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 1u7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTRLPKLAVF DLDYTLWPFW VDTHVDPPFH KSSDGTVRDR RGQNIQLYPE DATA SEQUENCE VPEVLGRLQS LGVPVAAASR TSEIQGANQL LELFDLGKYF IQREIYPGSK DATA SEQUENCE VTHFERLHHK TGVPFSQMVF FDDENRNIID VGRLGVTCIH IRDGMSLQTL DATA SEQUENCE TQGLETFAKA QAG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 T N 1.306 115.886 114.554 0.044 0.000 2.906 2 T HA 0.168 4.518 4.350 -0.000 0.000 0.329 2 T C 0.287 175.040 174.700 0.088 0.000 1.091 2 T CA -0.142 61.992 62.100 0.057 0.000 1.127 2 T CB 0.109 69.012 68.868 0.059 0.000 1.035 2 T HN 0.656 nan 8.240 nan 0.000 0.547 3 R N 1.324 121.885 120.500 0.103 0.000 2.523 3 R HA 0.083 4.423 4.340 -0.000 0.000 0.281 3 R C -0.242 176.208 176.300 0.251 0.000 0.969 3 R CA -0.032 56.162 56.100 0.156 0.000 1.093 3 R CB -0.124 30.268 30.300 0.153 0.000 0.917 3 R HN 0.638 nan 8.270 nan 0.000 0.408 4 L N 7.194 128.517 121.223 0.167 0.000 2.357 4 L HA 0.454 4.794 4.340 -0.000 0.000 0.273 4 L C -1.660 175.180 176.870 -0.050 0.000 1.080 4 L CA -2.231 52.646 54.840 0.061 0.000 0.803 4 L CB 1.491 43.554 42.059 0.008 0.000 1.174 4 L HN 0.630 nan 8.230 nan 0.000 0.443 5 P HA 0.117 nan 4.420 nan 0.000 0.274 5 P C -0.699 176.434 177.300 -0.278 0.000 1.237 5 P CA -0.426 62.154 63.100 -0.867 0.000 0.793 5 P CB 0.986 31.898 31.700 -1.312 0.000 0.977 6 K N 0.145 120.462 120.400 -0.138 0.000 2.426 6 K HA 0.176 4.496 4.320 -0.000 0.000 0.193 6 K C 0.160 176.726 176.600 -0.056 0.000 1.028 6 K CA 0.253 56.510 56.287 -0.051 0.000 1.047 6 K CB 0.012 32.517 32.500 0.008 0.000 0.821 6 K HN 0.235 nan 8.250 nan 0.000 0.513 7 L N -0.207 120.962 121.223 -0.090 0.000 2.641 7 L HA 0.370 4.710 4.340 -0.000 0.000 0.261 7 L C -2.029 174.795 176.870 -0.077 0.000 0.926 7 L CA -0.483 54.324 54.840 -0.055 0.000 0.917 7 L CB 1.840 43.891 42.059 -0.012 0.000 1.361 7 L HN -0.079 nan 8.230 nan 0.000 0.417 8 A N 4.798 127.583 122.820 -0.059 0.000 2.271 8 A HA 0.808 5.127 4.320 -0.000 0.000 0.317 8 A C -1.148 176.382 177.584 -0.089 0.000 1.245 8 A CA -0.498 51.487 52.037 -0.085 0.000 0.857 8 A CB 1.103 20.078 19.000 -0.042 0.000 1.175 8 A HN 0.514 nan 8.150 nan 0.000 0.512 9 V N 2.671 122.540 119.914 -0.074 0.000 2.513 9 V HA 0.604 4.724 4.120 -0.000 0.000 0.299 9 V C -0.841 175.282 176.094 0.049 0.000 1.035 9 V CA -0.304 62.040 62.300 0.072 0.000 0.889 9 V CB 1.030 32.937 31.823 0.140 0.000 0.988 9 V HN 0.727 nan 8.190 nan 0.000 0.440 10 F N 1.706 121.885 119.950 0.380 0.000 2.532 10 F HA 0.528 5.055 4.527 0.000 0.000 0.321 10 F C 0.234 176.193 175.800 0.265 0.000 1.089 10 F CA -0.697 57.483 58.000 0.299 0.000 0.926 10 F CB 1.706 40.789 39.000 0.138 0.000 1.168 10 F HN 0.494 nan 8.300 nan 0.000 0.459 11 D N 0.991 121.610 120.400 0.364 0.000 2.451 11 D HA 0.386 5.026 4.640 -0.000 0.000 0.259 11 D C 0.507 176.818 176.300 0.018 0.000 1.201 11 D CA -0.020 54.116 54.000 0.226 0.000 1.028 11 D CB 1.039 41.947 40.800 0.180 0.000 1.095 11 D HN 0.463 nan 8.370 nan 0.000 0.539 12 L N -0.362 120.774 121.223 -0.144 0.000 2.488 12 L HA 0.193 4.533 4.340 -0.000 0.000 0.186 12 L C 0.332 176.712 176.870 -0.817 0.000 1.124 12 L CA -0.213 54.255 54.840 -0.619 0.000 0.838 12 L CB -0.255 41.454 42.059 -0.583 0.000 1.107 12 L HN 0.267 nan 8.230 nan 0.000 0.494 13 D N 0.517 120.751 120.400 -0.277 0.000 2.493 13 D HA -0.020 4.620 4.640 -0.000 0.000 0.240 13 D C -0.218 176.081 176.300 -0.002 0.000 1.142 13 D CA 0.464 54.433 54.000 -0.051 0.000 0.872 13 D CB 0.247 41.345 40.800 0.496 0.000 1.173 13 D HN 0.120 nan 8.370 nan 0.000 0.467 14 Y N 0.045 120.265 120.300 -0.133 0.000 3.978 14 Y HA -0.338 4.212 4.550 -0.000 0.000 0.219 14 Y C 1.419 177.300 175.900 -0.031 0.000 1.153 14 Y CA 1.118 59.216 58.100 -0.003 0.000 1.718 14 Y CB -1.721 36.706 38.460 -0.055 0.000 1.541 14 Y HN 0.412 nan 8.280 nan 0.000 0.640 15 T N -2.287 112.235 114.554 -0.054 0.000 3.358 15 T HA 0.226 4.576 4.350 -0.000 0.000 0.263 15 T C 1.426 175.999 174.700 -0.212 0.000 0.998 15 T CA 0.470 62.479 62.100 -0.151 0.000 1.130 15 T CB 0.048 68.867 68.868 -0.082 0.000 1.165 15 T HN 0.189 nan 8.240 nan 0.000 0.426 16 L N -0.085 120.913 121.223 -0.376 0.000 2.408 16 L HA 0.333 4.673 4.340 -0.000 0.000 0.215 16 L C -0.013 176.753 176.870 -0.173 0.000 1.081 16 L CA 0.164 54.788 54.840 -0.360 0.000 0.840 16 L CB 0.194 41.893 42.059 -0.600 0.000 1.002 16 L HN 0.443 nan 8.230 nan 0.000 0.468 17 W N -1.554 119.579 121.300 -0.280 0.000 3.138 17 W HA 0.442 5.102 4.660 0.000 0.000 0.331 17 W C -2.748 173.145 176.519 -1.043 0.000 1.166 17 W CA -2.869 54.008 57.345 -0.780 0.000 1.212 17 W CB -0.243 28.594 29.460 -1.038 0.000 1.399 17 W HN -0.308 nan 8.180 nan 0.000 0.514 18 P HA 0.110 nan 4.420 nan 0.000 0.232 18 P C -0.891 175.847 177.300 -0.937 0.000 1.738 18 P CA 0.640 63.172 63.100 -0.947 0.000 0.948 18 P CB -0.847 30.370 31.700 -0.805 0.000 1.943 19 F N -3.133 116.081 119.950 -1.227 0.000 2.944 19 F HA 0.497 5.024 4.527 -0.000 0.000 0.324 19 F C -2.131 173.499 175.800 -0.284 0.000 1.151 19 F CA -1.808 55.610 58.000 -0.971 0.000 0.883 19 F CB 0.336 39.033 39.000 -0.505 0.000 1.341 19 F HN -0.217 nan 8.300 nan 0.000 0.456 20 W N 2.625 124.441 121.300 0.859 0.000 2.314 20 W HA 0.492 5.152 4.660 0.000 0.000 0.310 20 W C 1.037 177.979 176.519 0.705 0.000 1.075 20 W CA -1.132 56.621 57.345 0.680 0.000 1.253 20 W CB 1.757 31.539 29.460 0.537 0.000 1.238 20 W HN 0.664 nan 8.180 nan 0.000 0.440 21 V N 3.820 124.241 119.914 0.846 0.000 2.867 21 V HA -0.263 3.857 4.120 -0.000 0.000 0.260 21 V C 1.609 177.961 176.094 0.429 0.000 1.099 21 V CA 2.652 65.330 62.300 0.629 0.000 1.122 21 V CB -0.373 31.761 31.823 0.519 0.000 0.708 21 V HN 0.554 nan 8.190 nan 0.000 0.490 22 D N -2.471 118.172 120.400 0.406 0.000 2.339 22 D HA 0.024 4.664 4.640 -0.000 0.000 0.217 22 D C 1.400 177.813 176.300 0.189 0.000 1.050 22 D CA 1.040 55.189 54.000 0.247 0.000 0.856 22 D CB 0.422 41.338 40.800 0.193 0.000 0.922 22 D HN 0.448 nan 8.370 nan 0.000 0.518 23 T N -1.301 113.409 114.554 0.259 0.000 3.232 23 T HA 0.073 4.423 4.350 -0.000 0.000 0.259 23 T C 1.105 175.830 174.700 0.041 0.000 0.987 23 T CA 0.130 62.302 62.100 0.119 0.000 1.096 23 T CB -0.221 68.713 68.868 0.112 0.000 1.131 23 T HN 0.145 nan 8.240 nan 0.000 0.445 24 H N 1.180 120.393 119.070 0.239 0.000 2.529 24 H HA 0.322 4.878 4.556 -0.000 0.000 0.277 24 H C 0.863 176.127 175.328 -0.106 0.000 0.999 24 H CA 0.553 56.640 56.048 0.065 0.000 1.256 24 H CB 0.203 29.984 29.762 0.032 0.000 1.402 24 H HN 0.243 nan 8.280 nan 0.000 0.566 25 V N -2.444 117.467 119.914 -0.005 0.000 3.126 25 V HA 0.401 4.521 4.120 -0.000 0.000 0.314 25 V C -0.961 175.094 176.094 -0.065 0.000 1.138 25 V CA -1.228 61.022 62.300 -0.083 0.000 1.034 25 V CB 2.995 34.744 31.823 -0.124 0.000 1.075 25 V HN -0.074 nan 8.190 nan 0.000 0.442 26 D N 2.063 122.369 120.400 -0.156 0.000 2.446 26 D HA 0.461 5.101 4.640 -0.000 0.000 0.251 26 D C -2.837 173.194 176.300 -0.448 0.000 1.137 26 D CA -1.087 52.786 54.000 -0.212 0.000 0.890 26 D CB 1.704 42.422 40.800 -0.138 0.000 1.071 26 D HN 0.422 nan 8.370 nan 0.000 0.528 27 P HA 0.128 nan 4.420 nan 0.000 0.271 27 P C -2.234 174.818 177.300 -0.413 0.000 1.233 27 P CA -0.838 61.760 63.100 -0.837 0.000 0.789 27 P CB 0.075 31.478 31.700 -0.496 0.000 0.951 28 P HA 0.251 nan 4.420 nan 0.000 0.276 28 P C -0.997 176.032 177.300 -0.451 0.000 1.261 28 P CA 0.033 62.924 63.100 -0.349 0.000 0.800 28 P CB 0.597 32.233 31.700 -0.105 0.000 1.066 29 F N -0.763 119.178 119.950 -0.016 0.000 2.518 29 F HA 0.513 5.040 4.527 -0.000 0.000 0.338 29 F C 1.161 176.966 175.800 0.009 0.000 1.065 29 F CA -0.131 57.831 58.000 -0.063 0.000 1.012 29 F CB 1.018 39.922 39.000 -0.160 0.000 1.297 29 F HN 0.444 nan 8.300 nan 0.000 0.489 30 H N -1.591 117.538 119.070 0.098 0.000 3.014 30 H HA 0.439 4.995 4.556 -0.000 0.000 0.337 30 H C -1.964 173.339 175.328 -0.041 0.000 1.320 30 H CA -1.311 54.742 56.048 0.007 0.000 1.128 30 H CB 1.302 31.059 29.762 -0.009 0.000 1.862 30 H HN 0.512 nan 8.280 nan 0.000 0.536 31 K N 1.262 121.676 120.400 0.024 0.000 2.201 31 K HA 0.346 4.666 4.320 -0.000 0.000 0.278 31 K C -0.083 176.552 176.600 0.057 0.000 1.027 31 K CA -0.527 55.727 56.287 -0.055 0.000 0.909 31 K CB 1.791 34.262 32.500 -0.049 0.000 1.062 31 K HN 0.497 nan 8.250 nan 0.000 0.465 32 S N 0.697 116.393 115.700 -0.007 0.000 2.608 32 S HA 0.084 4.554 4.470 -0.000 0.000 0.291 32 S C 1.279 175.892 174.600 0.022 0.000 1.146 32 S CA -0.635 57.596 58.200 0.052 0.000 1.043 32 S CB 1.156 64.368 63.200 0.019 0.000 1.037 32 S HN 0.672 nan 8.310 nan 0.000 0.520 33 S N 1.825 117.543 115.700 0.030 0.000 2.442 33 S HA -0.153 4.317 4.470 -0.000 0.000 0.236 33 S C 1.090 175.696 174.600 0.010 0.000 1.007 33 S CA 1.357 59.567 58.200 0.016 0.000 0.965 33 S CB -0.620 62.590 63.200 0.016 0.000 0.773 33 S HN 0.881 nan 8.310 nan 0.000 0.504 34 D N 0.874 121.279 120.400 0.008 0.000 2.352 34 D HA 0.181 4.821 4.640 -0.000 0.000 0.232 34 D C 1.347 177.649 176.300 0.003 0.000 1.055 34 D CA 0.620 54.623 54.000 0.005 0.000 0.891 34 D CB -0.883 39.920 40.800 0.004 0.000 0.897 34 D HN 0.639 nan 8.370 nan 0.000 0.529 35 G N -0.068 108.732 108.800 -0.001 0.000 2.141 35 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 35 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 35 G C 0.390 175.287 174.900 -0.004 0.000 0.982 35 G CA 0.576 45.676 45.100 0.001 0.000 0.662 35 G HN 0.821 nan 8.290 nan 0.000 0.527 36 T N -2.810 111.728 114.554 -0.027 0.000 2.938 36 T HA 0.776 5.126 4.350 -0.000 0.000 0.285 36 T C -0.214 174.405 174.700 -0.135 0.000 1.028 36 T CA -0.491 61.583 62.100 -0.044 0.000 1.005 36 T CB 2.864 71.713 68.868 -0.032 0.000 1.157 36 T HN 0.768 nan 8.240 nan 0.000 0.550 37 V N 1.908 121.707 119.914 -0.191 0.000 2.483 37 V HA 0.642 4.762 4.120 -0.000 0.000 0.295 37 V C -0.130 175.810 176.094 -0.256 0.000 1.035 37 V CA -0.906 61.189 62.300 -0.342 0.000 0.896 37 V CB 1.438 32.853 31.823 -0.679 0.000 0.986 37 V HN 0.791 nan 8.190 nan 0.000 0.447 38 R N 2.317 122.597 120.500 -0.367 0.000 2.803 38 R HA 0.520 4.860 4.340 -0.000 0.000 0.276 38 R C -1.082 175.135 176.300 -0.139 0.000 0.978 38 R CA -0.808 55.110 56.100 -0.303 0.000 0.939 38 R CB 2.255 32.282 30.300 -0.456 0.000 1.179 38 R HN 0.925 nan 8.270 nan 0.000 0.472 39 D N -0.199 120.207 120.400 0.010 0.000 2.432 39 D HA 0.136 4.776 4.640 -0.000 0.000 0.258 39 D C 0.993 177.248 176.300 -0.075 0.000 1.146 39 D CA -0.764 53.202 54.000 -0.057 0.000 1.015 39 D CB 0.785 41.521 40.800 -0.106 0.000 1.107 39 D HN 0.253 nan 8.370 nan 0.000 0.529 40 R N -0.296 120.105 120.500 -0.164 0.000 2.174 40 R HA -0.170 4.170 4.340 -0.000 0.000 0.253 40 R C 1.597 177.881 176.300 -0.028 0.000 1.165 40 R CA 1.686 57.741 56.100 -0.075 0.000 0.984 40 R CB -0.177 30.042 30.300 -0.136 0.000 0.873 40 R HN 0.361 nan 8.270 nan 0.000 0.456 41 R N -1.720 118.753 120.500 -0.044 0.000 2.210 41 R HA 0.219 4.559 4.340 -0.000 0.000 0.203 41 R C 1.022 177.321 176.300 -0.001 0.000 1.010 41 R CA 0.948 57.033 56.100 -0.025 0.000 1.008 41 R CB 0.177 30.455 30.300 -0.037 0.000 0.923 41 R HN 0.510 nan 8.270 nan 0.000 0.469 42 G N 0.941 109.745 108.800 0.008 0.000 2.159 42 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.170 42 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.170 42 G C -0.096 174.793 174.900 -0.018 0.000 1.007 42 G CA -0.314 44.795 45.100 0.016 0.000 0.672 42 G HN 0.316 nan 8.290 nan 0.000 0.507 43 Q N 0.222 120.000 119.800 -0.037 0.000 2.327 43 Q HA 0.381 4.721 4.340 -0.000 0.000 0.254 43 Q C 0.275 176.237 176.000 -0.063 0.000 0.952 43 Q CA -0.542 55.230 55.803 -0.052 0.000 0.884 43 Q CB 0.429 29.123 28.738 -0.074 0.000 1.224 43 Q HN 0.246 nan 8.270 nan 0.000 0.422 44 N N 4.433 123.099 118.700 -0.058 0.000 2.415 44 N HA 0.076 4.816 4.740 -0.000 0.000 0.250 44 N C -1.051 174.432 175.510 -0.045 0.000 1.127 44 N CA -0.172 52.848 53.050 -0.049 0.000 0.945 44 N CB 0.264 38.733 38.487 -0.031 0.000 1.196 44 N HN 0.406 nan 8.380 nan 0.000 0.499 45 I N 2.877 123.426 120.570 -0.035 0.000 2.396 45 I HA 0.183 4.353 4.170 -0.000 0.000 0.289 45 I C 0.437 176.684 176.117 0.217 0.000 1.056 45 I CA -0.020 61.293 61.300 0.021 0.000 1.365 45 I CB 0.198 38.162 38.000 -0.060 0.000 1.407 45 I HN 0.506 nan 8.210 nan 0.000 0.509 46 Q N 5.361 125.257 119.800 0.160 0.000 2.413 46 Q HA 0.685 5.025 4.340 -0.000 0.000 0.276 46 Q C -0.916 174.993 176.000 -0.151 0.000 1.099 46 Q CA -0.898 54.938 55.803 0.055 0.000 0.814 46 Q CB 3.175 31.906 28.738 -0.011 0.000 1.379 46 Q HN 0.450 nan 8.270 nan 0.000 0.436 47 L N 0.588 121.596 121.223 -0.357 0.000 2.431 47 L HA 0.423 4.763 4.340 -0.000 0.000 0.260 47 L C -0.507 176.199 176.870 -0.274 0.000 1.098 47 L CA -0.993 53.613 54.840 -0.390 0.000 0.800 47 L CB 0.379 42.133 42.059 -0.508 0.000 1.210 47 L HN 0.574 nan 8.230 nan 0.000 0.465 48 Y N 1.862 122.041 120.300 -0.201 0.000 2.511 48 Y HA -0.007 4.543 4.550 0.000 0.000 0.332 48 Y C -1.079 174.728 175.900 -0.155 0.000 1.177 48 Y CA -0.918 57.086 58.100 -0.159 0.000 1.422 48 Y CB 0.086 38.444 38.460 -0.171 0.000 1.271 48 Y HN 0.454 nan 8.280 nan 0.000 0.550 49 P HA -0.281 nan 4.420 nan 0.000 0.220 49 P C 0.128 177.403 177.300 -0.042 0.000 1.155 49 P CA 1.970 65.058 63.100 -0.020 0.000 0.880 49 P CB 0.317 32.013 31.700 -0.006 0.000 0.790 50 E N -1.021 119.150 120.200 -0.049 0.000 2.465 50 E HA 0.064 4.413 4.350 -0.000 0.000 0.191 50 E C 1.867 178.380 176.600 -0.145 0.000 1.053 50 E CA -0.280 56.066 56.400 -0.089 0.000 0.869 50 E CB -0.112 29.534 29.700 -0.090 0.000 0.977 50 E HN 0.038 nan 8.360 nan 0.000 0.483 51 V N 1.770 121.591 119.914 -0.155 0.000 2.287 51 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 51 V C -0.740 175.195 176.094 -0.265 0.000 1.053 51 V CA 2.044 64.199 62.300 -0.241 0.000 1.027 51 V CB -1.098 30.589 31.823 -0.226 0.000 0.646 51 V HN 0.235 nan 8.190 nan 0.000 0.447 52 P HA -0.153 nan 4.420 nan 0.000 0.215 52 P C 1.560 178.730 177.300 -0.216 0.000 1.153 52 P CA 1.425 64.429 63.100 -0.160 0.000 0.853 52 P CB -0.017 31.655 31.700 -0.048 0.000 0.788 53 E N -0.857 119.244 120.200 -0.165 0.000 2.152 53 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 53 E C 1.946 178.421 176.600 -0.208 0.000 0.983 53 E CA 0.666 56.976 56.400 -0.150 0.000 0.818 53 E CB -0.514 29.126 29.700 -0.100 0.000 0.758 53 E HN 0.038 nan 8.360 nan 0.000 0.467 54 V N 1.518 121.277 119.914 -0.260 0.000 2.261 54 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 54 V C 2.256 178.127 176.094 -0.371 0.000 1.047 54 V CA 1.592 63.714 62.300 -0.296 0.000 1.015 54 V CB -0.391 31.211 31.823 -0.368 0.000 0.642 54 V HN 0.273 nan 8.190 nan 0.000 0.446 55 L N 0.224 121.116 121.223 -0.552 0.000 2.093 55 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 55 L C 2.629 179.053 176.870 -0.743 0.000 1.085 55 L CA 1.569 55.947 54.840 -0.770 0.000 0.755 55 L CB -1.151 40.216 42.059 -1.154 0.000 0.904 55 L HN 0.471 nan 8.230 nan 0.000 0.435 56 G N -0.108 108.335 108.800 -0.595 0.000 2.432 56 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 56 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 56 G C 1.759 176.595 174.900 -0.108 0.000 1.135 56 G CA 0.652 45.619 45.100 -0.222 0.000 0.767 56 G HN 0.265 nan 8.290 nan 0.000 0.550 57 R N -0.182 120.233 120.500 -0.141 0.000 2.075 57 R HA 0.153 4.493 4.340 -0.000 0.000 0.232 57 R C 2.458 178.720 176.300 -0.063 0.000 1.126 57 R CA 0.752 56.803 56.100 -0.081 0.000 0.963 57 R CB -0.336 29.914 30.300 -0.083 0.000 0.858 57 R HN 0.366 nan 8.270 nan 0.000 0.435 58 L N 0.539 121.706 121.223 -0.094 0.000 2.093 58 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 58 L C 2.821 179.676 176.870 -0.025 0.000 1.085 58 L CA 1.511 56.319 54.840 -0.053 0.000 0.755 58 L CB -0.493 41.535 42.059 -0.052 0.000 0.904 58 L HN 0.421 nan 8.230 nan 0.000 0.435 59 Q N -0.172 119.622 119.800 -0.010 0.000 2.050 59 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 59 Q C 2.273 178.299 176.000 0.044 0.000 0.980 59 Q CA 2.097 57.943 55.803 0.072 0.000 0.840 59 Q CB 0.050 28.923 28.738 0.225 0.000 0.898 59 Q HN 0.398 nan 8.270 nan 0.000 0.424 60 S N 0.694 116.411 115.700 0.029 0.000 2.400 60 S HA -0.091 4.379 4.470 -0.000 0.000 0.232 60 S C 1.689 176.295 174.600 0.010 0.000 1.025 60 S CA 0.950 59.161 58.200 0.019 0.000 0.993 60 S CB -0.107 63.099 63.200 0.010 0.000 0.808 60 S HN 0.389 nan 8.310 nan 0.000 0.478 61 L N 0.620 121.845 121.223 0.003 0.000 2.599 61 L HA 0.188 4.528 4.340 -0.000 0.000 0.230 61 L C 1.683 178.554 176.870 0.002 0.000 1.141 61 L CA 0.337 55.178 54.840 0.001 0.000 0.877 61 L CB -0.596 41.460 42.059 -0.004 0.000 1.009 61 L HN 0.486 nan 8.230 nan 0.000 0.447 62 G N 0.347 109.151 108.800 0.006 0.000 2.153 62 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 62 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 62 G C 0.247 175.145 174.900 -0.003 0.000 0.994 62 G CA 0.162 45.266 45.100 0.005 0.000 0.698 62 G HN 0.145 nan 8.290 nan 0.000 0.521 63 V N 1.759 121.667 119.914 -0.010 0.000 2.427 63 V HA 0.328 4.448 4.120 -0.000 0.000 0.268 63 V C -1.298 174.785 176.094 -0.018 0.000 1.046 63 V CA -1.280 61.006 62.300 -0.024 0.000 0.970 63 V CB 1.196 32.997 31.823 -0.036 0.000 1.001 63 V HN 0.122 nan 8.190 nan 0.000 0.476 64 P HA 0.139 nan 4.420 nan 0.000 0.268 64 P C -0.687 176.603 177.300 -0.016 0.000 1.204 64 P CA 0.175 63.269 63.100 -0.011 0.000 0.768 64 P CB 0.584 32.278 31.700 -0.010 0.000 0.842 65 V N 2.938 122.833 119.914 -0.032 0.000 2.555 65 V HA 0.779 4.899 4.120 -0.000 0.000 0.302 65 V C 0.218 176.302 176.094 -0.017 0.000 1.038 65 V CA -0.471 61.789 62.300 -0.067 0.000 0.887 65 V CB 1.485 33.149 31.823 -0.265 0.000 0.991 65 V HN 0.690 nan 8.190 nan 0.000 0.434 66 A N 3.337 126.232 122.820 0.124 0.000 2.527 66 A HA 1.023 5.343 4.320 -0.000 0.000 0.293 66 A C -0.573 177.306 177.584 0.491 0.000 1.117 66 A CA -0.349 51.869 52.037 0.303 0.000 0.723 66 A CB 1.928 20.995 19.000 0.110 0.000 1.313 66 A HN 1.377 nan 8.150 nan 0.000 0.411 67 A N -0.308 122.784 122.820 0.453 0.000 2.355 67 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 67 A C -0.203 177.454 177.584 0.122 0.000 1.117 67 A CA -0.050 52.179 52.037 0.321 0.000 0.785 67 A CB 1.277 20.328 19.000 0.085 0.000 1.254 67 A HN 2.426 nan 8.150 nan 0.000 0.453 68 A N 1.342 124.231 122.820 0.116 0.000 2.651 68 A HA 0.657 4.977 4.320 -0.000 0.000 0.290 68 A C -0.396 177.197 177.584 0.015 0.000 1.185 68 A CA 0.070 52.110 52.037 0.005 0.000 0.746 68 A CB 0.518 19.433 19.000 -0.141 0.000 1.213 68 A HN 1.499 nan 8.150 nan 0.000 0.429 69 S N 1.276 116.958 115.700 -0.029 0.000 2.513 69 S HA 0.585 5.055 4.470 -0.000 0.000 0.299 69 S C 0.368 174.953 174.600 -0.024 0.000 1.087 69 S CA -0.614 57.586 58.200 0.000 0.000 1.012 69 S CB 1.221 64.463 63.200 0.070 0.000 1.044 69 S HN 0.630 nan 8.310 nan 0.000 0.485 70 R N 1.653 122.170 120.500 0.028 0.000 2.515 70 R HA 0.170 4.510 4.340 -0.000 0.000 0.294 70 R C 0.435 176.831 176.300 0.160 0.000 1.021 70 R CA -0.100 56.062 56.100 0.103 0.000 1.081 70 R CB 0.352 30.691 30.300 0.066 0.000 1.263 70 R HN 0.585 nan 8.270 nan 0.000 0.557 71 T N -0.526 114.136 114.554 0.180 0.000 2.899 71 T HA 0.049 4.399 4.350 -0.000 0.000 0.295 71 T C 1.434 176.248 174.700 0.190 0.000 1.033 71 T CA -0.202 62.019 62.100 0.200 0.000 1.084 71 T CB 1.142 70.168 68.868 0.262 0.000 0.979 71 T HN 0.290 nan 8.240 nan 0.000 0.532 72 S N 1.646 117.446 115.700 0.166 0.000 2.503 72 S HA 0.120 4.590 4.470 -0.000 0.000 0.217 72 S C 0.920 175.609 174.600 0.148 0.000 0.999 72 S CA -0.129 58.158 58.200 0.146 0.000 0.914 72 S CB -0.022 63.243 63.200 0.109 0.000 0.782 72 S HN 0.688 nan 8.310 nan 0.000 0.520 73 E N 1.894 122.198 120.200 0.174 0.000 2.261 73 E HA 0.346 4.696 4.350 -0.000 0.000 0.308 73 E C 0.629 177.350 176.600 0.201 0.000 1.400 73 E CA -0.432 56.075 56.400 0.178 0.000 1.542 73 E CB -1.237 28.587 29.700 0.206 0.000 1.369 73 E HN 0.539 nan 8.360 nan 0.000 0.493 74 I N 0.925 121.601 120.570 0.176 0.000 2.179 74 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 74 I C 1.666 177.882 176.117 0.164 0.000 1.088 74 I CA 0.852 62.258 61.300 0.175 0.000 1.357 74 I CB -0.121 37.976 38.000 0.163 0.000 1.051 74 I HN 0.314 nan 8.210 nan 0.000 0.409 75 Q N 1.076 120.960 119.800 0.140 0.000 2.061 75 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 75 Q C 2.331 178.433 176.000 0.170 0.000 0.984 75 Q CA 1.939 57.819 55.803 0.127 0.000 0.846 75 Q CB -1.145 27.649 28.738 0.092 0.000 0.902 75 Q HN 0.583 nan 8.270 nan 0.000 0.421 76 G N 0.161 109.087 108.800 0.211 0.000 2.402 76 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 76 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 76 G C 1.504 176.595 174.900 0.319 0.000 1.162 76 G CA 0.934 46.252 45.100 0.363 0.000 0.777 76 G HN 0.467 nan 8.290 nan 0.000 0.539 77 A N 1.236 124.224 122.820 0.281 0.000 1.902 77 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 77 A C 2.290 180.031 177.584 0.261 0.000 1.181 77 A CA 1.839 54.076 52.037 0.334 0.000 0.623 77 A CB -0.470 18.755 19.000 0.374 0.000 0.818 77 A HN 0.351 nan 8.150 nan 0.000 0.443 78 N N -0.661 118.148 118.700 0.182 0.000 2.188 78 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 78 N C 1.954 177.531 175.510 0.112 0.000 1.018 78 N CA 1.520 54.642 53.050 0.120 0.000 0.858 78 N CB -0.349 38.197 38.487 0.098 0.000 0.989 78 N HN 0.774 nan 8.380 nan 0.000 0.426 79 Q N 0.763 120.642 119.800 0.132 0.000 2.124 79 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 79 Q C 2.124 178.147 176.000 0.038 0.000 0.977 79 Q CA 0.900 56.773 55.803 0.116 0.000 0.850 79 Q CB 0.007 28.871 28.738 0.210 0.000 0.901 79 Q HN 0.326 nan 8.270 nan 0.000 0.429 80 L N 0.182 121.385 121.223 -0.033 0.000 2.046 80 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 80 L C 2.378 179.370 176.870 0.204 0.000 1.077 80 L CA 0.854 55.620 54.840 -0.123 0.000 0.747 80 L CB -0.371 41.431 42.059 -0.427 0.000 0.896 80 L HN 0.352 nan 8.230 nan 0.000 0.432 81 L N -0.703 120.659 121.223 0.231 0.000 2.083 81 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 81 L C 2.722 179.695 176.870 0.171 0.000 1.083 81 L CA 1.029 55.998 54.840 0.215 0.000 0.752 81 L CB -0.479 41.603 42.059 0.038 0.000 0.899 81 L HN 0.299 nan 8.230 nan 0.000 0.433 82 E N 0.203 120.465 120.200 0.103 0.000 2.046 82 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 82 E C 2.376 179.001 176.600 0.042 0.000 0.982 82 E CA 0.950 57.393 56.400 0.072 0.000 0.800 82 E CB -0.295 29.436 29.700 0.051 0.000 0.756 82 E HN 0.458 nan 8.360 nan 0.000 0.449 83 L N -0.294 120.911 121.223 -0.030 0.000 2.083 83 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 83 L C 2.148 178.910 176.870 -0.180 0.000 1.083 83 L CA 1.005 55.753 54.840 -0.152 0.000 0.752 83 L CB -0.383 41.494 42.059 -0.303 0.000 0.899 83 L HN 0.035 nan 8.230 nan 0.000 0.433 84 F N -0.357 119.601 119.950 0.013 0.000 2.811 84 F HA -0.044 4.483 4.527 -0.000 0.000 0.301 84 F C 0.769 176.612 175.800 0.072 0.000 1.151 84 F CA 0.190 58.212 58.000 0.035 0.000 1.412 84 F CB -0.163 38.869 39.000 0.054 0.000 1.113 84 F HN 0.104 nan 8.300 nan 0.000 0.579 85 D N 0.550 121.073 120.400 0.204 0.000 2.723 85 D HA -0.216 4.424 4.640 -0.000 0.000 0.236 85 D C 0.506 176.947 176.300 0.235 0.000 1.138 85 D CA 0.542 54.638 54.000 0.160 0.000 0.676 85 D CB -1.137 39.731 40.800 0.114 0.000 1.069 85 D HN 0.346 nan 8.370 nan 0.000 0.430 86 L N -1.333 120.073 121.223 0.306 0.000 2.575 86 L HA 0.317 4.657 4.340 -0.000 0.000 0.228 86 L C 2.699 179.874 176.870 0.509 0.000 1.075 86 L CA 0.402 55.520 54.840 0.463 0.000 0.867 86 L CB -0.141 42.166 42.059 0.413 0.000 1.097 86 L HN 0.265 nan 8.230 nan 0.000 0.485 87 G N 1.955 110.932 108.800 0.295 0.000 2.469 87 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 87 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 87 G C 1.558 176.620 174.900 0.270 0.000 1.136 87 G CA 1.125 46.377 45.100 0.252 0.000 0.759 87 G HN 0.533 nan 8.290 nan 0.000 0.562 88 K N -0.604 119.859 120.400 0.106 0.000 2.360 88 K HA -0.086 4.234 4.320 -0.000 0.000 0.201 88 K C 1.734 178.288 176.600 -0.076 0.000 1.046 88 K CA 1.162 57.419 56.287 -0.050 0.000 0.945 88 K CB -0.417 31.948 32.500 -0.225 0.000 0.750 88 K HN 0.460 nan 8.250 nan 0.000 0.464 89 Y N 0.131 120.511 120.300 0.132 0.000 2.523 89 Y HA 0.167 4.717 4.550 -0.000 0.000 0.279 89 Y C 0.237 176.048 175.900 -0.148 0.000 1.139 89 Y CA -0.474 57.598 58.100 -0.047 0.000 1.296 89 Y CB 0.249 38.596 38.460 -0.189 0.000 1.045 89 Y HN -0.125 nan 8.280 nan 0.000 0.538 90 F N 0.848 120.896 119.950 0.163 0.000 2.411 90 F HA 0.213 4.740 4.527 -0.000 0.000 0.350 90 F C 1.218 177.066 175.800 0.080 0.000 1.114 90 F CA -1.282 56.791 58.000 0.121 0.000 1.135 90 F CB 0.726 39.793 39.000 0.111 0.000 1.120 90 F HN -0.105 nan 8.300 nan 0.000 0.495 91 I N -0.848 119.837 120.570 0.192 0.000 3.030 91 I HA 0.188 4.358 4.170 -0.000 0.000 0.270 91 I C 0.201 176.396 176.117 0.131 0.000 1.211 91 I CA 0.521 61.895 61.300 0.123 0.000 1.479 91 I CB 0.070 38.109 38.000 0.064 0.000 1.105 91 I HN 0.561 nan 8.210 nan 0.000 0.447 92 Q N 1.289 121.198 119.800 0.182 0.000 2.426 92 Q HA 0.538 4.878 4.340 -0.000 0.000 0.278 92 Q C -1.522 174.586 176.000 0.180 0.000 1.007 92 Q CA -0.766 55.123 55.803 0.143 0.000 0.850 92 Q CB 2.365 31.154 28.738 0.086 0.000 1.427 92 Q HN 0.305 nan 8.270 nan 0.000 0.391 93 R N 2.226 122.799 120.500 0.121 0.000 2.483 93 R HA 0.363 4.703 4.340 -0.000 0.000 0.303 93 R C -1.289 175.058 176.300 0.079 0.000 0.987 93 R CA -0.850 55.299 56.100 0.083 0.000 0.881 93 R CB 1.674 31.985 30.300 0.018 0.000 1.177 93 R HN 0.386 nan 8.270 nan 0.000 0.451 94 E N 4.462 124.691 120.200 0.047 0.000 2.101 94 E HA 0.328 4.678 4.350 -0.000 0.000 0.260 94 E C -0.481 176.024 176.600 -0.158 0.000 0.897 94 E CA -0.287 56.100 56.400 -0.021 0.000 0.744 94 E CB 1.455 31.149 29.700 -0.010 0.000 1.140 94 E HN 0.513 nan 8.360 nan 0.000 0.419 95 I N 4.845 125.312 120.570 -0.171 0.000 2.448 95 I HA 0.365 4.535 4.170 -0.000 0.000 0.281 95 I C -1.143 174.988 176.117 0.023 0.000 1.027 95 I CA -0.993 60.263 61.300 -0.073 0.000 1.111 95 I CB 0.425 38.471 38.000 0.077 0.000 1.236 95 I HN 0.327 nan 8.210 nan 0.000 0.452 96 Y N 3.865 124.310 120.300 0.242 0.000 2.786 96 Y HA 0.500 5.050 4.550 -0.000 0.000 0.365 96 Y C -3.368 172.677 175.900 0.241 0.000 1.171 96 Y CA -2.771 55.428 58.100 0.165 0.000 1.214 96 Y CB 0.187 38.674 38.460 0.045 0.000 1.411 96 Y HN 0.162 nan 8.280 nan 0.000 0.485 97 P HA 0.537 nan 4.420 nan 0.000 0.272 97 P C 0.195 177.707 177.300 0.354 0.000 1.230 97 P CA 1.444 64.718 63.100 0.290 0.000 0.788 97 P CB 0.960 32.772 31.700 0.187 0.000 0.949 98 G N -0.310 108.658 108.800 0.280 0.000 2.371 98 G HA2 0.051 4.011 3.960 -0.000 0.000 0.663 98 G HA3 0.051 4.011 3.960 -0.000 0.000 0.663 98 G C -0.664 174.403 174.900 0.277 0.000 1.311 98 G CA -0.561 44.697 45.100 0.263 0.000 0.985 98 G HN 0.521 nan 8.290 nan 0.000 0.566 99 S N -0.751 115.077 115.700 0.212 0.000 2.533 99 S HA 0.230 4.700 4.470 -0.000 0.000 0.282 99 S C 1.509 176.266 174.600 0.261 0.000 1.304 99 S CA 0.763 59.062 58.200 0.165 0.000 1.063 99 S CB 0.832 64.096 63.200 0.106 0.000 0.881 99 S HN 0.809 nan 8.310 nan 0.000 0.493 100 K N 3.733 124.205 120.400 0.120 0.000 2.519 100 K HA -0.006 4.314 4.320 -0.000 0.000 0.196 100 K C 1.493 178.232 176.600 0.232 0.000 1.041 100 K CA 0.581 56.901 56.287 0.054 0.000 0.954 100 K CB -0.119 32.301 32.500 -0.133 0.000 0.774 100 K HN 0.598 nan 8.250 nan 0.000 0.480 101 V N 0.883 120.883 119.914 0.143 0.000 2.407 101 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 101 V C 2.403 178.631 176.094 0.224 0.000 1.055 101 V CA 2.276 64.631 62.300 0.091 0.000 1.049 101 V CB -0.541 31.285 31.823 0.005 0.000 0.662 101 V HN 0.659 nan 8.190 nan 0.000 0.455 102 T N -2.107 112.615 114.554 0.281 0.000 2.821 102 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 102 T C 1.717 176.600 174.700 0.304 0.000 1.046 102 T CA 1.755 64.006 62.100 0.253 0.000 1.139 102 T CB -0.495 68.490 68.868 0.195 0.000 0.871 102 T HN 0.571 nan 8.240 nan 0.000 0.454 103 H N 0.379 119.595 119.070 0.243 0.000 2.321 103 H HA 0.151 4.707 4.556 -0.000 0.000 0.300 103 H C 1.784 177.159 175.328 0.079 0.000 1.087 103 H CA 1.637 57.769 56.048 0.140 0.000 1.319 103 H CB -0.808 28.930 29.762 -0.040 0.000 1.379 103 H HN 0.395 nan 8.280 nan 0.000 0.501 104 F N 1.064 121.132 119.950 0.198 0.000 2.234 104 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 104 F C 2.240 178.279 175.800 0.398 0.000 1.087 104 F CA 1.080 59.207 58.000 0.212 0.000 1.340 104 F CB -0.109 38.939 39.000 0.080 0.000 1.031 104 F HN 0.226 nan 8.300 nan 0.000 0.500 105 E N -0.325 120.172 120.200 0.494 0.000 2.110 105 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 105 E C 2.244 179.056 176.600 0.353 0.000 0.988 105 E CA 0.883 57.576 56.400 0.489 0.000 0.804 105 E CB -0.187 29.707 29.700 0.322 0.000 0.745 105 E HN 0.327 nan 8.360 nan 0.000 0.458 106 R N 0.716 121.369 120.500 0.255 0.000 2.115 106 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 106 R C 2.275 178.669 176.300 0.156 0.000 1.100 106 R CA 0.523 56.742 56.100 0.198 0.000 0.980 106 R CB 0.019 30.416 30.300 0.162 0.000 0.875 106 R HN 0.129 nan 8.270 nan 0.000 0.445 107 L N -0.555 120.734 121.223 0.110 0.000 2.056 107 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 107 L C 2.507 179.400 176.870 0.038 0.000 1.078 107 L CA 1.616 56.467 54.840 0.018 0.000 0.749 107 L CB -0.609 41.365 42.059 -0.142 0.000 0.901 107 L HN 0.351 nan 8.230 nan 0.000 0.433 108 H N -0.775 118.287 119.070 -0.014 0.000 2.319 108 H HA -0.267 4.289 4.556 -0.000 0.000 0.299 108 H C 2.335 177.611 175.328 -0.087 0.000 1.092 108 H CA 2.354 58.293 56.048 -0.182 0.000 1.302 108 H CB -0.138 29.312 29.762 -0.520 0.000 1.373 108 H HN 0.319 nan 8.280 nan 0.000 0.497 109 H N 0.369 119.330 119.070 -0.181 0.000 2.321 109 H HA -0.044 4.512 4.556 -0.000 0.000 0.300 109 H C 1.837 177.070 175.328 -0.159 0.000 1.087 109 H CA 2.007 57.933 56.048 -0.203 0.000 1.319 109 H CB 0.160 29.899 29.762 -0.038 0.000 1.379 109 H HN 0.137 nan 8.280 nan 0.000 0.501 110 K N -0.522 119.776 120.400 -0.171 0.000 2.167 110 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 110 K C 2.213 178.710 176.600 -0.172 0.000 1.052 110 K CA 1.438 57.610 56.287 -0.192 0.000 0.956 110 K CB -0.377 32.097 32.500 -0.044 0.000 0.735 110 K HN 0.626 nan 8.250 nan 0.000 0.451 111 T N -3.195 111.272 114.554 -0.145 0.000 3.044 111 T HA 0.141 4.491 4.350 -0.000 0.000 0.255 111 T C 1.530 176.138 174.700 -0.154 0.000 1.073 111 T CA 0.985 63.016 62.100 -0.115 0.000 1.125 111 T CB 0.126 68.952 68.868 -0.071 0.000 0.908 111 T HN 0.288 nan 8.240 nan 0.000 0.480 112 G N 0.840 109.491 108.800 -0.248 0.000 2.179 112 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 112 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 112 G C 0.085 174.871 174.900 -0.190 0.000 0.977 112 G CA 0.022 44.958 45.100 -0.273 0.000 0.641 112 G HN 0.754 nan 8.290 nan 0.000 0.533 113 V N 3.522 123.363 119.914 -0.122 0.000 2.470 113 V HA 0.360 4.480 4.120 -0.000 0.000 0.276 113 V C -0.962 175.174 176.094 0.071 0.000 1.040 113 V CA -1.116 61.174 62.300 -0.017 0.000 1.008 113 V CB 1.100 32.925 31.823 0.004 0.000 0.990 113 V HN 0.259 nan 8.190 nan 0.000 0.477 114 P HA 0.103 nan 4.420 nan 0.000 0.269 114 P C 0.730 178.044 177.300 0.022 0.000 1.215 114 P CA -0.017 63.120 63.100 0.062 0.000 0.780 114 P CB 0.673 32.421 31.700 0.081 0.000 0.898 115 F N 0.860 120.832 119.950 0.037 0.000 2.154 115 F HA -0.241 4.285 4.527 -0.000 0.000 0.301 115 F C 2.678 178.525 175.800 0.078 0.000 1.087 115 F CA 1.973 59.995 58.000 0.036 0.000 1.274 115 F CB -0.876 38.078 39.000 -0.076 0.000 1.009 115 F HN 0.316 nan 8.300 nan 0.000 0.485 116 S N -0.979 114.864 115.700 0.240 0.000 2.474 116 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 116 S C 1.428 176.182 174.600 0.256 0.000 0.997 116 S CA 0.700 59.003 58.200 0.172 0.000 0.949 116 S CB -0.247 63.007 63.200 0.091 0.000 0.766 116 S HN 0.347 nan 8.310 nan 0.000 0.517 117 Q N 0.415 120.388 119.800 0.289 0.000 2.204 117 Q HA 0.432 4.772 4.340 -0.000 0.000 0.209 117 Q C -0.229 175.940 176.000 0.281 0.000 0.861 117 Q CA 0.205 56.245 55.803 0.395 0.000 0.971 117 Q CB 0.100 28.974 28.738 0.227 0.000 1.095 117 Q HN 0.660 nan 8.270 nan 0.000 0.486 118 M N 0.035 119.815 119.600 0.300 0.000 2.508 118 M HA 0.480 4.960 4.480 -0.000 0.000 0.327 118 M C -0.636 175.752 176.300 0.148 0.000 1.160 118 M CA -0.874 54.521 55.300 0.160 0.000 0.980 118 M CB 2.813 35.581 32.600 0.280 0.000 1.693 118 M HN -0.236 nan 8.290 nan 0.000 0.452 119 V N 2.982 122.882 119.914 -0.023 0.000 2.604 119 V HA 0.701 4.821 4.120 -0.000 0.000 0.305 119 V C -2.061 173.992 176.094 -0.067 0.000 1.043 119 V CA -0.459 61.786 62.300 -0.092 0.000 0.888 119 V CB 2.039 33.702 31.823 -0.267 0.000 0.995 119 V HN 0.695 nan 8.190 nan 0.000 0.429 120 F N 7.097 126.830 119.950 -0.362 0.000 2.547 120 F HA 0.779 5.306 4.527 -0.000 0.000 0.316 120 F C -1.641 173.871 175.800 -0.481 0.000 1.121 120 F CA -1.733 56.120 58.000 -0.245 0.000 0.911 120 F CB 1.792 40.793 39.000 0.001 0.000 1.179 120 F HN 0.404 nan 8.300 nan 0.000 0.443 121 F N 4.873 124.469 119.950 -0.591 0.000 2.467 121 F HA 0.507 5.035 4.527 0.000 0.000 0.336 121 F C -0.277 175.079 175.800 -0.740 0.000 1.123 121 F CA -0.556 57.108 58.000 -0.560 0.000 0.964 121 F CB 1.416 40.252 39.000 -0.274 0.000 1.136 121 F HN 0.393 nan 8.300 nan 0.000 0.447 122 D N 1.477 121.587 120.400 -0.485 0.000 2.654 122 D HA 0.115 4.755 4.640 -0.000 0.000 0.231 122 D C -0.366 175.902 176.300 -0.053 0.000 1.239 122 D CA -0.334 53.469 54.000 -0.329 0.000 0.790 122 D CB 2.127 42.589 40.800 -0.563 0.000 1.480 122 D HN 0.611 nan 8.370 nan 0.000 0.442 123 D N 0.530 120.968 120.400 0.063 0.000 2.355 123 D HA -0.043 4.597 4.640 -0.000 0.000 0.206 123 D C 0.258 176.684 176.300 0.210 0.000 1.010 123 D CA 0.072 54.180 54.000 0.181 0.000 0.875 123 D CB 0.504 41.377 40.800 0.122 0.000 0.966 123 D HN 0.173 nan 8.370 nan 0.000 0.512 124 E N 1.659 121.922 120.200 0.104 0.000 2.166 124 E HA 0.050 4.400 4.350 -0.000 0.000 0.279 124 E C 0.919 177.467 176.600 -0.087 0.000 1.095 124 E CA -0.156 56.287 56.400 0.071 0.000 0.888 124 E CB 0.321 30.092 29.700 0.119 0.000 1.041 124 E HN 0.092 nan 8.360 nan 0.000 0.414 125 N N 3.852 122.466 118.700 -0.143 0.000 2.094 125 N HA -0.295 4.445 4.740 -0.000 0.000 0.191 125 N C 1.702 177.126 175.510 -0.143 0.000 1.023 125 N CA 1.125 54.010 53.050 -0.275 0.000 0.857 125 N CB 0.093 38.498 38.487 -0.137 0.000 1.013 125 N HN 0.322 nan 8.380 nan 0.000 0.426 126 R N 1.512 121.978 120.500 -0.058 0.000 2.113 126 R HA -0.119 4.221 4.340 -0.000 0.000 0.244 126 R C 1.606 177.891 176.300 -0.026 0.000 1.142 126 R CA 1.989 58.071 56.100 -0.030 0.000 0.953 126 R CB -0.532 29.768 30.300 -0.000 0.000 0.860 126 R HN 0.383 nan 8.270 nan 0.000 0.438 127 N N 0.172 118.875 118.700 0.005 0.000 2.216 127 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 127 N C 1.637 177.193 175.510 0.077 0.000 1.017 127 N CA 1.309 54.400 53.050 0.068 0.000 0.861 127 N CB -0.155 38.449 38.487 0.195 0.000 0.986 127 N HN 0.211 nan 8.380 nan 0.000 0.428 128 I N 1.611 122.170 120.570 -0.018 0.000 2.286 128 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 128 I C 2.158 178.223 176.117 -0.088 0.000 1.115 128 I CA 0.828 62.087 61.300 -0.068 0.000 1.392 128 I CB -0.775 37.073 38.000 -0.254 0.000 1.065 128 I HN 0.059 nan 8.210 nan 0.000 0.418 129 I N 0.466 120.975 120.570 -0.101 0.000 2.193 129 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 129 I C 2.200 178.254 176.117 -0.106 0.000 1.084 129 I CA 1.213 62.456 61.300 -0.096 0.000 1.365 129 I CB -0.483 37.469 38.000 -0.080 0.000 1.064 129 I HN 0.131 nan 8.210 nan 0.000 0.410 130 D N 0.827 121.169 120.400 -0.098 0.000 2.104 130 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 130 D C 2.332 178.508 176.300 -0.206 0.000 0.994 130 D CA 1.290 55.218 54.000 -0.120 0.000 0.830 130 D CB -0.378 40.371 40.800 -0.084 0.000 0.959 130 D HN 0.132 nan 8.370 nan 0.000 0.452 131 V N 0.782 120.531 119.914 -0.275 0.000 2.548 131 V HA -0.082 4.038 4.120 -0.000 0.000 0.249 131 V C 2.496 178.341 176.094 -0.415 0.000 1.055 131 V CA 1.717 63.706 62.300 -0.519 0.000 1.065 131 V CB -0.860 30.426 31.823 -0.895 0.000 0.681 131 V HN 0.233 nan 8.190 nan 0.000 0.462 132 G N 0.324 108.976 108.800 -0.246 0.000 2.450 132 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 132 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 132 G C 1.661 176.448 174.900 -0.187 0.000 1.130 132 G CA 0.476 45.465 45.100 -0.184 0.000 0.760 132 G HN 0.464 nan 8.290 nan 0.000 0.557 133 R N -0.246 120.137 120.500 -0.194 0.000 2.341 133 R HA 0.146 4.486 4.340 -0.000 0.000 0.213 133 R C 1.905 178.067 176.300 -0.231 0.000 1.082 133 R CA 0.271 56.266 56.100 -0.176 0.000 1.017 133 R CB -0.198 30.011 30.300 -0.151 0.000 0.860 133 R HN 0.363 nan 8.270 nan 0.000 0.473 134 L N -1.111 119.907 121.223 -0.341 0.000 2.567 134 L HA 0.203 4.543 4.340 -0.000 0.000 0.225 134 L C 1.241 177.924 176.870 -0.311 0.000 1.119 134 L CA 0.462 54.995 54.840 -0.513 0.000 0.871 134 L CB 0.258 41.744 42.059 -0.956 0.000 1.036 134 L HN 0.438 nan 8.230 nan 0.000 0.459 135 G N -0.015 108.678 108.800 -0.179 0.000 2.176 135 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 135 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 135 G C 0.224 175.122 174.900 -0.004 0.000 0.986 135 G CA -0.092 44.973 45.100 -0.059 0.000 0.643 135 G HN 0.060 nan 8.290 nan 0.000 0.522 136 V N 1.594 121.477 119.914 -0.052 0.000 2.686 136 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 136 V C 1.144 177.243 176.094 0.008 0.000 1.055 136 V CA 0.565 62.877 62.300 0.019 0.000 1.050 136 V CB 1.474 33.227 31.823 -0.117 0.000 0.984 136 V HN 0.285 nan 8.190 nan 0.000 0.482 137 T N 4.568 119.176 114.554 0.090 0.000 2.738 137 T HA 0.171 4.521 4.350 -0.000 0.000 0.294 137 T C -0.065 174.622 174.700 -0.021 0.000 0.914 137 T CA -0.120 62.010 62.100 0.050 0.000 1.052 137 T CB -0.322 68.650 68.868 0.172 0.000 0.897 137 T HN 0.761 nan 8.240 nan 0.000 0.522 138 C N 5.605 124.870 119.300 -0.058 0.000 2.307 138 C HA 0.508 4.968 4.460 -0.000 0.000 0.340 138 C C 0.353 175.231 174.990 -0.186 0.000 1.275 138 C CA -1.173 57.789 59.018 -0.093 0.000 1.811 138 C CB -0.499 27.224 27.740 -0.028 0.000 2.372 138 C HN 0.650 nan 8.230 nan 0.000 0.531 139 I N 3.214 123.577 120.570 -0.346 0.000 2.330 139 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 139 I C 0.469 176.513 176.117 -0.123 0.000 1.025 139 I CA 0.044 61.181 61.300 -0.272 0.000 1.197 139 I CB 0.062 37.763 38.000 -0.498 0.000 1.358 139 I HN 0.772 nan 8.210 nan 0.000 0.467 140 H N 7.376 126.361 119.070 -0.142 0.000 2.819 140 H HA 0.419 4.975 4.556 -0.000 0.000 0.303 140 H C -0.189 175.100 175.328 -0.064 0.000 1.058 140 H CA -0.422 55.561 56.048 -0.108 0.000 1.471 140 H CB 0.973 30.689 29.762 -0.076 0.000 1.480 140 H HN 0.641 nan 8.280 nan 0.000 0.517 141 I N 2.363 122.980 120.570 0.079 0.000 2.750 141 I HA 0.614 4.784 4.170 -0.000 0.000 0.308 141 I C -0.929 175.103 176.117 -0.141 0.000 1.016 141 I CA -1.255 60.019 61.300 -0.044 0.000 1.098 141 I CB 2.217 40.215 38.000 -0.003 0.000 1.279 141 I HN 0.524 nan 8.210 nan 0.000 0.454 142 R N 1.927 122.333 120.500 -0.157 0.000 2.673 142 R HA 0.354 4.694 4.340 -0.000 0.000 0.281 142 R C -1.129 175.085 176.300 -0.143 0.000 0.991 142 R CA -0.677 55.334 56.100 -0.148 0.000 0.896 142 R CB 1.330 31.536 30.300 -0.157 0.000 1.201 142 R HN 0.777 nan 8.270 nan 0.000 0.457 143 D N 1.054 121.398 120.400 -0.093 0.000 2.837 143 D HA -0.179 4.461 4.640 -0.000 0.000 0.230 143 D C 0.547 176.549 176.300 -0.496 0.000 1.152 143 D CA 1.936 55.887 54.000 -0.082 0.000 0.736 143 D CB -0.995 39.778 40.800 -0.044 0.000 1.084 143 D HN 1.029 nan 8.370 nan 0.000 0.429 144 G N -0.784 107.567 108.800 -0.747 0.000 2.806 144 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.236 144 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.236 144 G C 0.166 174.588 174.900 -0.797 0.000 1.387 144 G CA -0.028 44.230 45.100 -1.404 0.000 0.884 144 G HN 0.181 nan 8.290 nan 0.000 0.560 145 M N 0.817 120.015 119.600 -0.669 0.000 2.242 145 M HA 0.560 5.040 4.480 -0.000 0.000 0.344 145 M C 0.940 177.043 176.300 -0.327 0.000 1.140 145 M CA 0.253 55.313 55.300 -0.400 0.000 1.160 145 M CB 0.685 33.061 32.600 -0.373 0.000 1.491 145 M HN 1.560 nan 8.290 nan 0.000 0.459 146 S N 1.551 117.103 115.700 -0.245 0.000 2.625 146 S HA 0.553 5.023 4.470 -0.000 0.000 0.271 146 S C 0.508 175.016 174.600 -0.154 0.000 1.161 146 S CA -0.982 57.115 58.200 -0.171 0.000 0.820 146 S CB 1.064 64.185 63.200 -0.131 0.000 1.137 146 S HN 0.627 nan 8.310 nan 0.000 0.470 147 L N 0.926 122.079 121.223 -0.117 0.000 2.131 147 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 147 L C 2.978 179.807 176.870 -0.070 0.000 1.092 147 L CA 1.770 56.552 54.840 -0.097 0.000 0.759 147 L CB -0.436 41.578 42.059 -0.075 0.000 0.903 147 L HN 0.909 nan 8.230 nan 0.000 0.435 148 Q N -0.273 119.491 119.800 -0.060 0.000 2.079 148 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 148 Q C 2.012 177.998 176.000 -0.023 0.000 0.974 148 Q CA 2.167 57.949 55.803 -0.036 0.000 0.840 148 Q CB 0.003 28.720 28.738 -0.035 0.000 0.898 148 Q HN 0.391 nan 8.270 nan 0.000 0.430 149 T N 1.764 116.289 114.554 -0.048 0.000 2.746 149 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 149 T C 1.727 176.454 174.700 0.045 0.000 1.039 149 T CA 1.286 63.380 62.100 -0.010 0.000 1.142 149 T CB -0.304 68.519 68.868 -0.074 0.000 0.866 149 T HN 0.287 nan 8.240 nan 0.000 0.444 150 L N 1.824 122.997 121.223 -0.084 0.000 1.994 150 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 150 L C 2.745 179.664 176.870 0.081 0.000 1.071 150 L CA 2.444 57.234 54.840 -0.084 0.000 0.745 150 L CB -1.387 40.579 42.059 -0.156 0.000 0.892 150 L HN 0.419 nan 8.230 nan 0.000 0.431 151 T N -3.211 111.363 114.554 0.033 0.000 2.788 151 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 151 T C 1.795 176.540 174.700 0.074 0.000 1.044 151 T CA 1.589 63.718 62.100 0.048 0.000 1.139 151 T CB -0.625 68.252 68.868 0.016 0.000 0.867 151 T HN 0.572 nan 8.240 nan 0.000 0.454 152 Q N 0.831 120.677 119.800 0.076 0.000 2.119 152 Q HA 0.074 4.413 4.340 -0.000 0.000 0.201 152 Q C 2.771 178.836 176.000 0.108 0.000 0.972 152 Q CA 1.219 57.066 55.803 0.074 0.000 0.847 152 Q CB -0.564 28.207 28.738 0.054 0.000 0.903 152 Q HN 0.725 nan 8.270 nan 0.000 0.433 153 G N 1.073 109.988 108.800 0.191 0.000 2.422 153 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 153 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 153 G C 1.415 176.408 174.900 0.155 0.000 1.146 153 G CA 0.402 45.613 45.100 0.185 0.000 0.769 153 G HN 0.162 nan 8.290 nan 0.000 0.547 154 L N -0.079 121.255 121.223 0.184 0.000 2.093 154 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 154 L C 2.835 179.810 176.870 0.175 0.000 1.085 154 L CA 1.069 56.006 54.840 0.162 0.000 0.755 154 L CB -0.348 41.780 42.059 0.114 0.000 0.904 154 L HN 0.282 nan 8.230 nan 0.000 0.435 155 E N -0.483 119.789 120.200 0.119 0.000 2.072 155 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 155 E C 2.108 178.754 176.600 0.077 0.000 0.985 155 E CA 1.654 58.106 56.400 0.087 0.000 0.801 155 E CB -0.008 29.725 29.700 0.055 0.000 0.750 155 E HN 0.412 nan 8.360 nan 0.000 0.452 156 T N 0.917 115.516 114.554 0.075 0.000 2.746 156 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 156 T C 1.472 176.201 174.700 0.048 0.000 1.039 156 T CA 1.090 63.215 62.100 0.041 0.000 1.142 156 T CB -0.353 68.528 68.868 0.022 0.000 0.866 156 T HN 0.185 nan 8.240 nan 0.000 0.444 157 F N 2.243 122.173 119.950 -0.032 0.000 2.102 157 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 157 F C 2.442 178.235 175.800 -0.012 0.000 1.105 157 F CA 1.061 59.044 58.000 -0.029 0.000 1.239 157 F CB -0.698 38.288 39.000 -0.022 0.000 0.991 157 F HN 0.138 nan 8.300 nan 0.000 0.474 158 A N 0.545 123.405 122.820 0.066 0.000 1.883 158 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 158 A C 2.252 179.763 177.584 -0.121 0.000 1.186 158 A CA 2.069 54.088 52.037 -0.029 0.000 0.624 158 A CB -0.778 18.268 19.000 0.078 0.000 0.822 158 A HN 0.496 nan 8.150 nan 0.000 0.444 159 K N -0.391 119.963 120.400 -0.077 0.000 2.097 159 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 159 K C 2.231 178.757 176.600 -0.123 0.000 1.049 159 K CA 1.147 57.388 56.287 -0.077 0.000 0.933 159 K CB -0.327 32.146 32.500 -0.044 0.000 0.717 159 K HN 0.455 nan 8.250 nan 0.000 0.442 160 A N 1.200 123.911 122.820 -0.181 0.000 2.015 160 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 160 A C 1.880 179.311 177.584 -0.254 0.000 1.163 160 A CA 1.096 53.010 52.037 -0.205 0.000 0.646 160 A CB -0.169 18.697 19.000 -0.225 0.000 0.806 160 A HN 0.180 nan 8.150 nan 0.000 0.448 161 Q N -0.311 119.274 119.800 -0.359 0.000 2.488 161 Q HA 0.196 4.536 4.340 -0.000 0.000 0.211 161 Q C 0.908 176.813 176.000 -0.160 0.000 0.967 161 Q CA 0.875 56.494 55.803 -0.306 0.000 0.926 161 Q CB -0.544 27.974 28.738 -0.368 0.000 0.992 161 Q HN 0.665 nan 8.270 nan 0.000 0.506 162 A N -0.733 122.009 122.820 -0.130 0.000 2.373 162 A HA 0.869 5.189 4.320 -0.000 0.000 0.291 162 A C 0.208 177.751 177.584 -0.068 0.000 1.171 162 A CA 0.097 52.086 52.037 -0.080 0.000 0.922 162 A CB 1.453 20.416 19.000 -0.062 0.000 1.400 162 A HN 0.226 nan 8.150 nan 0.000 0.474 163 G N 0.000 108.770 108.800 -0.050 0.000 5.446 163 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 163 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 163 G CA 0.000 nan 45.100 nan 0.000 0.502 163 G HN 0.000 nan 8.290 nan 0.000 0.925