950 -0.258 0.000 2.622 100 F HA 0.301 4.828 4.527 0.000 0.000 0.338 100 F C -1.685 173.997 175.800 -0.197 0.000 1.334 100 F CA -1.787 56.081 58.000 -0.221 0.000 1.179 100 F CB 1.456 40.256 39.000 -0.333 0.000 1.471 100 F HN 0.071 nan 8.300 nan 0.000 0.576 101 P HA -0.132 nan 4.420 nan 0.000 0.222 101 P C 0.285 177.543 177.300 -0.069 0.000 1.147 101 P CA 1.428 64.481 63.100 -0.079 0.000 0.790 101 P CB 0.464 32.113 31.700 -0.084 0.000 0.780 102 D N -0.687 119.695 120.400 -0.029 0.000 2.363 102 D HA 0.255 4.895 4.640 -0.000 0.000 0.214 102 D C 0.806 177.067 176.300 -0.065 0.000 1.093 102 D CA 0.000 53.972 54.000 -0.047 0.000 0.837 102 D CB 0.619 41.414 40.800 -0.007 0.000 0.948 102 D HN 0.151 nan 8.370 nan 0.000 0.507 103 A N 0.100 122.897 122.820 -0.038 0.000 2.281 103 A HA 0.518 4.838 4.320 -0.000 0.000 0.329 103 A C -0.819 176.661 177.584 -0.173 0.000 1.122 103 A CA -0.494 51.518 52.037 -0.042 0.000 0.850 103 A CB 0.760 19.811 19.000 0.086 0.000 1.207 103 A HN -0.018 nan 8.150 nan 0.000 0.495 104 Y N 0.035 120.206 120.300 -0.216 0.000 2.319 104 Y HA 0.441 4.991 4.550 0.000 0.000 0.328 104 Y C 0.196 176.015 175.900 -0.134 0.000 1.133 104 Y CA 0.434 58.376 58.100 -0.263 0.000 1.265 104 Y CB 1.362 39.564 38.460 -0.430 0.000 1.218 104 Y HN 0.336 nan 8.280 nan 0.000 0.508 105 V N 4.633 124.613 119.914 0.111 0.000 2.686 105 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 105 V C -0.768 175.416 176.094 0.150 0.000 1.065 105 V CA -1.201 61.205 62.300 0.176 0.000 0.894 105 V CB 1.966 33.784 31.823 -0.008 0.000 1.004 105 V HN 0.781 nan 8.190 nan 0.000 0.424 106 R N 3.605 124.215 120.500 0.182 0.000 2.744 106 R HA 0.863 5.203 4.340 -0.000 0.000 0.279 106 R C -1.741 174.460 176.300 -0.165 0.000 0.977 106 R CA -0.877 55.188 56.100 -0.059 0.000 0.906 106 R CB 2.345 32.556 30.300 -0.148 0.000 1.197 106 R HN 0.548 nan 8.270 nan 0.000 0.463 107 L N 3.286 124.272 121.223 -0.394 0.000 2.295 107 L HA 0.572 4.912 4.340 -0.000 0.000 0.285 107 L C -0.589 176.013 176.870 -0.447 0.000 1.035 107 L CA -0.407 54.185 54.840 -0.413 0.000 0.806 107 L CB 1.743 43.468 42.059 -0.557 0.000 1.214 107 L HN 0.685 nan 8.230 nan 0.000 0.426 108 V N 1.997 121.709 119.914 -0.337 0.000 3.158 108 V HA 1.078 5.198 4.120 -0.000 0.000 0.311 108 V C -0.762 175.071 176.094 -0.434 0.000 1.181 108 V CA -0.223 61.831 62.300 -0.410 0.000 1.054 108 V CB 1.425 32.943 31.823 -0.509 0.000 1.085 108 V HN 1.223 nan 8.190 nan 0.000 0.446 109 A N 0.885 123.372 122.820 -0.554 0.000 2.547 109 A HA 0.899 5.219 4.320 -0.000 0.000 0.297 109 A C -1.514 175.714 177.584 -0.594 0.000 1.056 109 A CA -0.419 51.359 52.037 -0.432 0.000 0.688 109 A CB 1.376 20.318 19.000 -0.096 0.000 1.282 109 A HN 0.887 nan 8.150 nan 0.000 0.400 110 F N 0.974 120.891 119.950 -0.055 0.000 2.470 110 F HA 0.554 5.081 4.527 -0.000 0.000 0.329 110 F C 0.290 176.070 175.800 -0.034 0.000 1.072 110 F CA -0.520 57.438 58.000 -0.070 0.000 0.989 110 F CB 1.770 40.767 39.000 -0.004 0.000 1.193 110 F HN 0.535 nan 8.300 nan 0.000 0.481 111 D N 1.750 122.223 120.400 0.121 0.000 2.425 111 D HA 0.087 4.727 4.640 -0.000 0.000 0.240 111 D C 0.368 176.768 176.300 0.166 0.000 1.080 111 D CA -0.320 53.761 54.000 0.135 0.000 0.836 111 D CB 0.847 41.627 40.800 -0.033 0.000 1.125 111 D HN 0.655 nan 8.370 nan 0.000 0.525 112 N N 3.344 122.162 118.700 0.197 0.000 2.494 112 N HA -0.142 4.598 4.740 -0.000 0.000 0.182 112 N C 0.799 176.367 175.510 0.098 0.000 1.076 112 N CA 0.513 53.645 53.050 0.138 0.000 0.908 112 N CB 0.277 38.850 38.487 0.143 0.000 0.967 112 N HN 0.375 nan 8.380 nan 0.000 0.449 113 Q N 1.457 121.324 119.800 0.111 0.000 2.033 113 Q HA -0.019 4.321 4.340 -0.000 0.000 0.196 113 Q C 1.543 177.580 176.000 0.063 0.000 0.970 113 Q CA 1.404 57.258 55.803 0.084 0.000 0.828 113 Q CB -0.153 28.645 28.738 0.100 0.000 0.895 113 Q HN 0.739 nan 8.270 nan 0.000 0.440 114 K N 0.703 121.142 120.400 0.064 0.000 2.404 114 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 114 K C 0.093 176.713 176.600 0.034 0.000 1.023 114 K CA -0.111 56.200 56.287 0.040 0.000 1.094 114 K CB 0.250 32.769 32.500 0.032 0.000 0.841 114 K HN 0.035 nan 8.250 nan 0.000 0.523 115 Q N 1.151 120.980 119.800 0.047 0.000 2.420 115 Q HA -0.199 4.141 4.340 -0.000 0.000 0.367 115 Q C -1.470 174.556 176.000 0.043 0.000 1.369 115 Q CA 0.260 56.090 55.803 0.044 0.000 1.080 115 Q CB -0.682 28.070 28.738 0.023 0.000 1.223 115 Q HN 0.314 nan 8.270 nan 0.000 0.315 116 V N 1.928 121.884 119.914 0.070 0.000 3.236 116 V HA 0.243 4.363 4.120 -0.000 0.000 0.287 116 V C -1.269 174.892 176.094 0.113 0.000 1.491 116 V CA -0.492 61.853 62.300 0.075 0.000 1.037 116 V CB 2.192 34.020 31.823 0.008 0.000 1.160 116 V HN 0.592 nan 8.190 nan 0.000 0.453 117 Q N 2.210 122.089 119.800 0.130 0.000 2.311 117 Q HA 0.262 4.602 4.340 -0.000 0.000 0.272 117 Q C 0.468 176.337 176.000 -0.218 0.000 1.012 117 Q CA 0.269 56.040 55.803 -0.053 0.000 0.891 117 Q CB 1.015 29.681 28.738 -0.121 0.000 1.201 117 Q HN 0.736 nan 8.270 nan 0.000 0.391 118 I N 1.046 121.378 120.570 -0.396 0.000 4.057 118 I HA 0.242 4.412 4.170 -0.000 0.000 0.334 118 I C -0.320 175.533 176.117 -0.440 0.000 1.308 118 I CA -0.085 60.902 61.300 -0.522 0.000 1.125 118 I CB 0.122 37.503 38.000 -1.032 0.000 1.034 118 I HN 0.578 nan 8.210 nan 0.000 0.401 119 M N -0.454 118.941 119.600 -0.343 0.000 2.833 119 M HA 0.914 5.394 4.480 -0.000 0.000 0.270 119 M C -0.575 175.621 176.300 -0.175 0.000 1.209 119 M CA -0.672 54.524 55.300 -0.175 0.000 0.826 119 M CB 1.314 33.914 32.600 0.000 0.000 1.657 119 M HN 0.139 nan 8.290 nan 0.000 0.492 120 G N 0.805 109.564 108.800 -0.068 0.000 2.402 120 G HA2 0.597 4.557 3.960 -0.000 0.000 0.301 120 G HA3 0.597 4.557 3.960 -0.000 0.000 0.301 120 G C -2.020 172.897 174.900 0.027 0.000 1.615 120 G CA -0.462 44.554 45.100 -0.140 0.000 0.889 120 G HN 1.981 nan 8.290 nan 0.000 0.647 121 F N -0.230 119.688 119.950 -0.054 0.000 2.719 121 F HA 0.764 5.291 4.527 -0.000 0.000 0.309 121 F C -1.167 174.639 175.800 0.011 0.000 1.138 121 F CA -1.620 56.390 58.000 0.017 0.000 0.943 121 F CB 1.183 40.302 39.000 0.198 0.000 1.304 121 F HN 0.594 nan 8.300 nan 0.000 0.445 122 L N 2.648 123.976 121.223 0.175 0.000 2.453 122 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 122 L C 0.665 177.587 176.870 0.087 0.000 1.182 122 L CA 0.278 55.120 54.840 0.002 0.000 0.858 122 L CB 1.504 43.469 42.059 -0.156 0.000 1.120 122 L HN 0.811 nan 8.230 nan 0.000 0.474 123 V N 0.834 120.731 119.914 -0.027 0.000 3.612 123 V HA 0.365 4.485 4.120 -0.000 0.000 0.268 123 V C 0.221 176.276 176.094 -0.065 0.000 1.365 123 V CA 0.044 62.346 62.300 0.003 0.000 1.044 123 V CB -0.279 31.513 31.823 -0.051 0.000 0.820 123 V HN 0.840 nan 8.190 nan 0.000 0.444 124 Q N 1.013 120.742 119.800 -0.119 0.000 2.320 124 Q HA 0.544 4.884 4.340 -0.000 0.000 0.272 124 Q C -1.330 174.490 176.000 -0.301 0.000 1.023 124 Q CA -0.669 55.024 55.803 -0.184 0.000 0.855 124 Q CB 2.889 31.528 28.738 -0.165 0.000 1.367 124 Q HN 0.552 nan 8.270 nan 0.000 0.406 125 R N 4.048 124.310 120.500 -0.397 0.000 2.621 125 R HA 0.570 4.910 4.340 -0.000 0.000 0.292 125 R C -2.563 173.413 176.300 -0.539 0.000 0.969 125 R CA -1.718 53.994 56.100 -0.647 0.000 0.887 125 R CB 1.629 31.581 30.300 -0.580 0.000 1.180 125 R HN 0.434 nan 8.270 nan 0.000 0.450 126 P HA 0.010 nan 4.420 nan 0.000 0.266 126 P C -0.597 176.604 177.300 -0.164 0.000 1.195 126 P CA 0.058 62.952 63.100 -0.343 0.000 0.768 126 P CB 0.802 32.310 31.700 -0.321 0.000 0.838 127 K N 1.156 121.507 120.400 -0.082 0.000 2.360 127 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 127 K C 1.767 178.399 176.600 0.054 0.000 1.046 127 K CA 1.617 57.905 56.287 0.002 0.000 0.945 127 K CB -0.233 32.265 32.500 -0.004 0.000 0.750 127 K HN 0.539 nan 8.250 nan 0.000 0.464 128 S N 0.142 115.865 115.700 0.038 0.000 2.593 128 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 128 S C 0.809 175.485 174.600 0.127 0.000 0.966 128 S CA -0.382 57.859 58.200 0.070 0.000 0.914 128 S CB 0.111 63.341 63.200 0.050 0.000 0.776 128 S HN 0.193 nan 8.310 nan 0.000 0.523 129 A N 2.197 125.122 122.820 0.175 0.000 2.488 129 A HA 0.485 4.805 4.320 -0.000 0.000 0.249 129 A C 0.917 178.731 177.584 0.383 0.000 1.083 129 A CA -0.469 51.756 52.037 0.314 0.000 0.768 129 A CB 0.163 19.374 19.000 0.352 0.000 1.017 129 A HN 0.450 nan 8.150 nan 0.000 0.496 130 R N 1.791 122.457 120.500 0.277 0.000 2.616 130 R HA 0.069 4.409 4.340 -0.000 0.000 0.427 130 R C -0.812 175.542 176.300 0.089 0.000 1.030 130 R CA 0.192 56.357 56.100 0.108 0.000 1.133 130 R CB 0.569 30.896 30.300 0.046 0.000 1.444 130 R HN 0.866 nan 8.270 nan 0.000 0.578 131 D N 0.011 120.570 120.400 0.264 0.000 2.424 131 D HA -0.003 4.637 4.640 -0.000 0.000 0.220 131 D C 0.406 176.873 176.300 0.277 0.000 1.150 131 D CA -0.327 53.796 54.000 0.205 0.000 0.831 131 D CB 0.068 40.994 40.800 0.209 0.000 0.981 131 D HN 0.197 nan 8.370 nan 0.000 0.500 132 W N -0.114 121.236 121.300 0.082 0.000 2.962 132 W HA 0.660 5.320 4.660 -0.000 0.000 0.341 132 W C -0.937 175.587 176.519 0.008 0.000 1.155 132 W CA -0.973 56.414 57.345 0.070 0.000 1.165 132 W CB 0.496 30.047 29.460 0.151 0.000 1.435 132 W HN -0.363 nan 8.180 nan 0.000 0.546 133 Q N 2.554 122.318 119.800 -0.060 0.000 2.342 133 Q HA 0.424 4.764 4.340 -0.000 0.000 0.267 133 Q C -2.115 173.784 176.000 -0.169 0.000 1.038 133 Q CA -1.986 53.644 55.803 -0.289 0.000 0.832 133 Q CB 2.454 31.050 28.738 -0.237 0.000 1.323 133 Q HN 0.195 nan 8.270 nan 0.000 0.448 134 P HA 0.037 nan 4.420 nan 0.000 0.272 134 P C 0.149 177.440 177.300 -0.016 0.000 1.230 134 P CA 0.129 63.190 63.100 -0.064 0.000 0.788 134 P CB 0.724 32.344 31.700 -0.134 0.000 0.949 135 A N 3.243 126.098 122.820 0.058 0.000 1.915 135 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 135 A C 1.518 179.096 177.584 -0.011 0.000 1.198 135 A CA 2.618 54.678 52.037 0.039 0.000 0.647 135 A CB -1.739 17.301 19.000 0.066 0.000 0.825 135 A HN 0.772 nan 8.150 nan 0.000 0.456 136 N N -1.290 117.396 118.700 -0.023 0.000 2.362 136 N HA 0.048 4.788 4.740 -0.000 0.000 0.204 136 N C 0.416 175.877 175.510 -0.082 0.000 1.166 136 N CA 0.494 53.522 53.050 -0.037 0.000 0.831 136 N CB 0.111 38.585 38.487 -0.022 0.000 1.008 136 N HN 0.535 nan 8.380 nan 0.000 0.472 137 K N -0.300 120.020 120.400 -0.133 0.000 2.533 137 K HA 0.259 4.579 4.320 -0.000 0.000 0.202 137 K C 0.708 177.141 176.600 -0.279 0.000 1.096 137 K CA -0.190 55.990 56.287 -0.178 0.000 1.056 137 K CB 0.740 33.134 32.500 -0.176 0.000 0.890 137 K HN 0.092 nan 8.250 nan 0.000 0.552 138 R N 0.885 121.165 120.500 -0.366 0.000 2.236 138 R HA 0.002 4.342 4.340 -0.000 0.000 0.208 138 R C 0.748 176.492 176.300 -0.927 0.000 1.036 138 R CA 0.717 56.375 56.100 -0.735 0.000 1.001 138 R CB 0.252 30.024 30.300 -0.880 0.000 0.896 138 R HN 0.051 nan 8.270 nan 0.000 0.464 139 S N -0.700 114.726 115.700 -0.456 0.000 2.549 139 S HA 0.608 5.078 4.470 -0.000 0.000 0.280 139 S C -0.321 174.213 174.600 -0.111 0.000 1.109 139 S CA -0.947 57.123 58.200 -0.216 0.000 0.905 139 S CB 2.159 65.388 63.200 0.049 0.000 1.081 139 S HN -0.021 nan 8.310 nan 0.000 0.477 140 V N 0.000 119.878 119.914 -0.059 0.000 2.409 140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 140 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 140 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556