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 1inj_1_A DATA FIRST_RESID 5 DATA SEQUENCE HLDVCAVVPA AXXXXXXXXX XXKQYLSIGN QTILEHSVHA LLAHPRVKRV DATA SEQUENCE VIAISPGDSR FAQLPLANHP QITVVDGGDE RADSVLAGLK AAGDAQWVLV DATA SEQUENCE HDAARPCLHQ DDLARLLALS ETSRTGGILA APVRDTMKRA EPGKNAIAHT DATA SEQUENCE VDRNGLWHAL TPQFFPRELL HDCLTRALNE GATITDEASA LEYCGFHPQL DATA SEQUENCE VEGRADNIKV TRPEDLALAE FYLT 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.384 175.328 0.094 0.000 0.993 5 H CA 0.000 56.104 56.048 0.093 0.000 1.023 5 H CB 0.000 29.804 29.762 0.070 0.000 1.292 6 L N 1.782 122.831 121.223 -0.289 0.000 2.549 6 L HA 0.070 4.411 4.340 0.001 0.000 0.229 6 L C -0.191 176.604 176.870 -0.126 0.000 1.158 6 L CA 0.699 55.350 54.840 -0.314 0.000 0.842 6 L CB -0.445 41.542 42.059 -0.120 0.000 0.952 6 L HN 0.299 nan 8.230 nan 0.000 0.452 7 D N 0.166 120.544 120.400 -0.036 0.000 2.425 7 D HA 0.247 4.887 4.640 0.001 0.000 0.247 7 D C -0.285 176.058 176.300 0.072 0.000 1.147 7 D CA 0.402 54.418 54.000 0.028 0.000 0.879 7 D CB 1.601 42.430 40.800 0.049 0.000 1.179 7 D HN -0.254 nan 8.370 nan 0.000 0.456 8 V N 2.467 122.430 119.914 0.081 0.000 2.656 8 V HA 0.334 4.455 4.120 0.001 0.000 0.307 8 V C -0.307 175.856 176.094 0.114 0.000 1.051 8 V CA -0.902 61.485 62.300 0.145 0.000 0.893 8 V CB 2.256 34.157 31.823 0.128 0.000 0.999 8 V HN 0.691 nan 8.190 nan 0.000 0.426 9 C N 4.508 123.890 119.300 0.137 0.000 2.351 9 C HA 0.902 5.362 4.460 0.001 0.000 0.326 9 C C 0.521 175.577 174.990 0.109 0.000 1.272 9 C CA -0.256 58.821 59.018 0.098 0.000 1.650 9 C CB 0.200 27.989 27.740 0.081 0.000 2.257 9 C HN 1.096 nan 8.230 nan 0.000 0.505 10 A N 4.691 127.558 122.820 0.078 0.000 2.312 10 A HA 0.818 5.139 4.320 0.001 0.000 0.328 10 A C -0.965 176.660 177.584 0.069 0.000 1.158 10 A CA -0.385 51.700 52.037 0.079 0.000 0.821 10 A CB 1.048 20.078 19.000 0.051 0.000 1.170 10 A HN 0.925 nan 8.150 nan 0.000 0.490 11 V N 2.006 121.968 119.914 0.080 0.000 2.588 11 V HA 0.470 4.591 4.120 0.001 0.000 0.304 11 V C -0.770 175.357 176.094 0.054 0.000 1.042 11 V CA -0.442 61.892 62.300 0.057 0.000 0.877 11 V CB 1.782 33.642 31.823 0.061 0.000 0.996 11 V HN 0.646 nan 8.190 nan 0.000 0.425 12 V N 7.099 127.024 119.914 0.018 0.000 2.349 12 V HA 0.396 4.517 4.120 0.001 0.000 0.284 12 V C -2.354 173.717 176.094 -0.037 0.000 1.014 12 V CA -1.679 60.619 62.300 -0.003 0.000 0.826 12 V CB 2.248 34.066 31.823 -0.008 0.000 1.009 12 V HN 0.739 nan 8.190 nan 0.000 0.431 13 P HA 0.306 nan 4.420 nan 0.000 0.279 13 P C -0.173 177.085 177.300 -0.069 0.000 1.318 13 P CA -0.093 62.979 63.100 -0.046 0.000 0.819 13 P CB 1.444 33.127 31.700 -0.029 0.000 0.927 14 A N 3.065 125.834 122.820 -0.084 0.000 2.705 14 A HA 0.618 4.939 4.320 0.001 0.000 0.294 14 A C 0.509 178.049 177.584 -0.073 0.000 1.039 14 A CA -0.355 51.621 52.037 -0.101 0.000 1.005 14 A CB 0.095 19.017 19.000 -0.130 0.000 1.192 14 A HN 0.539 nan 8.150 nan 0.000 0.513 28 Q N 1.030 120.759 119.800 -0.119 0.000 2.291 28 Q HA -0.060 4.280 4.340 0.001 0.000 0.206 28 Q C 0.803 176.652 176.000 -0.252 0.000 0.976 28 Q CA 1.463 57.126 55.803 -0.234 0.000 0.875 28 Q CB -0.506 27.985 28.738 -0.411 0.000 0.927 28 Q HN 0.564 nan 8.270 nan 0.000 0.450 29 Y N 0.648 120.980 120.300 0.054 0.000 2.457 29 Y HA 0.283 4.834 4.550 0.001 0.000 0.263 29 Y C 0.707 176.639 175.900 0.053 0.000 1.164 29 Y CA -0.848 57.285 58.100 0.056 0.000 1.274 29 Y CB 0.613 39.104 38.460 0.051 0.000 1.097 29 Y HN 0.007 nan 8.280 nan 0.000 0.523 30 L N 0.127 121.445 121.223 0.158 0.000 2.464 30 L HA 0.125 4.466 4.340 0.001 0.000 0.264 30 L C 0.356 177.303 176.870 0.128 0.000 1.199 30 L CA 0.111 55.023 54.840 0.120 0.000 0.818 30 L CB 0.694 42.802 42.059 0.082 0.000 1.102 30 L HN -0.024 nan 8.230 nan 0.000 0.473 31 S N 1.812 117.582 115.700 0.116 0.000 2.568 31 S HA 0.679 5.149 4.470 0.001 0.000 0.302 31 S C -0.423 174.256 174.600 0.132 0.000 1.082 31 S CA -0.484 57.797 58.200 0.136 0.000 1.009 31 S CB 1.788 65.055 63.200 0.113 0.000 1.069 31 S HN 0.367 nan 8.310 nan 0.000 0.500 32 I N 1.901 122.588 120.570 0.196 0.000 2.583 32 I HA 0.415 4.586 4.170 0.001 0.000 0.276 32 I C 0.508 176.767 176.117 0.238 0.000 1.089 32 I CA -0.266 61.126 61.300 0.154 0.000 1.103 32 I CB 1.155 39.175 38.000 0.032 0.000 1.209 32 I HN 0.949 nan 8.210 nan 0.000 0.484 33 G N 5.725 114.613 108.800 0.148 0.000 2.255 33 G HA2 -0.274 3.686 3.960 0.001 0.000 0.239 33 G HA3 -0.274 3.686 3.960 0.001 0.000 0.239 33 G C 0.581 175.548 174.900 0.111 0.000 1.083 33 G CA 0.265 45.444 45.100 0.131 0.000 0.826 33 G HN 1.110 nan 8.290 nan 0.000 0.493 34 N N -1.599 117.154 118.700 0.089 0.000 2.863 34 N HA -0.248 4.493 4.740 0.001 0.000 0.245 34 N C 0.034 175.569 175.510 0.042 0.000 1.001 34 N CA 2.343 55.427 53.050 0.056 0.000 0.901 34 N CB -1.178 37.331 38.487 0.037 0.000 1.124 34 N HN 1.196 nan 8.380 nan 0.000 0.582 35 Q N 1.185 121.019 119.800 0.057 0.000 2.356 35 Q HA 0.408 4.749 4.340 0.001 0.000 0.270 35 Q C -0.087 175.932 176.000 0.033 0.000 1.058 35 Q CA -0.238 55.537 55.803 -0.047 0.000 0.802 35 Q CB 1.503 30.055 28.738 -0.309 0.000 1.303 35 Q HN 0.337 nan 8.270 nan 0.000 0.444 36 T N 0.224 114.805 114.554 0.045 0.000 2.860 36 T HA 0.229 4.580 4.350 0.001 0.000 0.299 36 T C 1.469 176.281 174.700 0.185 0.000 1.045 36 T CA -0.416 61.764 62.100 0.133 0.000 1.071 36 T CB 0.465 69.432 68.868 0.164 0.000 0.985 36 T HN 0.676 nan 8.240 nan 0.000 0.537 37 I N 1.105 121.795 120.570 0.201 0.000 2.208 37 I HA -0.130 4.041 4.170 0.001 0.000 0.245 37 I C 2.404 178.593 176.117 0.120 0.000 1.097 37 I CA 1.121 62.541 61.300 0.199 0.000 1.363 37 I CB -0.507 37.545 38.000 0.086 0.000 1.051 37 I HN 0.575 nan 8.210 nan 0.000 0.413 38 L N 1.050 122.288 121.223 0.024 0.000 2.042 38 L HA -0.238 4.102 4.340 0.001 0.000 0.210 38 L C 2.325 179.198 176.870 0.005 0.000 1.076 38 L CA 1.949 56.778 54.840 -0.019 0.000 0.749 38 L CB -0.652 41.365 42.059 -0.069 0.000 0.893 38 L HN 0.213 nan 8.230 nan 0.000 0.432 39 E N -1.531 118.668 120.200 -0.003 0.000 2.072 39 E HA -0.219 4.132 4.350 0.001 0.000 0.191 39 E C 2.122 178.717 176.600 -0.009 0.000 0.985 39 E CA 1.174 57.517 56.400 -0.096 0.000 0.801 39 E CB -0.255 29.421 29.700 -0.041 0.000 0.750 39 E HN 0.616 nan 8.360 nan 0.000 0.452 40 H N 0.173 119.318 119.070 0.124 0.000 2.352 40 H HA -0.048 4.509 4.556 0.001 0.000 0.299 40 H C 2.426 177.833 175.328 0.131 0.000 1.097 40 H CA 1.386 57.525 56.048 0.152 0.000 1.311 40 H CB -0.062 29.769 29.762 0.115 0.000 1.377 40 H HN 0.064 nan 8.280 nan 0.000 0.504 41 S N 0.041 115.875 115.700 0.222 0.000 2.353 41 S HA -0.111 4.359 4.470 0.001 0.000 0.222 41 S C 2.573 177.272 174.600 0.165 0.000 1.035 41 S CA 1.262 59.586 58.200 0.205 0.000 1.025 41 S CB -0.375 62.887 63.200 0.105 0.000 0.902 41 S HN 0.114 nan 8.310 nan 0.000 0.440 42 V N 1.782 121.717 119.914 0.035 0.000 2.427 42 V HA -0.157 3.963 4.120 0.001 0.000 0.248 42 V C 2.191 178.244 176.094 -0.068 0.000 1.051 42 V CA 1.588 63.857 62.300 -0.052 0.000 1.048 42 V CB -0.772 30.948 31.823 -0.171 0.000 0.666 42 V HN 0.530 nan 8.190 nan 0.000 0.456 43 H N 0.196 119.288 119.070 0.037 0.000 2.456 43 H HA -0.003 4.554 4.556 0.001 0.000 0.296 43 H C 2.339 177.689 175.328 0.036 0.000 1.079 43 H CA 1.451 57.513 56.048 0.024 0.000 1.322 43 H CB -0.351 29.423 29.762 0.020 0.000 1.388 43 H HN 0.465 nan 8.280 nan 0.000 0.538 44 A N 0.975 123.892 122.820 0.162 0.000 1.930 44 A HA -0.081 4.239 4.320 0.001 0.000 0.217 44 A C 2.658 180.262 177.584 0.033 0.000 1.175 44 A CA 0.862 52.956 52.037 0.094 0.000 0.627 44 A CB -0.685 18.365 19.000 0.084 0.000 0.815 44 A HN 0.275 nan 8.150 nan 0.000 0.443 45 L N -0.829 120.403 121.223 0.015 0.000 2.027 45 L HA -0.102 4.239 4.340 0.001 0.000 0.206 45 L C 2.329 179.211 176.870 0.019 0.000 1.074 45 L CA 0.912 55.740 54.840 -0.020 0.000 0.745 45 L CB -0.574 41.477 42.059 -0.014 0.000 0.898 45 L HN 0.312 nan 8.230 nan 0.000 0.433 46 L N -0.134 121.111 121.223 0.036 0.000 2.456 46 L HA -0.109 4.232 4.340 0.001 0.000 0.224 46 L C 2.717 179.631 176.870 0.074 0.000 1.148 46 L CA 0.470 55.341 54.840 0.052 0.000 0.825 46 L CB -0.594 41.494 42.059 0.047 0.000 0.937 46 L HN 0.236 nan 8.230 nan 0.000 0.450 47 A N -1.457 121.405 122.820 0.071 0.000 1.969 47 A HA -0.165 4.156 4.320 0.001 0.000 0.218 47 A C 1.268 178.867 177.584 0.024 0.000 1.169 47 A CA 0.703 52.767 52.037 0.044 0.000 0.635 47 A CB -0.512 18.508 19.000 0.033 0.000 0.810 47 A HN 0.337 nan 8.150 nan 0.000 0.445 48 H N 0.064 119.111 119.070 -0.038 0.000 2.690 48 H HA 0.210 4.767 4.556 0.001 0.000 0.314 48 H C -1.879 173.422 175.328 -0.044 0.000 1.069 48 H CA -1.815 54.198 56.048 -0.059 0.000 1.436 48 H CB 1.324 31.026 29.762 -0.100 0.000 1.462 48 H HN 0.011 nan 8.280 nan 0.000 0.511 49 P HA -0.127 nan 4.420 nan 0.000 0.217 49 P C 1.277 178.644 177.300 0.112 0.000 1.148 49 P CA 1.406 64.502 63.100 -0.007 0.000 0.828 49 P CB 0.229 31.865 31.700 -0.106 0.000 0.783 50 R N -0.941 119.738 120.500 0.300 0.000 2.189 50 R HA 0.017 4.358 4.340 0.001 0.000 0.218 50 R C 0.223 176.564 176.300 0.068 0.000 1.074 50 R CA 0.385 56.569 56.100 0.141 0.000 0.991 50 R CB -0.487 29.847 30.300 0.056 0.000 0.883 50 R HN 0.080 nan 8.270 nan 0.000 0.457 51 V N 3.076 123.037 119.914 0.077 0.000 2.381 51 V HA -0.001 4.120 4.120 0.001 0.000 0.257 51 V C 0.790 176.918 176.094 0.056 0.000 1.057 51 V CA 0.472 62.796 62.300 0.039 0.000 1.013 51 V CB 1.014 32.849 31.823 0.020 0.000 1.069 51 V HN 0.143 nan 8.190 nan 0.000 0.484 52 K N 3.999 124.433 120.400 0.056 0.000 2.356 52 K HA 0.220 4.541 4.320 0.001 0.000 0.195 52 K C 0.768 177.406 176.600 0.064 0.000 1.037 52 K CA 0.320 56.644 56.287 0.062 0.000 1.014 52 K CB 0.516 33.050 32.500 0.058 0.000 0.815 52 K HN 0.575 nan 8.250 nan 0.000 0.507 53 R N -0.046 120.487 120.500 0.055 0.000 2.629 53 R HA 0.344 4.685 4.340 0.001 0.000 0.266 53 R C -1.851 174.470 176.300 0.035 0.000 1.051 53 R CA -0.387 55.743 56.100 0.050 0.000 0.895 53 R CB 1.843 32.176 30.300 0.055 0.000 1.246 53 R HN -0.206 nan 8.270 nan 0.000 0.459 54 V N 3.759 123.685 119.914 0.020 0.000 2.483 54 V HA 0.398 4.518 4.120 0.001 0.000 0.297 54 V C -0.550 175.555 176.094 0.019 0.000 1.027 54 V CA -0.798 61.510 62.300 0.013 0.000 0.855 54 V CB 1.879 33.690 31.823 -0.021 0.000 0.995 54 V HN 0.492 nan 8.190 nan 0.000 0.424 55 V N 6.513 126.438 119.914 0.019 0.000 2.370 55 V HA 0.495 4.616 4.120 0.001 0.000 0.279 55 V C -0.082 175.999 176.094 -0.022 0.000 1.029 55 V CA -0.305 61.998 62.300 0.004 0.000 0.870 55 V CB 1.507 33.336 31.823 0.009 0.000 0.984 55 V HN 0.672 nan 8.190 nan 0.000 0.451 56 I N 4.330 124.860 120.570 -0.066 0.000 2.339 56 I HA 0.624 4.795 4.170 0.001 0.000 0.290 56 I C 0.448 176.447 176.117 -0.197 0.000 0.994 56 I CA -0.480 60.740 61.300 -0.133 0.000 1.191 56 I CB 1.708 39.596 38.000 -0.188 0.000 1.343 56 I HN 0.643 nan 8.210 nan 0.000 0.458 57 A N 8.461 131.195 122.820 -0.144 0.000 2.260 57 A HA 0.762 5.082 4.320 0.001 0.000 0.308 57 A C -0.311 177.184 177.584 -0.149 0.000 1.254 57 A CA -0.452 51.508 52.037 -0.129 0.000 0.874 57 A CB 0.277 19.234 19.000 -0.072 0.000 1.153 57 A HN 0.762 nan 8.150 nan 0.000 0.527 58 I N 0.130 120.598 120.570 -0.168 0.000 2.797 58 I HA 0.706 4.876 4.170 0.001 0.000 0.307 58 I C 0.182 176.266 176.117 -0.056 0.000 1.033 58 I CA -0.746 60.480 61.300 -0.123 0.000 1.071 58 I CB 2.047 39.938 38.000 -0.181 0.000 1.255 58 I HN 0.434 nan 8.210 nan 0.000 0.445 59 S N 4.043 119.737 115.700 -0.010 0.000 2.576 59 S HA 0.373 4.843 4.470 0.001 0.000 0.276 59 S C -2.196 172.408 174.600 0.006 0.000 1.339 59 S CA -1.027 57.174 58.200 0.002 0.000 1.039 59 S CB 0.250 63.463 63.200 0.022 0.000 0.902 59 S HN 0.605 nan 8.310 nan 0.000 0.516 60 P HA 0.248 nan 4.420 nan 0.000 0.271 60 P C 0.792 178.101 177.300 0.015 0.000 1.216 60 P CA 0.621 63.724 63.100 0.006 0.000 0.771 60 P CB 0.527 32.228 31.700 0.002 0.000 0.864 61 G N 2.217 111.029 108.800 0.019 0.000 2.213 61 G HA2 -0.217 3.744 3.960 0.001 0.000 0.236 61 G HA3 -0.217 3.744 3.960 0.001 0.000 0.236 61 G C 0.157 175.072 174.900 0.026 0.000 0.991 61 G CA 0.106 45.218 45.100 0.020 0.000 0.629 61 G HN 0.672 nan 8.290 nan 0.000 0.517 62 D N 1.653 122.077 120.400 0.040 0.000 2.346 62 D HA 0.425 5.065 4.640 0.001 0.000 0.267 62 D C 1.631 177.961 176.300 0.049 0.000 1.320 62 D CA 0.692 54.727 54.000 0.059 0.000 0.951 62 D CB 0.387 41.251 40.800 0.108 0.000 1.079 62 D HN 0.423 nan 8.370 nan 0.000 0.509 63 S N 3.075 118.777 115.700 0.002 0.000 2.577 63 S HA 0.129 4.600 4.470 0.001 0.000 0.219 63 S C 1.457 176.021 174.600 -0.060 0.000 0.962 63 S CA -0.349 57.846 58.200 -0.008 0.000 0.921 63 S CB 0.249 63.439 63.200 -0.017 0.000 0.789 63 S HN 0.420 nan 8.310 nan 0.000 0.497 64 R N -0.150 120.256 120.500 -0.157 0.000 2.090 64 R HA 0.234 4.575 4.340 0.001 0.000 0.219 64 R C 1.811 177.998 176.300 -0.188 0.000 1.100 64 R CA 0.919 56.821 56.100 -0.330 0.000 0.991 64 R CB -0.513 29.256 30.300 -0.883 0.000 0.893 64 R HN 0.442 nan 8.270 nan 0.000 0.443 65 F N 2.218 122.085 119.950 -0.139 0.000 2.065 65 F HA -0.260 4.267 4.527 0.001 0.000 0.298 65 F C 2.257 178.073 175.800 0.027 0.000 1.112 65 F CA 1.735 59.772 58.000 0.062 0.000 1.212 65 F CB -0.400 38.682 39.000 0.137 0.000 0.975 65 F HN 0.015 nan 8.300 nan 0.000 0.476 66 A N -0.583 122.282 122.820 0.074 0.000 2.076 66 A HA -0.209 4.112 4.320 0.001 0.000 0.220 66 A C 1.825 179.343 177.584 -0.110 0.000 1.160 66 A CA 1.580 53.609 52.037 -0.014 0.000 0.653 66 A CB -0.573 18.469 19.000 0.071 0.000 0.801 66 A HN 0.558 nan 8.150 nan 0.000 0.455 67 Q N -0.622 119.108 119.800 -0.117 0.000 2.320 67 Q HA 0.321 4.662 4.340 0.001 0.000 0.201 67 Q C -0.059 175.865 176.000 -0.127 0.000 0.910 67 Q CA 0.217 55.958 55.803 -0.103 0.000 0.946 67 Q CB -0.048 28.640 28.738 -0.082 0.000 1.062 67 Q HN 0.623 nan 8.270 nan 0.000 0.503 68 L N 0.337 121.431 121.223 -0.215 0.000 2.352 68 L HA 0.284 4.625 4.340 0.001 0.000 0.269 68 L C -1.440 175.309 176.870 -0.200 0.000 1.034 68 L CA -2.047 52.672 54.840 -0.202 0.000 0.806 68 L CB 0.899 42.801 42.059 -0.262 0.000 1.244 68 L HN -0.196 nan 8.230 nan 0.000 0.447 69 P HA -0.055 nan 4.420 nan 0.000 0.222 69 P C 1.575 178.851 177.300 -0.041 0.000 1.147 69 P CA 0.917 63.992 63.100 -0.043 0.000 0.790 69 P CB 0.261 31.976 31.700 0.026 0.000 0.780 70 L N -1.160 119.986 121.223 -0.127 0.000 2.265 70 L HA -0.144 4.197 4.340 0.001 0.000 0.215 70 L C 2.327 179.132 176.870 -0.109 0.000 1.117 70 L CA 1.201 55.978 54.840 -0.105 0.000 0.782 70 L CB -1.131 40.829 42.059 -0.166 0.000 0.914 70 L HN -0.022 nan 8.230 nan 0.000 0.441 71 A N 0.400 123.027 122.820 -0.322 0.000 2.070 71 A HA -0.163 4.157 4.320 0.001 0.000 0.220 71 A C 1.530 179.131 177.584 0.028 0.000 1.159 71 A CA 1.784 53.719 52.037 -0.169 0.000 0.656 71 A CB -0.464 18.386 19.000 -0.249 0.000 0.800 71 A HN 0.521 nan 8.150 nan 0.000 0.453 72 N N -1.250 117.465 118.700 0.025 0.000 2.235 72 N HA 0.084 4.825 4.740 0.001 0.000 0.231 72 N C -0.081 175.474 175.510 0.075 0.000 1.177 72 N CA -0.221 52.858 53.050 0.047 0.000 0.874 72 N CB 0.232 38.725 38.487 0.011 0.000 1.097 72 N HN 0.471 nan 8.380 nan 0.000 0.518 73 H N 2.415 121.500 119.070 0.026 0.000 2.722 73 H HA 0.098 4.654 4.556 0.001 0.000 0.328 73 H C -1.413 173.943 175.328 0.047 0.000 1.067 73 H CA -1.286 54.785 56.048 0.039 0.000 1.447 73 H CB 1.356 31.147 29.762 0.049 0.000 1.469 73 H HN 0.099 nan 8.280 nan 0.000 0.544 74 P HA -0.114 nan 4.420 nan 0.000 0.222 74 P C 0.434 177.862 177.300 0.213 0.000 1.147 74 P CA 1.133 64.287 63.100 0.090 0.000 0.790 74 P CB 0.405 32.094 31.700 -0.019 0.000 0.780 75 Q N -0.783 119.304 119.800 0.478 0.000 2.247 75 Q HA 0.268 4.609 4.340 0.001 0.000 0.204 75 Q C 0.508 176.593 176.000 0.143 0.000 0.872 75 Q CA -0.082 55.884 55.803 0.272 0.000 0.951 75 Q CB 0.392 29.288 28.738 0.263 0.000 1.099 75 Q HN 0.333 nan 8.270 nan 0.000 0.501 76 I N 0.706 121.380 120.570 0.173 0.000 2.404 76 I HA 0.293 4.464 4.170 0.001 0.000 0.293 76 I C -0.359 175.835 176.117 0.128 0.000 0.992 76 I CA -0.467 60.892 61.300 0.098 0.000 1.149 76 I CB 2.146 40.198 38.000 0.086 0.000 1.315 76 I HN -0.178 nan 8.210 nan 0.000 0.446 77 T N 5.433 120.041 114.554 0.090 0.000 2.807 77 T HA 0.405 4.756 4.350 0.001 0.000 0.279 77 T C -0.696 174.026 174.700 0.037 0.000 0.993 77 T CA -0.447 61.697 62.100 0.073 0.000 0.970 77 T CB 2.344 71.240 68.868 0.047 0.000 0.950 77 T HN 0.295 nan 8.240 nan 0.000 0.441 78 V N 4.835 124.766 119.914 0.028 0.000 2.483 78 V HA 0.889 5.010 4.120 0.001 0.000 0.295 78 V C -0.560 175.490 176.094 -0.073 0.000 1.035 78 V CA -0.420 61.823 62.300 -0.094 0.000 0.896 78 V CB 1.347 33.089 31.823 -0.134 0.000 0.986 78 V HN 0.816 nan 8.190 nan 0.000 0.447 79 V N 2.835 122.683 119.914 -0.110 0.000 3.114 79 V HA 0.700 4.821 4.120 0.001 0.000 0.308 79 V C -0.877 175.169 176.094 -0.081 0.000 1.168 79 V CA -0.960 61.300 62.300 -0.066 0.000 1.015 79 V CB 2.200 33.998 31.823 -0.040 0.000 1.050 79 V HN 0.745 nan 8.190 nan 0.000 0.433 80 D N 2.278 122.649 120.400 -0.049 0.000 2.351 80 D HA 0.502 5.143 4.640 0.001 0.000 0.251 80 D C 0.553 176.829 176.300 -0.040 0.000 1.137 80 D CA 0.866 54.840 54.000 -0.044 0.000 0.879 80 D CB 1.765 42.551 40.800 -0.023 0.000 1.181 80 D HN 1.025 nan 8.370 nan 0.000 0.448 81 G N 0.892 109.665 108.800 -0.044 0.000 2.510 81 G HA2 0.570 4.531 3.960 0.001 0.000 0.280 81 G HA3 0.570 4.531 3.960 0.001 0.000 0.280 81 G C 0.273 175.158 174.900 -0.025 0.000 1.386 81 G CA -0.241 44.837 45.100 -0.036 0.000 1.047 81 G HN 0.478 nan 8.290 nan 0.000 0.527 82 G N -2.124 106.662 108.800 -0.023 0.000 3.251 82 G HA2 0.451 4.411 3.960 0.001 0.000 0.248 82 G HA3 0.451 4.411 3.960 0.001 0.000 0.248 82 G C 0.059 174.949 174.900 -0.017 0.000 1.320 82 G CA -0.010 45.079 45.100 -0.019 0.000 0.982 82 G HN 0.338 nan 8.290 nan 0.000 0.575 83 D N -0.069 120.321 120.400 -0.017 0.000 2.162 83 D HA 0.046 4.687 4.640 0.001 0.000 0.203 83 D C 0.457 176.745 176.300 -0.019 0.000 0.967 83 D CA 0.953 54.943 54.000 -0.016 0.000 0.840 83 D CB 0.377 41.167 40.800 -0.015 0.000 0.972 83 D HN 0.261 nan 8.370 nan 0.000 0.482 84 E N 0.427 120.613 120.200 -0.024 0.000 2.232 84 E HA 0.231 4.582 4.350 0.001 0.000 0.264 84 E C 1.003 177.587 176.600 -0.027 0.000 0.973 84 E CA -0.597 55.787 56.400 -0.027 0.000 0.849 84 E CB 2.095 31.775 29.700 -0.034 0.000 1.198 84 E HN -0.102 nan 8.360 nan 0.000 0.407 85 R N 1.095 121.579 120.500 -0.027 0.000 2.080 85 R HA -0.162 4.179 4.340 0.001 0.000 0.236 85 R C 1.834 178.119 176.300 -0.026 0.000 1.137 85 R CA 1.888 57.974 56.100 -0.024 0.000 0.943 85 R CB -0.331 29.957 30.300 -0.019 0.000 0.846 85 R HN 0.570 nan 8.270 nan 0.000 0.431 86 A N 1.120 123.919 122.820 -0.035 0.000 1.978 86 A HA -0.206 4.114 4.320 0.001 0.000 0.220 86 A C 1.643 179.202 177.584 -0.042 0.000 1.170 86 A CA 1.980 53.991 52.037 -0.045 0.000 0.636 86 A CB -0.533 18.428 19.000 -0.064 0.000 0.810 86 A HN 0.413 nan 8.150 nan 0.000 0.448 87 D N -0.246 120.131 120.400 -0.038 0.000 2.097 87 D HA -0.074 4.566 4.640 0.001 0.000 0.195 87 D C 2.301 178.586 176.300 -0.024 0.000 0.989 87 D CA 1.652 55.633 54.000 -0.033 0.000 0.827 87 D CB -0.320 40.462 40.800 -0.030 0.000 0.966 87 D HN 0.382 nan 8.370 nan 0.000 0.456 88 S N -0.313 115.372 115.700 -0.024 0.000 2.383 88 S HA -0.075 4.395 4.470 0.001 0.000 0.227 88 S C 2.257 176.847 174.600 -0.015 0.000 1.026 88 S CA 0.361 58.547 58.200 -0.023 0.000 0.981 88 S CB -0.045 63.137 63.200 -0.029 0.000 0.818 88 S HN 0.079 nan 8.310 nan 0.000 0.472 89 V N 1.992 121.900 119.914 -0.010 0.000 2.427 89 V HA -0.098 4.023 4.120 0.001 0.000 0.248 89 V C 2.127 178.229 176.094 0.012 0.000 1.051 89 V CA 1.311 63.614 62.300 0.005 0.000 1.048 89 V CB -0.644 31.185 31.823 0.010 0.000 0.666 89 V HN 0.414 nan 8.190 nan 0.000 0.456 90 L N 0.064 121.287 121.223 0.000 0.000 2.046 90 L HA -0.156 4.185 4.340 0.001 0.000 0.208 90 L C 2.723 179.616 176.870 0.038 0.000 1.077 90 L CA 1.545 56.397 54.840 0.020 0.000 0.747 90 L CB -0.724 41.324 42.059 -0.018 0.000 0.896 90 L HN 0.367 nan 8.230 nan 0.000 0.432 91 A N 0.167 122.995 122.820 0.013 0.000 1.902 91 A HA -0.134 4.187 4.320 0.001 0.000 0.217 91 A C 2.385 179.974 177.584 0.009 0.000 1.181 91 A CA 1.724 53.766 52.037 0.009 0.000 0.623 91 A CB -1.203 17.792 19.000 -0.008 0.000 0.818 91 A HN 0.449 nan 8.150 nan 0.000 0.443 92 G N -0.137 108.667 108.800 0.007 0.000 2.418 92 G HA2 -0.155 3.805 3.960 0.001 0.000 0.217 92 G HA3 -0.155 3.805 3.960 0.001 0.000 0.217 92 G C 1.496 176.410 174.900 0.023 0.000 1.158 92 G CA 0.970 46.075 45.100 0.009 0.000 0.771 92 G HN 0.441 nan 8.290 nan 0.000 0.545 93 L N -0.101 121.146 121.223 0.039 0.000 2.187 93 L HA -0.059 4.282 4.340 0.001 0.000 0.213 93 L C 2.806 179.687 176.870 0.019 0.000 1.100 93 L CA 0.996 55.862 54.840 0.044 0.000 0.765 93 L CB -0.239 41.872 42.059 0.088 0.000 0.904 93 L HN 0.207 nan 8.230 nan 0.000 0.437 94 K N 0.066 120.479 120.400 0.021 0.000 2.283 94 K HA -0.027 4.294 4.320 0.001 0.000 0.202 94 K C 1.561 178.159 176.600 -0.004 0.000 1.048 94 K CA 1.056 57.344 56.287 0.001 0.000 0.948 94 K CB 0.003 32.510 32.500 0.011 0.000 0.742 94 K HN 0.261 nan 8.250 nan 0.000 0.458 95 A N 0.187 123.010 122.820 0.005 0.000 2.500 95 A HA 0.346 4.666 4.320 0.001 0.000 0.267 95 A C 1.349 178.942 177.584 0.014 0.000 1.290 95 A CA 0.026 52.068 52.037 0.008 0.000 0.928 95 A CB 0.201 19.206 19.000 0.009 0.000 1.066 95 A HN 0.187 nan 8.150 nan 0.000 0.516 96 A N -0.770 122.057 122.820 0.012 0.000 2.259 96 A HA 0.471 4.791 4.320 0.001 0.000 0.208 96 A C 1.619 179.213 177.584 0.018 0.000 1.201 96 A CA 1.028 53.078 52.037 0.021 0.000 0.824 96 A CB -1.056 17.958 19.000 0.024 0.000 0.838 96 A HN 1.866 nan 8.150 nan 0.000 0.485 97 G N 1.073 109.879 108.800 0.010 0.000 2.582 97 G HA2 -0.396 3.564 3.960 0.001 0.000 0.288 97 G HA3 -0.396 3.564 3.960 0.001 0.000 0.288 97 G C 0.176 175.077 174.900 0.002 0.000 1.247 97 G CA 0.683 45.788 45.100 0.009 0.000 0.972 97 G HN 0.930 nan 8.290 nan 0.000 0.557 98 D N 0.720 121.126 120.400 0.011 0.000 2.358 98 D HA 0.566 5.206 4.640 0.001 0.000 0.224 98 D C 1.081 177.395 176.300 0.024 0.000 1.123 98 D CA 0.760 54.765 54.000 0.009 0.000 0.833 98 D CB 0.007 40.815 40.800 0.013 0.000 0.946 98 D HN 0.999 nan 8.370 nan 0.000 0.505 99 A N 0.575 123.415 122.820 0.034 0.000 2.567 99 A HA -0.012 4.309 4.320 0.001 0.000 0.240 99 A C 1.208 178.822 177.584 0.050 0.000 1.053 99 A CA 0.054 52.128 52.037 0.061 0.000 0.755 99 A CB 0.302 19.348 19.000 0.075 0.000 0.978 99 A HN 0.320 nan 8.150 nan 0.000 0.507 100 Q N 0.510 120.368 119.800 0.097 0.000 2.269 100 Q HA 0.002 4.343 4.340 0.001 0.000 0.201 100 Q C -0.766 175.191 176.000 -0.071 0.000 0.946 100 Q CA 0.858 56.696 55.803 0.058 0.000 0.877 100 Q CB 0.269 29.129 28.738 0.204 0.000 0.963 100 Q HN 0.824 nan 8.270 nan 0.000 0.472 101 W N -0.343 120.929 121.300 -0.046 0.000 2.785 101 W HA 0.540 5.200 4.660 0.001 0.000 0.333 101 W C -1.081 175.440 176.519 0.004 0.000 1.062 101 W CA -0.710 56.556 57.345 -0.132 0.000 1.233 101 W CB 1.479 30.795 29.460 -0.241 0.000 1.413 101 W HN -0.352 nan 8.180 nan 0.000 0.489 102 V N 5.316 125.340 119.914 0.184 0.000 2.680 102 V HA 0.677 4.798 4.120 0.001 0.000 0.309 102 V C -1.667 174.651 176.094 0.373 0.000 1.052 102 V CA -1.098 61.344 62.300 0.237 0.000 0.908 102 V CB 1.746 33.649 31.823 0.133 0.000 1.001 102 V HN 0.401 nan 8.190 nan 0.000 0.431 103 L N 7.105 128.530 121.223 0.335 0.000 2.294 103 L HA 0.634 4.974 4.340 0.001 0.000 0.283 103 L C -0.659 176.320 176.870 0.183 0.000 1.015 103 L CA 0.039 55.049 54.840 0.285 0.000 0.831 103 L CB 1.591 43.718 42.059 0.114 0.000 1.217 103 L HN 0.529 nan 8.230 nan 0.000 0.420 104 V N 5.066 125.094 119.914 0.191 0.000 2.383 104 V HA 0.408 4.529 4.120 0.001 0.000 0.275 104 V C -0.232 175.980 176.094 0.197 0.000 1.036 104 V CA -0.549 61.855 62.300 0.174 0.000 0.889 104 V CB 0.976 32.911 31.823 0.187 0.000 0.985 104 V HN 0.733 nan 8.190 nan 0.000 0.459 105 H N 2.686 121.781 119.070 0.041 0.000 2.679 105 H HA 0.342 4.899 4.556 0.001 0.000 0.360 105 H C -1.124 174.214 175.328 0.017 0.000 1.105 105 H CA -1.014 55.049 56.048 0.024 0.000 1.196 105 H CB 2.111 31.879 29.762 0.009 0.000 1.636 105 H HN 0.638 nan 8.280 nan 0.000 0.531 106 D N 2.629 122.766 120.400 -0.438 0.000 2.455 106 D HA 0.036 4.677 4.640 0.001 0.000 0.241 106 D C 0.982 177.017 176.300 -0.441 0.000 1.138 106 D CA 0.472 54.256 54.000 -0.360 0.000 0.877 106 D CB 1.390 42.038 40.800 -0.255 0.000 1.187 106 D HN 0.676 nan 8.370 nan 0.000 0.451 107 A N 2.623 125.305 122.820 -0.230 0.000 2.015 107 A HA -0.014 4.307 4.320 0.001 0.000 0.219 107 A C 1.600 179.091 177.584 -0.156 0.000 1.163 107 A CA 1.542 53.472 52.037 -0.178 0.000 0.646 107 A CB -0.072 18.836 19.000 -0.153 0.000 0.806 107 A HN 0.527 nan 8.150 nan 0.000 0.448 108 A N -0.704 122.028 122.820 -0.146 0.000 2.532 108 A HA 0.394 4.715 4.320 0.001 0.000 0.273 108 A C 0.702 178.249 177.584 -0.061 0.000 1.342 108 A CA -0.436 51.550 52.037 -0.085 0.000 0.929 108 A CB -0.137 18.826 19.000 -0.062 0.000 1.051 108 A HN 0.342 nan 8.150 nan 0.000 0.521 109 R N 0.868 121.306 120.500 -0.104 0.000 2.477 109 R HA 0.215 4.555 4.340 0.001 0.000 0.285 109 R C -2.211 174.155 176.300 0.110 0.000 1.415 109 R CA -1.372 54.721 56.100 -0.011 0.000 1.446 109 R CB 1.329 31.613 30.300 -0.028 0.000 1.110 109 R HN 0.235 nan 8.270 nan 0.000 0.590 110 P HA 0.011 nan 4.420 nan 0.000 0.249 110 P C 0.376 177.742 177.300 0.110 0.000 1.229 110 P CA 0.386 63.568 63.100 0.136 0.000 0.788 110 P CB 0.328 32.080 31.700 0.088 0.000 1.072 111 C N -0.084 119.268 119.300 0.087 0.000 2.754 111 C HA 0.272 4.733 4.460 0.001 0.000 0.276 111 C C 1.093 176.097 174.990 0.024 0.000 1.264 111 C CA -0.684 58.364 59.018 0.050 0.000 1.700 111 C CB -1.976 25.769 27.740 0.008 0.000 1.885 111 C HN 0.160 nan 8.230 nan 0.000 0.607 112 L N 2.209 123.478 121.223 0.078 0.000 2.540 112 L HA 0.109 4.450 4.340 0.001 0.000 0.276 112 L C 0.178 177.136 176.870 0.147 0.000 1.212 112 L CA 1.037 55.899 54.840 0.036 0.000 0.893 112 L CB -0.288 41.747 42.059 -0.040 0.000 1.138 112 L HN 0.415 nan 8.230 nan 0.000 0.491 113 H N 3.946 122.988 119.070 -0.046 0.000 2.479 113 H HA 0.200 4.756 4.556 0.001 0.000 0.335 113 H C 0.244 175.545 175.328 -0.044 0.000 1.142 113 H CA -1.021 55.002 56.048 -0.041 0.000 1.234 113 H CB 1.542 31.276 29.762 -0.047 0.000 1.503 113 H HN 0.624 nan 8.280 nan 0.000 0.510 114 Q N 1.700 121.530 119.800 0.050 0.000 2.170 114 Q HA -0.142 4.199 4.340 0.001 0.000 0.203 114 Q C 1.250 177.262 176.000 0.020 0.000 0.976 114 Q CA 1.597 57.410 55.803 0.016 0.000 0.858 114 Q CB -0.198 28.527 28.738 -0.022 0.000 0.907 114 Q HN 0.754 nan 8.270 nan 0.000 0.433 115 D N 0.486 120.898 120.400 0.021 0.000 2.117 115 D HA -0.162 4.479 4.640 0.001 0.000 0.198 115 D C 1.186 177.491 176.300 0.010 0.000 0.982 115 D CA 1.139 55.147 54.000 0.014 0.000 0.828 115 D CB -0.428 40.382 40.800 0.017 0.000 0.967 115 D HN 0.066 nan 8.370 nan 0.000 0.464 116 D N -0.082 120.329 120.400 0.020 0.000 2.097 116 D HA -0.103 4.538 4.640 0.001 0.000 0.195 116 D C 2.086 178.350 176.300 -0.060 0.000 0.989 116 D CA 0.472 54.465 54.000 -0.013 0.000 0.827 116 D CB -0.439 40.353 40.800 -0.013 0.000 0.966 116 D HN 0.147 nan 8.370 nan 0.000 0.456 117 L N 1.094 122.276 121.223 -0.070 0.000 2.012 117 L HA -0.118 4.223 4.340 0.001 0.000 0.210 117 L C 2.104 178.867 176.870 -0.179 0.000 1.073 117 L CA 1.941 56.692 54.840 -0.148 0.000 0.748 117 L CB -0.928 41.059 42.059 -0.120 0.000 0.891 117 L HN -0.013 nan 8.230 nan 0.000 0.431 118 A N -0.588 122.205 122.820 -0.045 0.000 1.933 118 A HA -0.212 4.108 4.320 0.001 0.000 0.218 118 A C 2.430 179.964 177.584 -0.084 0.000 1.175 118 A CA 1.781 53.817 52.037 -0.002 0.000 0.628 118 A CB -0.531 18.519 19.000 0.083 0.000 0.814 118 A HN 0.522 nan 8.150 nan 0.000 0.444 119 R N -1.329 119.128 120.500 -0.072 0.000 2.115 119 R HA -0.023 4.318 4.340 0.001 0.000 0.226 119 R C 2.052 178.288 176.300 -0.107 0.000 1.100 119 R CA 1.141 57.201 56.100 -0.066 0.000 0.980 119 R CB -0.395 29.886 30.300 -0.033 0.000 0.875 119 R HN 0.494 nan 8.270 nan 0.000 0.445 120 L N 0.976 122.102 121.223 -0.160 0.000 2.027 120 L HA -0.099 4.241 4.340 0.001 0.000 0.206 120 L C 1.820 178.500 176.870 -0.317 0.000 1.074 120 L CA 1.645 56.366 54.840 -0.198 0.000 0.745 120 L CB -0.293 41.622 42.059 -0.240 0.000 0.898 120 L HN 0.115 nan 8.230 nan 0.000 0.433 121 L N -0.406 120.497 121.223 -0.534 0.000 2.265 121 L HA -0.144 4.197 4.340 0.001 0.000 0.215 121 L C 2.550 179.227 176.870 -0.321 0.000 1.117 121 L CA 0.824 55.218 54.840 -0.745 0.000 0.782 121 L CB -0.922 40.636 42.059 -0.835 0.000 0.914 121 L HN 0.387 nan 8.230 nan 0.000 0.441 122 A N 0.177 122.880 122.820 -0.194 0.000 2.070 122 A HA -0.125 4.195 4.320 0.001 0.000 0.220 122 A C 2.217 179.748 177.584 -0.089 0.000 1.159 122 A CA 1.009 52.981 52.037 -0.109 0.000 0.656 122 A CB -0.544 18.417 19.000 -0.065 0.000 0.800 122 A HN 0.402 nan 8.150 nan 0.000 0.453 123 L N 0.540 121.725 121.223 -0.063 0.000 2.187 123 L HA -0.201 4.139 4.340 0.001 0.000 0.213 123 L C 2.791 179.535 176.870 -0.210 0.000 1.100 123 L CA 1.433 56.247 54.840 -0.043 0.000 0.765 123 L CB -0.514 41.587 42.059 0.069 0.000 0.904 123 L HN 0.613 nan 8.230 nan 0.000 0.437 124 S N -1.076 114.330 115.700 -0.490 0.000 2.474 124 S HA -0.102 4.369 4.470 0.001 0.000 0.235 124 S C 1.491 175.971 174.600 -0.200 0.000 0.997 124 S CA 0.693 58.328 58.200 -0.943 0.000 0.949 124 S CB -0.152 62.172 63.200 -1.460 0.000 0.766 124 S HN 0.453 nan 8.310 nan 0.000 0.517 125 E N 1.330 121.480 120.200 -0.083 0.000 2.472 125 E HA 0.075 4.425 4.350 0.001 0.000 0.196 125 E C 1.321 177.930 176.600 0.016 0.000 1.033 125 E CA 1.069 57.476 56.400 0.011 0.000 0.886 125 E CB 0.228 29.939 29.700 0.017 0.000 0.944 125 E HN 0.862 nan 8.360 nan 0.000 0.492 126 T N -3.203 111.361 114.554 0.018 0.000 3.087 126 T HA 0.250 4.600 4.350 0.001 0.000 0.283 126 T C 0.434 175.178 174.700 0.073 0.000 0.956 126 T CA -0.323 61.800 62.100 0.038 0.000 0.894 126 T CB 0.502 69.385 68.868 0.024 0.000 1.160 126 T HN -0.037 nan 8.240 nan 0.000 0.532 127 S N -0.050 115.722 115.700 0.119 0.000 2.564 127 S HA 0.611 5.082 4.470 0.001 0.000 0.274 127 S C -0.311 174.473 174.600 0.306 0.000 1.124 127 S CA -0.839 57.473 58.200 0.186 0.000 0.869 127 S CB 1.871 65.186 63.200 0.191 0.000 1.105 127 S HN 0.276 nan 8.310 nan 0.000 0.472 128 R N 1.252 121.889 120.500 0.227 0.000 2.437 128 R HA 0.232 4.572 4.340 0.001 0.000 0.257 128 R C 0.528 176.862 176.300 0.056 0.000 0.927 128 R CA 0.193 56.395 56.100 0.170 0.000 1.078 128 R CB 0.408 30.774 30.300 0.110 0.000 1.161 128 R HN 0.601 nan 8.270 nan 0.000 0.529 129 T N -0.845 113.785 114.554 0.127 0.000 2.999 129 T HA 0.281 4.632 4.350 0.001 0.000 0.247 129 T C 0.713 175.512 174.700 0.165 0.000 1.012 129 T CA 0.650 62.787 62.100 0.062 0.000 1.048 129 T CB 1.009 69.981 68.868 0.174 0.000 1.020 129 T HN 0.487 nan 8.240 nan 0.000 0.478 130 G N 0.116 109.090 108.800 0.290 0.000 2.548 130 G HA2 0.361 4.322 3.960 0.001 0.000 0.208 130 G HA3 0.361 4.322 3.960 0.001 0.000 0.208 130 G C -0.183 174.816 174.900 0.165 0.000 1.308 130 G CA -0.457 44.830 45.100 0.312 0.000 0.924 130 G HN 0.957 nan 8.290 nan 0.000 0.540 131 G N -1.535 107.226 108.800 -0.064 0.000 2.428 131 G HA2 0.843 4.803 3.960 0.001 0.000 0.304 131 G HA3 0.843 4.803 3.960 0.001 0.000 0.304 131 G C -0.815 173.972 174.900 -0.187 0.000 1.303 131 G CA 0.300 45.373 45.100 -0.045 0.000 0.825 131 G HN 2.225 nan 8.290 nan 0.000 0.484 132 I N -2.499 118.025 120.570 -0.077 0.000 3.095 132 I HA 0.737 4.908 4.170 0.001 0.000 0.310 132 I C -1.044 175.056 176.117 -0.029 0.000 1.196 132 I CA -1.395 59.871 61.300 -0.057 0.000 0.985 132 I CB 2.154 40.169 38.000 0.024 0.000 1.250 132 I HN 0.473 nan 8.210 nan 0.000 0.446 133 L N 3.263 124.485 121.223 -0.002 0.000 2.349 133 L HA 0.763 5.103 4.340 0.001 0.000 0.275 133 L C 0.183 177.105 176.870 0.086 0.000 1.115 133 L CA -0.177 54.678 54.840 0.026 0.000 0.820 133 L CB 1.311 43.379 42.059 0.015 0.000 1.135 133 L HN 0.908 nan 8.230 nan 0.000 0.445 134 A N 2.854 125.766 122.820 0.153 0.000 2.606 134 A HA 0.877 5.197 4.320 0.001 0.000 0.293 134 A C -1.333 176.515 177.584 0.441 0.000 1.082 134 A CA -0.457 51.762 52.037 0.303 0.000 0.685 134 A CB 1.782 20.979 19.000 0.329 0.000 1.284 134 A HN 0.707 nan 8.150 nan 0.000 0.408 135 A N 1.579 124.634 122.820 0.392 0.000 2.331 135 A HA 0.852 5.173 4.320 0.001 0.000 0.320 135 A C -2.998 174.637 177.584 0.085 0.000 1.138 135 A CA -1.827 50.327 52.037 0.194 0.000 0.790 135 A CB 0.833 19.854 19.000 0.035 0.000 1.206 135 A HN 0.455 nan 8.150 nan 0.000 0.470 136 P HA 0.197 nan 4.420 nan 0.000 0.268 136 P C -0.302 176.871 177.300 -0.211 0.000 1.205 136 P CA -0.079 62.607 63.100 -0.689 0.000 0.771 136 P CB 0.697 31.901 31.700 -0.828 0.000 0.858 137 V N 5.328 125.147 119.914 -0.158 0.000 2.572 137 V HA 0.038 4.159 4.120 0.001 0.000 0.291 137 V C 1.601 177.673 176.094 -0.037 0.000 1.039 137 V CA 0.448 62.767 62.300 0.033 0.000 1.055 137 V CB 0.493 32.298 31.823 -0.029 0.000 0.969 137 V HN 0.577 nan 8.190 nan 0.000 0.482 138 R N 1.675 122.181 120.500 0.010 0.000 2.102 138 R HA 0.190 4.531 4.340 0.001 0.000 0.208 138 R C 0.394 176.692 176.300 -0.004 0.000 1.131 138 R CA 0.148 56.235 56.100 -0.022 0.000 1.054 138 R CB -0.226 30.056 30.300 -0.029 0.000 0.954 138 R HN 0.675 nan 8.270 nan 0.000 0.465 139 D N 1.875 122.287 120.400 0.020 0.000 2.378 139 D HA 0.011 4.651 4.640 0.001 0.000 0.238 139 D C -0.106 176.201 176.300 0.011 0.000 1.180 139 D CA 0.723 54.734 54.000 0.017 0.000 0.895 139 D CB 0.644 41.463 40.800 0.031 0.000 1.192 139 D HN -0.082 nan 8.370 nan 0.000 0.438 140 T N 2.193 116.750 114.554 0.006 0.000 2.851 140 T HA 0.190 4.540 4.350 0.001 0.000 0.298 140 T C 0.436 175.136 174.700 0.001 0.000 0.977 140 T CA -0.461 61.641 62.100 0.002 0.000 1.126 140 T CB 0.449 69.318 68.868 0.002 0.000 0.916 140 T HN 0.100 nan 8.240 nan 0.000 0.529 141 M N 3.544 123.142 119.600 -0.004 0.000 2.404 141 M HA 0.490 4.970 4.480 0.001 0.000 0.338 141 M C -0.078 176.203 176.300 -0.032 0.000 1.150 141 M CA -0.959 54.332 55.300 -0.015 0.000 1.016 141 M CB 1.459 34.047 32.600 -0.019 0.000 1.672 141 M HN 0.296 nan 8.290 nan 0.000 0.448 142 K N 1.751 122.120 120.400 -0.051 0.000 2.316 142 K HA 0.576 4.896 4.320 0.001 0.000 0.251 142 K C -0.734 175.783 176.600 -0.138 0.000 0.934 142 K CA -0.831 55.402 56.287 -0.091 0.000 0.802 142 K CB 2.513 34.974 32.500 -0.065 0.000 1.171 142 K HN 0.485 nan 8.250 nan 0.000 0.426 143 R N 1.123 121.462 120.500 -0.268 0.000 2.255 143 R HA 0.496 4.837 4.340 0.001 0.000 0.326 143 R C -0.781 175.385 176.300 -0.223 0.000 0.986 143 R CA -0.232 55.694 56.100 -0.289 0.000 0.847 143 R CB 0.910 30.883 30.300 -0.544 0.000 1.111 143 R HN 0.772 nan 8.270 nan 0.000 0.452 144 A N 3.585 126.337 122.820 -0.115 0.000 2.304 144 A HA 0.312 4.633 4.320 0.001 0.000 0.271 144 A C -0.478 177.079 177.584 -0.044 0.000 1.091 144 A CA -0.496 51.500 52.037 -0.067 0.000 0.812 144 A CB 0.237 19.213 19.000 -0.039 0.000 1.056 144 A HN 0.842 nan 8.150 nan 0.000 0.489 145 E N 1.978 122.167 120.200 -0.019 0.000 2.373 145 E HA 0.209 4.559 4.350 0.001 0.000 0.267 145 E C -2.206 174.396 176.600 0.004 0.000 1.032 145 E CA -1.611 54.792 56.400 0.005 0.000 0.889 145 E CB 0.288 29.996 29.700 0.012 0.000 0.984 145 E HN 0.449 nan 8.360 nan 0.000 0.425 146 P HA -0.103 nan 4.420 nan 0.000 0.258 146 P C 0.562 177.867 177.300 0.007 0.000 1.187 146 P CA 0.810 63.916 63.100 0.010 0.000 0.767 146 P CB 0.356 32.065 31.700 0.016 0.000 0.770 147 G N 2.680 111.482 108.800 0.004 0.000 2.194 147 G HA2 -0.191 3.770 3.960 0.001 0.000 0.236 147 G HA3 -0.191 3.770 3.960 0.001 0.000 0.236 147 G C -0.068 174.833 174.900 0.001 0.000 0.987 147 G CA 0.396 45.498 45.100 0.003 0.000 0.635 147 G HN 0.791 nan 8.290 nan 0.000 0.520 148 K N -1.287 119.113 120.400 -0.000 0.000 2.548 148 K HA 0.470 4.790 4.320 0.001 0.000 0.282 148 K C -0.565 176.032 176.600 -0.005 0.000 1.006 148 K CA -0.956 55.330 56.287 -0.001 0.000 0.892 148 K CB 0.527 33.028 32.500 0.001 0.000 1.499 148 K HN -0.018 nan 8.250 nan 0.000 0.433 149 N N 0.117 118.814 118.700 -0.005 0.000 2.843 149 N HA 0.140 4.881 4.740 0.001 0.000 0.284 149 N C -1.073 174.432 175.510 -0.008 0.000 1.274 149 N CA -0.289 52.756 53.050 -0.007 0.000 1.045 149 N CB 0.539 39.022 38.487 -0.006 0.000 1.370 149 N HN 0.510 nan 8.380 nan 0.000 0.525 150 A N 0.771 123.586 122.820 -0.008 0.000 2.350 150 A HA 0.496 4.817 4.320 0.001 0.000 0.324 150 A C 0.033 177.609 177.584 -0.014 0.000 1.118 150 A CA -0.634 51.399 52.037 -0.007 0.000 0.783 150 A CB 0.990 19.990 19.000 -0.000 0.000 1.236 150 A HN 0.271 nan 8.150 nan 0.000 0.457 151 I N 2.593 123.154 120.570 -0.015 0.000 2.517 151 I HA 0.135 4.306 4.170 0.001 0.000 0.285 151 I C 1.442 177.549 176.117 -0.015 0.000 1.106 151 I CA -0.023 61.259 61.300 -0.030 0.000 1.402 151 I CB 1.326 39.312 38.000 -0.024 0.000 1.399 151 I HN 0.838 nan 8.210 nan 0.000 0.535 152 A N 7.032 129.828 122.820 -0.041 0.000 1.874 152 A HA 0.022 4.343 4.320 0.001 0.000 0.214 152 A C 0.719 178.382 177.584 0.131 0.000 1.189 152 A CA 1.209 53.272 52.037 0.044 0.000 0.615 152 A CB -0.061 18.977 19.000 0.062 0.000 0.830 152 A HN 0.877 nan 8.150 nan 0.000 0.443 153 H N -3.810 115.263 119.070 0.005 0.000 2.904 153 H HA 0.301 4.858 4.556 0.001 0.000 0.290 153 H C -1.680 173.651 175.328 0.005 0.000 1.437 153 H CA -0.262 55.789 56.048 0.005 0.000 1.147 153 H CB -0.153 29.613 29.762 0.006 0.000 1.824 153 H HN -0.059 nan 8.280 nan 0.000 0.505 154 T N 1.666 116.285 114.554 0.110 0.000 2.845 154 T HA 0.361 4.712 4.350 0.001 0.000 0.288 154 T C 0.193 174.966 174.700 0.121 0.000 0.980 154 T CA -0.558 61.570 62.100 0.046 0.000 1.071 154 T CB 1.114 70.012 68.868 0.049 0.000 0.941 154 T HN 0.329 nan 8.240 nan 0.000 0.487 155 V N 4.172 124.113 119.914 0.045 0.000 2.406 155 V HA 0.129 4.250 4.120 0.001 0.000 0.272 155 V C 0.692 176.819 176.094 0.055 0.000 1.043 155 V CA -0.820 61.527 62.300 0.078 0.000 0.915 155 V CB 1.191 33.029 31.823 0.026 0.000 0.988 155 V HN 0.841 nan 8.190 nan 0.000 0.466 156 D N 4.865 125.305 120.400 0.065 0.000 2.502 156 D HA -0.043 4.598 4.640 0.001 0.000 0.249 156 D C 1.421 177.739 176.300 0.030 0.000 1.188 156 D CA 0.075 54.101 54.000 0.043 0.000 0.890 156 D CB 0.697 41.524 40.800 0.045 0.000 1.140 156 D HN 0.689 nan 8.370 nan 0.000 0.505 157 R N 2.798 123.305 120.500 0.012 0.000 2.299 157 R HA -0.042 4.299 4.340 0.001 0.000 0.197 157 R C 0.390 176.678 176.300 -0.020 0.000 0.971 157 R CA -0.355 55.740 56.100 -0.009 0.000 1.030 157 R CB -0.120 30.168 30.300 -0.021 0.000 0.932 157 R HN 0.127 nan 8.270 nan 0.000 0.477 158 N N 1.093 119.794 118.700 0.002 0.000 2.431 158 N HA 0.118 4.859 4.740 0.001 0.000 0.265 158 N C 0.525 176.068 175.510 0.054 0.000 1.184 158 N CA 1.352 54.407 53.050 0.008 0.000 0.943 158 N CB 0.908 39.407 38.487 0.021 0.000 1.080 158 N HN 0.405 nan 8.380 nan 0.000 0.477 159 G N 2.126 110.973 108.800 0.079 0.000 2.141 159 G HA2 -0.247 3.714 3.960 0.001 0.000 0.242 159 G HA3 -0.247 3.714 3.960 0.001 0.000 0.242 159 G C -0.401 174.692 174.900 0.322 0.000 0.982 159 G CA 0.234 45.482 45.100 0.246 0.000 0.662 159 G HN 0.616 nan 8.290 nan 0.000 0.527 160 L N 0.210 121.513 121.223 0.133 0.000 2.295 160 L HA 0.901 5.242 4.340 0.001 0.000 0.285 160 L C -0.645 176.264 176.870 0.065 0.000 1.035 160 L CA -1.333 53.592 54.840 0.142 0.000 0.806 160 L CB 0.546 42.620 42.059 0.024 0.000 1.214 160 L HN 0.140 nan 8.230 nan 0.000 0.426 161 W N 2.537 123.833 121.300 -0.007 0.000 2.950 161 W HA 0.445 5.105 4.660 0.001 0.000 0.340 161 W C -0.691 175.815 176.519 -0.021 0.000 1.139 161 W CA -0.448 56.915 57.345 0.030 0.000 1.188 161 W CB 0.977 30.472 29.460 0.058 0.000 1.426 161 W HN 0.433 nan 8.180 nan 0.000 0.531 162 H N 1.275 120.492 119.070 0.244 0.000 2.668 162 H HA 0.532 5.089 4.556 0.001 0.000 0.303 162 H C 0.309 175.746 175.328 0.183 0.000 1.074 162 H CA -0.186 55.957 56.048 0.158 0.000 1.406 162 H CB 0.735 30.554 29.762 0.095 0.000 1.442 162 H HN 0.455 nan 8.280 nan 0.000 0.482 163 A N 5.031 127.985 122.820 0.224 0.000 2.409 163 A HA 0.431 4.752 4.320 0.001 0.000 0.262 163 A C -0.278 177.402 177.584 0.160 0.000 1.113 163 A CA -0.227 51.914 52.037 0.174 0.000 0.790 163 A CB 0.015 19.092 19.000 0.128 0.000 1.046 163 A HN 0.696 nan 8.150 nan 0.000 0.496 164 L N 1.009 122.316 121.223 0.140 0.000 2.177 164 L HA 0.782 5.123 4.340 0.001 0.000 0.255 164 L C 0.595 177.533 176.870 0.114 0.000 1.065 164 L CA -0.721 54.190 54.840 0.117 0.000 0.982 164 L CB 2.067 44.187 42.059 0.102 0.000 1.559 164 L HN 0.825 nan 8.230 nan 0.000 0.492 165 T N -2.999 111.636 114.554 0.134 0.000 2.864 165 T HA 0.588 4.939 4.350 0.001 0.000 0.299 165 T C -2.917 171.901 174.700 0.197 0.000 1.166 165 T CA -2.009 60.200 62.100 0.181 0.000 1.007 165 T CB 2.035 71.041 68.868 0.229 0.000 1.219 165 T HN 0.119 nan 8.240 nan 0.000 0.506 166 P HA 0.230 nan 4.420 nan 0.000 0.271 166 P C -0.821 176.495 177.300 0.027 0.000 1.233 166 P CA -0.303 62.839 63.100 0.069 0.000 0.789 166 P CB 0.273 31.917 31.700 -0.094 0.000 0.951 167 Q N 0.820 120.641 119.800 0.035 0.000 2.310 167 Q HA 0.442 4.782 4.340 0.001 0.000 0.270 167 Q C -1.463 174.395 176.000 -0.238 0.000 1.025 167 Q CA -0.504 55.231 55.803 -0.114 0.000 0.772 167 Q CB 1.762 30.581 28.738 0.136 0.000 1.253 167 Q HN 0.341 nan 8.270 nan 0.000 0.450 168 F N 4.209 123.713 119.950 -0.744 0.000 2.402 168 F HA 0.576 5.103 4.527 0.001 0.000 0.355 168 F C -1.597 173.880 175.800 -0.539 0.000 1.123 168 F CA -1.166 56.570 58.000 -0.441 0.000 1.021 168 F CB 0.432 39.309 39.000 -0.206 0.000 1.160 168 F HN 0.426 nan 8.300 nan 0.000 0.451 169 F N 4.549 124.433 119.950 -0.109 0.000 2.643 169 F HA 0.559 5.087 4.527 0.001 0.000 0.314 169 F C -2.511 172.814 175.800 -0.792 0.000 1.096 169 F CA -2.680 55.097 58.000 -0.372 0.000 0.953 169 F CB 1.247 40.090 39.000 -0.262 0.000 1.345 169 F HN 0.228 nan 8.300 nan 0.000 0.468 170 P HA 0.107 nan 4.420 nan 0.000 0.268 170 P C 0.587 177.581 177.300 -0.510 0.000 1.204 170 P CA -0.135 62.255 63.100 -1.184 0.000 0.768 170 P CB 0.768 31.863 31.700 -1.008 0.000 0.842 171 R N 3.917 124.200 120.500 -0.361 0.000 2.097 171 R HA -0.216 4.125 4.340 0.001 0.000 0.236 171 R C 1.425 177.648 176.300 -0.128 0.000 1.135 171 R CA 2.211 58.216 56.100 -0.159 0.000 0.934 171 R CB -0.552 29.689 30.300 -0.098 0.000 0.846 171 R HN 0.537 nan 8.270 nan 0.000 0.431 172 E N 0.207 120.314 120.200 -0.155 0.000 2.106 172 E HA -0.192 4.159 4.350 0.001 0.000 0.192 172 E C 1.959 178.504 176.600 -0.091 0.000 0.984 172 E CA 1.031 57.368 56.400 -0.104 0.000 0.806 172 E CB -0.156 29.475 29.700 -0.115 0.000 0.750 172 E HN 0.140 nan 8.360 nan 0.000 0.458 173 L N 0.896 121.997 121.223 -0.203 0.000 2.046 173 L HA -0.159 4.181 4.340 0.001 0.000 0.208 173 L C 2.148 178.857 176.870 -0.269 0.000 1.077 173 L CA 1.321 55.997 54.840 -0.272 0.000 0.747 173 L CB -0.431 41.370 42.059 -0.430 0.000 0.896 173 L HN 0.137 nan 8.230 nan 0.000 0.432 174 L N -0.827 120.247 121.223 -0.248 0.000 2.046 174 L HA -0.238 4.103 4.340 0.001 0.000 0.208 174 L C 2.568 179.357 176.870 -0.134 0.000 1.077 174 L CA 2.300 56.995 54.840 -0.242 0.000 0.747 174 L CB -0.886 41.090 42.059 -0.138 0.000 0.896 174 L HN 0.597 nan 8.230 nan 0.000 0.432 175 H N -0.716 118.269 119.070 -0.141 0.000 2.290 175 H HA -0.181 4.376 4.556 0.001 0.000 0.298 175 H C 1.790 177.065 175.328 -0.088 0.000 1.087 175 H CA 2.362 58.352 56.048 -0.096 0.000 1.291 175 H CB -0.102 29.613 29.762 -0.078 0.000 1.369 175 H HN 0.402 nan 8.280 nan 0.000 0.492 176 D N -0.432 119.947 120.400 -0.033 0.000 2.117 176 D HA -0.152 4.489 4.640 0.001 0.000 0.197 176 D C 2.466 178.706 176.300 -0.100 0.000 0.987 176 D CA 1.334 55.296 54.000 -0.064 0.000 0.829 176 D CB -0.810 39.998 40.800 0.014 0.000 0.961 176 D HN 0.435 nan 8.370 nan 0.000 0.460 177 C N 0.222 119.454 119.300 -0.114 0.000 2.446 177 C HA -0.033 4.428 4.460 0.001 0.000 0.277 177 C C 2.847 177.789 174.990 -0.081 0.000 1.275 177 C CA 0.188 59.161 59.018 -0.075 0.000 1.727 177 C CB -1.006 26.645 27.740 -0.148 0.000 2.010 177 C HN 0.301 nan 8.230 nan 0.000 0.486 178 L N -0.015 121.118 121.223 -0.150 0.000 2.217 178 L HA -0.086 4.255 4.340 0.001 0.000 0.211 178 L C 2.654 179.430 176.870 -0.157 0.000 1.107 178 L CA 1.339 56.091 54.840 -0.146 0.000 0.783 178 L CB -0.618 41.349 42.059 -0.152 0.000 0.919 178 L HN 0.320 nan 8.230 nan 0.000 0.442 179 T N -0.982 113.441 114.554 -0.218 0.000 2.777 179 T HA -0.198 4.152 4.350 0.001 0.000 0.266 179 T C 2.042 176.679 174.700 -0.105 0.000 1.040 179 T CA 1.278 63.250 62.100 -0.214 0.000 1.141 179 T CB -0.079 68.589 68.868 -0.334 0.000 0.868 179 T HN 0.250 nan 8.240 nan 0.000 0.444 180 R N 0.765 121.231 120.500 -0.056 0.000 2.073 180 R HA 0.058 4.399 4.340 0.001 0.000 0.229 180 R C 2.594 178.931 176.300 0.062 0.000 1.120 180 R CA 1.253 57.368 56.100 0.024 0.000 0.967 180 R CB -0.436 29.904 30.300 0.068 0.000 0.862 180 R HN 0.324 nan 8.270 nan 0.000 0.436 181 A N 1.229 124.071 122.820 0.036 0.000 1.908 181 A HA -0.158 4.163 4.320 0.001 0.000 0.218 181 A C 2.178 179.626 177.584 -0.227 0.000 1.181 181 A CA 1.371 53.310 52.037 -0.163 0.000 0.627 181 A CB -0.569 18.316 19.000 -0.192 0.000 0.818 181 A HN 0.364 nan 8.150 nan 0.000 0.445 182 L N -0.652 120.487 121.223 -0.140 0.000 2.072 182 L HA -0.171 4.169 4.340 0.001 0.000 0.205 182 L C 2.562 179.380 176.870 -0.087 0.000 1.079 182 L CA 1.571 56.339 54.840 -0.120 0.000 0.752 182 L CB -0.601 41.398 42.059 -0.100 0.000 0.906 182 L HN 0.630 nan 8.230 nan 0.000 0.436 183 N N 0.331 118.996 118.700 -0.058 0.000 2.166 183 N HA -0.211 4.530 4.740 0.001 0.000 0.186 183 N C 1.238 176.737 175.510 -0.019 0.000 1.019 183 N CA 1.013 54.044 53.050 -0.032 0.000 0.856 183 N CB 0.171 38.649 38.487 -0.015 0.000 0.993 183 N HN 0.413 nan 8.380 nan 0.000 0.426 184 E N -0.426 119.768 120.200 -0.010 0.000 2.437 184 E HA 0.093 4.444 4.350 0.001 0.000 0.189 184 E C 0.375 176.948 176.600 -0.044 0.000 1.054 184 E CA -0.018 56.394 56.400 0.020 0.000 0.874 184 E CB 0.194 29.986 29.700 0.153 0.000 1.011 184 E HN 0.480 nan 8.360 nan 0.000 0.474 185 G N 1.737 110.482 108.800 -0.092 0.000 2.366 185 G HA2 -0.306 3.655 3.960 0.001 0.000 0.299 185 G HA3 -0.306 3.655 3.960 0.001 0.000 0.299 185 G C 0.207 175.004 174.900 -0.172 0.000 1.020 185 G CA 0.267 45.302 45.100 -0.109 0.000 1.026 185 G HN 0.411 nan 8.290 nan 0.000 0.512 186 A N -0.241 122.377 122.820 -0.337 0.000 2.322 186 A HA 0.771 5.092 4.320 0.001 0.000 0.269 186 A C 0.868 178.267 177.584 -0.308 0.000 1.094 186 A CA 0.450 52.191 52.037 -0.492 0.000 0.807 186 A CB 0.616 18.812 19.000 -1.341 0.000 1.047 186 A HN 0.806 nan 8.150 nan 0.000 0.487 187 T N 2.695 117.121 114.554 -0.214 0.000 2.775 187 T HA 0.372 4.723 4.350 0.001 0.000 0.287 187 T C -0.022 174.602 174.700 -0.127 0.000 0.909 187 T CA 0.695 62.720 62.100 -0.126 0.000 1.081 187 T CB -0.880 67.948 68.868 -0.067 0.000 0.891 187 T HN 0.366 nan 8.240 nan 0.000 0.544 188 I N 3.335 123.833 120.570 -0.119 0.000 2.377 188 I HA 0.304 4.475 4.170 0.001 0.000 0.293 188 I C 1.445 177.530 176.117 -0.053 0.000 0.987 188 I CA -0.673 60.570 61.300 -0.095 0.000 1.185 188 I CB 1.921 39.853 38.000 -0.113 0.000 1.341 188 I HN 0.649 nan 8.210 nan 0.000 0.455 189 T N 0.587 115.124 114.554 -0.030 0.000 3.571 189 T HA 0.176 4.526 4.350 0.001 0.000 0.217 189 T C 0.244 174.946 174.700 0.004 0.000 0.925 189 T CA -0.097 61.998 62.100 -0.008 0.000 1.376 189 T CB -0.155 68.717 68.868 0.007 0.000 1.375 189 T HN 0.587 nan 8.240 nan 0.000 0.404 190 D N 0.837 121.251 120.400 0.023 0.000 2.487 190 D HA 0.375 5.015 4.640 0.001 0.000 0.262 190 D C 0.788 177.111 176.300 0.038 0.000 1.130 190 D CA -0.671 53.358 54.000 0.048 0.000 1.038 190 D CB 0.673 41.523 40.800 0.084 0.000 1.142 190 D HN 0.127 nan 8.370 nan 0.000 0.575 191 E N -0.223 120.026 120.200 0.082 0.000 2.110 191 E HA -0.043 4.308 4.350 0.001 0.000 0.193 191 E C 1.933 178.476 176.600 -0.095 0.000 0.988 191 E CA 1.841 58.253 56.400 0.020 0.000 0.804 191 E CB -0.645 29.169 29.700 0.189 0.000 0.745 191 E HN 0.551 nan 8.360 nan 0.000 0.458 192 A N 0.878 123.766 122.820 0.114 0.000 1.908 192 A HA -0.243 4.077 4.320 0.001 0.000 0.218 192 A C 2.311 179.884 177.584 -0.017 0.000 1.181 192 A CA 2.207 54.303 52.037 0.098 0.000 0.627 192 A CB -0.991 18.149 19.000 0.234 0.000 0.818 192 A HN 0.364 nan 8.150 nan 0.000 0.445 193 S N -0.006 115.698 115.700 0.006 0.000 2.440 193 S HA 0.040 4.511 4.470 0.001 0.000 0.238 193 S C 1.902 176.497 174.600 -0.009 0.000 1.010 193 S CA 1.340 59.541 58.200 0.002 0.000 0.972 193 S CB -0.522 62.679 63.200 0.003 0.000 0.774 193 S HN 0.898 nan 8.310 nan 0.000 0.501 194 A N 1.809 124.590 122.820 -0.064 0.000 1.930 194 A HA 0.254 4.575 4.320 0.001 0.000 0.215 194 A C 2.276 179.845 177.584 -0.025 0.000 1.176 194 A CA 0.903 52.906 52.037 -0.057 0.000 0.632 194 A CB -0.549 18.373 19.000 -0.130 0.000 0.819 194 A HN 0.481 nan 8.150 nan 0.000 0.445 195 L N -0.027 121.112 121.223 -0.139 0.000 2.056 195 L HA -0.154 4.186 4.340 0.001 0.000 0.207 195 L C 2.382 179.307 176.870 0.092 0.000 1.078 195 L CA 1.981 56.774 54.840 -0.077 0.000 0.749 195 L CB -1.481 40.421 42.059 -0.262 0.000 0.901 195 L HN 0.533 nan 8.230 nan 0.000 0.433 196 E N -0.964 119.240 120.200 0.007 0.000 2.085 196 E HA -0.295 4.056 4.350 0.001 0.000 0.194 196 E C 2.056 178.645 176.600 -0.019 0.000 0.994 196 E CA 1.446 57.810 56.400 -0.059 0.000 0.801 196 E CB -0.302 29.371 29.700 -0.045 0.000 0.743 196 E HN 0.395 nan 8.360 nan 0.000 0.453 197 Y N 0.398 120.661 120.300 -0.063 0.000 2.256 197 Y HA -0.218 4.333 4.550 0.001 0.000 0.288 197 Y C 1.616 177.491 175.900 -0.043 0.000 1.155 197 Y CA 0.854 58.923 58.100 -0.052 0.000 1.203 197 Y CB -0.058 38.374 38.460 -0.046 0.000 0.980 197 Y HN 0.043 nan 8.280 nan 0.000 0.530 198 C N 0.569 119.843 119.300 -0.044 0.000 2.625 198 C HA 0.467 4.928 4.460 0.001 0.000 0.285 198 C C 1.787 176.638 174.990 -0.231 0.000 1.279 198 C CA 0.604 59.566 59.018 -0.093 0.000 1.698 198 C CB -1.044 26.803 27.740 0.178 0.000 1.821 198 C HN 0.890 nan 8.230 nan 0.000 0.600 199 G N 0.176 108.816 108.800 -0.267 0.000 2.157 199 G HA2 -0.231 3.729 3.960 0.001 0.000 0.239 199 G HA3 -0.231 3.729 3.960 0.001 0.000 0.239 199 G C -0.117 174.513 174.900 -0.449 0.000 0.982 199 G CA -0.341 44.542 45.100 -0.362 0.000 0.650 199 G HN 0.457 nan 8.290 nan 0.000 0.527 200 F N -0.070 119.780 119.950 -0.167 0.000 2.378 200 F HA 0.720 5.248 4.527 0.001 0.000 0.325 200 F C 0.839 176.456 175.800 -0.306 0.000 1.097 200 F CA -0.550 57.396 58.000 -0.091 0.000 1.079 200 F CB 1.209 40.168 39.000 -0.068 0.000 1.240 200 F HN 0.059 nan 8.300 nan 0.000 0.519 201 H N 0.183 119.378 119.070 0.208 0.000 2.569 201 H HA 0.332 4.889 4.556 0.001 0.000 0.247 201 H C -2.475 172.935 175.328 0.135 0.000 1.346 201 H CA -1.949 54.173 56.048 0.125 0.000 1.502 201 H CB 0.070 29.870 29.762 0.065 0.000 1.512 201 H HN 0.220 nan 8.280 nan 0.000 0.502 202 P HA -0.016 nan 4.420 nan 0.000 0.268 202 P C 0.097 177.471 177.300 0.124 0.000 1.208 202 P CA -0.214 63.019 63.100 0.222 0.000 0.777 202 P CB 0.856 32.759 31.700 0.337 0.000 0.875 203 Q N 1.089 120.942 119.800 0.089 0.000 2.354 203 Q HA 0.283 4.623 4.340 0.001 0.000 0.244 203 Q C -0.339 175.612 176.000 -0.083 0.000 0.969 203 Q CA -0.061 55.743 55.803 0.001 0.000 0.885 203 Q CB 0.540 29.287 28.738 0.015 0.000 1.241 203 Q HN 0.426 nan 8.270 nan 0.000 0.461 204 L N 1.680 122.774 121.223 -0.215 0.000 2.280 204 L HA 0.370 4.710 4.340 0.001 0.000 0.287 204 L C -0.590 176.091 176.870 -0.314 0.000 1.023 204 L CA -0.732 53.873 54.840 -0.393 0.000 0.819 204 L CB 1.452 42.975 42.059 -0.894 0.000 1.212 204 L HN 0.188 nan 8.230 nan 0.000 0.420 205 V N 3.137 122.950 119.914 -0.167 0.000 2.334 205 V HA 0.164 4.285 4.120 0.001 0.000 0.281 205 V C 0.263 176.376 176.094 0.031 0.000 1.016 205 V CA -0.737 61.527 62.300 -0.061 0.000 0.832 205 V CB 1.479 33.279 31.823 -0.039 0.000 0.999 205 V HN 0.731 nan 8.190 nan 0.000 0.439 206 E N 3.725 124.013 120.200 0.147 0.000 2.415 206 E HA 0.404 4.755 4.350 0.001 0.000 0.263 206 E C 0.337 177.028 176.600 0.151 0.000 0.995 206 E CA 0.271 56.856 56.400 0.309 0.000 0.915 206 E CB 0.724 30.646 29.700 0.370 0.000 0.951 206 E HN 0.825 nan 8.360 nan 0.000 0.449 207 G N 3.669 112.551 108.800 0.137 0.000 2.730 207 G HA2 0.391 4.351 3.960 0.001 0.000 0.289 207 G HA3 0.391 4.351 3.960 0.001 0.000 0.289 207 G C -1.001 173.904 174.900 0.008 0.000 1.341 207 G CA -1.029 44.101 45.100 0.049 0.000 0.932 207 G HN 0.564 nan 8.290 nan 0.000 0.481 208 R N -0.173 120.293 120.500 -0.057 0.000 2.590 208 R HA 0.325 4.666 4.340 0.001 0.000 0.274 208 R C 1.248 177.455 176.300 -0.154 0.000 1.061 208 R CA 0.362 56.387 56.100 -0.125 0.000 1.081 208 R CB 1.046 31.212 30.300 -0.223 0.000 0.984 208 R HN 0.518 nan 8.270 nan 0.000 0.448 209 A N 2.529 125.247 122.820 -0.169 0.000 2.168 209 A HA -0.128 4.193 4.320 0.001 0.000 0.215 209 A C 1.187 178.607 177.584 -0.273 0.000 1.152 209 A CA 1.184 53.111 52.037 -0.183 0.000 0.716 209 A CB -0.210 18.691 19.000 -0.164 0.000 0.794 209 A HN 0.860 nan 8.150 nan 0.000 0.465 210 D N -0.428 119.700 120.400 -0.453 0.000 2.363 210 D HA -0.084 4.557 4.640 0.001 0.000 0.226 210 D C 0.364 176.366 176.300 -0.497 0.000 1.020 210 D CA 0.125 53.608 54.000 -0.862 0.000 0.892 210 D CB -0.704 39.331 40.800 -1.276 0.000 0.900 210 D HN 0.261 nan 8.370 nan 0.000 0.531 211 N N 1.322 119.855 118.700 -0.279 0.000 3.050 211 N HA 0.100 4.840 4.740 0.001 0.000 0.289 211 N C -0.092 175.397 175.510 -0.035 0.000 1.209 211 N CA -0.470 52.501 53.050 -0.131 0.000 1.154 211 N CB -0.650 37.782 38.487 -0.093 0.000 1.444 211 N HN 0.396 nan 8.380 nan 0.000 0.529 212 I N -1.944 118.631 120.570 0.009 0.000 2.797 212 I HA 0.467 4.638 4.170 0.001 0.000 0.310 212 I C 0.152 176.305 176.117 0.059 0.000 0.990 212 I CA -1.064 60.272 61.300 0.061 0.000 1.228 212 I CB 1.170 39.255 38.000 0.141 0.000 1.406 212 I HN 0.037 nan 8.210 nan 0.000 0.534 213 K N 3.642 124.071 120.400 0.047 0.000 2.265 213 K HA 0.464 4.785 4.320 0.001 0.000 0.267 213 K C -1.256 175.361 176.600 0.027 0.000 0.994 213 K CA -0.700 55.602 56.287 0.025 0.000 0.860 213 K CB 1.644 34.152 32.500 0.013 0.000 1.099 213 K HN 0.627 nan 8.250 nan 0.000 0.448 214 V N 5.244 125.169 119.914 0.020 0.000 2.397 214 V HA 0.045 4.166 4.120 0.001 0.000 0.262 214 V C 0.468 176.567 176.094 0.010 0.000 1.047 214 V CA 0.318 62.630 62.300 0.020 0.000 1.003 214 V CB 0.680 32.514 31.823 0.020 0.000 1.037 214 V HN 1.016 nan 8.190 nan 0.000 0.480 215 T N 4.117 118.679 114.554 0.014 0.000 3.028 215 T HA 0.228 4.579 4.350 0.001 0.000 0.250 215 T C 0.785 175.492 174.700 0.012 0.000 0.979 215 T CA -0.116 61.990 62.100 0.010 0.000 1.004 215 T CB 0.403 69.278 68.868 0.012 0.000 1.120 215 T HN 0.442 nan 8.240 nan 0.000 0.482 216 R N 1.116 121.624 120.500 0.013 0.000 2.720 216 R HA 0.479 4.820 4.340 0.001 0.000 0.272 216 R C -2.061 174.245 176.300 0.009 0.000 0.991 216 R CA -2.272 53.834 56.100 0.010 0.000 1.010 216 R CB 0.418 30.724 30.300 0.008 0.000 1.141 216 R HN -0.125 nan 8.270 nan 0.000 0.494 217 P HA -0.277 nan 4.420 nan 0.000 0.216 217 P C 0.702 178.002 177.300 0.001 0.000 1.157 217 P CA 1.447 64.551 63.100 0.007 0.000 0.880 217 P CB 0.227 31.930 31.700 0.005 0.000 0.791 218 E N -0.470 119.726 120.200 -0.006 0.000 2.204 218 E HA -0.210 4.140 4.350 0.001 0.000 0.194 218 E C 1.141 177.730 176.600 -0.019 0.000 0.989 218 E CA 1.285 57.674 56.400 -0.017 0.000 0.824 218 E CB -1.162 28.523 29.700 -0.024 0.000 0.756 218 E HN 0.266 nan 8.360 nan 0.000 0.477 219 D N 1.106 121.503 120.400 -0.005 0.000 2.182 219 D HA -0.129 4.512 4.640 0.001 0.000 0.201 219 D C 2.039 178.342 176.300 0.005 0.000 0.986 219 D CA 0.623 54.626 54.000 0.004 0.000 0.847 219 D CB -0.209 40.602 40.800 0.019 0.000 0.942 219 D HN 0.188 nan 8.370 nan 0.000 0.467 220 L N 1.108 122.335 121.223 0.006 0.000 1.994 220 L HA -0.122 4.219 4.340 0.001 0.000 0.208 220 L C 2.228 179.099 176.870 0.003 0.000 1.071 220 L CA 1.879 56.726 54.840 0.012 0.000 0.745 220 L CB -0.777 41.293 42.059 0.019 0.000 0.892 220 L HN -0.020 nan 8.230 nan 0.000 0.431 221 A N -0.905 121.909 122.820 -0.009 0.000 1.940 221 A HA -0.212 4.109 4.320 0.001 0.000 0.219 221 A C 2.229 179.794 177.584 -0.032 0.000 1.176 221 A CA 1.967 53.994 52.037 -0.017 0.000 0.631 221 A CB -0.992 17.987 19.000 -0.034 0.000 0.814 221 A HN 0.481 nan 8.150 nan 0.000 0.446 222 L N -0.356 120.824 121.223 -0.071 0.000 2.056 222 L HA 0.007 4.347 4.340 0.001 0.000 0.207 222 L C 2.657 179.442 176.870 -0.141 0.000 1.078 222 L CA 2.076 56.820 54.840 -0.159 0.000 0.749 222 L CB -0.857 41.096 42.059 -0.177 0.000 0.901 222 L HN 0.333 nan 8.230 nan 0.000 0.433 223 A N -0.674 122.136 122.820 -0.017 0.000 1.902 223 A HA -0.287 4.034 4.320 0.001 0.000 0.217 223 A C 2.328 179.933 177.584 0.034 0.000 1.181 223 A CA 1.838 53.911 52.037 0.061 0.000 0.623 223 A CB -0.777 18.250 19.000 0.044 0.000 0.818 223 A HN 0.631 nan 8.150 nan 0.000 0.443 224 E N -1.344 118.863 120.200 0.011 0.000 2.110 224 E HA -0.219 4.131 4.350 0.001 0.000 0.193 224 E C 1.742 178.365 176.600 0.037 0.000 0.988 224 E CA 1.399 57.805 56.400 0.010 0.000 0.804 224 E CB -0.290 29.424 29.700 0.023 0.000 0.745 224 E HN 0.594 nan 8.360 nan 0.000 0.458 225 F N 0.429 120.313 119.950 -0.109 0.000 2.102 225 F HA -0.212 4.316 4.527 0.001 0.000 0.298 225 F C 1.720 177.506 175.800 -0.023 0.000 1.105 225 F CA 1.684 59.612 58.000 -0.120 0.000 1.239 225 F CB -0.630 38.218 39.000 -0.254 0.000 0.991 225 F HN 0.089 nan 8.300 nan 0.000 0.474 226 Y N -0.828 119.389 120.300 -0.138 0.000 2.181 226 Y HA -0.240 4.311 4.550 0.001 0.000 0.288 226 Y C 2.365 178.167 175.900 -0.163 0.000 1.146 226 Y CA 0.674 58.644 58.100 -0.216 0.000 1.164 226 Y CB -0.412 38.014 38.460 -0.056 0.000 0.982 226 Y HN 0.163 nan 8.280 nan 0.000 0.515 227 L N -0.150 121.112 121.223 0.065 0.000 2.005 227 L HA -0.040 4.301 4.340 0.001 0.000 0.207 227 L C 1.278 178.136 176.870 -0.020 0.000 1.072 227 L CA 2.483 57.333 54.840 0.017 0.000 0.744 227 L CB -0.946 41.074 42.059 -0.065 0.000 0.895 227 L HN 0.284 nan 8.230 nan 0.000 0.433 228 T N 0.000 114.524 114.554 -0.050 0.000 3.816 228 T HA 0.000 4.351 4.350 0.001 0.000 0.228 228 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 228 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 228 T HN 0.000 nan 8.240 nan 0.000 0.658