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 1u7p_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 QAGL 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 T N 0.573 115.149 114.554 0.037 0.000 2.892 2 T HA 0.642 4.899 4.350 -0.156 0.000 0.311 2 T C -0.289 174.462 174.700 0.085 0.000 1.033 2 T CA -0.882 61.249 62.100 0.051 0.000 0.991 2 T CB 1.131 70.031 68.868 0.053 0.000 0.981 2 T HN 0.559 nan 8.240 nan 0.000 0.457 3 R N 3.355 123.914 120.500 0.097 0.000 2.404 3 R HA 0.271 4.518 4.340 -0.156 0.000 0.315 3 R C -0.052 176.462 176.300 0.357 0.000 1.032 3 R CA -0.302 55.905 56.100 0.178 0.000 0.992 3 R CB 0.020 30.381 30.300 0.102 0.000 0.959 3 R HN 0.684 nan 8.270 nan 0.000 0.428 4 L N 6.056 127.429 121.223 0.250 0.000 2.334 4 L HA 0.359 4.605 4.340 -0.156 0.000 0.277 4 L C -1.571 175.318 176.870 0.032 0.000 1.075 4 L CA -1.941 52.980 54.840 0.136 0.000 0.804 4 L CB 1.392 43.482 42.059 0.052 0.000 1.174 4 L HN 0.301 nan 8.230 nan 0.000 0.438 5 P HA 0.084 nan 4.420 nan 0.000 0.272 5 P C -0.710 176.447 177.300 -0.237 0.000 1.230 5 P CA -0.354 62.282 63.100 -0.774 0.000 0.788 5 P CB 0.908 31.896 31.700 -1.185 0.000 0.949 6 K N 0.233 120.562 120.400 -0.118 0.000 2.404 6 K HA 0.208 4.434 4.320 -0.156 0.000 0.194 6 K C 0.141 176.717 176.600 -0.041 0.000 1.023 6 K CA 0.133 56.398 56.287 -0.037 0.000 1.094 6 K CB 0.013 32.521 32.500 0.014 0.000 0.841 6 K HN 0.257 nan 8.250 nan 0.000 0.523 7 L N -0.456 120.723 121.223 -0.075 0.000 2.666 7 L HA 0.374 4.620 4.340 -0.156 0.000 0.259 7 L C -2.142 174.697 176.870 -0.052 0.000 0.919 7 L CA -0.448 54.371 54.840 -0.035 0.000 0.927 7 L CB 1.729 43.790 42.059 0.004 0.000 1.423 7 L HN -0.069 nan 8.230 nan 0.000 0.426 8 A N 4.408 127.214 122.820 -0.023 0.000 2.318 8 A HA 0.868 5.095 4.320 -0.156 0.000 0.324 8 A C -1.313 176.269 177.584 -0.003 0.000 1.170 8 A CA -0.532 51.483 52.037 -0.037 0.000 0.810 8 A CB 1.518 20.509 19.000 -0.016 0.000 1.198 8 A HN 0.593 nan 8.150 nan 0.000 0.484 9 V N 2.437 122.357 119.914 0.011 0.000 2.540 9 V HA 0.555 4.582 4.120 -0.156 0.000 0.302 9 V C -1.026 175.173 176.094 0.175 0.000 1.035 9 V CA -0.310 62.079 62.300 0.148 0.000 0.873 9 V CB 1.235 33.146 31.823 0.147 0.000 0.992 9 V HN 0.751 nan 8.190 nan 0.000 0.428 10 F N 2.017 122.211 119.950 0.406 0.000 2.495 10 F HA 0.491 4.962 4.527 -0.094 0.000 0.327 10 F C 0.369 176.325 175.800 0.260 0.000 1.103 10 F CA -0.587 57.610 58.000 0.328 0.000 0.949 10 F CB 1.720 40.837 39.000 0.194 0.000 1.142 10 F HN 0.592 nan 8.300 nan 0.000 0.457 11 D N 1.651 122.286 120.400 0.392 0.000 2.398 11 D HA 0.310 4.857 4.640 -0.156 0.000 0.247 11 D C 0.390 176.697 176.300 0.011 0.000 1.227 11 D CA 0.051 54.180 54.000 0.215 0.000 0.980 11 D CB 0.923 41.801 40.800 0.131 0.000 1.106 11 D HN 0.462 nan 8.370 nan 0.000 0.493 12 L N -0.371 120.762 121.223 -0.150 0.000 2.670 12 L HA 0.210 4.456 4.340 -0.156 0.000 0.177 12 L C 0.249 176.640 176.870 -0.798 0.000 1.181 12 L CA -0.323 54.150 54.840 -0.610 0.000 0.856 12 L CB -0.287 41.445 42.059 -0.545 0.000 1.205 12 L HN 0.355 nan 8.230 nan 0.000 0.506 13 D N 0.726 120.953 120.400 -0.288 0.000 2.487 13 D HA -0.003 4.543 4.640 -0.156 0.000 0.243 13 D C -0.253 176.060 176.300 0.021 0.000 1.154 13 D CA 0.487 54.443 54.000 -0.074 0.000 0.876 13 D CB 0.371 41.460 40.800 0.483 0.000 1.161 13 D HN 0.189 nan 8.370 nan 0.000 0.478 14 Y N -0.060 120.217 120.300 -0.039 0.000 4.409 14 Y HA -0.326 4.135 4.550 -0.149 0.000 0.228 14 Y C 1.501 177.435 175.900 0.057 0.000 1.108 14 Y CA 1.062 59.219 58.100 0.096 0.000 1.955 14 Y CB -1.782 36.715 38.460 0.062 0.000 1.615 14 Y HN 0.417 nan 8.280 nan 0.000 0.665 15 T N -1.685 112.881 114.554 0.021 0.000 3.232 15 T HA 0.252 4.508 4.350 -0.156 0.000 0.259 15 T C 1.450 176.066 174.700 -0.138 0.000 0.987 15 T CA 0.654 62.705 62.100 -0.082 0.000 1.096 15 T CB 0.154 69.000 68.868 -0.036 0.000 1.131 15 T HN 0.210 nan 8.240 nan 0.000 0.445 16 L N -0.231 120.816 121.223 -0.295 0.000 2.470 16 L HA 0.357 4.603 4.340 -0.156 0.000 0.219 16 L C -0.104 176.705 176.870 -0.103 0.000 1.071 16 L CA -0.024 54.651 54.840 -0.274 0.000 0.850 16 L CB 0.277 42.026 42.059 -0.516 0.000 1.040 16 L HN 0.419 nan 8.230 nan 0.000 0.475 17 W N -1.367 119.783 121.300 -0.250 0.000 3.022 17 W HA 0.456 4.996 4.660 -0.200 0.000 0.335 17 W C -2.723 173.191 176.519 -1.009 0.000 1.133 17 W CA -2.847 54.048 57.345 -0.750 0.000 1.219 17 W CB -0.238 28.668 29.460 -0.924 0.000 1.409 17 W HN -0.305 nan 8.180 nan 0.000 0.507 18 P HA 0.097 nan 4.420 nan 0.000 0.238 18 P C -0.902 175.988 177.300 -0.684 0.000 1.714 18 P CA 0.619 63.276 63.100 -0.738 0.000 0.908 18 P CB -0.873 30.471 31.700 -0.593 0.000 1.893 19 F N -3.412 115.946 119.950 -0.987 0.000 2.878 19 F HA 0.501 4.936 4.527 -0.153 0.000 0.322 19 F C -2.021 173.658 175.800 -0.202 0.000 1.154 19 F CA -1.864 55.692 58.000 -0.740 0.000 0.896 19 F CB 0.315 39.154 39.000 -0.268 0.000 1.313 19 F HN -0.239 nan 8.300 nan 0.000 0.451 20 W N 2.621 124.376 121.300 0.759 0.000 2.335 20 W HA 0.482 5.050 4.660 -0.153 0.000 0.307 20 W C 1.111 178.021 176.519 0.653 0.000 1.117 20 W CA -1.176 56.517 57.345 0.580 0.000 1.228 20 W CB 1.692 31.416 29.460 0.440 0.000 1.240 20 W HN 0.664 nan 8.180 nan 0.000 0.468 21 V N 3.720 124.118 119.914 0.806 0.000 2.759 21 V HA -0.240 3.786 4.120 -0.156 0.000 0.256 21 V C 1.616 177.956 176.094 0.410 0.000 1.080 21 V CA 2.547 65.220 62.300 0.621 0.000 1.101 21 V CB -0.395 31.738 31.823 0.516 0.000 0.698 21 V HN 0.564 nan 8.190 nan 0.000 0.477 22 D N -2.402 118.214 120.400 0.360 0.000 2.340 22 D HA 0.041 4.588 4.640 -0.156 0.000 0.217 22 D C 1.299 177.688 176.300 0.149 0.000 1.081 22 D CA 0.948 55.071 54.000 0.206 0.000 0.842 22 D CB 0.617 41.501 40.800 0.140 0.000 0.934 22 D HN 0.443 nan 8.370 nan 0.000 0.511 23 T N -1.315 113.362 114.554 0.204 0.000 3.313 23 T HA 0.070 4.326 4.350 -0.156 0.000 0.266 23 T C 1.034 175.730 174.700 -0.007 0.000 0.987 23 T CA 0.059 62.200 62.100 0.069 0.000 1.086 23 T CB -0.159 68.750 68.868 0.068 0.000 1.159 23 T HN 0.162 nan 8.240 nan 0.000 0.450 24 H N 1.203 120.428 119.070 0.258 0.000 2.548 24 H HA 0.356 4.819 4.556 -0.155 0.000 0.268 24 H C 0.804 176.085 175.328 -0.078 0.000 0.975 24 H CA 0.336 56.436 56.048 0.086 0.000 1.195 24 H CB 0.253 30.058 29.762 0.072 0.000 1.397 24 H HN 0.229 nan 8.280 nan 0.000 0.572 25 V N -2.407 117.515 119.914 0.014 0.000 3.126 25 V HA 0.451 4.477 4.120 -0.156 0.000 0.314 25 V C -0.934 175.115 176.094 -0.076 0.000 1.138 25 V CA -1.252 61.003 62.300 -0.075 0.000 1.034 25 V CB 2.709 34.483 31.823 -0.082 0.000 1.075 25 V HN -0.114 nan 8.190 nan 0.000 0.442 26 D N 1.723 122.014 120.400 -0.181 0.000 2.420 26 D HA 0.599 5.145 4.640 -0.156 0.000 0.255 26 D C -2.875 173.161 176.300 -0.439 0.000 1.185 26 D CA -1.639 52.231 54.000 -0.216 0.000 0.904 26 D CB 1.837 42.553 40.800 -0.140 0.000 1.102 26 D HN 0.453 nan 8.370 nan 0.000 0.534 27 P HA 0.252 nan 4.420 nan 0.000 0.272 27 P C -2.533 174.538 177.300 -0.381 0.000 1.240 27 P CA -1.027 61.615 63.100 -0.763 0.000 0.791 27 P CB 0.263 31.716 31.700 -0.411 0.000 0.978 28 P HA 0.257 nan 4.420 nan 0.000 0.275 28 P C -0.860 176.160 177.300 -0.467 0.000 1.266 28 P CA 0.030 62.943 63.100 -0.311 0.000 0.793 28 P CB 0.379 32.029 31.700 -0.083 0.000 1.074 29 F N -1.045 118.900 119.950 -0.008 0.000 2.572 29 F HA 0.588 5.033 4.527 -0.136 0.000 0.342 29 F C 0.878 176.705 175.800 0.045 0.000 1.064 29 F CA -0.114 57.869 58.000 -0.028 0.000 1.008 29 F CB 1.043 39.958 39.000 -0.142 0.000 1.303 29 F HN 0.395 nan 8.300 nan 0.000 0.492 30 H N -1.412 117.710 119.070 0.088 0.000 3.060 30 H HA 0.345 4.811 4.556 -0.151 0.000 0.330 30 H C -1.932 173.377 175.328 -0.031 0.000 1.305 30 H CA -1.204 54.846 56.048 0.005 0.000 1.209 30 H CB 1.081 30.836 29.762 -0.012 0.000 1.913 30 H HN 0.524 nan 8.280 nan 0.000 0.534 31 K N 1.614 121.966 120.400 -0.080 0.000 2.276 31 K HA 0.252 4.478 4.320 -0.156 0.000 0.283 31 K C 0.321 176.895 176.600 -0.043 0.000 1.044 31 K CA -0.279 55.930 56.287 -0.130 0.000 0.944 31 K CB 1.547 34.006 32.500 -0.068 0.000 1.012 31 K HN 0.520 nan 8.250 nan 0.000 0.472 32 S N 0.615 116.253 115.700 -0.104 0.000 2.655 32 S HA 0.029 4.405 4.470 -0.156 0.000 0.265 32 S C 1.482 176.092 174.600 0.017 0.000 1.240 32 S CA -0.283 57.916 58.200 -0.002 0.000 0.986 32 S CB 0.877 64.054 63.200 -0.039 0.000 0.985 32 S HN 0.684 nan 8.310 nan 0.000 0.562 33 S N 0.877 116.596 115.700 0.032 0.000 2.419 33 S HA -0.134 4.242 4.470 -0.156 0.000 0.233 33 S C 1.081 175.687 174.600 0.009 0.000 1.016 33 S CA 1.298 59.511 58.200 0.021 0.000 0.974 33 S CB -0.529 62.684 63.200 0.021 0.000 0.786 33 S HN 0.861 nan 8.310 nan 0.000 0.492 34 D N 0.422 120.825 120.400 0.004 0.000 2.319 34 D HA 0.206 4.753 4.640 -0.156 0.000 0.230 34 D C 1.390 177.689 176.300 -0.002 0.000 1.094 34 D CA 0.603 54.604 54.000 0.001 0.000 0.856 34 D CB -0.474 40.326 40.800 0.001 0.000 0.915 34 D HN 0.591 nan 8.370 nan 0.000 0.517 35 G N 0.730 109.526 108.800 -0.007 0.000 2.225 35 G HA2 -0.315 3.551 3.960 -0.156 0.000 0.254 35 G HA3 -0.315 3.551 3.960 -0.156 0.000 0.254 35 G C 0.609 175.494 174.900 -0.024 0.000 0.988 35 G CA 0.656 45.749 45.100 -0.010 0.000 0.625 35 G HN 0.742 nan 8.290 nan 0.000 0.527 36 T N -1.396 113.137 114.554 -0.035 0.000 2.828 36 T HA 0.614 4.870 4.350 -0.156 0.000 0.290 36 T C 0.336 174.957 174.700 -0.132 0.000 1.019 36 T CA -0.107 61.964 62.100 -0.049 0.000 1.031 36 T CB 2.414 71.260 68.868 -0.037 0.000 1.001 36 T HN 0.779 nan 8.240 nan 0.000 0.531 37 V N 2.700 122.519 119.914 -0.159 0.000 2.427 37 V HA 0.570 4.596 4.120 -0.156 0.000 0.286 37 V C 0.312 176.272 176.094 -0.223 0.000 1.034 37 V CA -0.805 61.322 62.300 -0.288 0.000 0.893 37 V CB 1.104 32.611 31.823 -0.528 0.000 0.982 37 V HN 0.809 nan 8.190 nan 0.000 0.452 38 R N 2.630 122.934 120.500 -0.327 0.000 2.837 38 R HA 0.535 4.781 4.340 -0.156 0.000 0.271 38 R C -1.208 175.045 176.300 -0.079 0.000 0.993 38 R CA -0.765 55.190 56.100 -0.243 0.000 0.931 38 R CB 2.430 32.513 30.300 -0.363 0.000 1.206 38 R HN 0.897 nan 8.270 nan 0.000 0.474 39 D N -0.438 119.963 120.400 0.003 0.000 2.506 39 D HA 0.243 4.789 4.640 -0.156 0.000 0.254 39 D C 0.534 176.807 176.300 -0.045 0.000 1.089 39 D CA -0.738 53.210 54.000 -0.087 0.000 1.050 39 D CB 0.951 41.647 40.800 -0.173 0.000 1.221 39 D HN 0.314 nan 8.370 nan 0.000 0.589 40 R N -0.699 119.726 120.500 -0.125 0.000 2.211 40 R HA -0.082 4.164 4.340 -0.156 0.000 0.240 40 R C 1.399 177.673 176.300 -0.043 0.000 1.144 40 R CA 1.147 57.203 56.100 -0.073 0.000 0.992 40 R CB -0.208 30.022 30.300 -0.116 0.000 0.869 40 R HN 0.323 nan 8.270 nan 0.000 0.462 41 R N -0.280 120.189 120.500 -0.051 0.000 2.426 41 R HA 0.128 4.374 4.340 -0.156 0.000 0.263 41 R C 0.631 176.920 176.300 -0.018 0.000 0.961 41 R CA 0.384 56.464 56.100 -0.034 0.000 1.086 41 R CB 0.841 31.117 30.300 -0.040 0.000 1.186 41 R HN 0.317 nan 8.270 nan 0.000 0.537 42 G N 1.300 110.100 108.800 -0.000 0.000 2.168 42 G HA2 -0.342 3.524 3.960 -0.156 0.000 0.257 42 G HA3 -0.342 3.524 3.960 -0.156 0.000 0.257 42 G C -0.026 174.863 174.900 -0.018 0.000 0.997 42 G CA 0.060 45.163 45.100 0.006 0.000 0.708 42 G HN 0.398 nan 8.290 nan 0.000 0.520 43 Q N -0.052 119.727 119.800 -0.035 0.000 2.327 43 Q HA 0.259 4.505 4.340 -0.156 0.000 0.254 43 Q C 0.288 176.255 176.000 -0.054 0.000 0.952 43 Q CA -0.514 55.259 55.803 -0.051 0.000 0.884 43 Q CB 0.656 29.346 28.738 -0.080 0.000 1.224 43 Q HN 0.247 nan 8.270 nan 0.000 0.422 44 N N 3.044 121.715 118.700 -0.049 0.000 2.411 44 N HA 0.089 4.735 4.740 -0.156 0.000 0.259 44 N C -1.135 174.356 175.510 -0.031 0.000 1.103 44 N CA -0.091 52.938 53.050 -0.036 0.000 0.954 44 N CB 0.467 38.941 38.487 -0.021 0.000 1.085 44 N HN 0.433 nan 8.380 nan 0.000 0.485 45 I N 3.327 123.893 120.570 -0.007 0.000 2.315 45 I HA 0.266 4.343 4.170 -0.156 0.000 0.291 45 I C 0.314 176.582 176.117 0.251 0.000 1.006 45 I CA -0.287 61.043 61.300 0.051 0.000 1.265 45 I CB 0.790 38.784 38.000 -0.010 0.000 1.387 45 I HN 0.399 nan 8.210 nan 0.000 0.475 46 Q N 5.278 125.194 119.800 0.194 0.000 2.397 46 Q HA 0.653 4.899 4.340 -0.156 0.000 0.275 46 Q C -0.889 175.028 176.000 -0.137 0.000 1.090 46 Q CA -0.860 54.987 55.803 0.074 0.000 0.809 46 Q CB 3.325 32.069 28.738 0.010 0.000 1.362 46 Q HN 0.452 nan 8.270 nan 0.000 0.431 47 L N 0.701 121.679 121.223 -0.409 0.000 2.469 47 L HA 0.383 4.630 4.340 -0.156 0.000 0.253 47 L C -0.375 176.333 176.870 -0.271 0.000 1.143 47 L CA -0.855 53.741 54.840 -0.406 0.000 0.804 47 L CB 0.331 42.065 42.059 -0.541 0.000 1.214 47 L HN 0.587 nan 8.230 nan 0.000 0.476 48 Y N 0.915 121.108 120.300 -0.178 0.000 2.497 48 Y HA -0.015 4.401 4.550 -0.224 0.000 0.334 48 Y C -1.283 174.530 175.900 -0.145 0.000 1.199 48 Y CA -0.777 57.240 58.100 -0.139 0.000 1.425 48 Y CB 0.108 38.478 38.460 -0.149 0.000 1.291 48 Y HN 0.455 nan 8.280 nan 0.000 0.562 49 P HA -0.280 nan 4.420 nan 0.000 0.221 49 P C 0.321 177.598 177.300 -0.038 0.000 1.160 49 P CA 2.210 65.304 63.100 -0.009 0.000 0.933 49 P CB 0.203 31.908 31.700 0.008 0.000 0.793 50 E N -1.291 118.881 120.200 -0.047 0.000 2.489 50 E HA 0.023 4.279 4.350 -0.156 0.000 0.193 50 E C 1.683 178.194 176.600 -0.147 0.000 1.057 50 E CA -0.142 56.205 56.400 -0.088 0.000 0.866 50 E CB -0.296 29.351 29.700 -0.088 0.000 0.916 50 E HN 0.039 nan 8.360 nan 0.000 0.500 51 V N 1.842 121.663 119.914 -0.156 0.000 2.324 51 V HA -0.227 3.799 4.120 -0.156 0.000 0.250 51 V C -0.685 175.234 176.094 -0.291 0.000 1.060 51 V CA 2.080 64.231 62.300 -0.247 0.000 1.042 51 V CB -1.135 30.555 31.823 -0.222 0.000 0.650 51 V HN 0.240 nan 8.190 nan 0.000 0.450 52 P HA -0.167 nan 4.420 nan 0.000 0.215 52 P C 1.645 178.761 177.300 -0.307 0.000 1.153 52 P CA 1.458 64.435 63.100 -0.204 0.000 0.853 52 P CB 0.085 31.761 31.700 -0.041 0.000 0.788 53 E N -0.582 119.492 120.200 -0.209 0.000 2.152 53 E HA -0.095 4.161 4.350 -0.156 0.000 0.192 53 E C 1.809 178.262 176.600 -0.245 0.000 0.983 53 E CA 0.678 56.966 56.400 -0.187 0.000 0.818 53 E CB -1.058 28.575 29.700 -0.112 0.000 0.758 53 E HN -0.117 nan 8.360 nan 0.000 0.467 54 V N 0.726 120.469 119.914 -0.285 0.000 2.255 54 V HA -0.283 3.743 4.120 -0.156 0.000 0.247 54 V C 2.393 178.263 176.094 -0.373 0.000 1.051 54 V CA 1.908 64.027 62.300 -0.301 0.000 1.018 54 V CB -0.495 31.109 31.823 -0.366 0.000 0.641 54 V HN 0.337 nan 8.190 nan 0.000 0.445 55 L N 0.117 120.992 121.223 -0.580 0.000 2.093 55 L HA -0.056 4.190 4.340 -0.156 0.000 0.208 55 L C 2.609 179.053 176.870 -0.711 0.000 1.085 55 L CA 1.605 55.997 54.840 -0.748 0.000 0.755 55 L CB -1.115 40.272 42.059 -1.119 0.000 0.904 55 L HN 0.479 nan 8.230 nan 0.000 0.435 56 G N -0.196 108.183 108.800 -0.703 0.000 2.408 56 G HA2 -0.266 3.600 3.960 -0.156 0.000 0.217 56 G HA3 -0.266 3.600 3.960 -0.156 0.000 0.217 56 G C 1.727 176.560 174.900 -0.111 0.000 1.150 56 G CA 0.608 45.557 45.100 -0.252 0.000 0.776 56 G HN 0.231 nan 8.290 nan 0.000 0.542 57 R N -0.064 120.349 120.500 -0.145 0.000 2.073 57 R HA 0.082 4.329 4.340 -0.156 0.000 0.234 57 R C 2.527 178.792 176.300 -0.058 0.000 1.134 57 R CA 1.046 57.097 56.100 -0.081 0.000 0.952 57 R CB -0.449 29.800 30.300 -0.085 0.000 0.850 57 R HN 0.366 nan 8.270 nan 0.000 0.433 58 L N 0.491 121.666 121.223 -0.079 0.000 2.042 58 L HA -0.247 3.999 4.340 -0.156 0.000 0.210 58 L C 2.846 179.705 176.870 -0.019 0.000 1.076 58 L CA 1.863 56.680 54.840 -0.038 0.000 0.749 58 L CB -0.533 41.510 42.059 -0.028 0.000 0.893 58 L HN 0.445 nan 8.230 nan 0.000 0.432 59 Q N -0.381 119.411 119.800 -0.014 0.000 2.096 59 Q HA -0.212 4.034 4.340 -0.156 0.000 0.204 59 Q C 2.214 178.229 176.000 0.025 0.000 0.982 59 Q CA 2.094 57.918 55.803 0.035 0.000 0.850 59 Q CB 0.050 28.858 28.738 0.118 0.000 0.901 59 Q HN 0.408 nan 8.270 nan 0.000 0.422 60 S N 0.466 116.175 115.700 0.015 0.000 2.402 60 S HA -0.037 4.339 4.470 -0.156 0.000 0.229 60 S C 1.634 176.239 174.600 0.008 0.000 1.021 60 S CA 0.817 59.024 58.200 0.012 0.000 0.974 60 S CB -0.044 63.160 63.200 0.006 0.000 0.800 60 S HN 0.389 nan 8.310 nan 0.000 0.484 61 L N 0.748 121.973 121.223 0.003 0.000 2.599 61 L HA 0.205 4.451 4.340 -0.156 0.000 0.230 61 L C 1.604 178.477 176.870 0.006 0.000 1.141 61 L CA 0.340 55.184 54.840 0.005 0.000 0.877 61 L CB -0.581 41.480 42.059 0.003 0.000 1.009 61 L HN 0.472 nan 8.230 nan 0.000 0.447 62 G N 0.325 109.129 108.800 0.007 0.000 2.143 62 G HA2 -0.242 3.625 3.960 -0.156 0.000 0.248 62 G HA3 -0.242 3.625 3.960 -0.156 0.000 0.248 62 G C 0.092 174.993 174.900 0.002 0.000 0.991 62 G CA 0.045 45.149 45.100 0.007 0.000 0.689 62 G HN 0.129 nan 8.290 nan 0.000 0.522 63 V N 1.631 121.543 119.914 -0.003 0.000 2.364 63 V HA 0.410 4.436 4.120 -0.156 0.000 0.272 63 V C -1.432 174.659 176.094 -0.004 0.000 1.036 63 V CA -1.597 60.695 62.300 -0.014 0.000 0.880 63 V CB 1.499 33.305 31.823 -0.027 0.000 0.991 63 V HN 0.127 nan 8.190 nan 0.000 0.460 64 P HA 0.215 nan 4.420 nan 0.000 0.269 64 P C -0.781 176.530 177.300 0.018 0.000 1.209 64 P CA 0.040 63.146 63.100 0.011 0.000 0.776 64 P CB 0.713 32.421 31.700 0.012 0.000 0.876 65 V N 1.847 121.774 119.914 0.022 0.000 2.735 65 V HA 0.785 4.811 4.120 -0.156 0.000 0.310 65 V C 0.038 176.228 176.094 0.160 0.000 1.061 65 V CA -0.582 61.741 62.300 0.037 0.000 0.913 65 V CB 1.713 33.450 31.823 -0.144 0.000 1.005 65 V HN 0.718 nan 8.190 nan 0.000 0.428 66 A N 2.942 125.932 122.820 0.284 0.000 2.479 66 A HA 1.026 5.253 4.320 -0.156 0.000 0.296 66 A C -0.538 177.358 177.584 0.521 0.000 1.121 66 A CA -0.348 51.921 52.037 0.387 0.000 0.743 66 A CB 1.924 20.999 19.000 0.124 0.000 1.323 66 A HN 1.433 nan 8.150 nan 0.000 0.415 67 A N -0.225 122.790 122.820 0.325 0.000 2.337 67 A HA 0.837 5.063 4.320 -0.156 0.000 0.329 67 A C -0.181 177.429 177.584 0.044 0.000 1.146 67 A CA -0.021 52.116 52.037 0.167 0.000 0.800 67 A CB 1.172 20.053 19.000 -0.199 0.000 1.220 67 A HN 2.392 nan 8.150 nan 0.000 0.472 68 A N 1.470 124.332 122.820 0.070 0.000 2.569 68 A HA 0.667 4.893 4.320 -0.156 0.000 0.282 68 A C -0.370 177.214 177.584 -0.001 0.000 1.165 68 A CA 0.054 52.086 52.037 -0.008 0.000 0.747 68 A CB 0.589 19.517 19.000 -0.120 0.000 1.215 68 A HN 1.569 nan 8.150 nan 0.000 0.431 69 S N 1.465 117.136 115.700 -0.047 0.000 2.526 69 S HA 0.565 4.942 4.470 -0.156 0.000 0.293 69 S C 0.484 175.058 174.600 -0.043 0.000 1.092 69 S CA -0.649 57.535 58.200 -0.027 0.000 0.980 69 S CB 1.210 64.434 63.200 0.041 0.000 1.048 69 S HN 0.638 nan 8.310 nan 0.000 0.483 70 R N 1.433 121.927 120.500 -0.010 0.000 2.359 70 R HA 0.150 4.396 4.340 -0.156 0.000 0.231 70 R C 0.684 177.058 176.300 0.124 0.000 0.913 70 R CA -0.056 56.088 56.100 0.073 0.000 1.075 70 R CB 0.089 30.412 30.300 0.038 0.000 1.087 70 R HN 0.615 nan 8.270 nan 0.000 0.515 71 T N 0.140 114.775 114.554 0.133 0.000 2.932 71 T HA -0.026 4.230 4.350 -0.156 0.000 0.312 71 T C 1.473 176.265 174.700 0.153 0.000 1.071 71 T CA 0.128 62.321 62.100 0.154 0.000 1.128 71 T CB 0.895 69.891 68.868 0.214 0.000 0.984 71 T HN 0.328 nan 8.240 nan 0.000 0.549 72 S N 2.025 117.803 115.700 0.131 0.000 2.501 72 S HA 0.092 4.468 4.470 -0.156 0.000 0.220 72 S C 0.953 175.628 174.600 0.125 0.000 0.997 72 S CA -0.024 58.248 58.200 0.119 0.000 0.919 72 S CB -0.009 63.242 63.200 0.085 0.000 0.778 72 S HN 0.711 nan 8.310 nan 0.000 0.523 73 E N 1.789 122.078 120.200 0.148 0.000 2.261 73 E HA 0.349 4.605 4.350 -0.156 0.000 0.308 73 E C 0.638 177.345 176.600 0.178 0.000 1.400 73 E CA -0.430 56.065 56.400 0.158 0.000 1.542 73 E CB -1.244 28.570 29.700 0.191 0.000 1.369 73 E HN 0.554 nan 8.360 nan 0.000 0.493 74 I N 0.742 121.404 120.570 0.154 0.000 2.127 74 I HA -0.365 3.711 4.170 -0.156 0.000 0.241 74 I C 2.080 178.284 176.117 0.145 0.000 1.075 74 I CA 1.265 62.657 61.300 0.153 0.000 1.334 74 I CB -0.146 37.941 38.000 0.145 0.000 1.040 74 I HN 0.420 nan 8.210 nan 0.000 0.405 75 Q N 0.426 120.303 119.800 0.128 0.000 2.224 75 Q HA -0.102 4.144 4.340 -0.156 0.000 0.203 75 Q C 2.326 178.424 176.000 0.162 0.000 0.970 75 Q CA 1.320 57.195 55.803 0.121 0.000 0.865 75 Q CB -0.254 28.538 28.738 0.090 0.000 0.922 75 Q HN 0.672 nan 8.270 nan 0.000 0.445 76 G N 0.667 109.591 108.800 0.207 0.000 2.403 76 G HA2 -0.142 3.724 3.960 -0.156 0.000 0.216 76 G HA3 -0.142 3.724 3.960 -0.156 0.000 0.216 76 G C 1.476 176.541 174.900 0.276 0.000 1.154 76 G CA 0.718 46.031 45.100 0.355 0.000 0.784 76 G HN 0.389 nan 8.290 nan 0.000 0.538 77 A N 1.229 124.192 122.820 0.239 0.000 1.898 77 A HA -0.057 4.170 4.320 -0.156 0.000 0.216 77 A C 2.261 179.974 177.584 0.215 0.000 1.181 77 A CA 1.638 53.842 52.037 0.278 0.000 0.620 77 A CB -0.472 18.730 19.000 0.337 0.000 0.819 77 A HN 0.331 nan 8.150 nan 0.000 0.442 78 N N -0.489 118.303 118.700 0.153 0.000 2.120 78 N HA -0.201 4.445 4.740 -0.156 0.000 0.188 78 N C 1.993 177.553 175.510 0.084 0.000 1.024 78 N CA 1.646 54.756 53.050 0.100 0.000 0.852 78 N CB -0.314 38.225 38.487 0.086 0.000 1.003 78 N HN 0.759 nan 8.380 nan 0.000 0.424 79 Q N 0.807 120.662 119.800 0.091 0.000 2.124 79 Q HA -0.054 4.192 4.340 -0.156 0.000 0.202 79 Q C 2.186 178.164 176.000 -0.037 0.000 0.977 79 Q CA 0.802 56.644 55.803 0.064 0.000 0.850 79 Q CB 0.028 28.859 28.738 0.155 0.000 0.901 79 Q HN 0.349 nan 8.270 nan 0.000 0.429 80 L N 0.270 121.414 121.223 -0.133 0.000 2.046 80 L HA -0.209 4.037 4.340 -0.156 0.000 0.208 80 L C 2.394 179.345 176.870 0.135 0.000 1.077 80 L CA 0.839 55.540 54.840 -0.233 0.000 0.747 80 L CB -0.386 41.379 42.059 -0.491 0.000 0.896 80 L HN 0.330 nan 8.230 nan 0.000 0.432 81 L N -0.734 120.616 121.223 0.212 0.000 2.046 81 L HA -0.197 4.050 4.340 -0.156 0.000 0.208 81 L C 2.766 179.748 176.870 0.186 0.000 1.077 81 L CA 1.099 56.088 54.840 0.248 0.000 0.747 81 L CB -0.542 41.573 42.059 0.093 0.000 0.896 81 L HN 0.301 nan 8.230 nan 0.000 0.432 82 E N 0.370 120.626 120.200 0.094 0.000 2.015 82 E HA -0.175 4.081 4.350 -0.156 0.000 0.191 82 E C 2.369 178.982 176.600 0.022 0.000 0.991 82 E CA 1.114 57.550 56.400 0.059 0.000 0.802 82 E CB -0.397 29.323 29.700 0.034 0.000 0.759 82 E HN 0.469 nan 8.360 nan 0.000 0.447 83 L N -0.150 121.030 121.223 -0.071 0.000 2.079 83 L HA -0.146 4.100 4.340 -0.156 0.000 0.210 83 L C 2.223 178.969 176.870 -0.207 0.000 1.081 83 L CA 1.125 55.847 54.840 -0.197 0.000 0.752 83 L CB -0.447 41.384 42.059 -0.381 0.000 0.896 83 L HN 0.038 nan 8.230 nan 0.000 0.433 84 F N -0.311 119.653 119.950 0.022 0.000 2.769 84 F HA -0.025 4.493 4.527 -0.015 0.000 0.304 84 F C 0.770 176.622 175.800 0.086 0.000 1.158 84 F CA 0.001 58.032 58.000 0.051 0.000 1.398 84 F CB -0.218 38.829 39.000 0.078 0.000 1.094 84 F HN 0.102 nan 8.300 nan 0.000 0.553 85 D N 0.787 121.306 120.400 0.198 0.000 2.708 85 D HA -0.224 4.323 4.640 -0.156 0.000 0.236 85 D C 0.495 176.912 176.300 0.196 0.000 1.146 85 D CA 0.581 54.666 54.000 0.142 0.000 0.662 85 D CB -1.087 39.776 40.800 0.104 0.000 1.059 85 D HN 0.365 nan 8.370 nan 0.000 0.428 86 L N -1.314 120.083 121.223 0.290 0.000 2.638 86 L HA 0.316 4.562 4.340 -0.156 0.000 0.232 86 L C 2.676 179.808 176.870 0.436 0.000 1.099 86 L CA 0.345 55.461 54.840 0.460 0.000 0.883 86 L CB -0.103 42.279 42.059 0.538 0.000 1.136 86 L HN 0.270 nan 8.230 nan 0.000 0.492 87 G N 2.147 111.103 108.800 0.260 0.000 2.505 87 G HA2 -0.326 3.541 3.960 -0.156 0.000 0.220 87 G HA3 -0.326 3.541 3.960 -0.156 0.000 0.220 87 G C 1.564 176.569 174.900 0.177 0.000 1.145 87 G CA 1.245 46.480 45.100 0.225 0.000 0.761 87 G HN 0.555 nan 8.290 nan 0.000 0.571 88 K N -0.553 119.837 120.400 -0.017 0.000 2.360 88 K HA -0.085 4.141 4.320 -0.156 0.000 0.201 88 K C 1.742 178.234 176.600 -0.180 0.000 1.046 88 K CA 1.271 57.462 56.287 -0.161 0.000 0.940 88 K CB -0.419 31.876 32.500 -0.342 0.000 0.748 88 K HN 0.503 nan 8.250 nan 0.000 0.465 89 Y N -0.113 120.216 120.300 0.049 0.000 2.500 89 Y HA 0.212 4.678 4.550 -0.138 0.000 0.270 89 Y C 0.224 175.967 175.900 -0.262 0.000 1.134 89 Y CA -0.706 57.307 58.100 -0.145 0.000 1.293 89 Y CB 0.326 38.603 38.460 -0.305 0.000 1.063 89 Y HN -0.123 nan 8.280 nan 0.000 0.534 90 F N 0.274 120.319 119.950 0.158 0.000 2.450 90 F HA 0.287 4.706 4.527 -0.181 0.000 0.332 90 F C 1.005 176.851 175.800 0.077 0.000 1.093 90 F CA -1.313 56.759 58.000 0.120 0.000 1.003 90 F CB 1.182 40.249 39.000 0.112 0.000 1.151 90 F HN -0.191 nan 8.300 nan 0.000 0.474 91 I N -1.598 119.115 120.570 0.237 0.000 3.854 91 I HA 0.285 4.361 4.170 -0.156 0.000 0.312 91 I C -0.169 176.027 176.117 0.132 0.000 1.273 91 I CA 0.414 61.799 61.300 0.141 0.000 1.298 91 I CB 0.181 38.231 38.000 0.084 0.000 1.071 91 I HN 0.351 nan 8.210 nan 0.000 0.428 92 Q N 1.799 121.702 119.800 0.172 0.000 2.435 92 Q HA 0.572 4.818 4.340 -0.156 0.000 0.282 92 Q C -1.311 174.758 176.000 0.116 0.000 1.020 92 Q CA -0.411 55.462 55.803 0.116 0.000 0.820 92 Q CB 3.060 31.843 28.738 0.074 0.000 1.436 92 Q HN 0.324 nan 8.270 nan 0.000 0.395 93 R N 1.067 121.601 120.500 0.057 0.000 2.514 93 R HA 0.422 4.668 4.340 -0.156 0.000 0.296 93 R C -0.806 175.504 176.300 0.016 0.000 1.012 93 R CA -0.696 55.403 56.100 -0.001 0.000 0.897 93 R CB 1.844 32.114 30.300 -0.049 0.000 1.184 93 R HN 0.290 nan 8.270 nan 0.000 0.440 94 E N 4.422 124.603 120.200 -0.033 0.000 2.121 94 E HA 0.319 4.575 4.350 -0.156 0.000 0.255 94 E C -0.518 175.901 176.600 -0.302 0.000 0.906 94 E CA -0.254 56.064 56.400 -0.138 0.000 0.745 94 E CB 1.407 31.038 29.700 -0.114 0.000 1.155 94 E HN 0.510 nan 8.360 nan 0.000 0.424 95 I N 4.786 125.182 120.570 -0.290 0.000 2.466 95 I HA 0.341 4.418 4.170 -0.156 0.000 0.279 95 I C -1.192 174.888 176.117 -0.061 0.000 1.033 95 I CA -0.968 60.240 61.300 -0.154 0.000 1.123 95 I CB 0.344 38.358 38.000 0.024 0.000 1.237 95 I HN 0.306 nan 8.210 nan 0.000 0.460 96 Y N 3.838 124.257 120.300 0.198 0.000 2.717 96 Y HA 0.504 4.962 4.550 -0.152 0.000 0.345 96 Y C -3.321 172.712 175.900 0.221 0.000 1.187 96 Y CA -3.007 55.173 58.100 0.134 0.000 1.128 96 Y CB 0.166 38.637 38.460 0.018 0.000 1.360 96 Y HN 0.162 nan 8.280 nan 0.000 0.467 97 P HA 0.466 nan 4.420 nan 0.000 0.269 97 P C 0.170 177.685 177.300 0.357 0.000 1.217 97 P CA 1.685 64.952 63.100 0.278 0.000 0.783 97 P CB 0.710 32.516 31.700 0.177 0.000 0.898 98 G N -0.130 108.841 108.800 0.285 0.000 2.362 98 G HA2 0.089 3.955 3.960 -0.156 0.000 0.656 98 G HA3 0.089 3.955 3.960 -0.156 0.000 0.656 98 G C -0.568 174.499 174.900 0.279 0.000 1.376 98 G CA -0.507 44.762 45.100 0.283 0.000 0.971 98 G HN 0.534 nan 8.290 nan 0.000 0.636 99 S N -0.597 115.221 115.700 0.197 0.000 2.549 99 S HA 0.227 4.603 4.470 -0.156 0.000 0.286 99 S C 1.546 176.275 174.600 0.214 0.000 1.314 99 S CA 0.646 58.929 58.200 0.138 0.000 1.062 99 S CB 0.511 63.765 63.200 0.091 0.000 0.865 99 S HN 0.608 nan 8.310 nan 0.000 0.498 100 K N 3.397 123.844 120.400 0.079 0.000 2.574 100 K HA -0.015 4.211 4.320 -0.156 0.000 0.193 100 K C 1.601 178.351 176.600 0.249 0.000 1.035 100 K CA 0.478 56.807 56.287 0.069 0.000 0.982 100 K CB -0.222 32.232 32.500 -0.077 0.000 0.795 100 K HN 0.501 nan 8.250 nan 0.000 0.491 101 V N 0.970 120.974 119.914 0.150 0.000 2.490 101 V HA -0.229 3.797 4.120 -0.156 0.000 0.250 101 V C 2.051 178.275 176.094 0.216 0.000 1.061 101 V CA 1.908 64.265 62.300 0.094 0.000 1.064 101 V CB -0.539 31.289 31.823 0.008 0.000 0.670 101 V HN 0.371 nan 8.190 nan 0.000 0.461 102 T N -0.815 113.904 114.554 0.276 0.000 2.737 102 T HA -0.189 4.067 4.350 -0.156 0.000 0.265 102 T C 1.802 176.679 174.700 0.296 0.000 1.038 102 T CA 1.936 64.187 62.100 0.251 0.000 1.144 102 T CB -0.338 68.661 68.868 0.218 0.000 0.866 102 T HN 0.592 nan 8.240 nan 0.000 0.434 103 H N 0.303 119.514 119.070 0.235 0.000 2.319 103 H HA -0.001 4.461 4.556 -0.156 0.000 0.299 103 H C 1.885 177.236 175.328 0.038 0.000 1.092 103 H CA 1.352 57.474 56.048 0.124 0.000 1.302 103 H CB -0.708 29.020 29.762 -0.057 0.000 1.373 103 H HN 0.320 nan 8.280 nan 0.000 0.497 104 F N 0.924 120.990 119.950 0.193 0.000 2.259 104 F HA -0.063 4.368 4.527 -0.159 0.000 0.298 104 F C 2.248 178.290 175.800 0.403 0.000 1.088 104 F CA 1.044 59.169 58.000 0.209 0.000 1.358 104 F CB -0.085 38.967 39.000 0.087 0.000 1.040 104 F HN 0.224 nan 8.300 nan 0.000 0.505 105 E N -0.205 120.286 120.200 0.485 0.000 2.106 105 E HA -0.182 4.075 4.350 -0.156 0.000 0.192 105 E C 2.247 179.060 176.600 0.354 0.000 0.984 105 E CA 0.928 57.624 56.400 0.494 0.000 0.806 105 E CB -0.151 29.736 29.700 0.311 0.000 0.750 105 E HN 0.414 nan 8.360 nan 0.000 0.458 106 R N 0.431 121.076 120.500 0.242 0.000 2.090 106 R HA -0.023 4.224 4.340 -0.156 0.000 0.228 106 R C 2.462 178.856 176.300 0.156 0.000 1.110 106 R CA 0.693 56.899 56.100 0.177 0.000 0.973 106 R CB -0.204 30.178 30.300 0.136 0.000 0.869 106 R HN 0.157 nan 8.270 nan 0.000 0.440 107 L N -0.405 120.884 121.223 0.111 0.000 2.083 107 L HA -0.205 4.041 4.340 -0.156 0.000 0.209 107 L C 2.564 179.466 176.870 0.053 0.000 1.083 107 L CA 1.383 56.240 54.840 0.028 0.000 0.752 107 L CB -0.486 41.500 42.059 -0.121 0.000 0.899 107 L HN 0.269 nan 8.230 nan 0.000 0.433 108 H N -0.898 118.167 119.070 -0.008 0.000 2.353 108 H HA -0.248 4.213 4.556 -0.157 0.000 0.300 108 H C 2.286 177.576 175.328 -0.064 0.000 1.090 108 H CA 2.233 58.181 56.048 -0.166 0.000 1.327 108 H CB -0.069 29.435 29.762 -0.430 0.000 1.383 108 H HN 0.324 nan 8.280 nan 0.000 0.508 109 H N 0.253 119.234 119.070 -0.148 0.000 2.357 109 H HA 0.006 4.468 4.556 -0.157 0.000 0.301 109 H C 1.992 177.236 175.328 -0.139 0.000 1.082 109 H CA 1.919 57.859 56.048 -0.180 0.000 1.342 109 H CB 0.166 29.899 29.762 -0.047 0.000 1.389 109 H HN 0.313 nan 8.280 nan 0.000 0.511 110 K N -1.028 119.325 120.400 -0.078 0.000 2.155 110 K HA -0.055 4.172 4.320 -0.156 0.000 0.203 110 K C 1.964 178.488 176.600 -0.126 0.000 1.052 110 K CA 1.568 57.794 56.287 -0.101 0.000 0.948 110 K CB 0.185 32.686 32.500 0.000 0.000 0.728 110 K HN 0.502 nan 8.250 nan 0.000 0.448 111 T N -3.720 110.763 114.554 -0.118 0.000 3.015 111 T HA 0.177 4.433 4.350 -0.156 0.000 0.250 111 T C 1.530 176.150 174.700 -0.133 0.000 1.057 111 T CA 0.533 62.575 62.100 -0.097 0.000 1.066 111 T CB 0.539 69.377 68.868 -0.051 0.000 0.959 111 T HN 0.295 nan 8.240 nan 0.000 0.488 112 G N 1.111 109.774 108.800 -0.229 0.000 2.189 112 G HA2 -0.244 3.622 3.960 -0.156 0.000 0.267 112 G HA3 -0.244 3.622 3.960 -0.156 0.000 0.267 112 G C 0.110 174.931 174.900 -0.133 0.000 0.975 112 G CA 0.156 45.105 45.100 -0.252 0.000 0.644 112 G HN 0.761 nan 8.290 nan 0.000 0.537 113 V N 2.175 122.053 119.914 -0.059 0.000 2.508 113 V HA 0.363 4.389 4.120 -0.156 0.000 0.281 113 V C -1.312 174.823 176.094 0.069 0.000 1.041 113 V CA -1.233 61.075 62.300 0.013 0.000 1.016 113 V CB 1.250 33.080 31.823 0.011 0.000 0.984 113 V HN 0.115 nan 8.190 nan 0.000 0.478 114 P HA 0.157 nan 4.420 nan 0.000 0.269 114 P C 0.499 177.739 177.300 -0.101 0.000 1.209 114 P CA -0.020 63.046 63.100 -0.056 0.000 0.776 114 P CB 0.373 32.092 31.700 0.032 0.000 0.876 115 F N 0.660 120.577 119.950 -0.054 0.000 2.161 115 F HA -0.243 4.189 4.527 -0.158 0.000 0.300 115 F C 2.486 178.314 175.800 0.046 0.000 1.089 115 F CA 1.891 59.885 58.000 -0.010 0.000 1.282 115 F CB -0.903 38.042 39.000 -0.092 0.000 1.010 115 F HN 0.305 nan 8.300 nan 0.000 0.485 116 S N -0.781 115.045 115.700 0.210 0.000 2.469 116 S HA -0.170 4.206 4.470 -0.156 0.000 0.238 116 S C 1.483 176.230 174.600 0.245 0.000 0.998 116 S CA 0.827 59.127 58.200 0.166 0.000 0.957 116 S CB -0.286 62.972 63.200 0.096 0.000 0.764 116 S HN 0.362 nan 8.310 nan 0.000 0.514 117 Q N 0.442 120.389 119.800 0.244 0.000 2.246 117 Q HA 0.420 4.666 4.340 -0.156 0.000 0.202 117 Q C -0.133 175.983 176.000 0.194 0.000 0.883 117 Q CA 0.177 56.176 55.803 0.327 0.000 0.952 117 Q CB 0.021 28.875 28.738 0.193 0.000 1.078 117 Q HN 0.666 nan 8.270 nan 0.000 0.493 118 M N 0.228 119.956 119.600 0.212 0.000 2.472 118 M HA 0.446 4.832 4.480 -0.156 0.000 0.331 118 M C -0.448 175.900 176.300 0.080 0.000 1.170 118 M CA -0.807 54.559 55.300 0.111 0.000 1.009 118 M CB 2.551 35.302 32.600 0.252 0.000 1.672 118 M HN -0.228 nan 8.290 nan 0.000 0.453 119 V N 3.354 123.227 119.914 -0.069 0.000 2.628 119 V HA 0.698 4.724 4.120 -0.156 0.000 0.306 119 V C -1.978 174.104 176.094 -0.019 0.000 1.045 119 V CA -0.464 61.767 62.300 -0.114 0.000 0.905 119 V CB 2.009 33.642 31.823 -0.317 0.000 0.997 119 V HN 0.692 nan 8.190 nan 0.000 0.436 120 F N 6.957 126.723 119.950 -0.307 0.000 2.547 120 F HA 0.753 5.186 4.527 -0.157 0.000 0.316 120 F C -1.635 173.932 175.800 -0.388 0.000 1.121 120 F CA -1.822 56.066 58.000 -0.187 0.000 0.911 120 F CB 1.762 40.744 39.000 -0.029 0.000 1.179 120 F HN 0.404 nan 8.300 nan 0.000 0.443 121 F N 4.963 124.626 119.950 -0.478 0.000 2.444 121 F HA 0.493 4.944 4.527 -0.126 0.000 0.342 121 F C -0.211 175.195 175.800 -0.656 0.000 1.121 121 F CA -0.512 57.195 58.000 -0.488 0.000 0.997 121 F CB 1.393 40.236 39.000 -0.261 0.000 1.130 121 F HN 0.411 nan 8.300 nan 0.000 0.454 122 D N 2.146 122.279 120.400 -0.445 0.000 2.717 122 D HA 0.074 4.620 4.640 -0.156 0.000 0.223 122 D C -0.493 175.750 176.300 -0.096 0.000 1.240 122 D CA -0.323 53.465 54.000 -0.354 0.000 0.801 122 D CB 2.117 42.494 40.800 -0.705 0.000 1.556 122 D HN 0.663 nan 8.370 nan 0.000 0.462 123 D N 0.838 121.259 120.400 0.035 0.000 2.350 123 D HA -0.030 4.516 4.640 -0.156 0.000 0.213 123 D C -0.234 176.181 176.300 0.192 0.000 1.031 123 D CA 0.204 54.301 54.000 0.161 0.000 0.861 123 D CB 0.771 41.656 40.800 0.141 0.000 0.926 123 D HN 0.145 nan 8.370 nan 0.000 0.520 124 E N 1.245 121.463 120.200 0.030 0.000 2.134 124 E HA 0.109 4.365 4.350 -0.156 0.000 0.278 124 E C 0.363 176.813 176.600 -0.251 0.000 0.959 124 E CA -0.432 55.959 56.400 -0.015 0.000 0.783 124 E CB 1.775 31.507 29.700 0.053 0.000 1.095 124 E HN -0.003 nan 8.360 nan 0.000 0.399 125 N N 2.644 121.148 118.700 -0.326 0.000 2.149 125 N HA -0.215 4.431 4.740 -0.156 0.000 0.188 125 N C 1.594 176.992 175.510 -0.187 0.000 1.019 125 N CA 1.276 54.086 53.050 -0.400 0.000 0.857 125 N CB 0.183 38.579 38.487 -0.152 0.000 0.997 125 N HN 0.171 nan 8.380 nan 0.000 0.426 126 R N 0.883 121.329 120.500 -0.090 0.000 2.105 126 R HA 0.041 4.287 4.340 -0.156 0.000 0.239 126 R C 1.359 177.636 176.300 -0.039 0.000 1.135 126 R CA 1.478 57.550 56.100 -0.047 0.000 0.967 126 R CB -0.714 29.578 30.300 -0.014 0.000 0.861 126 R HN 0.362 nan 8.270 nan 0.000 0.442 127 N N 0.167 118.852 118.700 -0.025 0.000 2.270 127 N HA -0.081 4.565 4.740 -0.156 0.000 0.181 127 N C 1.509 177.061 175.510 0.070 0.000 1.016 127 N CA 1.112 54.196 53.050 0.057 0.000 0.870 127 N CB -0.075 38.501 38.487 0.147 0.000 0.979 127 N HN 0.203 nan 8.380 nan 0.000 0.431 128 I N 1.336 121.864 120.570 -0.070 0.000 2.315 128 I HA -0.133 3.943 4.170 -0.156 0.000 0.248 128 I C 2.175 178.239 176.117 -0.089 0.000 1.117 128 I CA 0.690 61.925 61.300 -0.108 0.000 1.404 128 I CB -0.745 37.086 38.000 -0.281 0.000 1.071 128 I HN 0.051 nan 8.210 nan 0.000 0.419 129 I N 0.695 121.210 120.570 -0.093 0.000 2.133 129 I HA -0.286 3.791 4.170 -0.156 0.000 0.238 129 I C 2.238 178.303 176.117 -0.086 0.000 1.074 129 I CA 1.376 62.627 61.300 -0.081 0.000 1.342 129 I CB -0.436 37.525 38.000 -0.065 0.000 1.053 129 I HN 0.150 nan 8.210 nan 0.000 0.404 130 D N 0.653 121.008 120.400 -0.076 0.000 2.092 130 D HA -0.152 4.394 4.640 -0.156 0.000 0.193 130 D C 2.289 178.491 176.300 -0.164 0.000 0.994 130 D CA 1.301 55.247 54.000 -0.091 0.000 0.828 130 D CB -0.403 40.364 40.800 -0.055 0.000 0.963 130 D HN 0.138 nan 8.370 nan 0.000 0.450 131 V N 0.705 120.491 119.914 -0.213 0.000 2.548 131 V HA -0.063 3.963 4.120 -0.156 0.000 0.249 131 V C 2.470 178.346 176.094 -0.365 0.000 1.055 131 V CA 1.692 63.730 62.300 -0.437 0.000 1.065 131 V CB -0.802 30.570 31.823 -0.752 0.000 0.681 131 V HN 0.236 nan 8.190 nan 0.000 0.462 132 G N 0.165 108.839 108.800 -0.211 0.000 2.448 132 G HA2 -0.214 3.653 3.960 -0.156 0.000 0.219 132 G HA3 -0.214 3.653 3.960 -0.156 0.000 0.219 132 G C 1.662 176.464 174.900 -0.164 0.000 1.127 132 G CA 0.293 45.296 45.100 -0.161 0.000 0.766 132 G HN 0.443 nan 8.290 nan 0.000 0.552 133 R N -0.275 120.120 120.500 -0.176 0.000 2.237 133 R HA 0.114 4.360 4.340 -0.156 0.000 0.219 133 R C 1.969 178.140 176.300 -0.215 0.000 1.080 133 R CA 0.370 56.373 56.100 -0.161 0.000 0.995 133 R CB -0.242 29.973 30.300 -0.141 0.000 0.875 133 R HN 0.380 nan 8.270 nan 0.000 0.462 134 L N -0.914 120.116 121.223 -0.322 0.000 2.509 134 L HA 0.159 4.405 4.340 -0.156 0.000 0.222 134 L C 1.334 178.039 176.870 -0.275 0.000 1.123 134 L CA 0.564 55.110 54.840 -0.490 0.000 0.856 134 L CB 0.225 41.717 42.059 -0.946 0.000 0.985 134 L HN 0.424 nan 8.230 nan 0.000 0.456 135 G N -0.403 108.304 108.800 -0.155 0.000 2.195 135 G HA2 -0.232 3.634 3.960 -0.156 0.000 0.224 135 G HA3 -0.232 3.634 3.960 -0.156 0.000 0.224 135 G C 0.289 175.194 174.900 0.007 0.000 0.990 135 G CA -0.113 44.962 45.100 -0.042 0.000 0.639 135 G HN 0.034 nan 8.290 nan 0.000 0.514 136 V N 1.970 121.866 119.914 -0.032 0.000 2.655 136 V HA 0.363 4.389 4.120 -0.156 0.000 0.300 136 V C 1.180 177.280 176.094 0.010 0.000 1.044 136 V CA 0.922 63.230 62.300 0.014 0.000 1.095 136 V CB 1.310 33.034 31.823 -0.166 0.000 0.952 136 V HN 0.306 nan 8.190 nan 0.000 0.485 137 T N 4.960 119.571 114.554 0.095 0.000 2.727 137 T HA 0.192 4.448 4.350 -0.156 0.000 0.295 137 T C -0.083 174.613 174.700 -0.006 0.000 0.915 137 T CA -0.139 62.002 62.100 0.067 0.000 1.066 137 T CB -0.211 68.789 68.868 0.220 0.000 0.891 137 T HN 0.787 nan 8.240 nan 0.000 0.516 138 C N 5.766 125.033 119.300 -0.055 0.000 2.273 138 C HA 0.501 4.867 4.460 -0.156 0.000 0.328 138 C C 0.288 175.161 174.990 -0.195 0.000 1.275 138 C CA -1.231 57.722 59.018 -0.108 0.000 1.704 138 C CB -0.516 27.191 27.740 -0.056 0.000 2.326 138 C HN 0.653 nan 8.230 nan 0.000 0.517 139 I N 3.187 123.543 120.570 -0.358 0.000 2.306 139 I HA 0.203 4.279 4.170 -0.156 0.000 0.288 139 I C 0.519 176.547 176.117 -0.147 0.000 1.036 139 I CA 0.104 61.223 61.300 -0.302 0.000 1.221 139 I CB -0.094 37.546 38.000 -0.600 0.000 1.385 139 I HN 0.769 nan 8.210 nan 0.000 0.472 140 H N 7.349 126.326 119.070 -0.156 0.000 2.864 140 H HA 0.424 4.885 4.556 -0.159 0.000 0.281 140 H C -0.029 175.259 175.328 -0.065 0.000 1.093 140 H CA -0.550 55.428 56.048 -0.117 0.000 1.453 140 H CB 0.835 30.545 29.762 -0.087 0.000 1.462 140 H HN 0.638 nan 8.280 nan 0.000 0.480 141 I N 2.404 123.058 120.570 0.141 0.000 2.924 141 I HA 0.592 4.668 4.170 -0.156 0.000 0.316 141 I C -0.720 175.365 176.117 -0.054 0.000 1.014 141 I CA -1.134 60.181 61.300 0.025 0.000 1.106 141 I CB 1.870 39.899 38.000 0.048 0.000 1.311 141 I HN 0.532 nan 8.210 nan 0.000 0.502 142 R N 1.247 121.693 120.500 -0.091 0.000 2.740 142 R HA 0.341 4.587 4.340 -0.156 0.000 0.273 142 R C -1.104 175.129 176.300 -0.111 0.000 0.998 142 R CA -0.802 55.238 56.100 -0.101 0.000 0.900 142 R CB 1.353 31.580 30.300 -0.123 0.000 1.223 142 R HN 0.776 nan 8.270 nan 0.000 0.466 143 D N 0.423 120.774 120.400 -0.082 0.000 2.983 143 D HA -0.182 4.364 4.640 -0.156 0.000 0.225 143 D C 0.534 176.614 176.300 -0.366 0.000 1.174 143 D CA 2.092 56.040 54.000 -0.088 0.000 0.831 143 D CB -0.879 39.882 40.800 -0.066 0.000 1.104 143 D HN 1.053 nan 8.370 nan 0.000 0.421 144 G N -0.798 107.677 108.800 -0.542 0.000 2.855 144 G HA2 -0.237 3.629 3.960 -0.156 0.000 0.352 144 G HA3 -0.237 3.629 3.960 -0.156 0.000 0.352 144 G C 0.027 174.474 174.900 -0.754 0.000 1.415 144 G CA -0.056 44.312 45.100 -1.220 0.000 0.871 144 G HN 0.143 nan 8.290 nan 0.000 0.543 145 M N 0.879 120.070 119.600 -0.682 0.000 2.242 145 M HA 0.597 4.983 4.480 -0.156 0.000 0.344 145 M C 0.909 177.015 176.300 -0.323 0.000 1.140 145 M CA 0.150 55.215 55.300 -0.390 0.000 1.160 145 M CB 0.731 33.117 32.600 -0.358 0.000 1.491 145 M HN 1.632 nan 8.290 nan 0.000 0.459 146 S N 1.801 117.358 115.700 -0.238 0.000 2.615 146 S HA 0.528 4.904 4.470 -0.156 0.000 0.269 146 S C 0.537 175.050 174.600 -0.145 0.000 1.161 146 S CA -0.973 57.127 58.200 -0.166 0.000 0.817 146 S CB 1.002 64.126 63.200 -0.127 0.000 1.131 146 S HN 0.635 nan 8.310 nan 0.000 0.467 147 L N 1.007 122.163 121.223 -0.112 0.000 2.079 147 L HA -0.139 4.107 4.340 -0.156 0.000 0.210 147 L C 3.024 179.857 176.870 -0.061 0.000 1.081 147 L CA 1.976 56.761 54.840 -0.091 0.000 0.752 147 L CB -0.466 41.550 42.059 -0.071 0.000 0.896 147 L HN 0.913 nan 8.230 nan 0.000 0.433 148 Q N -0.388 119.381 119.800 -0.051 0.000 2.084 148 Q HA -0.205 4.041 4.340 -0.156 0.000 0.202 148 Q C 2.021 178.013 176.000 -0.013 0.000 0.978 148 Q CA 2.244 58.030 55.803 -0.028 0.000 0.844 148 Q CB 0.004 28.725 28.738 -0.028 0.000 0.898 148 Q HN 0.415 nan 8.270 nan 0.000 0.426 149 T N 1.657 116.192 114.554 -0.032 0.000 2.788 149 T HA -0.154 4.103 4.350 -0.156 0.000 0.268 149 T C 1.700 176.443 174.700 0.072 0.000 1.044 149 T CA 1.169 63.275 62.100 0.010 0.000 1.139 149 T CB -0.251 68.593 68.868 -0.039 0.000 0.867 149 T HN 0.267 nan 8.240 nan 0.000 0.454 150 L N 1.254 122.457 121.223 -0.033 0.000 2.017 150 L HA -0.073 4.173 4.340 -0.156 0.000 0.208 150 L C 2.445 179.380 176.870 0.108 0.000 1.073 150 L CA 1.914 56.745 54.840 -0.015 0.000 0.745 150 L CB -1.336 40.662 42.059 -0.102 0.000 0.894 150 L HN 0.143 nan 8.230 nan 0.000 0.432 151 T N -0.423 114.162 114.554 0.052 0.000 2.652 151 T HA -0.250 4.007 4.350 -0.156 0.000 0.267 151 T C 1.817 176.566 174.700 0.081 0.000 1.039 151 T CA 1.999 64.133 62.100 0.057 0.000 1.153 151 T CB -0.320 68.564 68.868 0.026 0.000 0.863 151 T HN 0.501 nan 8.240 nan 0.000 0.428 152 Q N 0.316 120.162 119.800 0.078 0.000 2.096 152 Q HA -0.052 4.194 4.340 -0.156 0.000 0.204 152 Q C 2.764 178.826 176.000 0.103 0.000 0.982 152 Q CA 1.387 57.234 55.803 0.073 0.000 0.850 152 Q CB -0.525 28.246 28.738 0.056 0.000 0.901 152 Q HN 0.616 nan 8.270 nan 0.000 0.422 153 G N 1.048 109.959 108.800 0.186 0.000 2.421 153 G HA2 -0.216 3.650 3.960 -0.156 0.000 0.216 153 G HA3 -0.216 3.650 3.960 -0.156 0.000 0.216 153 G C 1.403 176.386 174.900 0.139 0.000 1.171 153 G CA 0.531 45.737 45.100 0.177 0.000 0.775 153 G HN 0.175 nan 8.290 nan 0.000 0.543 154 L N 0.159 121.495 121.223 0.188 0.000 2.141 154 L HA -0.013 4.233 4.340 -0.156 0.000 0.209 154 L C 2.726 179.697 176.870 0.168 0.000 1.094 154 L CA 1.342 56.281 54.840 0.165 0.000 0.763 154 L CB -0.355 41.781 42.059 0.127 0.000 0.908 154 L HN 0.382 nan 8.230 nan 0.000 0.437 155 E N 0.031 120.301 120.200 0.116 0.000 2.077 155 E HA -0.211 4.045 4.350 -0.156 0.000 0.193 155 E C 1.974 178.617 176.600 0.070 0.000 0.989 155 E CA 1.805 58.254 56.400 0.082 0.000 0.800 155 E CB 0.089 29.822 29.700 0.054 0.000 0.746 155 E HN 0.329 nan 8.360 nan 0.000 0.452 156 T N 0.449 115.043 114.554 0.067 0.000 2.788 156 T HA -0.164 4.092 4.350 -0.156 0.000 0.268 156 T C 1.325 176.050 174.700 0.041 0.000 1.044 156 T CA 1.317 63.437 62.100 0.034 0.000 1.139 156 T CB -0.400 68.476 68.868 0.012 0.000 0.867 156 T HN 0.271 nan 8.240 nan 0.000 0.454 157 F N 1.947 121.873 119.950 -0.040 0.000 2.146 157 F HA 0.086 4.522 4.527 -0.153 0.000 0.298 157 F C 2.394 178.184 175.800 -0.016 0.000 1.096 157 F CA 0.947 58.925 58.000 -0.036 0.000 1.275 157 F CB -0.536 38.444 39.000 -0.033 0.000 1.008 157 F HN 0.127 nan 8.300 nan 0.000 0.480 158 A N 0.299 123.168 122.820 0.082 0.000 1.933 158 A HA -0.190 4.036 4.320 -0.156 0.000 0.218 158 A C 2.189 179.715 177.584 -0.096 0.000 1.175 158 A CA 1.846 53.882 52.037 -0.003 0.000 0.628 158 A CB -0.633 18.420 19.000 0.087 0.000 0.814 158 A HN 0.469 nan 8.150 nan 0.000 0.444 159 K N -0.280 120.078 120.400 -0.069 0.000 2.155 159 K HA 0.066 4.292 4.320 -0.156 0.000 0.203 159 K C 2.229 178.760 176.600 -0.116 0.000 1.052 159 K CA 0.953 57.197 56.287 -0.071 0.000 0.948 159 K CB -0.255 32.220 32.500 -0.040 0.000 0.728 159 K HN 0.427 nan 8.250 nan 0.000 0.448 160 A N 1.088 123.804 122.820 -0.173 0.000 1.898 160 A HA -0.140 4.086 4.320 -0.156 0.000 0.216 160 A C 1.872 179.312 177.584 -0.240 0.000 1.181 160 A CA 1.131 53.049 52.037 -0.198 0.000 0.620 160 A CB -0.185 18.676 19.000 -0.231 0.000 0.819 160 A HN 0.153 nan 8.150 nan 0.000 0.442 161 Q N -0.882 118.706 119.800 -0.354 0.000 2.466 161 Q HA 0.180 4.426 4.340 -0.156 0.000 0.210 161 Q C 1.212 177.115 176.000 -0.161 0.000 0.961 161 Q CA 0.810 56.431 55.803 -0.304 0.000 0.953 161 Q CB 0.075 28.553 28.738 -0.433 0.000 1.011 161 Q HN 0.647 nan 8.270 nan 0.000 0.516 162 A N -1.137 121.606 122.820 -0.128 0.000 2.545 162 A HA 0.469 4.695 4.320 -0.156 0.000 0.263 162 A C 0.946 178.492 177.584 -0.063 0.000 1.202 162 A CA 0.345 52.336 52.037 -0.077 0.000 0.959 162 A CB 0.467 19.431 19.000 -0.059 0.000 1.124 162 A HN 0.212 nan 8.150 nan 0.000 0.543 163 G N -0.402 108.353 108.800 -0.074 0.000 2.370 163 G HA2 -0.051 3.815 3.960 -0.156 0.000 0.268 163 G HA3 -0.051 3.815 3.960 -0.156 0.000 0.268 163 G C -0.550 174.320 174.900 -0.050 0.000 1.122 163 G CA 0.455 45.521 45.100 -0.057 0.000 0.963 163 G HN 0.531 nan 8.290 nan 0.000 0.500 164 L N 0.000 121.188 121.223 -0.058 0.000 2.949 164 L HA 0.000 4.246 4.340 -0.156 0.000 0.249 164 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 164 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502