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 1rym_1_A DATA FIRST_RESID 1 DATA SEQUENCE YTPWLIAGLG NPGNKYYGTR HNVGFEMVDR IAAEEGITMN TEQSKSLLGI DATA SEQUENCE GSIGEVPVLV VKPQSYMNYS GEAIGPLAAY YQVPLRHILL IYDDTSLPNG DATA SEQUENCE VLRLQKKGXX XXXXGLQNVI EHLDGRREFP RLSIGIGSPP GKMDPRAFLL DATA SEQUENCE QKFSSEERVQ IDTALEQGVD AVRTLVLKGF SGSTERFNLV Q 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.970 175.900 0.117 0.000 1.272 1 Y CA 0.000 58.161 58.100 0.102 0.000 1.940 1 Y CB 0.000 38.501 38.460 0.069 0.000 1.050 2 T N 5.356 120.000 114.554 0.150 0.000 2.834 2 T HA 0.445 4.795 4.350 -0.000 0.000 0.298 2 T C -2.437 172.405 174.700 0.236 0.000 0.966 2 T CA -0.608 61.575 62.100 0.138 0.000 1.141 2 T CB 1.353 70.292 68.868 0.117 0.000 0.905 2 T HN 0.439 nan 8.240 nan 0.000 0.535 3 P HA 0.263 nan 4.420 nan 0.000 0.272 3 P C -0.958 176.467 177.300 0.209 0.000 1.230 3 P CA -0.570 62.646 63.100 0.193 0.000 0.788 3 P CB 0.664 32.425 31.700 0.101 0.000 0.949 4 W N 0.550 121.882 121.300 0.053 0.000 2.706 4 W HA 0.600 5.260 4.660 -0.000 0.000 0.346 4 W C -0.493 176.027 176.519 0.002 0.000 1.071 4 W CA -0.520 56.839 57.345 0.023 0.000 1.206 4 W CB 1.439 30.840 29.460 -0.097 0.000 1.413 4 W HN 0.151 nan 8.180 nan 0.000 0.542 5 L N 4.343 125.710 121.223 0.240 0.000 2.305 5 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 5 L C -1.101 175.857 176.870 0.148 0.000 1.013 5 L CA -0.543 54.377 54.840 0.133 0.000 0.819 5 L CB 0.564 42.671 42.059 0.080 0.000 1.227 5 L HN 0.348 nan 8.230 nan 0.000 0.417 6 I N 5.308 125.925 120.570 0.078 0.000 2.362 6 I HA 0.551 4.721 4.170 -0.000 0.000 0.289 6 I C -0.077 176.032 176.117 -0.014 0.000 0.994 6 I CA -0.323 61.000 61.300 0.038 0.000 1.158 6 I CB 1.819 39.810 38.000 -0.014 0.000 1.315 6 I HN 0.680 nan 8.210 nan 0.000 0.451 7 A N 4.689 127.495 122.820 -0.023 0.000 2.342 7 A HA 0.859 5.179 4.320 -0.000 0.000 0.323 7 A C -0.134 177.416 177.584 -0.057 0.000 1.125 7 A CA -0.565 51.440 52.037 -0.053 0.000 0.785 7 A CB 1.406 20.368 19.000 -0.063 0.000 1.221 7 A HN 0.780 nan 8.150 nan 0.000 0.463 8 G N 1.318 110.090 108.800 -0.046 0.000 2.416 8 G HA2 0.558 4.518 3.960 -0.000 0.000 0.324 8 G HA3 0.558 4.518 3.960 -0.000 0.000 0.324 8 G C -0.488 174.464 174.900 0.087 0.000 1.194 8 G CA -0.602 44.510 45.100 0.020 0.000 0.922 8 G HN 0.710 nan 8.290 nan 0.000 0.467 9 L N 1.647 122.815 121.223 -0.093 0.000 2.395 9 L HA 0.785 5.125 4.340 -0.000 0.000 0.269 9 L C 1.024 177.532 176.870 -0.603 0.000 1.133 9 L CA 0.024 54.583 54.840 -0.468 0.000 0.812 9 L CB 1.187 42.645 42.059 -1.002 0.000 1.125 9 L HN 0.830 nan 8.230 nan 0.000 0.452 10 G N 1.571 109.738 108.800 -1.054 0.000 2.399 10 G HA2 0.079 4.039 3.960 -0.000 0.000 0.256 10 G HA3 0.079 4.039 3.960 -0.000 0.000 0.256 10 G C -2.077 172.129 174.900 -1.158 0.000 1.236 10 G CA -0.497 43.831 45.100 -1.287 0.000 0.914 10 G HN 0.530 nan 8.290 nan 0.000 0.482 11 N N 0.444 118.386 118.700 -1.265 0.000 2.455 11 N HA 0.449 5.189 4.740 -0.000 0.000 0.285 11 N C -2.285 173.073 175.510 -0.253 0.000 1.080 11 N CA -1.508 51.135 53.050 -0.678 0.000 0.932 11 N CB 3.049 40.918 38.487 -1.029 0.000 1.610 11 N HN 0.144 nan 8.380 nan 0.000 0.493 12 P HA 0.108 nan 4.420 nan 0.000 0.237 12 P C 0.712 178.178 177.300 0.277 0.000 1.178 12 P CA 0.207 63.508 63.100 0.336 0.000 0.766 12 P CB -0.069 31.798 31.700 0.279 0.000 0.876 13 G N -0.112 108.882 108.800 0.323 0.000 2.414 13 G HA2 0.081 4.041 3.960 -0.000 0.000 0.236 13 G HA3 0.081 4.041 3.960 -0.000 0.000 0.236 13 G C 1.392 176.497 174.900 0.341 0.000 1.293 13 G CA 0.367 45.706 45.100 0.398 0.000 0.869 13 G HN 0.279 nan 8.290 nan 0.000 0.556 14 N N 1.141 119.945 118.700 0.173 0.000 2.205 14 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 14 N C 2.048 177.598 175.510 0.067 0.000 1.015 14 N CA 1.938 55.059 53.050 0.118 0.000 0.862 14 N CB -0.461 nan 38.487 nan 0.000 0.986 14 N HN 0.822 nan 8.380 nan 0.000 0.429 15 K N -1.443 118.904 120.400 -0.089 0.000 2.432 15 K HA -0.044 4.275 4.320 -0.000 0.000 0.196 15 K C 0.643 177.050 176.600 -0.321 0.000 1.038 15 K CA 0.869 57.005 56.287 -0.252 0.000 0.986 15 K CB -0.242 32.012 32.500 -0.410 0.000 0.782 15 K HN 0.547 nan 8.250 nan 0.000 0.485 16 Y N 0.521 120.848 120.300 0.046 0.000 2.519 16 Y HA 0.032 4.582 4.550 -0.000 0.000 0.287 16 Y C 0.714 176.616 175.900 0.003 0.000 1.128 16 Y CA -0.690 57.411 58.100 0.001 0.000 1.282 16 Y CB -0.478 37.963 38.460 -0.031 0.000 1.027 16 Y HN 0.062 nan 8.280 nan 0.000 0.551 17 Y N 1.241 121.617 120.300 0.127 0.000 2.717 17 Y HA 0.267 4.817 4.550 0.000 0.000 0.330 17 Y C 1.398 177.341 175.900 0.071 0.000 1.217 17 Y CA 0.619 58.786 58.100 0.111 0.000 1.506 17 Y CB 0.318 38.835 38.460 0.096 0.000 1.268 17 Y HN 0.385 nan 8.280 nan 0.000 0.561 18 G N 3.273 111.548 108.800 -0.876 0.000 2.168 18 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.263 18 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.263 18 G C 0.205 174.943 174.900 -0.271 0.000 0.977 18 G CA 0.515 45.270 45.100 -0.576 0.000 0.659 18 G HN 1.127 nan 8.290 nan 0.000 0.533 19 T N -2.777 111.631 114.554 -0.242 0.000 2.874 19 T HA 0.634 4.984 4.350 -0.000 0.000 0.281 19 T C 1.534 175.979 174.700 -0.426 0.000 0.994 19 T CA 0.136 62.034 62.100 -0.336 0.000 1.015 19 T CB 1.391 70.159 68.868 -0.166 0.000 1.028 19 T HN 0.274 nan 8.240 nan 0.000 0.523 20 R N -0.233 119.855 120.500 -0.687 0.000 2.083 20 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 20 R C 2.012 178.281 176.300 -0.051 0.000 1.137 20 R CA 1.705 57.451 56.100 -0.590 0.000 0.951 20 R CB -0.756 29.135 30.300 -0.681 0.000 0.851 20 R HN 0.741 nan 8.270 nan 0.000 0.434 21 H N 0.102 119.068 119.070 -0.174 0.000 2.553 21 H HA 0.070 4.625 4.556 -0.000 0.000 0.269 21 H C 0.597 175.940 175.328 0.026 0.000 1.011 21 H CA 0.497 56.518 56.048 -0.044 0.000 1.150 21 H CB -0.169 29.540 29.762 -0.089 0.000 1.339 21 H HN 0.058 nan 8.280 nan 0.000 0.604 22 N N -1.044 117.669 118.700 0.021 0.000 2.184 22 N HA -0.020 4.720 4.740 -0.000 0.000 0.206 22 N C 1.492 177.006 175.510 0.005 0.000 1.151 22 N CA 0.194 53.182 53.050 -0.103 0.000 0.878 22 N CB 0.192 38.618 38.487 -0.102 0.000 1.014 22 N HN 0.170 nan 8.380 nan 0.000 0.512 23 V N -0.259 119.719 119.914 0.107 0.000 2.688 23 V HA -0.095 4.025 4.120 -0.000 0.000 0.256 23 V C 1.901 178.055 176.094 0.100 0.000 1.084 23 V CA 2.155 64.537 62.300 0.137 0.000 1.103 23 V CB -0.727 31.226 31.823 0.217 0.000 0.688 23 V HN 0.407 nan 8.190 nan 0.000 0.480 24 G N -1.447 107.412 108.800 0.099 0.000 2.443 24 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 24 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 24 G C 1.504 176.524 174.900 0.200 0.000 1.131 24 G CA 0.799 45.956 45.100 0.096 0.000 0.775 24 G HN 0.557 nan 8.290 nan 0.000 0.547 25 F N 0.702 120.626 119.950 -0.044 0.000 2.146 25 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 25 F C 2.858 178.655 175.800 -0.004 0.000 1.096 25 F CA 0.864 58.846 58.000 -0.029 0.000 1.275 25 F CB 0.128 39.126 39.000 -0.004 0.000 1.008 25 F HN 0.175 nan 8.300 nan 0.000 0.480 26 E N -0.061 120.258 120.200 0.199 0.000 2.085 26 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 26 E C 1.983 178.614 176.600 0.051 0.000 0.994 26 E CA 1.570 58.036 56.400 0.110 0.000 0.801 26 E CB -0.250 29.483 29.700 0.056 0.000 0.743 26 E HN 0.326 nan 8.360 nan 0.000 0.453 27 M N 0.993 120.612 119.600 0.032 0.000 2.086 27 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 27 M C 2.327 178.606 176.300 -0.035 0.000 1.067 27 M CA 1.402 56.690 55.300 -0.020 0.000 1.116 27 M CB -0.214 32.360 32.600 -0.043 0.000 1.348 27 M HN 0.085 nan 8.290 nan 0.000 0.407 28 V N -2.703 117.192 119.914 -0.032 0.000 2.548 28 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 28 V C 1.692 177.743 176.094 -0.071 0.000 1.055 28 V CA 2.015 64.273 62.300 -0.069 0.000 1.065 28 V CB -1.340 30.422 31.823 -0.100 0.000 0.681 28 V HN 0.312 nan 8.190 nan 0.000 0.462 29 D N 0.765 121.137 120.400 -0.046 0.000 2.144 29 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 29 D C 2.463 178.749 176.300 -0.024 0.000 0.984 29 D CA 1.419 55.400 54.000 -0.032 0.000 0.834 29 D CB -0.254 40.560 40.800 0.024 0.000 0.955 29 D HN 0.466 nan 8.370 nan 0.000 0.465 30 R N 0.069 120.558 120.500 -0.019 0.000 2.073 30 R HA 0.017 4.356 4.340 -0.000 0.000 0.229 30 R C 2.553 178.827 176.300 -0.043 0.000 1.120 30 R CA 0.474 56.560 56.100 -0.025 0.000 0.967 30 R CB -0.342 29.942 30.300 -0.026 0.000 0.862 30 R HN 0.266 nan 8.270 nan 0.000 0.436 31 I N 0.893 121.428 120.570 -0.058 0.000 2.163 31 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 31 I C 2.657 178.735 176.117 -0.065 0.000 1.085 31 I CA 1.448 62.705 61.300 -0.072 0.000 1.347 31 I CB -0.400 37.546 38.000 -0.090 0.000 1.044 31 I HN 0.159 nan 8.210 nan 0.000 0.408 32 A N 0.563 123.346 122.820 -0.063 0.000 1.902 32 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 32 A C 2.538 180.094 177.584 -0.047 0.000 1.181 32 A CA 1.806 53.807 52.037 -0.059 0.000 0.623 32 A CB -0.905 18.056 19.000 -0.066 0.000 0.818 32 A HN 0.436 nan 8.150 nan 0.000 0.443 33 A N -0.093 122.704 122.820 -0.039 0.000 1.908 33 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 33 A C 1.901 179.467 177.584 -0.030 0.000 1.181 33 A CA 1.803 53.822 52.037 -0.029 0.000 0.627 33 A CB -0.537 18.451 19.000 -0.019 0.000 0.818 33 A HN 0.645 nan 8.150 nan 0.000 0.445 34 E N -0.734 119.445 120.200 -0.035 0.000 2.285 34 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 34 E C 1.070 177.647 176.600 -0.038 0.000 0.997 34 E CA 0.682 57.061 56.400 -0.035 0.000 0.845 34 E CB 0.094 29.772 29.700 -0.037 0.000 0.782 34 E HN 0.480 nan 8.360 nan 0.000 0.491 35 E N -0.358 119.816 120.200 -0.044 0.000 2.481 35 E HA 0.088 4.438 4.350 -0.000 0.000 0.198 35 E C 0.673 177.249 176.600 -0.039 0.000 1.027 35 E CA 0.257 56.630 56.400 -0.046 0.000 0.900 35 E CB 0.989 30.654 29.700 -0.058 0.000 0.993 35 E HN 0.282 nan 8.360 nan 0.000 0.482 36 G N 2.076 110.855 108.800 -0.036 0.000 2.272 36 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.280 36 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.280 36 G C 0.117 174.997 174.900 -0.034 0.000 1.067 36 G CA 0.187 45.268 45.100 -0.031 0.000 0.902 36 G HN 0.245 nan 8.290 nan 0.000 0.500 37 I N 0.825 121.371 120.570 -0.040 0.000 2.378 37 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 37 I C 0.497 176.588 176.117 -0.043 0.000 0.992 37 I CA -0.654 60.620 61.300 -0.043 0.000 1.154 37 I CB 1.866 39.835 38.000 -0.052 0.000 1.315 37 I HN 0.035 nan 8.210 nan 0.000 0.448 38 T N 7.564 122.094 114.554 -0.039 0.000 2.780 38 T HA 0.396 4.746 4.350 -0.000 0.000 0.294 38 T C 0.139 174.812 174.700 -0.044 0.000 0.949 38 T CA -0.218 61.860 62.100 -0.038 0.000 1.074 38 T CB 0.561 69.411 68.868 -0.030 0.000 0.910 38 T HN 0.421 nan 8.240 nan 0.000 0.501 39 M N 4.699 124.269 119.600 -0.050 0.000 2.480 39 M HA 0.242 4.722 4.480 -0.000 0.000 0.320 39 M C 0.329 176.598 176.300 -0.052 0.000 1.141 39 M CA -0.599 54.666 55.300 -0.059 0.000 1.102 39 M CB 0.112 32.663 32.600 -0.081 0.000 1.249 39 M HN 0.545 nan 8.290 nan 0.000 0.446 40 N N -0.606 118.070 118.700 -0.041 0.000 2.291 40 N HA 0.104 4.844 4.740 -0.000 0.000 0.244 40 N C -0.740 174.753 175.510 -0.030 0.000 1.216 40 N CA -0.365 52.664 53.050 -0.034 0.000 0.879 40 N CB 0.511 38.982 38.487 -0.027 0.000 1.167 40 N HN 0.081 nan 8.380 nan 0.000 0.515 41 T N 0.593 115.127 114.554 -0.034 0.000 2.797 41 T HA 0.362 4.712 4.350 -0.000 0.000 0.279 41 T C -0.580 174.101 174.700 -0.031 0.000 0.991 41 T CA -0.467 61.616 62.100 -0.028 0.000 0.979 41 T CB 1.803 70.656 68.868 -0.025 0.000 0.943 41 T HN 0.112 nan 8.240 nan 0.000 0.444 42 E N 1.989 122.175 120.200 -0.023 0.000 2.183 42 E HA 0.354 4.704 4.350 -0.000 0.000 0.271 42 E C -0.524 176.066 176.600 -0.016 0.000 0.919 42 E CA -0.696 55.693 56.400 -0.019 0.000 0.781 42 E CB 1.848 31.541 29.700 -0.011 0.000 1.140 42 E HN 0.447 nan 8.360 nan 0.000 0.402 43 Q N 3.070 122.862 119.800 -0.013 0.000 2.454 43 Q HA 0.269 4.609 4.340 -0.000 0.000 0.255 43 Q C -0.690 175.311 176.000 0.002 0.000 1.034 43 Q CA -0.070 55.728 55.803 -0.008 0.000 0.736 43 Q CB 0.626 29.358 28.738 -0.010 0.000 1.210 43 Q HN 0.751 nan 8.270 nan 0.000 0.500 44 S N 1.579 117.282 115.700 0.005 0.000 4.118 44 S HA -0.229 4.241 4.470 -0.000 0.000 0.624 44 S C 0.652 175.264 174.600 0.019 0.000 1.929 44 S CA 1.195 59.404 58.200 0.014 0.000 4.219 44 S CB -0.828 62.384 63.200 0.019 0.000 0.206 44 S HN 0.565 nan 8.310 nan 0.000 0.525 45 K N 1.281 121.699 120.400 0.031 0.000 2.358 45 K HA 0.425 4.745 4.320 -0.000 0.000 0.197 45 K C 0.355 176.981 176.600 0.043 0.000 1.025 45 K CA 0.611 56.924 56.287 0.043 0.000 1.104 45 K CB 0.941 33.478 32.500 0.062 0.000 0.855 45 K HN 0.553 nan 8.250 nan 0.000 0.531 46 S N 1.142 116.858 115.700 0.027 0.000 2.564 46 S HA 0.325 4.795 4.470 -0.000 0.000 0.278 46 S C -0.107 174.470 174.600 -0.038 0.000 1.333 46 S CA -0.397 57.805 58.200 0.002 0.000 1.048 46 S CB 0.522 63.725 63.200 0.006 0.000 0.900 46 S HN 0.289 nan 8.310 nan 0.000 0.505 47 L N 3.488 124.653 121.223 -0.097 0.000 2.334 47 L HA 0.675 5.015 4.340 -0.000 0.000 0.276 47 L C -1.219 175.584 176.870 -0.111 0.000 1.014 47 L CA -0.718 54.058 54.840 -0.107 0.000 0.815 47 L CB 1.144 43.113 42.059 -0.150 0.000 1.268 47 L HN 0.631 nan 8.230 nan 0.000 0.428 48 L N 2.596 123.771 121.223 -0.079 0.000 2.403 48 L HA 0.973 5.313 4.340 -0.000 0.000 0.253 48 L C -0.346 176.485 176.870 -0.064 0.000 1.045 48 L CA -0.685 54.113 54.840 -0.071 0.000 0.845 48 L CB 2.059 44.094 42.059 -0.041 0.000 1.447 48 L HN 0.607 nan 8.230 nan 0.000 0.411 49 G N 0.161 108.922 108.800 -0.065 0.000 2.616 49 G HA2 0.681 4.641 3.960 -0.000 0.000 0.294 49 G HA3 0.681 4.641 3.960 -0.000 0.000 0.294 49 G C -1.984 172.870 174.900 -0.076 0.000 1.489 49 G CA -0.490 44.572 45.100 -0.063 0.000 0.836 49 G HN 0.449 nan 8.290 nan 0.000 0.527 50 I N 0.662 121.187 120.570 -0.076 0.000 2.569 50 I HA 0.806 4.976 4.170 -0.000 0.000 0.296 50 I C 0.744 176.819 176.117 -0.070 0.000 1.028 50 I CA -0.338 60.902 61.300 -0.100 0.000 1.082 50 I CB 2.308 40.230 38.000 -0.130 0.000 1.264 50 I HN 0.915 nan 8.210 nan 0.000 0.429 51 G N 3.184 111.944 108.800 -0.067 0.000 2.696 51 G HA2 0.630 4.590 3.960 -0.000 0.000 0.151 51 G HA3 0.630 4.590 3.960 -0.000 0.000 0.151 51 G C -1.364 173.513 174.900 -0.038 0.000 1.197 51 G CA 0.183 45.255 45.100 -0.046 0.000 1.053 51 G HN 0.717 nan 8.290 nan 0.000 0.546 52 S N -1.459 114.221 115.700 -0.033 0.000 2.611 52 S HA 0.699 5.169 4.470 -0.000 0.000 0.268 52 S C -1.595 172.983 174.600 -0.036 0.000 1.156 52 S CA -0.748 57.437 58.200 -0.025 0.000 0.817 52 S CB 1.527 64.720 63.200 -0.012 0.000 1.122 52 S HN 0.823 nan 8.310 nan 0.000 0.466 53 I N 2.327 122.872 120.570 -0.041 0.000 2.411 53 I HA 0.591 4.761 4.170 -0.000 0.000 0.284 53 I C 1.103 177.193 176.117 -0.044 0.000 1.012 53 I CA 0.208 61.471 61.300 -0.061 0.000 1.119 53 I CB 0.706 38.642 38.000 -0.105 0.000 1.261 53 I HN 1.306 nan 8.210 nan 0.000 0.448 54 G N 5.870 114.649 108.800 -0.035 0.000 2.583 54 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.292 54 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.292 54 G C 0.641 175.537 174.900 -0.008 0.000 1.203 54 G CA 0.012 45.099 45.100 -0.021 0.000 0.987 54 G HN 0.581 nan 8.290 nan 0.000 0.554 55 E N 0.152 120.354 120.200 0.003 0.000 2.489 55 E HA 0.209 4.559 4.350 -0.000 0.000 0.193 55 E C 1.092 177.709 176.600 0.028 0.000 1.057 55 E CA 0.345 56.754 56.400 0.014 0.000 0.866 55 E CB 0.240 29.952 29.700 0.021 0.000 0.916 55 E HN 0.376 nan 8.360 nan 0.000 0.500 56 V N 4.340 124.272 119.914 0.031 0.000 2.488 56 V HA 0.130 4.250 4.120 -0.000 0.000 0.277 56 V C -2.194 173.931 176.094 0.052 0.000 1.046 56 V CA -1.557 60.783 62.300 0.066 0.000 0.986 56 V CB 0.903 32.780 31.823 0.090 0.000 0.989 56 V HN -0.026 nan 8.190 nan 0.000 0.475 57 P HA 0.391 nan 4.420 nan 0.000 0.279 57 P C -0.884 176.445 177.300 0.049 0.000 1.239 57 P CA -0.147 62.972 63.100 0.032 0.000 0.789 57 P CB 1.381 33.095 31.700 0.022 0.000 0.933 58 V N 1.550 121.464 119.914 0.001 0.000 2.888 58 V HA 0.673 4.793 4.120 -0.000 0.000 0.309 58 V C -1.292 174.769 176.094 -0.054 0.000 1.114 58 V CA -1.215 61.094 62.300 0.015 0.000 0.940 58 V CB 1.920 33.748 31.823 0.009 0.000 1.021 58 V HN 0.356 nan 8.190 nan 0.000 0.426 59 L N 6.287 127.479 121.223 -0.051 0.000 2.313 59 L HA 0.894 5.234 4.340 -0.000 0.000 0.283 59 L C -0.300 176.543 176.870 -0.044 0.000 1.013 59 L CA -0.332 54.454 54.840 -0.091 0.000 0.816 59 L CB 1.793 43.758 42.059 -0.156 0.000 1.236 59 L HN 1.018 nan 8.230 nan 0.000 0.419 60 V N 3.579 123.457 119.914 -0.061 0.000 2.513 60 V HA 0.899 5.019 4.120 -0.000 0.000 0.299 60 V C -0.591 175.456 176.094 -0.079 0.000 1.035 60 V CA -0.567 61.694 62.300 -0.066 0.000 0.889 60 V CB 1.481 33.255 31.823 -0.081 0.000 0.988 60 V HN 0.583 nan 8.190 nan 0.000 0.440 61 V N 3.647 123.509 119.914 -0.087 0.000 2.841 61 V HA 0.556 4.676 4.120 -0.000 0.000 0.310 61 V C -0.330 175.664 176.094 -0.167 0.000 1.090 61 V CA -0.836 61.403 62.300 -0.102 0.000 0.930 61 V CB 2.254 34.046 31.823 -0.050 0.000 1.014 61 V HN 0.944 nan 8.190 nan 0.000 0.425 62 K N 3.752 123.995 120.400 -0.260 0.000 2.484 62 K HA 0.392 4.712 4.320 -0.000 0.000 0.226 62 K C -2.827 173.676 176.600 -0.163 0.000 1.031 62 K CA -1.663 54.329 56.287 -0.491 0.000 1.026 62 K CB 1.649 33.433 32.500 -1.194 0.000 1.412 62 K HN 0.387 nan 8.250 nan 0.000 0.492 63 P HA -0.080 nan 4.420 nan 0.000 0.268 63 P C 0.442 177.848 177.300 0.177 0.000 1.205 63 P CA 0.040 63.193 63.100 0.088 0.000 0.771 63 P CB 0.657 32.416 31.700 0.098 0.000 0.858 64 Q N 0.983 120.858 119.800 0.125 0.000 2.378 64 Q HA -0.008 4.332 4.340 -0.000 0.000 0.205 64 Q C 0.364 176.396 176.000 0.052 0.000 0.954 64 Q CA 0.613 56.493 55.803 0.129 0.000 0.901 64 Q CB -0.003 28.788 28.738 0.089 0.000 0.981 64 Q HN 0.371 nan 8.270 nan 0.000 0.483 65 S N -1.111 114.621 115.700 0.053 0.000 2.501 65 S HA 0.275 4.745 4.470 -0.000 0.000 0.301 65 S C -0.268 174.378 174.600 0.077 0.000 1.096 65 S CA -0.808 57.423 58.200 0.052 0.000 1.063 65 S CB 1.167 64.411 63.200 0.072 0.000 1.042 65 S HN 0.262 nan 8.310 nan 0.000 0.494 66 Y N 3.222 123.532 120.300 0.016 0.000 2.395 66 Y HA 0.155 4.705 4.550 -0.000 0.000 0.293 66 Y C 2.111 178.125 175.900 0.189 0.000 1.123 66 Y CA 1.320 59.454 58.100 0.057 0.000 1.227 66 Y CB -0.044 38.376 38.460 -0.067 0.000 1.012 66 Y HN 0.807 nan 8.280 nan 0.000 0.552 67 M N -0.782 118.980 119.600 0.271 0.000 2.191 67 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 67 M C 0.873 177.204 176.300 0.052 0.000 1.083 67 M CA 1.556 56.955 55.300 0.166 0.000 1.154 67 M CB 0.054 32.711 32.600 0.095 0.000 1.344 67 M HN 0.119 nan 8.290 nan 0.000 0.431 68 N N -0.163 118.555 118.700 0.030 0.000 2.610 68 N HA 0.045 4.785 4.740 -0.000 0.000 0.309 68 N C 0.485 175.929 175.510 -0.111 0.000 1.536 68 N CA -0.187 52.807 53.050 -0.092 0.000 0.954 68 N CB 0.398 38.850 38.487 -0.059 0.000 1.310 68 N HN 0.358 nan 8.380 nan 0.000 0.502 69 Y N -0.917 119.383 120.300 0.000 0.000 2.207 69 Y HA -0.063 4.487 4.550 -0.000 0.000 0.287 69 Y C 2.077 177.970 175.900 -0.012 0.000 1.156 69 Y CA 0.713 58.800 58.100 -0.021 0.000 1.182 69 Y CB -0.628 37.797 38.460 -0.059 0.000 0.979 69 Y HN 0.037 nan 8.280 nan 0.000 0.521 70 S N 1.110 116.562 115.700 -0.414 0.000 2.380 70 S HA -0.156 4.314 4.470 -0.000 0.000 0.217 70 S C 2.450 177.021 174.600 -0.047 0.000 1.036 70 S CA 1.521 59.638 58.200 -0.138 0.000 1.050 70 S CB -1.351 61.737 63.200 -0.188 0.000 1.016 70 S HN 0.745 nan 8.310 nan 0.000 0.419 71 G N 1.044 109.797 108.800 -0.078 0.000 2.476 71 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 71 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 71 G C 1.493 176.387 174.900 -0.009 0.000 1.164 71 G CA 1.819 46.900 45.100 -0.033 0.000 0.768 71 G HN 0.672 nan 8.290 nan 0.000 0.560 72 E N 0.307 120.502 120.200 -0.008 0.000 2.031 72 E HA 0.218 4.568 4.350 -0.000 0.000 0.193 72 E C 2.496 179.110 176.600 0.022 0.000 0.994 72 E CA 2.444 58.851 56.400 0.011 0.000 0.800 72 E CB -0.650 nan 29.700 nan 0.000 0.752 72 E HN 0.739 nan 8.360 nan 0.000 0.447 73 A N -1.071 121.771 122.820 0.037 0.000 2.042 73 A HA 0.403 4.723 4.320 -0.000 0.000 0.207 73 A C 2.174 179.785 177.584 0.046 0.000 1.598 73 A CA 0.760 52.822 52.037 0.041 0.000 0.818 73 A CB 0.055 19.090 19.000 0.060 0.000 1.169 73 A HN 0.294 nan 8.150 nan 0.000 0.548 74 I N 1.243 121.846 120.570 0.055 0.000 2.142 74 I HA -0.109 4.061 4.170 -0.000 0.000 0.240 74 I C 2.659 178.799 176.117 0.040 0.000 1.078 74 I CA 1.450 62.773 61.300 0.039 0.000 1.343 74 I CB -1.563 36.447 38.000 0.018 0.000 1.046 74 I HN 0.323 nan 8.210 nan 0.000 0.405 75 G N 1.318 110.141 108.800 0.037 0.000 2.433 75 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 75 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 75 G C -0.423 174.511 174.900 0.056 0.000 1.186 75 G CA 0.715 45.843 45.100 0.048 0.000 0.779 75 G HN 0.311 nan 8.290 nan 0.000 0.543 76 P HA -0.033 nan 4.420 nan 0.000 0.216 76 P C 2.044 179.392 177.300 0.080 0.000 1.153 76 P CA 0.738 63.869 63.100 0.051 0.000 0.848 76 P CB -0.145 31.572 31.700 0.028 0.000 0.787 77 L N -0.976 120.303 121.223 0.093 0.000 2.046 77 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 77 L C 2.537 179.561 176.870 0.257 0.000 1.077 77 L CA 1.636 56.581 54.840 0.175 0.000 0.747 77 L CB -1.269 40.895 42.059 0.176 0.000 0.896 77 L HN -0.072 nan 8.230 nan 0.000 0.432 78 A N -0.096 122.825 122.820 0.170 0.000 1.969 78 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 78 A C 2.522 180.191 177.584 0.142 0.000 1.169 78 A CA 1.540 53.673 52.037 0.161 0.000 0.635 78 A CB -0.598 18.458 19.000 0.094 0.000 0.810 78 A HN 0.385 nan 8.150 nan 0.000 0.445 79 A N -1.126 121.759 122.820 0.109 0.000 1.841 79 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 79 A C 2.125 179.731 177.584 0.036 0.000 1.195 79 A CA 1.608 53.684 52.037 0.063 0.000 0.611 79 A CB -1.045 17.986 19.000 0.051 0.000 0.835 79 A HN 0.693 nan 8.150 nan 0.000 0.443 80 Y N -0.862 119.379 120.300 -0.098 0.000 2.102 80 Y HA -0.305 4.245 4.550 0.000 0.000 0.280 80 Y C 1.958 177.692 175.900 -0.276 0.000 1.178 80 Y CA 2.367 60.318 58.100 -0.248 0.000 1.146 80 Y CB -0.400 37.810 38.460 -0.417 0.000 0.968 80 Y HN 0.386 nan 8.280 nan 0.000 0.504 81 Y N 0.611 121.022 120.300 0.185 0.000 2.490 81 Y HA 0.095 4.645 4.550 -0.000 0.000 0.281 81 Y C 0.520 176.428 175.900 0.012 0.000 1.174 81 Y CA 0.477 58.642 58.100 0.109 0.000 1.295 81 Y CB -0.452 38.115 38.460 0.178 0.000 1.062 81 Y HN 0.227 nan 8.280 nan 0.000 0.522 82 Q N -0.516 119.344 119.800 0.100 0.000 2.464 82 Q HA -0.153 4.187 4.340 -0.000 0.000 0.304 82 Q C -0.954 175.076 176.000 0.049 0.000 1.401 82 Q CA 0.141 55.967 55.803 0.039 0.000 0.806 82 Q CB -1.991 26.742 28.738 -0.008 0.000 1.134 82 Q HN 0.090 nan 8.270 nan 0.000 0.411 83 V N 1.909 121.868 119.914 0.076 0.000 2.383 83 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 83 V C -1.359 174.728 176.094 -0.012 0.000 1.036 83 V CA -1.375 60.947 62.300 0.037 0.000 0.889 83 V CB 0.993 32.864 31.823 0.079 0.000 0.985 83 V HN 0.190 nan 8.190 nan 0.000 0.459 84 P HA 0.119 nan 4.420 nan 0.000 0.268 84 P C 1.118 178.398 177.300 -0.034 0.000 1.208 84 P CA -0.107 62.925 63.100 -0.112 0.000 0.777 84 P CB 0.819 32.355 31.700 -0.273 0.000 0.875 85 L N 1.550 122.805 121.223 0.054 0.000 2.127 85 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 85 L C 2.437 179.448 176.870 0.236 0.000 1.089 85 L CA 1.854 56.837 54.840 0.237 0.000 0.757 85 L CB -1.012 41.186 42.059 0.231 0.000 0.899 85 L HN 0.487 nan 8.230 nan 0.000 0.434 86 R N -0.811 119.723 120.500 0.057 0.000 2.316 86 R HA -0.082 4.258 4.340 -0.000 0.000 0.202 86 R C 0.975 177.267 176.300 -0.015 0.000 1.029 86 R CA 1.098 57.241 56.100 0.071 0.000 1.018 86 R CB -0.477 29.838 30.300 0.025 0.000 0.888 86 R HN 0.488 nan 8.270 nan 0.000 0.471 87 H N 0.079 118.854 119.070 -0.492 0.000 2.510 87 H HA 0.335 4.891 4.556 -0.000 0.000 0.266 87 H C -0.523 174.552 175.328 -0.421 0.000 1.146 87 H CA -0.531 54.774 56.048 -1.239 0.000 0.993 87 H CB 0.607 29.599 29.762 -1.284 0.000 1.727 87 H HN 0.074 nan 8.280 nan 0.000 0.590 88 I N 2.555 123.156 120.570 0.053 0.000 2.371 88 I HA 0.071 4.241 4.170 -0.000 0.000 0.282 88 I C -0.762 175.469 176.117 0.190 0.000 1.031 88 I CA -0.721 60.631 61.300 0.087 0.000 1.180 88 I CB 1.422 39.339 38.000 -0.138 0.000 1.336 88 I HN 0.042 nan 8.210 nan 0.000 0.467 89 L N 8.321 129.731 121.223 0.311 0.000 2.265 89 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 89 L C -0.622 176.317 176.870 0.116 0.000 1.058 89 L CA 0.077 55.086 54.840 0.280 0.000 0.809 89 L CB 0.655 42.875 42.059 0.269 0.000 1.179 89 L HN 0.401 nan 8.230 nan 0.000 0.429 90 L N 6.307 127.609 121.223 0.132 0.000 2.325 90 L HA 0.534 4.874 4.340 -0.000 0.000 0.279 90 L C -0.404 176.489 176.870 0.040 0.000 1.054 90 L CA -0.490 54.406 54.840 0.093 0.000 0.804 90 L CB 1.324 43.506 42.059 0.204 0.000 1.200 90 L HN 0.553 nan 8.230 nan 0.000 0.436 91 I N 2.886 123.445 120.570 -0.019 0.000 2.533 91 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 91 I C -1.135 174.930 176.117 -0.087 0.000 1.056 91 I CA -0.676 60.517 61.300 -0.179 0.000 1.057 91 I CB 1.891 39.823 38.000 -0.114 0.000 1.240 91 I HN 0.558 nan 8.210 nan 0.000 0.423 92 Y N 2.846 123.149 120.300 0.005 0.000 2.702 92 Y HA 0.337 4.887 4.550 -0.000 0.000 0.336 92 Y C -1.226 174.734 175.900 0.101 0.000 1.203 92 Y CA -1.593 56.531 58.100 0.039 0.000 1.072 92 Y CB 0.502 38.993 38.460 0.051 0.000 1.327 92 Y HN 0.614 nan 8.280 nan 0.000 0.456 93 D N 1.003 121.639 120.400 0.394 0.000 2.455 93 D HA 0.085 4.725 4.640 -0.000 0.000 0.241 93 D C -1.031 175.532 176.300 0.437 0.000 1.138 93 D CA 0.336 54.540 54.000 0.339 0.000 0.877 93 D CB 1.868 42.874 40.800 0.343 0.000 1.187 93 D HN 0.628 nan 8.370 nan 0.000 0.451 94 D N 1.775 122.360 120.400 0.310 0.000 2.505 94 D HA 0.083 4.723 4.640 -0.000 0.000 0.250 94 D C 0.865 177.292 176.300 0.210 0.000 1.164 94 D CA -0.609 53.567 54.000 0.294 0.000 0.870 94 D CB 1.621 42.584 40.800 0.270 0.000 1.160 94 D HN 0.404 nan 8.370 nan 0.000 0.549 95 T N -0.548 114.118 114.554 0.187 0.000 3.160 95 T HA -0.075 4.275 4.350 -0.000 0.000 0.257 95 T C 1.455 176.217 174.700 0.105 0.000 1.147 95 T CA 0.690 62.883 62.100 0.156 0.000 1.064 95 T CB -0.119 68.819 68.868 0.117 0.000 0.949 95 T HN 0.231 nan 8.240 nan 0.000 0.526 96 S N 0.273 116.039 115.700 0.109 0.000 2.593 96 S HA 0.381 4.851 4.470 -0.000 0.000 0.217 96 S C 0.307 174.952 174.600 0.075 0.000 0.966 96 S CA -0.702 57.546 58.200 0.080 0.000 0.914 96 S CB -0.485 62.764 63.200 0.080 0.000 0.776 96 S HN 0.508 nan 8.310 nan 0.000 0.523 97 L N 0.997 122.273 121.223 0.088 0.000 2.354 97 L HA 0.609 4.949 4.340 -0.000 0.000 0.264 97 L C -2.715 174.199 176.870 0.074 0.000 1.008 97 L CA -2.978 51.904 54.840 0.070 0.000 0.819 97 L CB 2.195 44.294 42.059 0.066 0.000 1.339 97 L HN -0.088 nan 8.230 nan 0.000 0.420 98 P HA 0.036 nan 4.420 nan 0.000 0.272 98 P C -0.957 176.382 177.300 0.065 0.000 1.240 98 P CA -0.418 62.719 63.100 0.061 0.000 0.791 98 P CB 0.371 32.096 31.700 0.041 0.000 0.978 99 N N 0.768 119.517 118.700 0.082 0.000 2.357 99 N HA 0.142 4.882 4.740 -0.000 0.000 0.257 99 N C 1.382 176.894 175.510 0.004 0.000 1.250 99 N CA 2.044 55.138 53.050 0.073 0.000 0.862 99 N CB -0.405 38.137 38.487 0.092 0.000 1.066 99 N HN 0.703 nan 8.380 nan 0.000 0.468 100 G N 1.263 110.038 108.800 -0.042 0.000 2.205 100 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 100 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 100 G C -0.010 174.857 174.900 -0.056 0.000 0.980 100 G CA 0.363 45.412 45.100 -0.085 0.000 0.632 100 G HN 0.619 nan 8.290 nan 0.000 0.533 101 V N 2.353 122.253 119.914 -0.023 0.000 2.508 101 V HA 0.450 4.570 4.120 -0.000 0.000 0.281 101 V C 1.067 177.140 176.094 -0.036 0.000 1.041 101 V CA -0.127 62.161 62.300 -0.020 0.000 1.016 101 V CB 1.321 33.147 31.823 0.004 0.000 0.984 101 V HN 0.339 nan 8.190 nan 0.000 0.478 102 L N 6.039 127.227 121.223 -0.058 0.000 2.334 102 L HA 0.644 4.984 4.340 -0.000 0.000 0.277 102 L C 0.215 177.045 176.870 -0.068 0.000 1.075 102 L CA -0.347 54.440 54.840 -0.088 0.000 0.804 102 L CB 1.140 43.114 42.059 -0.141 0.000 1.174 102 L HN 0.600 nan 8.230 nan 0.000 0.438 103 R N 2.891 123.348 120.500 -0.071 0.000 2.515 103 R HA 0.479 4.819 4.340 -0.000 0.000 0.291 103 R C -1.853 174.428 176.300 -0.033 0.000 1.046 103 R CA -0.748 55.332 56.100 -0.033 0.000 0.914 103 R CB 1.622 31.928 30.300 0.009 0.000 1.191 103 R HN 0.446 nan 8.270 nan 0.000 0.435 104 L N 4.163 125.385 121.223 -0.001 0.000 2.280 104 L HA 0.454 4.794 4.340 -0.000 0.000 0.287 104 L C -1.287 175.717 176.870 0.223 0.000 1.023 104 L CA 0.129 55.003 54.840 0.056 0.000 0.819 104 L CB 1.628 43.663 42.059 -0.041 0.000 1.212 104 L HN 0.664 nan 8.230 nan 0.000 0.420 105 Q N 4.034 123.994 119.800 0.267 0.000 2.375 105 Q HA 0.542 4.882 4.340 -0.000 0.000 0.271 105 Q C -0.925 175.210 176.000 0.225 0.000 1.074 105 Q CA -0.867 55.079 55.803 0.238 0.000 0.808 105 Q CB 2.337 31.165 28.738 0.149 0.000 1.327 105 Q HN 0.481 nan 8.270 nan 0.000 0.441 106 K N 0.929 121.244 120.400 -0.141 0.000 2.155 106 K HA 0.196 4.516 4.320 -0.000 0.000 0.237 106 K C -0.086 176.472 176.600 -0.069 0.000 1.040 106 K CA -0.847 55.221 56.287 -0.365 0.000 0.912 106 K CB 0.467 32.555 32.500 -0.687 0.000 1.137 106 K HN 0.469 nan 8.250 nan 0.000 0.498 107 K N 0.657 121.032 120.400 -0.043 0.000 2.489 107 K HA 0.061 4.381 4.320 -0.000 0.000 0.278 107 K C 0.208 176.785 176.600 -0.038 0.000 1.000 107 K CA 0.826 57.106 56.287 -0.013 0.000 1.012 107 K CB -0.211 32.263 32.500 -0.042 0.000 0.903 107 K HN 0.751 nan 8.250 nan 0.000 0.485 116 L N 0.984 122.200 121.223 -0.011 0.000 2.012 116 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 116 L C 2.898 179.774 176.870 0.012 0.000 1.073 116 L CA 2.886 57.721 54.840 -0.008 0.000 0.748 116 L CB -0.483 41.560 42.059 -0.027 0.000 0.891 116 L HN 0.741 nan 8.230 nan 0.000 0.431 117 Q N 0.065 119.881 119.800 0.025 0.000 2.062 117 Q HA -0.301 4.039 4.340 -0.000 0.000 0.209 117 Q C 2.195 178.228 176.000 0.055 0.000 0.996 117 Q CA 2.492 58.325 55.803 0.050 0.000 0.859 117 Q CB -0.706 28.081 28.738 0.082 0.000 0.920 117 Q HN 0.686 nan 8.270 nan 0.000 0.415 118 N N -0.758 117.973 118.700 0.052 0.000 2.120 118 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 118 N C 1.679 177.232 175.510 0.071 0.000 1.024 118 N CA 1.700 54.787 53.050 0.061 0.000 0.852 118 N CB -0.035 38.476 38.487 0.041 0.000 1.003 118 N HN 0.223 nan 8.380 nan 0.000 0.424 119 V N 1.489 121.429 119.914 0.044 0.000 2.233 119 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 119 V C 2.776 178.926 176.094 0.092 0.000 1.050 119 V CA 1.524 63.856 62.300 0.053 0.000 1.010 119 V CB -0.756 31.080 31.823 0.022 0.000 0.637 119 V HN 0.216 nan 8.190 nan 0.000 0.444 120 I N -0.282 120.325 120.570 0.061 0.000 2.151 120 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 120 I C 2.510 178.676 176.117 0.082 0.000 1.080 120 I CA 1.750 63.087 61.300 0.061 0.000 1.339 120 I CB -1.190 36.828 38.000 0.031 0.000 1.039 120 I HN 0.592 nan 8.210 nan 0.000 0.409 121 E N -1.009 119.240 120.200 0.083 0.000 2.110 121 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 121 E C 2.136 178.802 176.600 0.110 0.000 0.988 121 E CA 1.723 58.175 56.400 0.086 0.000 0.804 121 E CB -0.357 29.395 29.700 0.088 0.000 0.745 121 E HN 0.768 nan 8.360 nan 0.000 0.458 122 H N 0.673 119.764 119.070 0.035 0.000 2.395 122 H HA 0.036 4.592 4.556 -0.000 0.000 0.299 122 H C 2.075 177.419 175.328 0.025 0.000 1.070 122 H CA 0.918 56.983 56.048 0.028 0.000 1.356 122 H CB 0.024 29.797 29.762 0.020 0.000 1.401 122 H HN 0.016 nan 8.280 nan 0.000 0.524 123 L N 0.340 121.629 121.223 0.110 0.000 2.012 123 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 123 L C 1.637 178.503 176.870 -0.005 0.000 1.073 123 L CA 2.014 56.881 54.840 0.044 0.000 0.748 123 L CB -0.369 41.728 42.059 0.063 0.000 0.891 123 L HN 0.568 nan 8.230 nan 0.000 0.431 124 D N -1.446 118.971 120.400 0.027 0.000 2.349 124 D HA 0.072 4.712 4.640 -0.000 0.000 0.214 124 D C 1.300 177.624 176.300 0.039 0.000 1.063 124 D CA 0.591 54.607 54.000 0.027 0.000 0.847 124 D CB 0.179 41.038 40.800 0.099 0.000 0.933 124 D HN 0.239 nan 8.370 nan 0.000 0.513 125 G N 1.812 110.614 108.800 0.004 0.000 2.179 125 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.257 125 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.257 125 G C 1.129 176.088 174.900 0.098 0.000 1.010 125 G CA 0.544 45.639 45.100 -0.007 0.000 0.736 125 G HN 0.629 nan 8.290 nan 0.000 0.513 126 R N -0.016 120.593 120.500 0.182 0.000 2.241 126 R HA 0.052 4.392 4.340 -0.000 0.000 0.224 126 R C 2.050 178.496 176.300 0.244 0.000 1.101 126 R CA 1.185 57.472 56.100 0.312 0.000 0.995 126 R CB -0.266 30.209 30.300 0.292 0.000 0.870 126 R HN 0.423 nan 8.270 nan 0.000 0.463 127 R N 0.690 121.256 120.500 0.110 0.000 2.339 127 R HA 0.037 4.377 4.340 -0.000 0.000 0.199 127 R C 0.813 177.089 176.300 -0.041 0.000 1.018 127 R CA 0.373 56.515 56.100 0.070 0.000 1.036 127 R CB 0.147 30.486 30.300 0.066 0.000 0.899 127 R HN 0.349 nan 8.270 nan 0.000 0.473 128 E N -0.125 119.958 120.200 -0.194 0.000 2.479 128 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 128 E C -0.268 175.934 176.600 -0.662 0.000 1.049 128 E CA 0.392 56.520 56.400 -0.453 0.000 0.870 128 E CB 0.345 29.661 29.700 -0.641 0.000 0.944 128 E HN 0.145 nan 8.360 nan 0.000 0.492 129 F N 0.768 120.790 119.950 0.119 0.000 2.598 129 F HA 0.366 4.893 4.527 0.000 0.000 0.327 129 F C -2.012 173.899 175.800 0.185 0.000 1.057 129 F CA -2.755 55.335 58.000 0.150 0.000 0.957 129 F CB 1.515 40.623 39.000 0.180 0.000 1.278 129 F HN -0.244 nan 8.300 nan 0.000 0.484 130 P HA 0.249 nan 4.420 nan 0.000 0.271 130 P C -1.304 176.240 177.300 0.407 0.000 1.218 130 P CA -0.208 63.169 63.100 0.461 0.000 0.780 130 P CB 0.866 32.958 31.700 0.654 0.000 0.901 131 R N 1.195 121.888 120.500 0.322 0.000 2.584 131 R HA 0.541 4.881 4.340 -0.000 0.000 0.276 131 R C -1.175 175.152 176.300 0.044 0.000 1.046 131 R CA -0.997 55.229 56.100 0.209 0.000 0.906 131 R CB 1.685 32.157 30.300 0.287 0.000 1.215 131 R HN 0.320 nan 8.270 nan 0.000 0.449 132 L N 1.700 122.840 121.223 -0.137 0.000 2.295 132 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 132 L C -0.839 175.768 176.870 -0.437 0.000 1.018 132 L CA 0.097 54.810 54.840 -0.211 0.000 0.841 132 L CB 1.824 43.769 42.059 -0.190 0.000 1.218 132 L HN 0.505 nan 8.230 nan 0.000 0.424 133 S N 5.415 120.899 115.700 -0.360 0.000 2.562 133 S HA 0.618 5.088 4.470 -0.000 0.000 0.275 133 S C -0.150 174.338 174.600 -0.186 0.000 1.281 133 S CA -0.267 57.709 58.200 -0.373 0.000 1.045 133 S CB 0.613 63.745 63.200 -0.113 0.000 0.962 133 S HN 0.515 nan 8.310 nan 0.000 0.503 134 I N 2.778 123.275 120.570 -0.122 0.000 2.390 134 I HA 0.323 4.493 4.170 -0.000 0.000 0.283 134 I C 0.939 177.077 176.117 0.034 0.000 1.016 134 I CA -0.581 60.689 61.300 -0.050 0.000 1.151 134 I CB 1.220 39.195 38.000 -0.042 0.000 1.293 134 I HN 0.673 nan 8.210 nan 0.000 0.458 135 G N 5.728 114.548 108.800 0.034 0.000 2.414 135 G HA2 0.294 4.254 3.960 -0.000 0.000 0.236 135 G HA3 0.294 4.254 3.960 -0.000 0.000 0.236 135 G C 0.625 175.599 174.900 0.123 0.000 1.293 135 G CA -0.096 45.054 45.100 0.082 0.000 0.869 135 G HN 0.881 nan 8.290 nan 0.000 0.556 136 I N -0.548 120.133 120.570 0.186 0.000 4.442 136 I HA 0.518 4.688 4.170 -0.000 0.000 0.331 136 I C 0.953 177.257 176.117 0.311 0.000 1.364 136 I CA 0.107 61.566 61.300 0.264 0.000 1.207 136 I CB -0.004 38.168 38.000 0.287 0.000 1.298 136 I HN 1.044 nan 8.210 nan 0.000 0.463 137 G N 2.339 111.277 108.800 0.230 0.000 2.741 137 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.222 137 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.222 137 G C -0.320 174.681 174.900 0.169 0.000 1.364 137 G CA -0.111 45.099 45.100 0.183 0.000 0.866 137 G HN 0.821 nan 8.290 nan 0.000 0.555 138 S N 0.196 115.890 115.700 -0.011 0.000 2.648 138 S HA 0.848 5.318 4.470 -0.000 0.000 0.305 138 S C -2.878 171.297 174.600 -0.709 0.000 1.094 138 S CA -1.137 56.891 58.200 -0.286 0.000 0.983 138 S CB 2.459 65.547 63.200 -0.187 0.000 1.101 138 S HN 0.832 nan 8.310 nan 0.000 0.514 139 P HA 0.282 nan 4.420 nan 0.000 0.267 139 P C -2.636 174.375 177.300 -0.481 0.000 1.209 139 P CA -0.845 61.516 63.100 -1.232 0.000 0.763 139 P CB -0.934 30.241 31.700 -0.876 0.000 0.816 140 P HA 0.127 nan 4.420 nan 0.000 0.279 140 P C 1.170 178.412 177.300 -0.098 0.000 1.239 140 P CA 0.489 63.509 63.100 -0.133 0.000 0.789 140 P CB 0.466 32.141 31.700 -0.040 0.000 0.933 141 G N 3.222 111.978 108.800 -0.073 0.000 2.692 141 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.339 141 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.339 141 G C 0.263 175.123 174.900 -0.067 0.000 1.226 141 G CA 0.589 45.657 45.100 -0.054 0.000 0.979 141 G HN 0.675 nan 8.290 nan 0.000 0.549 142 K N 0.558 120.926 120.400 -0.052 0.000 3.309 142 K HA 0.392 4.712 4.320 -0.000 0.000 0.187 142 K C 0.404 176.979 176.600 -0.041 0.000 1.085 142 K CA -0.347 55.908 56.287 -0.053 0.000 0.867 142 K CB -0.091 32.380 32.500 -0.049 0.000 0.846 142 K HN 0.524 nan 8.250 nan 0.000 0.522 143 M N 1.529 121.102 119.600 -0.046 0.000 2.243 143 M HA 0.010 4.490 4.480 -0.000 0.000 0.341 143 M C 0.014 176.307 176.300 -0.013 0.000 1.130 143 M CA 0.200 55.492 55.300 -0.014 0.000 1.162 143 M CB 0.501 33.111 32.600 0.015 0.000 1.497 143 M HN 0.201 nan 8.290 nan 0.000 0.456 144 D N 6.265 126.670 120.400 0.008 0.000 2.479 144 D HA 0.016 4.655 4.640 -0.000 0.000 0.257 144 D C -1.698 174.628 176.300 0.043 0.000 1.230 144 D CA -1.287 52.720 54.000 0.013 0.000 0.912 144 D CB 0.795 41.603 40.800 0.013 0.000 1.130 144 D HN 0.279 nan 8.370 nan 0.000 0.515 145 P HA -0.217 nan 4.420 nan 0.000 0.217 145 P C 1.409 178.750 177.300 0.068 0.000 1.148 145 P CA 0.999 64.126 63.100 0.046 0.000 0.828 145 P CB 0.154 31.845 31.700 -0.015 0.000 0.783 146 R N -0.178 120.339 120.500 0.029 0.000 2.091 146 R HA -0.100 4.239 4.340 -0.000 0.000 0.238 146 R C 2.248 178.561 176.300 0.021 0.000 1.136 146 R CA 1.737 57.848 56.100 0.019 0.000 0.959 146 R CB -0.689 29.620 30.300 0.016 0.000 0.856 146 R HN 0.121 nan 8.270 nan 0.000 0.437 147 A N 0.139 122.980 122.820 0.035 0.000 1.897 147 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 147 A C 1.906 179.505 177.584 0.025 0.000 1.181 147 A CA 0.911 52.959 52.037 0.018 0.000 0.620 147 A CB -0.687 18.331 19.000 0.029 0.000 0.821 147 A HN 0.477 nan 8.150 nan 0.000 0.443 148 F N 0.944 120.852 119.950 -0.071 0.000 2.095 148 F HA -0.180 4.347 4.527 0.000 0.000 0.298 148 F C 1.793 177.529 175.800 -0.106 0.000 1.104 148 F CA 1.839 59.790 58.000 -0.081 0.000 1.232 148 F CB -0.342 38.612 39.000 -0.077 0.000 0.987 148 F HN 0.135 nan 8.300 nan 0.000 0.475 149 L N -0.277 120.822 121.223 -0.206 0.000 2.201 149 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 149 L C 2.135 178.871 176.870 -0.222 0.000 1.105 149 L CA 0.817 55.474 54.840 -0.304 0.000 0.775 149 L CB -0.543 41.373 42.059 -0.237 0.000 0.913 149 L HN 0.225 nan 8.230 nan 0.000 0.440 150 L N -1.127 120.001 121.223 -0.157 0.000 2.558 150 L HA 0.025 4.365 4.340 -0.000 0.000 0.225 150 L C 1.071 177.817 176.870 -0.207 0.000 1.128 150 L CA -0.021 54.743 54.840 -0.126 0.000 0.868 150 L CB -0.120 41.890 42.059 -0.082 0.000 1.006 150 L HN 0.255 nan 8.230 nan 0.000 0.454 151 Q N 0.636 120.259 119.800 -0.294 0.000 2.454 151 Q HA 0.128 4.468 4.340 -0.000 0.000 0.247 151 Q C -0.138 175.626 176.000 -0.393 0.000 1.028 151 Q CA 0.273 55.900 55.803 -0.294 0.000 0.910 151 Q CB 0.826 29.366 28.738 -0.331 0.000 1.276 151 Q HN 0.084 nan 8.270 nan 0.000 0.489 152 K N 1.378 121.598 120.400 -0.300 0.000 2.110 152 K HA 0.254 4.574 4.320 -0.000 0.000 0.263 152 K C -0.601 175.796 176.600 -0.339 0.000 0.975 152 K CA -0.455 55.632 56.287 -0.333 0.000 0.895 152 K CB 0.636 33.055 32.500 -0.136 0.000 1.060 152 K HN 0.350 nan 8.250 nan 0.000 0.448 153 F N 1.136 121.036 119.950 -0.083 0.000 2.629 153 F HA -0.103 4.424 4.527 -0.000 0.000 0.369 153 F C 1.698 177.478 175.800 -0.033 0.000 1.125 153 F CA 0.144 58.108 58.000 -0.060 0.000 1.330 153 F CB -0.009 38.960 39.000 -0.052 0.000 1.071 153 F HN 0.452 nan 8.300 nan 0.000 0.595 154 S N 0.789 116.589 115.700 0.167 0.000 2.608 154 S HA 0.116 4.586 4.470 -0.000 0.000 0.261 154 S C 1.216 175.879 174.600 0.104 0.000 1.314 154 S CA -0.328 57.932 58.200 0.100 0.000 0.992 154 S CB 0.974 64.221 63.200 0.078 0.000 0.935 154 S HN 0.591 nan 8.310 nan 0.000 0.564 155 S N 0.522 116.262 115.700 0.066 0.000 2.372 155 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 155 S C 2.091 176.714 174.600 0.038 0.000 1.044 155 S CA 1.584 59.813 58.200 0.050 0.000 1.050 155 S CB -0.774 62.447 63.200 0.035 0.000 0.901 155 S HN 0.851 nan 8.310 nan 0.000 0.447 156 E N 1.066 121.289 120.200 0.039 0.000 2.072 156 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 156 E C 1.866 178.478 176.600 0.019 0.000 0.985 156 E CA 1.306 57.721 56.400 0.025 0.000 0.801 156 E CB -0.481 29.237 29.700 0.030 0.000 0.750 156 E HN 0.757 nan 8.360 nan 0.000 0.452 157 E N -0.467 119.764 120.200 0.050 0.000 2.110 157 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 157 E C 2.419 178.965 176.600 -0.091 0.000 0.988 157 E CA 1.329 57.750 56.400 0.035 0.000 0.804 157 E CB -0.243 29.568 29.700 0.186 0.000 0.745 157 E HN 0.100 nan 8.360 nan 0.000 0.458 158 R N 0.775 121.258 120.500 -0.029 0.000 2.105 158 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 158 R C 2.014 178.240 176.300 -0.124 0.000 1.135 158 R CA 1.032 57.069 56.100 -0.106 0.000 0.967 158 R CB -0.561 29.752 30.300 0.021 0.000 0.861 158 R HN 0.030 nan 8.270 nan 0.000 0.442 159 V N 0.659 120.532 119.914 -0.069 0.000 2.343 159 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 159 V C 2.204 178.247 176.094 -0.085 0.000 1.051 159 V CA 2.114 64.379 62.300 -0.059 0.000 1.036 159 V CB -0.522 31.282 31.823 -0.031 0.000 0.654 159 V HN 0.445 nan 8.190 nan 0.000 0.451 160 Q N -0.785 118.954 119.800 -0.101 0.000 2.119 160 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 160 Q C 2.261 178.158 176.000 -0.171 0.000 0.972 160 Q CA 1.236 56.971 55.803 -0.112 0.000 0.847 160 Q CB -0.118 28.563 28.738 -0.094 0.000 0.903 160 Q HN 0.476 nan 8.270 nan 0.000 0.433 161 I N 1.106 121.507 120.570 -0.282 0.000 2.353 161 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 161 I C 1.508 177.485 176.117 -0.233 0.000 1.119 161 I CA 1.134 62.210 61.300 -0.373 0.000 1.417 161 I CB -0.848 36.687 38.000 -0.776 0.000 1.078 161 I HN 0.163 nan 8.210 nan 0.000 0.421 162 D N 0.706 121.001 120.400 -0.175 0.000 2.117 162 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 162 D C 2.157 178.405 176.300 -0.086 0.000 0.987 162 D CA 1.530 55.467 54.000 -0.105 0.000 0.829 162 D CB -0.201 40.557 40.800 -0.069 0.000 0.961 162 D HN 0.213 nan 8.370 nan 0.000 0.460 163 T N 0.643 115.147 114.554 -0.084 0.000 2.684 163 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 163 T C 1.967 176.622 174.700 -0.075 0.000 1.036 163 T CA 1.699 63.760 62.100 -0.065 0.000 1.148 163 T CB -0.317 68.517 68.868 -0.056 0.000 0.863 163 T HN 0.208 nan 8.240 nan 0.000 0.436 164 A N 0.861 123.621 122.820 -0.101 0.000 1.933 164 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 164 A C 2.284 179.802 177.584 -0.109 0.000 1.175 164 A CA 1.109 53.081 52.037 -0.109 0.000 0.628 164 A CB -0.709 18.217 19.000 -0.123 0.000 0.814 164 A HN 0.488 nan 8.150 nan 0.000 0.444 165 L N -0.920 120.241 121.223 -0.103 0.000 2.109 165 L HA -0.160 4.179 4.340 -0.000 0.000 0.207 165 L C 2.537 179.362 176.870 -0.074 0.000 1.086 165 L CA 1.433 56.221 54.840 -0.086 0.000 0.760 165 L CB -0.579 41.437 42.059 -0.072 0.000 0.910 165 L HN 0.436 nan 8.230 nan 0.000 0.437 166 E N -0.137 120.025 120.200 -0.063 0.000 2.031 166 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 166 E C 2.190 178.760 176.600 -0.050 0.000 0.994 166 E CA 1.192 57.563 56.400 -0.047 0.000 0.800 166 E CB -0.122 29.559 29.700 -0.032 0.000 0.752 166 E HN 0.419 nan 8.360 nan 0.000 0.447 167 Q N 0.086 119.850 119.800 -0.060 0.000 2.167 167 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 167 Q C 2.212 178.119 176.000 -0.156 0.000 0.970 167 Q CA 1.247 57.010 55.803 -0.067 0.000 0.855 167 Q CB -0.123 28.568 28.738 -0.078 0.000 0.911 167 Q HN 0.346 nan 8.270 nan 0.000 0.438 168 G N 0.019 108.723 108.800 -0.159 0.000 2.421 168 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 168 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 168 G C 1.427 176.218 174.900 -0.182 0.000 1.171 168 G CA 0.967 45.949 45.100 -0.197 0.000 0.775 168 G HN 0.275 nan 8.290 nan 0.000 0.543 169 V N 1.474 121.313 119.914 -0.126 0.000 2.282 169 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 169 V C 2.603 178.636 176.094 -0.102 0.000 1.057 169 V CA 2.423 64.658 62.300 -0.108 0.000 1.032 169 V CB -0.436 31.343 31.823 -0.074 0.000 0.645 169 V HN 0.415 nan 8.190 nan 0.000 0.447 170 D N -0.063 120.302 120.400 -0.059 0.000 2.117 170 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 170 D C 2.155 178.462 176.300 0.013 0.000 0.987 170 D CA 1.642 55.658 54.000 0.027 0.000 0.829 170 D CB -0.125 40.756 40.800 0.134 0.000 0.961 170 D HN 0.384 nan 8.370 nan 0.000 0.460 171 A N 0.155 122.832 122.820 -0.238 0.000 1.877 171 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 171 A C 2.658 180.059 177.584 -0.306 0.000 1.186 171 A CA 1.758 53.499 52.037 -0.494 0.000 0.620 171 A CB -0.912 17.659 19.000 -0.716 0.000 0.822 171 A HN 0.206 nan 8.150 nan 0.000 0.443 172 V N -0.082 119.657 119.914 -0.292 0.000 2.407 172 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 172 V C 2.653 178.553 176.094 -0.322 0.000 1.055 172 V CA 2.230 64.334 62.300 -0.328 0.000 1.049 172 V CB -0.774 30.884 31.823 -0.274 0.000 0.662 172 V HN 0.633 nan 8.190 nan 0.000 0.455 173 R N -0.263 120.111 120.500 -0.211 0.000 2.081 173 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 173 R C 2.359 178.559 176.300 -0.166 0.000 1.131 173 R CA 2.137 58.134 56.100 -0.173 0.000 0.960 173 R CB -0.442 29.802 30.300 -0.094 0.000 0.856 173 R HN 0.541 nan 8.270 nan 0.000 0.436 174 T N 1.821 116.315 114.554 -0.099 0.000 2.708 174 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 174 T C 1.680 176.279 174.700 -0.168 0.000 1.037 174 T CA 1.341 63.408 62.100 -0.054 0.000 1.146 174 T CB -0.280 68.680 68.868 0.154 0.000 0.865 174 T HN 0.181 nan 8.240 nan 0.000 0.435 175 L N 1.486 122.530 121.223 -0.299 0.000 2.017 175 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 175 L C 2.426 178.981 176.870 -0.524 0.000 1.073 175 L CA 1.570 56.132 54.840 -0.463 0.000 0.745 175 L CB -0.871 40.779 42.059 -0.683 0.000 0.894 175 L HN 0.074 nan 8.230 nan 0.000 0.432 176 V N -0.193 119.312 119.914 -0.682 0.000 2.392 176 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 176 V C 2.495 178.434 176.094 -0.257 0.000 1.059 176 V CA 2.166 64.024 62.300 -0.736 0.000 1.051 176 V CB -0.558 30.845 31.823 -0.700 0.000 0.658 176 V HN 0.486 nan 8.190 nan 0.000 0.455 177 L N -1.014 120.104 121.223 -0.175 0.000 2.249 177 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 177 L C 1.812 178.668 176.870 -0.024 0.000 1.090 177 L CA 1.205 56.005 54.840 -0.067 0.000 0.802 177 L CB -0.213 41.810 42.059 -0.060 0.000 0.947 177 L HN 0.244 nan 8.230 nan 0.000 0.453 178 K N -0.467 119.909 120.400 -0.040 0.000 2.533 178 K HA 0.354 4.674 4.320 -0.000 0.000 0.202 178 K C 0.575 177.193 176.600 0.030 0.000 1.096 178 K CA 0.270 56.560 56.287 0.004 0.000 1.056 178 K CB 1.380 33.877 32.500 -0.004 0.000 0.890 178 K HN 0.175 nan 8.250 nan 0.000 0.552 179 G N 1.447 110.257 108.800 0.017 0.000 2.697 179 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.240 179 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.240 179 G C 0.335 175.228 174.900 -0.012 0.000 1.346 179 G CA -0.153 44.993 45.100 0.078 0.000 0.887 179 G HN 0.113 nan 8.290 nan 0.000 0.569 180 F N 1.585 121.605 119.950 0.118 0.000 2.171 180 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 180 F C 3.160 179.010 175.800 0.083 0.000 1.090 180 F CA 2.549 60.607 58.000 0.098 0.000 1.293 180 F CB -0.263 38.802 39.000 0.108 0.000 1.013 180 F HN 0.628 nan 8.300 nan 0.000 0.486 181 S N -0.497 115.346 115.700 0.238 0.000 2.368 181 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 181 S C 2.415 177.073 174.600 0.097 0.000 1.029 181 S CA 1.103 59.397 58.200 0.156 0.000 0.988 181 S CB -1.374 61.903 63.200 0.129 0.000 0.838 181 S HN 0.333 nan 8.310 nan 0.000 0.462 182 G N 1.213 110.053 108.800 0.067 0.000 2.402 182 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 182 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 182 G C 1.602 176.526 174.900 0.040 0.000 1.162 182 G CA 0.949 46.067 45.100 0.029 0.000 0.777 182 G HN 0.582 nan 8.290 nan 0.000 0.539 183 S N 0.530 116.263 115.700 0.055 0.000 2.356 183 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 183 S C 2.544 177.285 174.600 0.235 0.000 1.032 183 S CA 1.757 60.057 58.200 0.166 0.000 1.005 183 S CB -0.676 62.506 63.200 -0.031 0.000 0.867 183 S HN 0.449 nan 8.310 nan 0.000 0.449 184 T N 1.882 116.533 114.554 0.162 0.000 2.624 184 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 184 T C 1.820 176.575 174.700 0.091 0.000 1.041 184 T CA 1.837 64.024 62.100 0.146 0.000 1.159 184 T CB -0.478 68.473 68.868 0.138 0.000 0.863 184 T HN 0.591 nan 8.240 nan 0.000 0.434 185 E N 0.503 120.733 120.200 0.050 0.000 2.085 185 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 185 E C 2.418 178.978 176.600 -0.066 0.000 0.994 185 E CA 1.058 57.457 56.400 -0.002 0.000 0.801 185 E CB -0.034 29.660 29.700 -0.011 0.000 0.743 185 E HN 0.382 nan 8.360 nan 0.000 0.453 186 R N -1.090 119.329 120.500 -0.135 0.000 2.100 186 R HA -0.035 4.305 4.340 -0.000 0.000 0.220 186 R C 1.408 177.426 176.300 -0.471 0.000 1.091 186 R CA 1.093 56.955 56.100 -0.398 0.000 0.986 186 R CB 0.011 29.910 30.300 -0.668 0.000 0.888 186 R HN 0.172 nan 8.270 nan 0.000 0.444 187 F N 0.113 120.050 119.950 -0.023 0.000 2.731 187 F HA 0.293 4.820 4.527 -0.000 0.000 0.298 187 F C -0.089 175.707 175.800 -0.007 0.000 1.106 187 F CA -0.484 57.503 58.000 -0.021 0.000 1.329 187 F CB 0.224 39.204 39.000 -0.033 0.000 1.100 187 F HN -0.147 nan 8.300 nan 0.000 0.592 188 N N 1.378 120.169 118.700 0.151 0.000 2.434 188 N HA 0.156 4.896 4.740 -0.000 0.000 0.272 188 N C 1.066 176.611 175.510 0.059 0.000 1.040 188 N CA -0.212 52.900 53.050 0.104 0.000 0.956 188 N CB 1.538 40.080 38.487 0.091 0.000 1.108 188 N HN 0.022 nan 8.380 nan 0.000 0.481 189 L N 3.336 124.590 121.223 0.052 0.000 2.046 189 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 189 L C -0.009 176.877 176.870 0.027 0.000 1.077 189 L CA 1.650 56.509 54.840 0.032 0.000 0.747 189 L CB 0.153 42.231 42.059 0.031 0.000 0.896 189 L HN 0.275 nan 8.230 nan 0.000 0.432 190 V N 2.129 122.063 119.914 0.034 0.000 2.364 190 V HA 0.411 4.531 4.120 -0.000 0.000 0.272 190 V C -0.020 176.093 176.094 0.032 0.000 1.036 190 V CA -0.428 61.889 62.300 0.029 0.000 0.880 190 V CB 0.837 32.677 31.823 0.029 0.000 0.991 190 V HN 0.458 nan 8.190 nan 0.000 0.460 191 Q N 0.000 119.815 119.800 0.026 0.000 2.315 191 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 191 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 191 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481