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 1uw6_1_H DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.296 176.600 -0.506 0.000 1.382 0 E CA 0.000 56.200 56.400 -0.333 0.000 0.976 0 E CB 0.000 29.627 29.700 -0.121 0.000 0.812 1 F N 2.381 122.375 119.950 0.072 0.000 2.522 1 F HA 0.370 4.897 4.527 0.000 0.000 0.324 1 F C 0.600 176.396 175.800 -0.006 0.000 1.077 1 F CA -0.748 57.257 58.000 0.009 0.000 0.944 1 F CB 1.160 40.134 39.000 -0.042 0.000 1.175 1 F HN 0.308 nan 8.300 nan 0.000 0.468 2 D N 0.429 120.921 120.400 0.153 0.000 2.437 2 D HA 0.339 4.979 4.640 0.000 0.000 0.259 2 D C 0.921 177.229 176.300 0.014 0.000 1.118 2 D CA -0.700 53.343 54.000 0.071 0.000 1.017 2 D CB 0.728 41.549 40.800 0.036 0.000 1.120 2 D HN 0.455 nan 8.370 nan 0.000 0.541 3 R N -0.183 120.309 120.500 -0.013 0.000 2.103 3 R HA -0.135 4.205 4.340 0.000 0.000 0.242 3 R C 2.127 178.379 176.300 -0.079 0.000 1.142 3 R CA 1.939 58.000 56.100 -0.065 0.000 0.960 3 R CB -0.633 29.646 30.300 -0.034 0.000 0.858 3 R HN 0.618 nan 8.270 nan 0.000 0.439 4 A N 1.372 124.168 122.820 -0.040 0.000 1.917 4 A HA -0.238 4.082 4.320 0.000 0.000 0.219 4 A C 1.559 179.131 177.584 -0.020 0.000 1.182 4 A CA 2.057 54.075 52.037 -0.031 0.000 0.633 4 A CB -0.458 18.523 19.000 -0.032 0.000 0.819 4 A HN 0.232 nan 8.150 nan 0.000 0.448 5 D N -0.152 120.238 120.400 -0.016 0.000 2.117 5 D HA -0.082 4.558 4.640 0.000 0.000 0.198 5 D C 1.904 178.138 176.300 -0.109 0.000 0.982 5 D CA 1.214 55.224 54.000 0.016 0.000 0.828 5 D CB -0.372 40.508 40.800 0.134 0.000 0.967 5 D HN 0.539 nan 8.370 nan 0.000 0.464 6 I N 0.614 121.015 120.570 -0.282 0.000 2.179 6 I HA -0.245 3.925 4.170 0.000 0.000 0.242 6 I C 2.429 178.314 176.117 -0.388 0.000 1.088 6 I CA 0.804 61.752 61.300 -0.586 0.000 1.357 6 I CB -0.198 37.226 38.000 -0.961 0.000 1.051 6 I HN -0.060 nan 8.210 nan 0.000 0.409 7 L N -0.779 120.304 121.223 -0.233 0.000 2.056 7 L HA -0.244 4.096 4.340 0.000 0.000 0.207 7 L C 2.654 179.489 176.870 -0.059 0.000 1.078 7 L CA 1.384 56.142 54.840 -0.137 0.000 0.749 7 L CB -0.776 41.234 42.059 -0.083 0.000 0.901 7 L HN 0.223 nan 8.230 nan 0.000 0.433 8 Y N 1.411 121.631 120.300 -0.133 0.000 2.097 8 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 8 Y C 2.505 178.343 175.900 -0.103 0.000 1.152 8 Y CA 1.911 59.954 58.100 -0.095 0.000 1.136 8 Y CB -0.297 38.119 38.460 -0.074 0.000 0.975 8 Y HN 0.217 nan 8.280 nan 0.000 0.498 9 N N 0.516 119.147 118.700 -0.114 0.000 2.120 9 N HA -0.195 4.545 4.740 0.000 0.000 0.188 9 N C 1.975 177.361 175.510 -0.207 0.000 1.024 9 N CA 1.946 54.873 53.050 -0.204 0.000 0.852 9 N CB -0.523 37.849 38.487 -0.191 0.000 1.003 9 N HN 0.475 nan 8.380 nan 0.000 0.424 10 I N 0.719 121.181 120.570 -0.181 0.000 2.179 10 I HA -0.223 3.947 4.170 0.000 0.000 0.242 10 I C 2.613 178.658 176.117 -0.120 0.000 1.088 10 I CA 0.907 62.135 61.300 -0.121 0.000 1.357 10 I CB -0.169 37.769 38.000 -0.102 0.000 1.051 10 I HN 0.104 nan 8.210 nan 0.000 0.409 11 R N 0.524 120.935 120.500 -0.149 0.000 2.096 11 R HA -0.189 4.151 4.340 0.000 0.000 0.235 11 R C 2.228 178.422 176.300 -0.177 0.000 1.127 11 R CA 1.337 57.356 56.100 -0.136 0.000 0.968 11 R CB -0.002 30.228 30.300 -0.117 0.000 0.861 11 R HN 0.372 nan 8.270 nan 0.000 0.440 12 Q N -0.764 118.860 119.800 -0.293 0.000 2.311 12 Q HA -0.049 4.291 4.340 0.000 0.000 0.203 12 Q C 1.322 177.220 176.000 -0.169 0.000 0.954 12 Q CA 1.745 57.370 55.803 -0.297 0.000 0.885 12 Q CB 0.701 29.125 28.738 -0.525 0.000 0.963 12 Q HN 0.508 nan 8.270 nan 0.000 0.471 13 T N -3.494 110.981 114.554 -0.131 0.000 3.144 13 T HA 0.131 4.481 4.350 0.000 0.000 0.290 13 T C 0.508 175.186 174.700 -0.037 0.000 0.966 13 T CA -0.054 62.002 62.100 -0.073 0.000 0.907 13 T CB 0.086 68.916 68.868 -0.064 0.000 1.152 13 T HN 0.088 nan 8.240 nan 0.000 0.532 14 S N 2.205 117.884 115.700 -0.036 0.000 2.549 14 S HA 0.392 4.862 4.470 0.000 0.000 0.286 14 S C 0.072 174.680 174.600 0.013 0.000 1.314 14 S CA -0.679 57.523 58.200 0.005 0.000 1.062 14 S CB 0.414 63.615 63.200 0.002 0.000 0.865 14 S HN 0.296 nan 8.310 nan 0.000 0.498 15 R N 3.003 123.528 120.500 0.042 0.000 2.564 15 R HA 0.281 4.621 4.340 0.000 0.000 0.282 15 R C -2.095 174.268 176.300 0.104 0.000 1.573 15 R CA -2.061 54.067 56.100 0.047 0.000 1.588 15 R CB 0.902 31.217 30.300 0.024 0.000 1.154 15 R HN 0.583 nan 8.270 nan 0.000 0.606 16 P HA -0.125 nan 4.420 nan 0.000 0.219 16 P C 0.080 177.520 177.300 0.233 0.000 1.146 16 P CA 1.101 64.299 63.100 0.163 0.000 0.808 16 P CB 0.447 32.192 31.700 0.076 0.000 0.779 17 D N -0.419 120.085 120.400 0.174 0.000 2.319 17 D HA 0.087 4.727 4.640 0.000 0.000 0.230 17 D C 0.129 176.554 176.300 0.209 0.000 1.094 17 D CA 0.252 54.373 54.000 0.202 0.000 0.856 17 D CB 0.656 41.524 40.800 0.114 0.000 0.915 17 D HN 0.100 nan 8.370 nan 0.000 0.517 18 V N 2.284 122.290 119.914 0.153 0.000 2.350 18 V HA 0.217 4.337 4.120 0.000 0.000 0.285 18 V C 0.398 176.260 176.094 -0.386 0.000 1.014 18 V CA -1.000 61.278 62.300 -0.036 0.000 0.831 18 V CB 2.302 34.099 31.823 -0.043 0.000 1.000 18 V HN 0.050 nan 8.190 nan 0.000 0.433 19 I N 8.135 128.343 120.570 -0.603 0.000 2.662 19 I HA 0.159 4.329 4.170 0.000 0.000 0.285 19 I C -1.388 174.216 176.117 -0.855 0.000 1.161 19 I CA -1.184 59.320 61.300 -1.327 0.000 1.415 19 I CB 1.359 38.831 38.000 -0.881 0.000 1.385 19 I HN 0.484 nan 8.210 nan 0.000 0.552 20 P HA 0.059 nan 4.420 nan 0.000 0.225 20 P C -0.175 176.940 177.300 -0.308 0.000 1.768 20 P CA -0.128 62.722 63.100 -0.417 0.000 0.943 20 P CB -0.449 31.102 31.700 -0.248 0.000 1.936 21 T N 1.856 116.230 114.554 -0.299 0.000 2.919 21 T HA 0.151 4.501 4.350 0.000 0.000 0.302 21 T C 0.139 174.767 174.700 -0.119 0.000 1.031 21 T CA 0.318 62.299 62.100 -0.198 0.000 1.127 21 T CB 0.298 69.058 68.868 -0.181 0.000 0.952 21 T HN 0.266 nan 8.240 nan 0.000 0.540 22 Q N 2.573 122.324 119.800 -0.081 0.000 2.325 22 Q HA 0.564 4.904 4.340 0.000 0.000 0.270 22 Q C -0.352 175.626 176.000 -0.038 0.000 1.020 22 Q CA -0.843 54.929 55.803 -0.051 0.000 0.785 22 Q CB 1.453 30.169 28.738 -0.037 0.000 1.259 22 Q HN 0.573 nan 8.270 nan 0.000 0.452 23 R N 1.785 122.266 120.500 -0.032 0.000 3.264 23 R HA -0.225 4.115 4.340 0.000 0.000 0.251 23 R C -1.125 175.164 176.300 -0.019 0.000 0.971 23 R CA 0.562 56.649 56.100 -0.021 0.000 0.658 23 R CB -1.851 28.439 30.300 -0.016 0.000 1.095 23 R HN 0.851 nan 8.270 nan 0.000 0.443 24 D N 0.216 120.603 120.400 -0.023 0.000 2.916 24 D HA -0.237 4.403 4.640 0.000 0.000 0.211 24 D C -0.244 176.049 176.300 -0.012 0.000 1.260 24 D CA 1.393 55.383 54.000 -0.017 0.000 0.711 24 D CB -0.121 40.676 40.800 -0.005 0.000 0.915 24 D HN 0.387 nan 8.370 nan 0.000 0.391 25 R N 0.583 121.070 120.500 -0.022 0.000 2.584 25 R HA 0.302 4.642 4.340 0.000 0.000 0.276 25 R C -2.504 173.780 176.300 -0.027 0.000 1.046 25 R CA -1.472 54.620 56.100 -0.015 0.000 0.906 25 R CB 2.622 32.916 30.300 -0.010 0.000 1.215 25 R HN -0.076 nan 8.270 nan 0.000 0.449 26 P HA 0.016 nan 4.420 nan 0.000 0.269 26 P C -0.246 177.040 177.300 -0.024 0.000 1.209 26 P CA -0.227 62.860 63.100 -0.022 0.000 0.776 26 P CB 0.695 32.401 31.700 0.010 0.000 0.876 27 V N 2.520 122.402 119.914 -0.054 0.000 2.479 27 V HA 0.185 4.305 4.120 0.000 0.000 0.281 27 V C 1.053 177.187 176.094 0.066 0.000 1.031 27 V CA -0.102 62.187 62.300 -0.018 0.000 1.038 27 V CB 0.000 31.755 31.823 -0.113 0.000 0.981 27 V HN 0.699 nan 8.190 nan 0.000 0.478 28 A N 6.195 129.076 122.820 0.101 0.000 2.354 28 A HA 0.592 4.912 4.320 0.000 0.000 0.281 28 A C -0.329 177.373 177.584 0.197 0.000 1.174 28 A CA -0.231 51.880 52.037 0.123 0.000 0.828 28 A CB 0.280 19.338 19.000 0.097 0.000 1.099 28 A HN 0.662 nan 8.150 nan 0.000 0.516 29 V N 2.985 123.011 119.914 0.187 0.000 2.495 29 V HA 0.425 4.545 4.120 0.000 0.000 0.298 29 V C 0.201 176.410 176.094 0.190 0.000 1.031 29 V CA -0.429 62.015 62.300 0.241 0.000 0.871 29 V CB 1.882 33.821 31.823 0.193 0.000 0.988 29 V HN 0.877 nan 8.190 nan 0.000 0.432 30 S N 3.544 119.369 115.700 0.208 0.000 2.462 30 S HA 0.775 5.245 4.470 0.000 0.000 0.294 30 S C -0.424 174.269 174.600 0.155 0.000 1.144 30 S CA -0.576 57.715 58.200 0.152 0.000 1.088 30 S CB 1.692 64.968 63.200 0.126 0.000 1.009 30 S HN 0.510 nan 8.310 nan 0.000 0.484 31 V N 1.820 121.802 119.914 0.113 0.000 2.789 31 V HA 0.869 4.989 4.120 0.000 0.000 0.311 31 V C -0.294 175.833 176.094 0.055 0.000 1.073 31 V CA -0.684 61.673 62.300 0.094 0.000 0.921 31 V CB 1.872 33.744 31.823 0.082 0.000 1.009 31 V HN 0.812 nan 8.190 nan 0.000 0.426 32 S N 3.976 119.699 115.700 0.038 0.000 2.566 32 S HA 0.674 5.144 4.470 0.000 0.000 0.273 32 S C -1.457 173.118 174.600 -0.042 0.000 1.157 32 S CA -0.592 57.611 58.200 0.005 0.000 0.938 32 S CB 1.121 64.347 63.200 0.043 0.000 1.087 32 S HN 0.652 nan 8.310 nan 0.000 0.474 33 L N 4.875 125.991 121.223 -0.179 0.000 2.272 33 L HA 0.567 4.907 4.340 0.000 0.000 0.289 33 L C -0.112 176.530 176.870 -0.379 0.000 1.032 33 L CA -0.844 53.753 54.840 -0.405 0.000 0.810 33 L CB 1.193 42.682 42.059 -0.950 0.000 1.205 33 L HN 0.492 nan 8.230 nan 0.000 0.422 34 K N 4.480 124.768 120.400 -0.186 0.000 2.281 34 K HA 0.387 4.707 4.320 0.000 0.000 0.272 34 K C -0.712 175.759 176.600 -0.215 0.000 1.048 34 K CA -0.409 55.815 56.287 -0.106 0.000 0.898 34 K CB 0.928 33.474 32.500 0.076 0.000 1.128 34 K HN 0.220 nan 8.250 nan 0.000 0.460 35 F N 3.006 122.981 119.950 0.041 0.000 2.504 35 F HA 0.058 4.585 4.527 0.000 0.000 0.369 35 F C 1.720 177.618 175.800 0.164 0.000 1.082 35 F CA -0.286 57.790 58.000 0.126 0.000 1.216 35 F CB 0.431 39.476 39.000 0.075 0.000 1.108 35 F HN 0.353 nan 8.300 nan 0.000 0.554 36 I N 1.091 121.781 120.570 0.200 0.000 3.445 36 I HA 0.116 4.286 4.170 0.000 0.000 0.288 36 I C 0.491 176.459 176.117 -0.248 0.000 1.198 36 I CA 0.686 61.935 61.300 -0.085 0.000 1.417 36 I CB -0.451 37.388 38.000 -0.269 0.000 1.205 36 I HN 0.487 nan 8.210 nan 0.000 0.448 37 N N 0.181 118.872 118.700 -0.014 0.000 2.598 37 N HA 0.462 5.202 4.740 0.000 0.000 0.263 37 N C -1.563 174.067 175.510 0.200 0.000 1.254 37 N CA -0.343 52.625 53.050 -0.138 0.000 0.863 37 N CB 3.084 41.497 38.487 -0.124 0.000 1.586 37 N HN -0.152 nan 8.380 nan 0.000 0.491 38 I N 2.861 123.553 120.570 0.203 0.000 2.411 38 I HA 0.296 4.466 4.170 0.000 0.000 0.284 38 I C 1.072 177.245 176.117 0.092 0.000 1.012 38 I CA -0.299 61.030 61.300 0.049 0.000 1.119 38 I CB 1.803 39.670 38.000 -0.223 0.000 1.261 38 I HN 0.441 nan 8.210 nan 0.000 0.448 39 L N 4.225 125.483 121.223 0.059 0.000 2.357 39 L HA 0.351 4.691 4.340 0.000 0.000 0.211 39 L C 0.671 177.620 176.870 0.132 0.000 1.075 39 L CA 0.558 55.462 54.840 0.107 0.000 0.830 39 L CB 0.258 42.358 42.059 0.068 0.000 0.996 39 L HN 0.574 nan 8.230 nan 0.000 0.467 40 E N -0.159 120.080 120.200 0.065 0.000 2.335 40 E HA 0.481 4.831 4.350 0.000 0.000 0.280 40 E C -1.821 174.792 176.600 0.021 0.000 0.918 40 E CA -0.345 56.108 56.400 0.089 0.000 0.765 40 E CB 2.970 32.715 29.700 0.075 0.000 1.218 40 E HN -0.260 nan 8.360 nan 0.000 0.425 41 V N 3.780 123.741 119.914 0.079 0.000 2.760 41 V HA 0.479 4.599 4.120 0.000 0.000 0.309 41 V C -0.937 175.229 176.094 0.121 0.000 1.077 41 V CA -0.851 61.489 62.300 0.067 0.000 0.910 41 V CB 2.152 33.986 31.823 0.018 0.000 1.008 41 V HN 0.634 nan 8.190 nan 0.000 0.424 42 N N 2.879 121.637 118.700 0.097 0.000 2.540 42 N HA 0.285 5.025 4.740 0.000 0.000 0.275 42 N C 0.415 175.970 175.510 0.075 0.000 1.053 42 N CA -0.311 52.789 53.050 0.085 0.000 0.876 42 N CB 2.313 40.840 38.487 0.067 0.000 1.284 42 N HN 0.806 nan 8.380 nan 0.000 0.518 43 E N 3.309 123.551 120.200 0.071 0.000 2.285 43 E HA -0.010 4.340 4.350 0.000 0.000 0.194 43 E C 1.366 177.990 176.600 0.040 0.000 0.997 43 E CA 0.523 56.953 56.400 0.052 0.000 0.845 43 E CB 0.358 30.084 29.700 0.044 0.000 0.782 43 E HN 0.576 nan 8.360 nan 0.000 0.491 44 I N 0.907 121.502 120.570 0.041 0.000 2.193 44 I HA -0.190 3.980 4.170 0.000 0.000 0.240 44 I C 2.643 178.781 176.117 0.034 0.000 1.084 44 I CA 1.698 63.018 61.300 0.033 0.000 1.365 44 I CB -1.620 36.399 38.000 0.031 0.000 1.064 44 I HN 0.207 nan 8.210 nan 0.000 0.410 45 T N -2.377 112.201 114.554 0.040 0.000 3.081 45 T HA 0.047 4.397 4.350 0.000 0.000 0.255 45 T C 0.788 175.516 174.700 0.046 0.000 1.113 45 T CA -0.043 62.081 62.100 0.039 0.000 1.082 45 T CB -0.306 68.585 68.868 0.037 0.000 0.939 45 T HN 0.246 nan 8.240 nan 0.000 0.506 46 N N 2.082 120.813 118.700 0.053 0.000 2.708 46 N HA -0.123 4.617 4.740 0.000 0.000 0.255 46 N C -1.007 174.550 175.510 0.079 0.000 1.046 46 N CA 0.792 53.880 53.050 0.063 0.000 0.715 46 N CB -1.146 37.374 38.487 0.055 0.000 0.895 46 N HN 0.767 nan 8.380 nan 0.000 0.545 47 E N -0.760 119.489 120.200 0.082 0.000 2.293 47 E HA 0.683 5.033 4.350 0.000 0.000 0.270 47 E C -0.382 176.274 176.600 0.094 0.000 0.879 47 E CA -1.017 55.436 56.400 0.088 0.000 0.756 47 E CB 2.476 32.212 29.700 0.060 0.000 1.208 47 E HN 0.126 nan 8.360 nan 0.000 0.428 48 V N -1.029 118.954 119.914 0.115 0.000 2.925 48 V HA 0.618 4.738 4.120 0.000 0.000 0.311 48 V C -1.240 174.923 176.094 0.115 0.000 1.104 48 V CA -0.890 61.460 62.300 0.084 0.000 0.954 48 V CB 2.174 34.021 31.823 0.039 0.000 1.022 48 V HN 0.609 nan 8.190 nan 0.000 0.427 49 D N 2.071 122.508 120.400 0.062 0.000 2.408 49 D HA 0.725 5.365 4.640 0.000 0.000 0.243 49 D C -0.948 175.412 176.300 0.100 0.000 1.075 49 D CA -0.034 54.013 54.000 0.077 0.000 0.832 49 D CB 1.867 42.691 40.800 0.040 0.000 1.162 49 D HN 0.632 nan 8.370 nan 0.000 0.515 50 V N 3.018 123.058 119.914 0.210 0.000 2.876 50 V HA 0.511 4.631 4.120 0.000 0.000 0.312 50 V C -0.281 175.962 176.094 0.249 0.000 1.085 50 V CA -0.896 61.569 62.300 0.276 0.000 0.945 50 V CB 2.337 34.435 31.823 0.459 0.000 1.017 50 V HN 0.345 nan 8.190 nan 0.000 0.428 51 V N 4.513 124.553 119.914 0.209 0.000 2.448 51 V HA 0.708 4.828 4.120 0.000 0.000 0.295 51 V C -0.701 175.474 176.094 0.136 0.000 1.025 51 V CA -0.456 61.873 62.300 0.049 0.000 0.859 51 V CB 1.134 32.966 31.823 0.016 0.000 0.988 51 V HN 0.815 nan 8.190 nan 0.000 0.431 52 F N 1.698 121.679 119.950 0.052 0.000 2.631 52 F HA 0.787 5.314 4.527 0.000 0.000 0.308 52 F C -1.593 174.246 175.800 0.064 0.000 1.097 52 F CA -1.360 56.576 58.000 -0.106 0.000 0.952 52 F CB 1.301 40.068 39.000 -0.387 0.000 1.307 52 F HN 0.317 nan 8.300 nan 0.000 0.450 53 W N 2.606 123.959 121.300 0.088 0.000 2.335 53 W HA 0.391 5.051 4.660 0.000 0.000 0.306 53 W C -0.142 176.444 176.519 0.113 0.000 1.216 53 W CA -0.882 56.469 57.345 0.012 0.000 1.237 53 W CB 1.045 30.482 29.460 -0.038 0.000 1.243 53 W HN 0.701 nan 8.180 nan 0.000 0.493 54 Q N 3.092 123.070 119.800 0.297 0.000 2.571 54 Q HA 0.071 4.411 4.340 0.000 0.000 0.222 54 Q C 0.132 176.187 176.000 0.091 0.000 1.167 54 Q CA -0.202 55.742 55.803 0.234 0.000 0.966 54 Q CB 0.437 29.349 28.738 0.291 0.000 1.274 54 Q HN 0.463 nan 8.270 nan 0.000 0.552 55 Q N 2.547 122.412 119.800 0.108 0.000 2.286 55 Q HA 0.099 4.439 4.340 0.000 0.000 0.265 55 Q C -1.144 174.924 176.000 0.113 0.000 1.080 55 Q CA 0.507 56.362 55.803 0.088 0.000 0.906 55 Q CB 0.583 29.385 28.738 0.106 0.000 1.227 55 Q HN 0.446 nan 8.270 nan 0.000 0.409 56 T N 3.241 117.886 114.554 0.152 0.000 2.848 56 T HA 0.447 4.797 4.350 0.000 0.000 0.285 56 T C -0.786 174.126 174.700 0.353 0.000 0.995 56 T CA -0.549 61.723 62.100 0.286 0.000 0.970 56 T CB 1.894 70.990 68.868 0.380 0.000 0.976 56 T HN 0.416 nan 8.240 nan 0.000 0.441 57 T N 3.248 118.032 114.554 0.385 0.000 2.916 57 T HA 0.744 5.094 4.350 0.000 0.000 0.298 57 T C -1.719 173.246 174.700 0.441 0.000 1.031 57 T CA -0.719 61.518 62.100 0.227 0.000 0.993 57 T CB 0.934 69.869 68.868 0.112 0.000 1.045 57 T HN 0.775 nan 8.240 nan 0.000 0.454 58 W N 1.490 122.858 121.300 0.113 0.000 2.926 58 W HA 0.731 5.391 4.660 0.000 0.000 0.361 58 W C -1.494 175.088 176.519 0.105 0.000 1.195 58 W CA -0.954 56.466 57.345 0.126 0.000 1.177 58 W CB 0.464 30.049 29.460 0.209 0.000 1.453 58 W HN 0.604 nan 8.180 nan 0.000 0.571 59 S N 1.286 117.146 115.700 0.266 0.000 2.482 59 S HA 0.521 4.991 4.470 0.000 0.000 0.303 59 S C -1.699 173.038 174.600 0.227 0.000 1.091 59 S CA -0.381 57.879 58.200 0.100 0.000 1.057 59 S CB 1.376 64.616 63.200 0.068 0.000 1.031 59 S HN 0.580 nan 8.310 nan 0.000 0.485 60 D N 2.768 123.243 120.400 0.126 0.000 2.336 60 D HA 0.337 4.977 4.640 0.000 0.000 0.248 60 D C 0.663 177.001 176.300 0.063 0.000 1.326 60 D CA -0.419 53.670 54.000 0.148 0.000 0.973 60 D CB 0.968 41.939 40.800 0.285 0.000 1.255 60 D HN 0.639 nan 8.370 nan 0.000 0.558 61 R N 0.412 120.929 120.500 0.028 0.000 2.235 61 R HA -0.037 4.303 4.340 0.000 0.000 0.213 61 R C 1.942 178.253 176.300 0.017 0.000 1.059 61 R CA 1.436 57.540 56.100 0.006 0.000 0.997 61 R CB 0.075 30.370 30.300 -0.008 0.000 0.884 61 R HN 0.457 nan 8.270 nan 0.000 0.462 62 T N -1.266 113.303 114.554 0.025 0.000 2.977 62 T HA -0.061 4.289 4.350 0.000 0.000 0.271 62 T C 1.636 176.371 174.700 0.057 0.000 1.105 62 T CA 0.883 63.002 62.100 0.031 0.000 1.116 62 T CB -0.099 68.780 68.868 0.019 0.000 0.878 62 T HN 0.178 nan 8.240 nan 0.000 0.509 63 L N 0.477 121.750 121.223 0.083 0.000 2.509 63 L HA 0.415 4.755 4.340 0.000 0.000 0.222 63 L C 1.782 178.784 176.870 0.221 0.000 1.123 63 L CA -0.240 54.682 54.840 0.138 0.000 0.856 63 L CB -0.612 41.537 42.059 0.151 0.000 0.985 63 L HN 0.279 nan 8.230 nan 0.000 0.456 64 A N 0.798 123.681 122.820 0.104 0.000 2.498 64 A HA 0.204 4.524 4.320 0.000 0.000 0.239 64 A C -0.713 176.969 177.584 0.163 0.000 1.068 64 A CA 0.042 52.093 52.037 0.023 0.000 0.766 64 A CB -0.232 18.733 19.000 -0.058 0.000 1.003 64 A HN 0.420 nan 8.150 nan 0.000 0.497 65 W N 1.665 122.930 121.300 -0.057 0.000 3.029 65 W HA 0.574 5.234 4.660 0.000 0.000 0.339 65 W C -0.632 175.910 176.519 0.038 0.000 1.198 65 W CA -1.180 56.124 57.345 -0.068 0.000 1.148 65 W CB 0.973 30.302 29.460 -0.218 0.000 1.451 65 W HN 0.524 nan 8.180 nan 0.000 0.564 66 N N 1.552 120.447 118.700 0.324 0.000 2.405 66 N HA 0.074 4.814 4.740 0.000 0.000 0.260 66 N C 0.292 176.014 175.510 0.354 0.000 1.152 66 N CA 0.553 53.749 53.050 0.243 0.000 0.948 66 N CB 1.113 39.778 38.487 0.297 0.000 1.111 66 N HN 0.589 nan 8.380 nan 0.000 0.485 67 S N 1.147 116.894 115.700 0.078 0.000 2.574 67 S HA 0.009 4.479 4.470 0.000 0.000 0.242 67 S C 1.483 176.098 174.600 0.025 0.000 0.982 67 S CA -0.001 58.285 58.200 0.143 0.000 0.977 67 S CB -0.395 62.794 63.200 -0.018 0.000 0.814 67 S HN 0.470 nan 8.310 nan 0.000 0.464 68 S N 1.489 117.146 115.700 -0.071 0.000 2.400 68 S HA -0.141 4.329 4.470 0.000 0.000 0.232 68 S C 1.048 175.310 174.600 -0.563 0.000 1.025 68 S CA 0.829 58.835 58.200 -0.324 0.000 0.993 68 S CB -0.737 62.222 63.200 -0.402 0.000 0.808 68 S HN 0.799 nan 8.310 nan 0.000 0.478 69 H N 0.160 119.268 119.070 0.064 0.000 2.649 69 H HA 0.538 5.094 4.556 0.000 0.000 0.258 69 H C -0.443 174.933 175.328 0.081 0.000 1.165 69 H CA -0.251 55.824 56.048 0.046 0.000 1.006 69 H CB 0.427 30.190 29.762 0.001 0.000 1.743 69 H HN 0.297 nan 8.280 nan 0.000 0.609 70 S N 1.343 117.171 115.700 0.214 0.000 2.634 70 S HA 0.437 4.907 4.470 0.000 0.000 0.296 70 S C -2.554 172.210 174.600 0.273 0.000 1.104 70 S CA -1.318 57.049 58.200 0.279 0.000 0.920 70 S CB 2.492 65.977 63.200 0.476 0.000 1.111 70 S HN -0.011 nan 8.310 nan 0.000 0.493 71 P HA 0.066 nan 4.420 nan 0.000 0.264 71 P C -0.034 177.514 177.300 0.412 0.000 1.183 71 P CA 0.217 63.465 63.100 0.246 0.000 0.763 71 P CB 0.302 32.110 31.700 0.180 0.000 0.807 72 D N 1.842 122.406 120.400 0.273 0.000 2.369 72 D HA -0.002 4.638 4.640 0.000 0.000 0.211 72 D C -0.092 176.335 176.300 0.211 0.000 1.077 72 D CA 0.416 54.533 54.000 0.196 0.000 0.842 72 D CB 0.481 41.286 40.800 0.009 0.000 0.947 72 D HN 0.417 nan 8.370 nan 0.000 0.509 73 Q N -0.085 119.904 119.800 0.315 0.000 2.377 73 Q HA 0.546 4.886 4.340 0.000 0.000 0.279 73 Q C -1.104 175.045 176.000 0.248 0.000 1.049 73 Q CA -1.086 54.887 55.803 0.284 0.000 0.825 73 Q CB 3.310 32.119 28.738 0.119 0.000 1.401 73 Q HN 0.087 nan 8.270 nan 0.000 0.404 74 V N -2.162 117.876 119.914 0.206 0.000 3.159 74 V HA 0.734 4.854 4.120 0.000 0.000 0.308 74 V C -0.689 175.430 176.094 0.043 0.000 1.190 74 V CA -0.838 61.504 62.300 0.070 0.000 1.037 74 V CB 2.141 33.940 31.823 -0.040 0.000 1.060 74 V HN 0.695 nan 8.190 nan 0.000 0.437 75 S N 1.152 116.859 115.700 0.010 0.000 2.480 75 S HA 0.814 5.284 4.470 0.000 0.000 0.286 75 S C -0.417 174.176 174.600 -0.011 0.000 1.180 75 S CA -0.522 57.680 58.200 0.002 0.000 1.075 75 S CB 1.339 64.537 63.200 -0.002 0.000 0.996 75 S HN 0.870 nan 8.310 nan 0.000 0.487 76 V N 4.554 124.461 119.914 -0.012 0.000 2.638 76 V HA 0.405 4.525 4.120 0.000 0.000 0.306 76 V C -2.572 173.502 176.094 -0.033 0.000 1.052 76 V CA -2.368 59.918 62.300 -0.023 0.000 0.885 76 V CB 1.757 33.571 31.823 -0.016 0.000 0.999 76 V HN 0.592 nan 8.190 nan 0.000 0.424 77 P HA 0.167 nan 4.420 nan 0.000 0.265 77 P C 1.158 178.411 177.300 -0.079 0.000 1.193 77 P CA 0.010 63.079 63.100 -0.050 0.000 0.765 77 P CB 0.448 32.125 31.700 -0.039 0.000 0.823 78 I N 0.973 121.457 120.570 -0.143 0.000 2.567 78 I HA -0.205 3.965 4.170 0.000 0.000 0.257 78 I C 1.650 177.694 176.117 -0.121 0.000 1.184 78 I CA 1.670 62.848 61.300 -0.203 0.000 1.451 78 I CB -0.870 36.865 38.000 -0.441 0.000 1.089 78 I HN 0.228 nan 8.210 nan 0.000 0.441 79 S N 0.323 115.971 115.700 -0.086 0.000 2.442 79 S HA -0.061 4.409 4.470 0.000 0.000 0.236 79 S C 1.779 176.360 174.600 -0.032 0.000 1.007 79 S CA 1.174 59.341 58.200 -0.055 0.000 0.965 79 S CB -0.610 62.564 63.200 -0.043 0.000 0.773 79 S HN 0.520 nan 8.310 nan 0.000 0.504 80 S N 0.804 116.487 115.700 -0.028 0.000 2.575 80 S HA 0.460 4.930 4.470 0.000 0.000 0.215 80 S C 0.140 174.755 174.600 0.025 0.000 0.966 80 S CA -0.262 57.932 58.200 -0.011 0.000 0.911 80 S CB -0.213 62.973 63.200 -0.023 0.000 0.780 80 S HN 0.435 nan 8.310 nan 0.000 0.514 81 L N -0.086 121.161 121.223 0.041 0.000 2.354 81 L HA 0.515 4.855 4.340 0.000 0.000 0.264 81 L C -0.804 176.167 176.870 0.167 0.000 1.008 81 L CA -0.983 53.934 54.840 0.129 0.000 0.819 81 L CB 1.538 43.684 42.059 0.144 0.000 1.339 81 L HN 0.326 nan 8.230 nan 0.000 0.420 82 W N 2.914 124.259 121.300 0.076 0.000 2.216 82 W HA 0.477 5.137 4.660 0.000 0.000 0.326 82 W C -1.070 175.455 176.519 0.009 0.000 1.319 82 W CA 0.100 57.458 57.345 0.022 0.000 1.213 82 W CB 0.771 30.232 29.460 0.002 0.000 1.171 82 W HN 0.088 nan 8.180 nan 0.000 0.557 83 V N 8.400 127.698 119.914 -1.027 0.000 2.709 83 V HA 0.347 4.467 4.120 0.000 0.000 0.308 83 V C -1.877 173.068 176.094 -1.916 0.000 1.062 83 V CA -2.174 59.401 62.300 -1.210 0.000 0.901 83 V CB 2.019 33.513 31.823 -0.549 0.000 1.003 83 V HN 0.458 nan 8.190 nan 0.000 0.425 84 P HA 0.107 nan 4.420 nan 0.000 0.265 84 P C -0.498 176.482 177.300 -0.533 0.000 1.193 84 P CA -0.058 62.338 63.100 -1.173 0.000 0.765 84 P CB 0.333 31.628 31.700 -0.675 0.000 0.823 85 D N 3.739 123.999 120.400 -0.233 0.000 2.801 85 D HA 0.039 4.679 4.640 0.000 0.000 0.232 85 D C -0.075 176.261 176.300 0.061 0.000 1.128 85 D CA -0.011 53.961 54.000 -0.046 0.000 1.003 85 D CB -0.642 40.218 40.800 0.101 0.000 1.110 85 D HN 0.262 nan 8.370 nan 0.000 0.477 86 L N 0.456 121.690 121.223 0.017 0.000 2.397 86 L HA 0.505 4.845 4.340 0.000 0.000 0.271 86 L C 0.574 177.498 176.870 0.089 0.000 1.148 86 L CA -0.483 54.417 54.840 0.101 0.000 0.825 86 L CB 0.994 43.107 42.059 0.090 0.000 1.117 86 L HN 0.293 nan 8.230 nan 0.000 0.456 87 A N 2.290 125.201 122.820 0.151 0.000 2.515 87 A HA 0.794 5.114 4.320 0.000 0.000 0.298 87 A C -0.670 177.029 177.584 0.191 0.000 1.059 87 A CA -0.578 51.489 52.037 0.050 0.000 0.698 87 A CB 1.637 20.509 19.000 -0.213 0.000 1.289 87 A HN 0.730 nan 8.150 nan 0.000 0.404 88 A N 0.953 123.883 122.820 0.183 0.000 2.302 88 A HA 0.533 4.853 4.320 0.000 0.000 0.295 88 A C 0.118 177.880 177.584 0.296 0.000 1.235 88 A CA -0.282 51.953 52.037 0.329 0.000 0.876 88 A CB -0.421 18.883 19.000 0.505 0.000 1.133 88 A HN 0.834 nan 8.150 nan 0.000 0.533 89 Y N 2.064 122.489 120.300 0.208 0.000 2.333 89 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 89 Y C 2.029 178.034 175.900 0.174 0.000 1.144 89 Y CA 2.117 60.346 58.100 0.214 0.000 1.228 89 Y CB 0.013 38.609 38.460 0.227 0.000 0.985 89 Y HN 0.832 nan 8.280 nan 0.000 0.542 90 N N -0.224 118.697 118.700 0.368 0.000 2.238 90 N HA 0.219 4.959 4.740 0.000 0.000 0.222 90 N C 0.040 175.743 175.510 0.321 0.000 1.133 90 N CA 0.327 53.559 53.050 0.304 0.000 0.854 90 N CB -0.187 38.467 38.487 0.279 0.000 1.041 90 N HN 0.040 nan 8.380 nan 0.000 0.510 91 A N 1.337 124.297 122.820 0.234 0.000 2.477 91 A HA 0.372 4.692 4.320 0.000 0.000 0.246 91 A C 1.147 178.647 177.584 -0.139 0.000 1.078 91 A CA -0.453 51.500 52.037 -0.140 0.000 0.770 91 A CB -0.158 18.734 19.000 -0.181 0.000 1.011 91 A HN 0.517 nan 8.150 nan 0.000 0.494 92 I N 0.151 120.594 120.570 -0.212 0.000 4.081 92 I HA 0.302 4.472 4.170 0.000 0.000 0.333 92 I C 0.317 176.345 176.117 -0.148 0.000 1.413 92 I CA 0.197 61.420 61.300 -0.127 0.000 1.110 92 I CB -0.084 37.876 38.000 -0.066 0.000 1.082 92 I HN 0.455 nan 8.210 nan 0.000 0.402 93 S N 0.917 116.492 115.700 -0.208 0.000 2.588 93 S HA 0.496 4.966 4.470 0.000 0.000 0.275 93 S C -0.490 174.000 174.600 -0.183 0.000 1.130 93 S CA -0.896 57.202 58.200 -0.169 0.000 0.855 93 S CB 2.012 65.118 63.200 -0.157 0.000 1.116 93 S HN 0.378 nan 8.310 nan 0.000 0.472 94 K N 0.120 120.433 120.400 -0.144 0.000 2.219 94 K HA 0.413 4.733 4.320 0.000 0.000 0.258 94 K C -2.775 173.750 176.600 -0.124 0.000 1.008 94 K CA -1.276 54.929 56.287 -0.137 0.000 0.928 94 K CB -0.645 31.784 32.500 -0.118 0.000 0.983 94 K HN 0.320 nan 8.250 nan 0.000 0.484 95 P HA 0.052 nan 4.420 nan 0.000 0.276 95 P C -1.225 176.026 177.300 -0.082 0.000 1.253 95 P CA 0.014 63.066 63.100 -0.081 0.000 0.766 95 P CB 0.662 32.339 31.700 -0.040 0.000 0.845 96 E N 3.122 123.266 120.200 -0.094 0.000 2.044 96 E HA 0.210 4.560 4.350 0.000 0.000 0.282 96 E C -0.736 175.812 176.600 -0.087 0.000 1.031 96 E CA -0.636 55.717 56.400 -0.080 0.000 0.824 96 E CB 0.455 30.110 29.700 -0.075 0.000 1.076 96 E HN 0.150 nan 8.360 nan 0.000 0.395 97 V N 7.083 126.959 119.914 -0.063 0.000 2.455 97 V HA 0.032 4.152 4.120 0.000 0.000 0.273 97 V C 1.187 177.251 176.094 -0.050 0.000 1.045 97 V CA 0.044 62.309 62.300 -0.057 0.000 0.976 97 V CB 0.972 32.786 31.823 -0.016 0.000 0.993 97 V HN 0.795 nan 8.190 nan 0.000 0.475 98 L N 3.742 124.929 121.223 -0.060 0.000 2.477 98 L HA 0.142 4.482 4.340 0.000 0.000 0.220 98 L C 1.089 177.933 176.870 -0.042 0.000 1.106 98 L CA 0.390 55.204 54.840 -0.044 0.000 0.851 98 L CB -0.056 41.983 42.059 -0.033 0.000 0.994 98 L HN 0.824 nan 8.230 nan 0.000 0.462 99 T N -3.213 111.308 114.554 -0.055 0.000 2.942 99 T HA 0.546 4.896 4.350 0.000 0.000 0.289 99 T C -2.640 172.042 174.700 -0.030 0.000 1.044 99 T CA -2.146 59.915 62.100 -0.065 0.000 1.023 99 T CB 1.349 70.140 68.868 -0.129 0.000 1.123 99 T HN -0.276 nan 8.240 nan 0.000 0.512 100 P HA 0.143 nan 4.420 nan 0.000 0.264 100 P C -0.482 176.846 177.300 0.046 0.000 1.183 100 P CA -0.060 63.039 63.100 -0.001 0.000 0.763 100 P CB 0.150 31.840 31.700 -0.015 0.000 0.807 101 Q N 2.282 122.118 119.800 0.060 0.000 3.181 101 Q HA 0.260 4.600 4.340 0.000 0.000 0.293 101 Q C -0.506 175.531 176.000 0.061 0.000 1.406 101 Q CA -0.025 55.852 55.803 0.123 0.000 1.026 101 Q CB -0.294 28.486 28.738 0.071 0.000 1.630 101 Q HN 0.407 nan 8.270 nan 0.000 0.553 102 L N 0.487 121.780 121.223 0.117 0.000 2.365 102 L HA 0.777 5.117 4.340 0.000 0.000 0.273 102 L C -0.284 176.658 176.870 0.121 0.000 1.000 102 L CA -1.026 53.845 54.840 0.051 0.000 0.819 102 L CB 1.692 43.766 42.059 0.025 0.000 1.284 102 L HN 0.251 nan 8.230 nan 0.000 0.418 103 A N 2.378 125.217 122.820 0.032 0.000 2.306 103 A HA 0.777 5.097 4.320 0.000 0.000 0.330 103 A C -0.558 177.041 177.584 0.024 0.000 1.146 103 A CA -0.580 51.502 52.037 0.075 0.000 0.827 103 A CB 1.238 20.230 19.000 -0.012 0.000 1.178 103 A HN 0.693 nan 8.150 nan 0.000 0.490 104 R N 0.818 121.323 120.500 0.009 0.000 2.221 104 R HA 0.532 4.872 4.340 0.000 0.000 0.327 104 R C -1.347 174.935 176.300 -0.031 0.000 1.033 104 R CA 0.032 56.129 56.100 -0.006 0.000 0.887 104 R CB 0.733 31.025 30.300 -0.014 0.000 1.057 104 R HN 0.425 nan 8.270 nan 0.000 0.455 105 V N 5.653 125.583 119.914 0.027 0.000 2.448 105 V HA 0.406 4.526 4.120 0.000 0.000 0.295 105 V C -0.259 175.916 176.094 0.136 0.000 1.025 105 V CA -0.878 61.454 62.300 0.054 0.000 0.859 105 V CB 1.798 33.701 31.823 0.133 0.000 0.988 105 V HN 0.505 nan 8.190 nan 0.000 0.431 106 V N 3.742 123.648 119.914 -0.015 0.000 2.743 106 V HA 0.224 4.344 4.120 0.000 0.000 0.301 106 V C 1.553 177.361 176.094 -0.475 0.000 1.057 106 V CA 0.388 62.608 62.300 -0.132 0.000 1.006 106 V CB 1.817 33.553 31.823 -0.145 0.000 1.024 106 V HN 1.062 nan 8.190 nan 0.000 0.473 107 S N 1.235 116.373 115.700 -0.936 0.000 2.465 107 S HA -0.176 4.294 4.470 0.000 0.000 0.241 107 S C 1.081 175.159 174.600 -0.870 0.000 1.000 107 S CA 1.333 58.474 58.200 -1.765 0.000 0.964 107 S CB -0.477 61.711 63.200 -1.686 0.000 0.763 107 S HN 0.971 nan 8.310 nan 0.000 0.512 108 D N -0.156 119.957 120.400 -0.479 0.000 2.339 108 D HA 0.281 4.921 4.640 0.000 0.000 0.217 108 D C 1.354 177.541 176.300 -0.188 0.000 1.050 108 D CA 0.516 54.350 54.000 -0.277 0.000 0.856 108 D CB -0.483 40.201 40.800 -0.193 0.000 0.922 108 D HN 0.581 nan 8.370 nan 0.000 0.518 109 G N -0.156 108.528 108.800 -0.194 0.000 2.176 109 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 109 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 109 G C -0.148 174.684 174.900 -0.112 0.000 0.986 109 G CA -0.299 44.745 45.100 -0.093 0.000 0.643 109 G HN 0.286 nan 8.290 nan 0.000 0.522 110 E N 0.370 120.481 120.200 -0.148 0.000 2.316 110 E HA 0.492 4.842 4.350 0.000 0.000 0.275 110 E C 0.253 176.697 176.600 -0.259 0.000 1.029 110 E CA -0.130 56.161 56.400 -0.182 0.000 0.871 110 E CB 1.895 31.512 29.700 -0.138 0.000 1.022 110 E HN 0.300 nan 8.360 nan 0.000 0.418 111 V N 3.959 123.588 119.914 -0.475 0.000 2.495 111 V HA 0.328 4.448 4.120 0.000 0.000 0.298 111 V C -0.412 175.334 176.094 -0.581 0.000 1.031 111 V CA -1.010 60.906 62.300 -0.641 0.000 0.871 111 V CB 1.714 32.822 31.823 -1.190 0.000 0.988 111 V HN 0.426 nan 8.190 nan 0.000 0.432 112 L N 5.306 126.342 121.223 -0.311 0.000 2.319 112 L HA 0.625 4.965 4.340 0.000 0.000 0.281 112 L C -1.427 175.445 176.870 0.003 0.000 1.005 112 L CA -0.343 54.412 54.840 -0.142 0.000 0.828 112 L CB 1.238 43.255 42.059 -0.070 0.000 1.227 112 L HN 0.660 nan 8.230 nan 0.000 0.415 113 Y N 6.086 126.357 120.300 -0.048 0.000 2.331 113 Y HA 0.628 5.178 4.550 0.000 0.000 0.334 113 Y C -0.868 175.073 175.900 0.069 0.000 0.960 113 Y CA -1.309 56.823 58.100 0.055 0.000 1.130 113 Y CB 1.791 40.386 38.460 0.226 0.000 1.164 113 Y HN 0.735 nan 8.280 nan 0.000 0.458 114 M N 10.352 129.756 119.600 -0.326 0.000 2.353 114 M HA 0.384 4.864 4.480 0.000 0.000 0.218 114 M C -2.896 173.135 176.300 -0.449 0.000 1.044 114 M CA -1.697 53.409 55.300 -0.323 0.000 0.615 114 M CB 0.727 33.217 32.600 -0.184 0.000 1.531 114 M HN 0.345 nan 8.290 nan 0.000 0.378 115 P HA 0.139 nan 4.420 nan 0.000 0.275 115 P C -0.627 176.533 177.300 -0.234 0.000 1.228 115 P CA -0.063 62.783 63.100 -0.424 0.000 0.786 115 P CB 1.386 32.818 31.700 -0.447 0.000 0.927 116 S N 2.249 117.839 115.700 -0.183 0.000 2.499 116 S HA 0.397 4.867 4.470 0.000 0.000 0.275 116 S C -0.070 174.452 174.600 -0.130 0.000 1.257 116 S CA -0.584 57.614 58.200 -0.005 0.000 1.050 116 S CB -0.734 62.511 63.200 0.075 0.000 0.937 116 S HN 0.248 nan 8.310 nan 0.000 0.490 117 I N 4.891 125.274 120.570 -0.311 0.000 2.465 117 I HA 0.459 4.629 4.170 0.000 0.000 0.291 117 I C 0.177 176.000 176.117 -0.490 0.000 1.014 117 I CA -0.721 60.311 61.300 -0.446 0.000 1.093 117 I CB 1.876 39.520 38.000 -0.593 0.000 1.267 117 I HN 0.498 nan 8.210 nan 0.000 0.431 118 R N 5.908 126.255 120.500 -0.255 0.000 2.338 118 R HA 0.564 4.904 4.340 0.000 0.000 0.317 118 R C -1.108 175.118 176.300 -0.124 0.000 0.968 118 R CA -0.329 55.677 56.100 -0.157 0.000 0.849 118 R CB 1.511 31.764 30.300 -0.080 0.000 1.128 118 R HN 0.710 nan 8.270 nan 0.000 0.448 119 Q N 2.951 122.719 119.800 -0.053 0.000 2.426 119 Q HA 0.334 4.674 4.340 0.000 0.000 0.278 119 Q C -1.485 174.385 176.000 -0.217 0.000 1.007 119 Q CA -0.838 54.876 55.803 -0.148 0.000 0.850 119 Q CB 2.111 30.769 28.738 -0.133 0.000 1.427 119 Q HN 0.565 nan 8.270 nan 0.000 0.391 120 R N 1.335 121.598 120.500 -0.395 0.000 2.540 120 R HA 0.638 4.978 4.340 0.000 0.000 0.287 120 R C -1.182 174.756 176.300 -0.605 0.000 0.980 120 R CA -0.126 55.801 56.100 -0.288 0.000 0.966 120 R CB 1.025 31.239 30.300 -0.143 0.000 1.106 120 R HN 0.360 nan 8.270 nan 0.000 0.480 121 F N -0.628 119.356 119.950 0.056 0.000 2.576 121 F HA 0.310 4.837 4.527 0.000 0.000 0.313 121 F C 0.221 176.050 175.800 0.049 0.000 1.078 121 F CA -0.813 57.223 58.000 0.060 0.000 0.921 121 F CB 2.270 41.314 39.000 0.074 0.000 1.232 121 F HN 0.289 nan 8.300 nan 0.000 0.459 122 S N 2.345 118.192 115.700 0.243 0.000 2.430 122 S HA 0.752 5.222 4.470 0.000 0.000 0.289 122 S C -0.646 174.057 174.600 0.173 0.000 1.143 122 S CA -0.261 58.037 58.200 0.163 0.000 1.067 122 S CB -0.314 62.957 63.200 0.118 0.000 0.964 122 S HN 0.894 nan 8.310 nan 0.000 0.485 123 c N 2.537 121.218 118.600 0.135 0.000 3.259 123 c HA 0.549 5.119 4.570 0.000 0.000 0.344 123 c C -0.885 173.254 174.090 0.081 0.000 1.401 123 c CA -1.032 55.359 56.329 0.103 0.000 1.219 123 c CB 0.429 42.996 42.510 0.096 0.000 1.521 123 c HN 0.632 nan 8.230 nan 0.000 0.455 124 D N 0.853 121.287 120.400 0.058 0.000 2.348 124 D HA 0.328 4.968 4.640 0.000 0.000 0.259 124 D C 0.908 177.227 176.300 0.032 0.000 1.296 124 D CA 0.264 54.285 54.000 0.035 0.000 0.931 124 D CB 0.961 41.769 40.800 0.013 0.000 1.067 124 D HN 0.465 nan 8.370 nan 0.000 0.503 125 V N 2.635 122.570 119.914 0.034 0.000 3.608 125 V HA -0.037 4.083 4.120 0.000 0.000 0.269 125 V C 1.086 177.150 176.094 -0.049 0.000 1.245 125 V CA 0.350 62.660 62.300 0.016 0.000 1.138 125 V CB -0.591 31.274 31.823 0.070 0.000 0.841 125 V HN 0.617 nan 8.190 nan 0.000 0.451 126 S N 1.231 116.909 115.700 -0.035 0.000 2.552 126 S HA 0.368 4.838 4.470 0.000 0.000 0.289 126 S C 1.331 175.881 174.600 -0.083 0.000 1.304 126 S CA 0.470 58.645 58.200 -0.043 0.000 1.063 126 S CB 0.694 63.879 63.200 -0.026 0.000 0.848 126 S HN 1.327 nan 8.310 nan 0.000 0.499 127 G N 1.231 109.986 108.800 -0.076 0.000 2.159 127 G HA2 -0.296 3.664 3.960 0.000 0.000 0.256 127 G HA3 -0.296 3.664 3.960 0.000 0.000 0.256 127 G C 0.592 175.407 174.900 -0.141 0.000 0.977 127 G CA 0.178 45.221 45.100 -0.095 0.000 0.652 127 G HN 1.469 nan 8.290 nan 0.000 0.531 128 V N 0.242 120.057 119.914 -0.166 0.000 2.688 128 V HA -0.005 4.115 4.120 0.000 0.000 0.256 128 V C 1.757 177.798 176.094 -0.087 0.000 1.084 128 V CA 2.944 65.107 62.300 -0.228 0.000 1.103 128 V CB 0.043 31.758 31.823 -0.179 0.000 0.688 128 V HN 0.440 nan 8.190 nan 0.000 0.480 129 D N -0.241 120.133 120.400 -0.044 0.000 2.463 129 D HA 0.157 4.797 4.640 0.000 0.000 0.224 129 D C 0.495 176.774 176.300 -0.034 0.000 1.174 129 D CA 0.476 54.463 54.000 -0.020 0.000 0.829 129 D CB 0.037 40.837 40.800 -0.000 0.000 0.993 129 D HN 0.672 nan 8.370 nan 0.000 0.497 130 T N -3.614 110.907 114.554 -0.053 0.000 2.950 130 T HA 0.280 4.630 4.350 0.000 0.000 0.288 130 T C 1.251 175.920 174.700 -0.051 0.000 1.035 130 T CA -0.745 61.326 62.100 -0.048 0.000 1.028 130 T CB 1.930 70.768 68.868 -0.050 0.000 1.109 130 T HN -0.024 nan 8.240 nan 0.000 0.514 131 E N 0.815 120.991 120.200 -0.041 0.000 2.114 131 E HA -0.251 4.099 4.350 0.000 0.000 0.199 131 E C 1.847 178.418 176.600 -0.047 0.000 1.008 131 E CA 2.085 58.462 56.400 -0.038 0.000 0.810 131 E CB -0.315 29.367 29.700 -0.030 0.000 0.739 131 E HN 0.751 nan 8.360 nan 0.000 0.456 132 S N -0.741 114.926 115.700 -0.055 0.000 2.501 132 S HA 0.271 4.741 4.470 0.000 0.000 0.220 132 S C 1.069 175.614 174.600 -0.092 0.000 0.997 132 S CA 0.166 58.329 58.200 -0.063 0.000 0.919 132 S CB 0.142 63.309 63.200 -0.054 0.000 0.778 132 S HN 0.650 nan 8.310 nan 0.000 0.523 133 G N 1.155 109.885 108.800 -0.116 0.000 2.796 133 G HA2 0.218 4.178 3.960 0.000 0.000 0.226 133 G HA3 0.218 4.178 3.960 0.000 0.000 0.226 133 G C -0.159 174.591 174.900 -0.249 0.000 1.381 133 G CA -0.602 44.380 45.100 -0.197 0.000 0.867 133 G HN 1.287 nan 8.290 nan 0.000 0.552 134 A N -0.893 121.657 122.820 -0.450 0.000 2.295 134 A HA 0.867 5.187 4.320 0.000 0.000 0.318 134 A C 0.429 177.843 177.584 -0.283 0.000 1.134 134 A CA 0.650 52.440 52.037 -0.412 0.000 0.827 134 A CB 1.174 19.811 19.000 -0.605 0.000 1.136 134 A HN 1.600 nan 8.150 nan 0.000 0.493 135 T N 1.257 115.738 114.554 -0.122 0.000 2.864 135 T HA 0.340 4.690 4.350 0.000 0.000 0.310 135 T C -0.721 173.988 174.700 0.016 0.000 1.040 135 T CA -0.198 61.882 62.100 -0.034 0.000 0.977 135 T CB 0.392 69.235 68.868 -0.043 0.000 0.976 135 T HN 0.764 nan 8.240 nan 0.000 0.459 136 c N 5.181 123.828 118.600 0.079 0.000 2.285 136 c HA 0.594 5.164 4.570 0.000 0.000 0.335 136 c C 0.502 174.566 174.090 -0.043 0.000 1.267 136 c CA -0.757 55.600 56.329 0.047 0.000 1.762 136 c CB -0.633 41.931 42.510 0.090 0.000 2.365 136 c HN 0.879 nan 8.230 nan 0.000 0.527 137 R N 5.100 125.580 120.500 -0.034 0.000 2.265 137 R HA 0.655 4.995 4.340 0.000 0.000 0.319 137 R C -0.957 175.293 176.300 -0.085 0.000 1.006 137 R CA -0.326 55.743 56.100 -0.052 0.000 0.880 137 R CB 0.717 31.006 30.300 -0.018 0.000 1.077 137 R HN 0.781 nan 8.270 nan 0.000 0.454 138 I N 3.910 124.395 120.570 -0.142 0.000 2.362 138 I HA 0.262 4.432 4.170 0.000 0.000 0.289 138 I C -0.189 175.884 176.117 -0.074 0.000 0.994 138 I CA -0.516 60.662 61.300 -0.203 0.000 1.158 138 I CB 1.737 39.446 38.000 -0.485 0.000 1.315 138 I HN 0.351 nan 8.210 nan 0.000 0.451 139 K N 7.899 128.319 120.400 0.034 0.000 2.265 139 K HA 0.655 4.975 4.320 0.000 0.000 0.267 139 K C -1.341 175.369 176.600 0.184 0.000 0.994 139 K CA -0.410 55.916 56.287 0.064 0.000 0.860 139 K CB 1.088 33.605 32.500 0.029 0.000 1.099 139 K HN 0.589 nan 8.250 nan 0.000 0.448 140 I N 3.401 124.058 120.570 0.144 0.000 2.466 140 I HA 0.470 4.640 4.170 0.000 0.000 0.289 140 I C -0.027 176.238 176.117 0.247 0.000 1.026 140 I CA -0.728 60.709 61.300 0.230 0.000 1.078 140 I CB 2.197 40.275 38.000 0.130 0.000 1.249 140 I HN 0.840 nan 8.210 nan 0.000 0.429 141 G N 2.713 111.756 108.800 0.405 0.000 2.682 141 G HA2 0.392 4.352 3.960 0.000 0.000 0.290 141 G HA3 0.392 4.352 3.960 0.000 0.000 0.290 141 G C -1.363 173.783 174.900 0.410 0.000 1.425 141 G CA -0.538 44.793 45.100 0.385 0.000 0.807 141 G HN 0.443 nan 8.290 nan 0.000 0.482 142 S N -0.249 115.667 115.700 0.359 0.000 2.533 142 S HA 0.059 4.529 4.470 0.000 0.000 0.282 142 S C 1.038 175.870 174.600 0.386 0.000 1.304 142 S CA -0.289 58.121 58.200 0.350 0.000 1.063 142 S CB 0.198 63.616 63.200 0.364 0.000 0.881 142 S HN 0.576 nan 8.310 nan 0.000 0.493 143 W N 3.845 125.192 121.300 0.079 0.000 2.388 143 W HA -0.105 4.555 4.660 0.000 0.000 0.294 143 W C 1.606 178.079 176.519 -0.077 0.000 1.212 143 W CA 1.600 58.903 57.345 -0.071 0.000 1.271 143 W CB -0.155 29.225 29.460 -0.134 0.000 1.126 143 W HN 0.912 nan 8.180 nan 0.000 0.535 144 T N -4.242 110.356 114.554 0.073 0.000 3.058 144 T HA 0.177 4.527 4.350 0.000 0.000 0.278 144 T C -0.078 174.615 174.700 -0.012 0.000 0.974 144 T CA -0.199 61.868 62.100 -0.055 0.000 0.893 144 T CB -0.379 68.425 68.868 -0.106 0.000 1.138 144 T HN -0.085 nan 8.240 nan 0.000 0.529 145 H N 2.843 122.076 119.070 0.271 0.000 2.504 145 H HA 0.399 4.955 4.556 0.000 0.000 0.322 145 H C 0.139 175.528 175.328 0.103 0.000 1.055 145 H CA -0.560 55.555 56.048 0.112 0.000 1.231 145 H CB 1.062 30.874 29.762 0.084 0.000 1.417 145 H HN 0.615 nan 8.280 nan 0.000 0.472 146 H N -0.176 118.886 119.070 -0.014 0.000 2.408 146 H HA 0.081 4.637 4.556 0.000 0.000 0.352 146 H C 1.346 176.577 175.328 -0.161 0.000 1.607 146 H CA -0.188 55.561 56.048 -0.497 0.000 1.445 146 H CB 0.409 29.703 29.762 -0.781 0.000 1.664 146 H HN 0.429 nan 8.280 nan 0.000 0.605 147 S N -0.695 115.048 115.700 0.072 0.000 2.442 147 S HA -0.152 4.318 4.470 0.000 0.000 0.236 147 S C 1.550 176.215 174.600 0.108 0.000 1.007 147 S CA 0.908 59.152 58.200 0.074 0.000 0.965 147 S CB -0.363 62.848 63.200 0.018 0.000 0.773 147 S HN 0.665 nan 8.310 nan 0.000 0.504 148 R N 0.511 121.156 120.500 0.242 0.000 2.297 148 R HA 0.246 4.586 4.340 0.000 0.000 0.197 148 R C 1.681 178.007 176.300 0.044 0.000 0.943 148 R CA 0.768 56.956 56.100 0.147 0.000 1.038 148 R CB 0.038 30.461 30.300 0.205 0.000 0.957 148 R HN 0.617 nan 8.270 nan 0.000 0.484 149 E N -0.296 119.878 120.200 -0.043 0.000 2.306 149 E HA 0.230 4.580 4.350 0.000 0.000 0.201 149 E C 0.090 176.642 176.600 -0.081 0.000 0.874 149 E CA 0.336 56.672 56.400 -0.108 0.000 0.972 149 E CB 0.922 30.526 29.700 -0.161 0.000 0.957 149 E HN 0.048 nan 8.360 nan 0.000 0.492 150 I N 1.461 122.031 120.570 0.001 0.000 2.533 150 I HA 0.174 4.344 4.170 0.000 0.000 0.290 150 I C -0.745 175.421 176.117 0.083 0.000 1.056 150 I CA -0.762 60.569 61.300 0.051 0.000 1.057 150 I CB 2.169 40.238 38.000 0.115 0.000 1.240 150 I HN -0.038 nan 8.210 nan 0.000 0.423 151 S N 5.746 121.494 115.700 0.080 0.000 2.501 151 S HA 0.791 5.261 4.470 0.000 0.000 0.301 151 S C -0.554 174.107 174.600 0.103 0.000 1.096 151 S CA -0.661 57.590 58.200 0.085 0.000 1.063 151 S CB 1.897 65.136 63.200 0.064 0.000 1.042 151 S HN 0.444 nan 8.310 nan 0.000 0.494 152 V N -0.295 119.681 119.914 0.103 0.000 2.459 152 V HA 0.771 4.891 4.120 0.000 0.000 0.295 152 V C -1.254 174.890 176.094 0.083 0.000 1.029 152 V CA -0.634 61.729 62.300 0.105 0.000 0.874 152 V CB 1.359 33.253 31.823 0.117 0.000 0.985 152 V HN 0.862 nan 8.190 nan 0.000 0.438 153 D N 4.531 124.981 120.400 0.082 0.000 2.738 153 D HA 0.541 5.181 4.640 0.000 0.000 0.237 153 D C -2.946 173.392 176.300 0.063 0.000 1.123 153 D CA -1.190 52.849 54.000 0.065 0.000 0.856 153 D CB 2.930 43.768 40.800 0.063 0.000 1.552 153 D HN 0.471 nan 8.370 nan 0.000 0.480 154 P HA 0.061 nan 4.420 nan 0.000 0.271 154 P C -0.155 177.173 177.300 0.047 0.000 1.216 154 P CA -0.185 62.941 63.100 0.042 0.000 0.776 154 P CB 0.255 31.972 31.700 0.029 0.000 0.881 155 T N 2.292 116.877 114.554 0.051 0.000 2.903 155 T HA -0.017 4.333 4.350 0.000 0.000 0.299 155 T C 1.668 176.395 174.700 0.044 0.000 1.041 155 T CA 0.878 63.010 62.100 0.054 0.000 1.138 155 T CB -0.411 68.492 68.868 0.058 0.000 1.040 155 T HN 0.527 nan 8.240 nan 0.000 0.524 156 T N 0.295 114.875 114.554 0.043 0.000 3.007 156 T HA -0.043 4.307 4.350 0.000 0.000 0.270 156 T C 0.502 175.220 174.700 0.031 0.000 1.107 156 T CA 0.542 62.663 62.100 0.034 0.000 1.118 156 T CB -0.299 68.588 68.868 0.032 0.000 0.889 156 T HN 0.799 nan 8.240 nan 0.000 0.506 157 E N 1.404 121.625 120.200 0.035 0.000 2.191 157 E HA 0.477 4.827 4.350 0.000 0.000 0.278 157 E C -0.881 175.739 176.600 0.034 0.000 0.972 157 E CA -1.124 55.296 56.400 0.033 0.000 0.804 157 E CB 0.632 30.355 29.700 0.038 0.000 1.110 157 E HN -0.085 nan 8.360 nan 0.000 0.394 158 N N 1.321 120.036 118.700 0.027 0.000 2.514 158 N HA 0.234 4.974 4.740 0.000 0.000 0.277 158 N C -1.101 174.424 175.510 0.025 0.000 1.126 158 N CA -0.028 53.035 53.050 0.023 0.000 0.978 158 N CB 1.311 39.806 38.487 0.014 0.000 1.106 158 N HN 0.419 nan 8.380 nan 0.000 0.461 159 S N 0.319 116.034 115.700 0.025 0.000 2.599 159 S HA 0.212 4.682 4.470 0.000 0.000 0.287 159 S C -0.885 173.711 174.600 -0.006 0.000 1.105 159 S CA -0.889 57.323 58.200 0.020 0.000 0.899 159 S CB 1.993 65.224 63.200 0.052 0.000 1.100 159 S HN 0.484 nan 8.310 nan 0.000 0.482 160 D N 0.865 121.240 120.400 -0.041 0.000 2.425 160 D HA 0.123 4.763 4.640 0.000 0.000 0.247 160 D C 0.196 176.450 176.300 -0.077 0.000 1.147 160 D CA 0.110 54.068 54.000 -0.070 0.000 0.879 160 D CB 0.779 41.513 40.800 -0.109 0.000 1.179 160 D HN 0.342 nan 8.370 nan 0.000 0.456 161 D N 1.498 121.867 120.400 -0.052 0.000 2.120 161 D HA -0.087 4.553 4.640 0.000 0.000 0.202 161 D C 0.985 177.266 176.300 -0.032 0.000 0.972 161 D CA 0.844 54.827 54.000 -0.029 0.000 0.837 161 D CB -0.055 40.720 40.800 -0.043 0.000 0.989 161 D HN 0.226 nan 8.370 nan 0.000 0.469 162 S N 0.612 116.283 115.700 -0.048 0.000 2.677 162 S HA 0.013 4.483 4.470 0.000 0.000 0.246 162 S C 1.331 175.894 174.600 -0.061 0.000 1.005 162 S CA -0.131 58.076 58.200 0.011 0.000 1.062 162 S CB 0.402 63.610 63.200 0.014 0.000 0.778 162 S HN 0.164 nan 8.310 nan 0.000 0.461 163 E N 0.984 121.060 120.200 -0.208 0.000 2.046 163 E HA -0.093 4.257 4.350 0.000 0.000 0.190 163 E C 0.422 176.688 176.600 -0.556 0.000 0.982 163 E CA 1.538 57.654 56.400 -0.473 0.000 0.800 163 E CB -0.053 29.201 29.700 -0.743 0.000 0.756 163 E HN 0.605 nan 8.360 nan 0.000 0.449 164 Y N -1.273 119.001 120.300 -0.043 0.000 2.481 164 Y HA 0.279 4.829 4.550 0.000 0.000 0.247 164 Y C -0.170 175.655 175.900 -0.125 0.000 1.151 164 Y CA -0.967 57.039 58.100 -0.157 0.000 1.238 164 Y CB -0.221 37.965 38.460 -0.456 0.000 1.179 164 Y HN -0.054 nan 8.280 nan 0.000 0.524 165 F N 1.503 121.413 119.950 -0.067 0.000 2.495 165 F HA 0.241 4.768 4.527 0.000 0.000 0.365 165 F C 1.016 176.791 175.800 -0.042 0.000 1.090 165 F CA -0.615 57.361 58.000 -0.041 0.000 1.235 165 F CB 0.664 39.654 39.000 -0.016 0.000 1.119 165 F HN -0.149 nan 8.300 nan 0.000 0.562 166 S N 5.009 120.305 115.700 -0.673 0.000 2.525 166 S HA -0.016 4.454 4.470 0.000 0.000 0.285 166 S C 1.109 175.490 174.600 -0.366 0.000 1.283 166 S CA -0.138 57.794 58.200 -0.446 0.000 1.072 166 S CB 0.391 63.354 63.200 -0.394 0.000 0.867 166 S HN 0.836 nan 8.310 nan 0.000 0.492 167 Q N 3.868 123.445 119.800 -0.371 0.000 2.488 167 Q HA -0.089 4.251 4.340 0.000 0.000 0.211 167 Q C 0.137 175.910 176.000 -0.379 0.000 0.967 167 Q CA 1.326 56.903 55.803 -0.376 0.000 0.926 167 Q CB -0.254 28.186 28.738 -0.497 0.000 0.992 167 Q HN 0.910 nan 8.270 nan 0.000 0.506 168 Y N 0.460 120.733 120.300 -0.046 0.000 2.449 168 Y HA 0.294 4.844 4.550 0.000 0.000 0.254 168 Y C 1.090 176.974 175.900 -0.027 0.000 1.140 168 Y CA -0.674 57.408 58.100 -0.029 0.000 1.272 168 Y CB 0.335 38.776 38.460 -0.030 0.000 1.114 168 Y HN 0.022 nan 8.280 nan 0.000 0.525 169 S N 0.696 116.420 115.700 0.039 0.000 2.559 169 S HA -0.025 4.445 4.470 0.000 0.000 0.282 169 S C 1.565 176.239 174.600 0.124 0.000 1.336 169 S CA -0.216 58.035 58.200 0.086 0.000 1.037 169 S CB 0.660 63.880 63.200 0.034 0.000 0.853 169 S HN 0.449 nan 8.310 nan 0.000 0.523 170 R N 1.128 121.684 120.500 0.093 0.000 2.275 170 R HA 0.136 4.476 4.340 0.000 0.000 0.199 170 R C -0.458 175.604 176.300 -0.398 0.000 0.989 170 R CA 0.539 56.523 56.100 -0.193 0.000 1.016 170 R CB 0.088 30.159 30.300 -0.382 0.000 0.918 170 R HN 0.527 nan 8.270 nan 0.000 0.473 171 F N 0.142 120.233 119.950 0.235 0.000 2.575 171 F HA 0.278 4.805 4.527 0.000 0.000 0.330 171 F C 0.075 176.062 175.800 0.312 0.000 1.056 171 F CA -1.078 57.090 58.000 0.279 0.000 0.964 171 F CB 1.415 40.627 39.000 0.354 0.000 1.258 171 F HN -0.091 nan 8.300 nan 0.000 0.484 172 E N 0.757 121.161 120.200 0.340 0.000 2.317 172 E HA 0.618 4.968 4.350 0.000 0.000 0.270 172 E C -1.586 174.980 176.600 -0.056 0.000 0.885 172 E CA -0.797 55.678 56.400 0.124 0.000 0.760 172 E CB 2.547 32.301 29.700 0.090 0.000 1.227 172 E HN 0.500 nan 8.360 nan 0.000 0.434 173 I N 3.247 123.637 120.570 -0.299 0.000 2.331 173 I HA 0.115 4.285 4.170 0.000 0.000 0.292 173 I C 0.826 176.854 176.117 -0.148 0.000 0.998 173 I CA -0.500 60.617 61.300 -0.306 0.000 1.267 173 I CB 1.049 38.725 38.000 -0.539 0.000 1.386 173 I HN 0.598 nan 8.210 nan 0.000 0.476 174 L N 3.970 125.137 121.223 -0.093 0.000 2.253 174 L HA 0.261 4.601 4.340 0.000 0.000 0.205 174 L C 0.107 176.936 176.870 -0.068 0.000 1.078 174 L CA 0.746 55.546 54.840 -0.066 0.000 0.805 174 L CB 0.040 42.068 42.059 -0.053 0.000 0.963 174 L HN 0.602 nan 8.230 nan 0.000 0.459 175 D N -1.542 118.810 120.400 -0.079 0.000 2.706 175 D HA 0.341 4.981 4.640 0.000 0.000 0.227 175 D C -1.534 174.723 176.300 -0.072 0.000 1.233 175 D CA -0.108 53.853 54.000 -0.064 0.000 0.768 175 D CB 2.781 43.553 40.800 -0.047 0.000 1.490 175 D HN -0.348 nan 8.370 nan 0.000 0.458 176 V N 2.086 121.975 119.914 -0.043 0.000 2.483 176 V HA 0.661 4.781 4.120 0.000 0.000 0.297 176 V C 0.018 176.112 176.094 -0.000 0.000 1.027 176 V CA -0.617 61.673 62.300 -0.016 0.000 0.855 176 V CB 1.647 33.502 31.823 0.052 0.000 0.995 176 V HN 0.703 nan 8.190 nan 0.000 0.424 177 T N 2.016 116.568 114.554 -0.004 0.000 2.863 177 T HA 0.769 5.119 4.350 0.000 0.000 0.285 177 T C -0.776 173.926 174.700 0.004 0.000 1.009 177 T CA -0.829 61.271 62.100 -0.001 0.000 0.989 177 T CB 2.132 70.995 68.868 -0.010 0.000 1.004 177 T HN 0.569 nan 8.240 nan 0.000 0.455 178 Q N 1.070 120.873 119.800 0.006 0.000 2.345 178 Q HA 0.629 4.969 4.340 0.000 0.000 0.268 178 Q C -0.876 175.126 176.000 0.003 0.000 1.054 178 Q CA -1.112 54.694 55.803 0.005 0.000 0.835 178 Q CB 2.702 31.446 28.738 0.009 0.000 1.339 178 Q HN 0.852 nan 8.270 nan 0.000 0.447 179 K N 0.317 120.717 120.400 0.001 0.000 2.527 179 K HA 0.504 4.824 4.320 0.000 0.000 0.260 179 K C -1.530 175.072 176.600 0.004 0.000 0.937 179 K CA -1.026 55.262 56.287 0.002 0.000 0.826 179 K CB 1.843 34.341 32.500 -0.004 0.000 1.359 179 K HN 0.472 nan 8.250 nan 0.000 0.434 180 K N 1.977 122.382 120.400 0.008 0.000 2.118 180 K HA 0.456 4.776 4.320 0.000 0.000 0.254 180 K C -0.723 175.880 176.600 0.004 0.000 0.961 180 K CA -0.800 55.495 56.287 0.013 0.000 0.876 180 K CB 1.162 33.676 32.500 0.025 0.000 1.077 180 K HN 0.612 nan 8.250 nan 0.000 0.440 181 N N 0.097 118.799 118.700 0.003 0.000 2.571 181 N HA 0.235 4.975 4.740 0.000 0.000 0.273 181 N C -1.531 173.978 175.510 -0.001 0.000 1.340 181 N CA -0.893 52.151 53.050 -0.010 0.000 0.789 181 N CB 2.207 40.676 38.487 -0.030 0.000 1.514 181 N HN 0.576 nan 8.380 nan 0.000 0.499 182 S N 0.624 116.314 115.700 -0.016 0.000 2.756 182 S HA 0.550 5.020 4.470 0.000 0.000 0.303 182 S C -1.024 173.543 174.600 -0.056 0.000 1.135 182 S CA -0.500 57.693 58.200 -0.012 0.000 1.066 182 S CB 0.372 63.563 63.200 -0.015 0.000 1.008 182 S HN 0.259 nan 8.310 nan 0.000 0.482 183 V N 3.928 123.797 119.914 -0.075 0.000 2.628 183 V HA 0.577 4.697 4.120 0.000 0.000 0.306 183 V C -0.016 175.890 176.094 -0.314 0.000 1.045 183 V CA -0.736 61.417 62.300 -0.244 0.000 0.905 183 V CB 2.224 33.809 31.823 -0.398 0.000 0.997 183 V HN 0.801 nan 8.190 nan 0.000 0.436 184 T N 4.011 118.356 114.554 -0.348 0.000 2.770 184 T HA 0.558 4.908 4.350 0.000 0.000 0.297 184 T C -0.671 173.807 174.700 -0.369 0.000 0.997 184 T CA -0.092 61.873 62.100 -0.226 0.000 0.949 184 T CB 0.082 68.888 68.868 -0.104 0.000 0.941 184 T HN 0.402 nan 8.240 nan 0.000 0.457 185 Y N 0.842 121.195 120.300 0.087 0.000 2.307 185 Y HA 0.224 4.774 4.550 0.000 0.000 0.324 185 Y C 1.940 177.851 175.900 0.019 0.000 1.238 185 Y CA -0.640 57.473 58.100 0.021 0.000 1.280 185 Y CB 0.852 39.276 38.460 -0.060 0.000 1.248 185 Y HN 0.558 nan 8.280 nan 0.000 0.508 186 S N -0.038 115.761 115.700 0.166 0.000 2.481 186 S HA -0.170 4.300 4.470 0.000 0.000 0.231 186 S C 1.925 176.570 174.600 0.076 0.000 0.996 186 S CA 1.009 59.263 58.200 0.090 0.000 0.942 186 S CB -0.614 62.627 63.200 0.068 0.000 0.768 186 S HN 0.936 nan 8.310 nan 0.000 0.520 187 C N 0.695 120.045 119.300 0.083 0.000 2.453 187 C HA 0.116 4.576 4.460 0.000 0.000 0.277 187 C C 1.227 176.252 174.990 0.058 0.000 1.262 187 C CA -0.987 58.055 59.018 0.039 0.000 1.718 187 C CB -1.547 26.178 27.740 -0.024 0.000 2.031 187 C HN 0.521 nan 8.230 nan 0.000 0.480 188 C N 0.496 119.862 119.300 0.109 0.000 2.707 188 C HA 0.584 5.044 4.460 0.000 0.000 0.313 188 C C -1.280 173.782 174.990 0.121 0.000 1.209 188 C CA -0.723 58.376 59.018 0.135 0.000 1.635 188 C CB 1.245 29.126 27.740 0.235 0.000 2.206 188 C HN 0.377 nan 8.230 nan 0.000 0.485 189 P HA 0.057 nan 4.420 nan 0.000 0.240 189 P C 0.105 177.383 177.300 -0.037 0.000 1.190 189 P CA 1.047 64.153 63.100 0.009 0.000 0.781 189 P CB 0.399 32.089 31.700 -0.017 0.000 0.931 190 E N 0.211 120.376 120.200 -0.059 0.000 2.250 190 E HA 0.510 4.860 4.350 0.000 0.000 0.269 190 E C -0.175 176.306 176.600 -0.198 0.000 1.018 190 E CA -0.858 55.396 56.400 -0.243 0.000 0.873 190 E CB 1.719 31.067 29.700 -0.587 0.000 1.134 190 E HN -0.037 nan 8.360 nan 0.000 0.403 191 A N 2.158 124.840 122.820 -0.230 0.000 2.363 191 A HA 0.417 4.737 4.320 0.000 0.000 0.270 191 A C -1.168 176.287 177.584 -0.216 0.000 1.121 191 A CA -0.207 51.754 52.037 -0.128 0.000 0.800 191 A CB 0.030 18.978 19.000 -0.087 0.000 1.052 191 A HN 0.477 nan 8.150 nan 0.000 0.493 192 Y N 0.771 121.120 120.300 0.082 0.000 2.377 192 Y HA 0.377 4.928 4.550 0.000 0.000 0.339 192 Y C 0.557 176.524 175.900 0.111 0.000 1.011 192 Y CA -0.420 57.779 58.100 0.165 0.000 1.093 192 Y CB 1.618 40.258 38.460 0.300 0.000 1.201 192 Y HN 0.695 nan 8.280 nan 0.000 0.455 193 E N 2.302 122.646 120.200 0.240 0.000 2.266 193 E HA 0.321 4.671 4.350 0.000 0.000 0.277 193 E C -1.250 175.444 176.600 0.158 0.000 1.018 193 E CA -0.626 55.862 56.400 0.147 0.000 0.840 193 E CB 1.185 30.951 29.700 0.112 0.000 1.082 193 E HN 0.683 nan 8.360 nan 0.000 0.395 194 D N -0.848 119.601 120.400 0.082 0.000 2.552 194 D HA 0.404 5.044 4.640 0.000 0.000 0.239 194 D C -1.280 175.044 176.300 0.041 0.000 1.139 194 D CA -0.777 53.260 54.000 0.061 0.000 0.914 194 D CB 1.172 41.944 40.800 -0.047 0.000 1.461 194 D HN 0.099 nan 8.370 nan 0.000 0.462 195 V N 0.555 120.496 119.914 0.046 0.000 2.398 195 V HA 0.329 4.449 4.120 0.000 0.000 0.286 195 V C -0.241 175.856 176.094 0.005 0.000 1.026 195 V CA -0.684 61.631 62.300 0.025 0.000 0.868 195 V CB 1.270 33.112 31.823 0.032 0.000 0.982 195 V HN 0.533 nan 8.190 nan 0.000 0.443 196 E N 3.281 123.476 120.200 -0.008 0.000 2.115 196 E HA 0.417 4.767 4.350 0.000 0.000 0.282 196 E C -1.072 175.515 176.600 -0.021 0.000 0.987 196 E CA -0.348 56.040 56.400 -0.019 0.000 0.797 196 E CB 1.827 31.515 29.700 -0.020 0.000 1.086 196 E HN 0.475 nan 8.360 nan 0.000 0.397 197 V N 3.288 123.180 119.914 -0.037 0.000 2.350 197 V HA 0.161 4.282 4.120 0.000 0.000 0.276 197 V C -0.092 175.982 176.094 -0.032 0.000 1.028 197 V CA -0.524 61.762 62.300 -0.023 0.000 0.860 197 V CB 1.472 33.279 31.823 -0.028 0.000 0.990 197 V HN 0.571 nan 8.190 nan 0.000 0.453 198 S N 5.764 121.448 115.700 -0.026 0.000 2.420 198 S HA 0.504 4.974 4.470 0.000 0.000 0.313 198 S C -0.434 174.120 174.600 -0.077 0.000 1.079 198 S CA -0.334 57.838 58.200 -0.047 0.000 1.104 198 S CB 0.849 64.029 63.200 -0.033 0.000 0.969 198 S HN 0.569 nan 8.310 nan 0.000 0.471 199 L N 5.215 126.351 121.223 -0.145 0.000 2.262 199 L HA 0.407 4.747 4.340 0.000 0.000 0.288 199 L C -0.057 176.782 176.870 -0.052 0.000 1.035 199 L CA -0.036 54.646 54.840 -0.264 0.000 0.820 199 L CB 0.455 42.120 42.059 -0.657 0.000 1.204 199 L HN 0.602 nan 8.230 nan 0.000 0.424 200 N N 5.542 124.212 118.700 -0.050 0.000 2.439 200 N HA 0.449 5.189 4.740 0.000 0.000 0.249 200 N C -1.402 174.131 175.510 0.038 0.000 1.003 200 N CA -0.403 52.640 53.050 -0.011 0.000 0.942 200 N CB 0.614 39.069 38.487 -0.053 0.000 1.115 200 N HN 0.507 nan 8.380 nan 0.000 0.505 201 F N 1.770 121.619 119.950 -0.168 0.000 2.662 201 F HA 0.668 5.195 4.527 0.000 0.000 0.312 201 F C -1.137 174.646 175.800 -0.028 0.000 1.113 201 F CA -1.168 56.745 58.000 -0.145 0.000 0.951 201 F CB 1.082 39.945 39.000 -0.229 0.000 1.344 201 F HN 0.425 nan 8.300 nan 0.000 0.462 202 R N 1.006 121.548 120.500 0.071 0.000 2.733 202 R HA 0.532 4.872 4.340 0.000 0.000 0.272 202 R C -1.972 174.481 176.300 0.255 0.000 1.029 202 R CA -1.256 54.859 56.100 0.026 0.000 0.888 202 R CB 1.682 31.953 30.300 -0.048 0.000 1.251 202 R HN 0.776 nan 8.270 nan 0.000 0.464 203 K N 1.574 122.053 120.400 0.132 0.000 2.249 203 K HA 0.217 4.537 4.320 0.000 0.000 0.280 203 K C -0.514 176.042 176.600 -0.074 0.000 1.033 203 K CA -0.386 55.852 56.287 -0.081 0.000 0.946 203 K CB 0.965 33.387 32.500 -0.130 0.000 1.005 203 K HN 0.398 nan 8.250 nan 0.000 0.469 204 K N 1.808 122.139 120.400 -0.114 0.000 2.120 204 K HA 0.240 4.560 4.320 0.000 0.000 0.245 204 K C 0.293 176.859 176.600 -0.057 0.000 1.024 204 K CA 0.338 56.593 56.287 -0.052 0.000 0.906 204 K CB 0.622 33.103 32.500 -0.032 0.000 1.051 204 K HN 0.929 nan 8.250 nan 0.000 0.491 205 G N 0.000 108.781 108.800 -0.031 0.000 5.446 205 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 205 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925