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 1a0l_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPKK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.131 176.117 0.024 0.000 1.063 16 I CA 0.000 61.308 61.300 0.014 0.000 1.566 16 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 17 V N 5.660 125.587 119.914 0.022 0.000 2.446 17 V HA 0.666 4.786 4.120 -0.000 0.000 0.276 17 V C 1.198 177.300 176.094 0.013 0.000 1.030 17 V CA 1.218 63.530 62.300 0.021 0.000 1.033 17 V CB 0.237 32.070 31.823 0.017 0.000 0.993 17 V HN 1.135 nan 8.190 nan 0.000 0.477 18 G N 3.881 112.691 108.800 0.017 0.000 2.508 18 G HA2 0.371 4.331 3.960 -0.000 0.000 0.220 18 G HA3 0.371 4.331 3.960 -0.000 0.000 0.220 18 G C 0.425 175.337 174.900 0.021 0.000 1.287 18 G CA -0.450 44.657 45.100 0.013 0.000 0.916 18 G HN 2.327 nan 8.290 nan 0.000 0.574 19 G N -1.106 107.708 108.800 0.024 0.000 2.907 19 G HA2 0.390 4.350 3.960 -0.000 0.000 0.242 19 G HA3 0.390 4.350 3.960 -0.000 0.000 0.242 19 G C 0.119 175.057 174.900 0.063 0.000 1.448 19 G CA 1.452 46.585 45.100 0.055 0.000 0.911 19 G HN 2.351 nan 8.290 nan 0.000 0.553 20 Q N -1.101 118.753 119.800 0.090 0.000 2.892 20 Q HA 0.690 5.030 4.340 -0.000 0.000 0.307 20 Q C -0.256 175.779 176.000 0.058 0.000 1.039 20 Q CA -0.706 55.141 55.803 0.073 0.000 0.792 20 Q CB 1.435 30.225 28.738 0.087 0.000 1.504 20 Q HN 0.764 nan 8.270 nan 0.000 0.487 21 E N 0.284 120.508 120.200 0.039 0.000 2.290 21 E HA 0.404 4.754 4.350 -0.000 0.000 0.277 21 E C -0.902 175.705 176.600 0.012 0.000 1.035 21 E CA -0.213 56.193 56.400 0.010 0.000 0.873 21 E CB 0.917 30.622 29.700 0.008 0.000 1.029 21 E HN 0.570 nan 8.360 nan 0.000 0.419 22 A N 5.897 128.718 122.820 0.003 0.000 2.440 22 A HA 0.298 4.618 4.320 -0.000 0.000 0.251 22 A C -2.239 175.303 177.584 -0.070 0.000 1.089 22 A CA -1.256 50.801 52.037 0.034 0.000 0.779 22 A CB 0.096 19.206 19.000 0.182 0.000 1.022 22 A HN 0.557 nan 8.150 nan 0.000 0.492 23 P HA 0.036 nan 4.420 nan 0.000 0.267 23 P C 0.629 177.829 177.300 -0.166 0.000 1.201 23 P CA -0.002 63.008 63.100 -0.151 0.000 0.775 23 P CB 0.375 31.951 31.700 -0.206 0.000 0.854 24 R N 1.502 121.937 120.500 -0.108 0.000 2.395 24 R HA -0.050 4.290 4.340 -0.000 0.000 0.203 24 R C 0.157 176.430 176.300 -0.046 0.000 1.076 24 R CA 1.126 57.175 56.100 -0.085 0.000 1.059 24 R CB -0.433 29.832 30.300 -0.059 0.000 0.860 24 R HN 0.546 nan 8.270 nan 0.000 0.476 25 S N -2.140 113.484 115.700 -0.126 0.000 3.041 25 S HA 0.256 4.725 4.470 -0.000 0.000 0.250 25 S C 0.403 174.753 174.600 -0.417 0.000 0.898 25 S CA -0.853 57.269 58.200 -0.129 0.000 1.100 25 S CB 0.608 63.765 63.200 -0.071 0.000 1.149 25 S HN -0.012 nan 8.310 nan 0.000 0.540 26 K N 0.722 120.723 120.400 -0.665 0.000 2.308 26 K HA 0.282 4.602 4.320 -0.000 0.000 0.197 26 K C -0.794 174.718 176.600 -1.813 0.000 1.049 26 K CA 0.568 56.071 56.287 -1.306 0.000 0.991 26 K CB 0.163 31.698 32.500 -1.609 0.000 0.836 26 K HN 0.650 nan 8.250 nan 0.000 0.500 27 W N 2.527 123.349 121.300 -0.796 0.000 2.291 27 W HA 0.286 4.946 4.660 -0.000 0.000 0.288 27 W C -1.893 173.982 176.519 -1.074 0.000 0.976 27 W CA -1.631 54.927 57.345 -1.313 0.000 1.744 27 W CB 1.028 29.824 29.460 -1.107 0.000 1.815 27 W HN -0.087 nan 8.180 nan 0.000 0.396 28 P HA -0.199 nan 4.420 nan 0.000 0.221 28 P C 0.918 178.063 177.300 -0.259 0.000 1.145 28 P CA 1.697 64.515 63.100 -0.470 0.000 0.795 28 P CB 0.072 31.376 31.700 -0.660 0.000 0.775 29 W N -1.068 120.164 121.300 -0.113 0.000 3.180 29 W HA 0.289 4.949 4.660 -0.000 0.000 0.254 29 W C 0.645 177.167 176.519 0.004 0.000 1.318 29 W CA -0.510 56.812 57.345 -0.039 0.000 1.608 29 W CB -1.288 28.163 29.460 -0.015 0.000 1.124 29 W HN -0.209 nan 8.180 nan 0.000 0.694 30 Q N 2.126 121.879 119.800 -0.078 0.000 2.352 30 Q HA 0.305 4.645 4.340 -0.000 0.000 0.260 30 Q C -0.002 176.078 176.000 0.134 0.000 0.976 30 Q CA 0.189 55.986 55.803 -0.010 0.000 0.881 30 Q CB 1.825 30.437 28.738 -0.209 0.000 1.235 30 Q HN 0.260 nan 8.270 nan 0.000 0.419 31 V N -1.022 119.023 119.914 0.219 0.000 3.147 31 V HA 0.765 4.885 4.120 -0.000 0.000 0.306 31 V C -1.086 175.231 176.094 0.371 0.000 1.209 31 V CA -0.811 61.644 62.300 0.257 0.000 1.023 31 V CB 2.373 34.283 31.823 0.146 0.000 1.059 31 V HN 0.641 nan 8.190 nan 0.000 0.435 32 S N 2.803 118.640 115.700 0.229 0.000 2.478 32 S HA 0.741 5.211 4.470 -0.000 0.000 0.312 32 S C -0.769 173.864 174.600 0.055 0.000 1.094 32 S CA -0.723 57.585 58.200 0.181 0.000 1.081 32 S CB 0.822 63.892 63.200 -0.217 0.000 1.007 32 S HN 0.842 nan 8.310 nan 0.000 0.475 33 L N 5.320 126.502 121.223 -0.069 0.000 2.312 33 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 33 L C 0.202 177.149 176.870 0.130 0.000 1.070 33 L CA -0.786 53.989 54.840 -0.108 0.000 0.805 33 L CB 0.846 42.584 42.059 -0.535 0.000 1.174 33 L HN 0.541 nan 8.230 nan 0.000 0.434 34 R N 2.711 123.435 120.500 0.374 0.000 2.621 34 R HA 0.610 4.950 4.340 -0.000 0.000 0.292 34 R C -1.023 175.604 176.300 0.545 0.000 0.969 34 R CA -0.770 55.628 56.100 0.497 0.000 0.887 34 R CB 2.173 32.733 30.300 0.434 0.000 1.180 34 R HN 0.338 nan 8.270 nan 0.000 0.450 35 V N 0.218 120.279 119.914 0.245 0.000 2.547 35 V HA 0.300 4.420 4.120 -0.000 0.000 0.299 35 V C 0.156 176.103 176.094 -0.245 0.000 1.040 35 V CA -1.128 61.124 62.300 -0.080 0.000 0.913 35 V CB 1.469 33.031 31.823 -0.435 0.000 0.992 35 V HN 0.722 nan 8.190 nan 0.000 0.449 36 H N 4.141 122.799 119.070 -0.687 0.000 2.848 36 H HA 0.332 4.888 4.556 -0.000 0.000 0.317 36 H C 0.090 174.969 175.328 -0.748 0.000 1.046 36 H CA -0.354 54.879 56.048 -1.358 0.000 1.470 36 H CB 0.142 29.069 29.762 -1.392 0.000 1.483 36 H HN 0.722 nan 8.280 nan 0.000 0.548 37 Y N 1.790 121.823 120.300 -0.446 0.000 3.103 37 Y HA -0.168 4.381 4.550 -0.000 0.000 0.349 37 Y C -0.292 175.376 175.900 -0.387 0.000 1.277 37 Y CA -0.869 57.005 58.100 -0.376 0.000 1.493 37 Y CB 0.051 38.367 38.460 -0.240 0.000 1.290 37 Y HN 0.625 nan 8.280 nan 0.000 0.651 38 W N 4.962 126.246 121.300 -0.027 0.000 2.518 38 W HA 0.205 4.865 4.660 -0.000 0.000 0.439 38 W C 0.069 176.626 176.519 0.064 0.000 1.075 38 W CA -0.545 56.790 57.345 -0.016 0.000 1.646 38 W CB -0.277 29.240 29.460 0.096 0.000 1.721 38 W HN 0.505 nan 8.180 nan 0.000 0.386 39 M N 1.280 120.832 119.600 -0.080 0.000 2.216 39 M HA 0.351 4.831 4.480 -0.000 0.000 0.356 39 M C 0.082 176.533 176.300 0.253 0.000 1.205 39 M CA -0.653 54.677 55.300 0.049 0.000 1.122 39 M CB 0.766 33.117 32.600 -0.415 0.000 1.571 39 M HN 0.358 nan 8.290 nan 0.000 0.464 40 H N 4.172 123.371 119.070 0.216 0.000 3.004 40 H HA 0.148 4.704 4.556 -0.000 0.000 0.316 40 H C -0.402 175.041 175.328 0.192 0.000 1.014 40 H CA 0.595 56.695 56.048 0.086 0.000 1.454 40 H CB 0.359 30.008 29.762 -0.188 0.000 1.472 40 H HN 0.744 nan 8.280 nan 0.000 0.571 41 F N 1.578 121.231 119.950 -0.494 0.000 2.784 41 F HA 0.442 4.969 4.527 -0.000 0.000 0.323 41 F C -0.504 175.028 175.800 -0.446 0.000 1.085 41 F CA -0.861 56.923 58.000 -0.361 0.000 1.196 41 F CB -0.146 38.753 39.000 -0.168 0.000 1.053 41 F HN 0.486 nan 8.300 nan 0.000 0.578 42 c N 0.192 118.077 118.600 -1.191 0.000 3.292 42 c HA 0.745 5.315 4.570 -0.000 0.000 0.338 42 c C 0.401 174.239 174.090 -0.420 0.000 1.323 42 c CA -0.577 55.298 56.329 -0.757 0.000 1.232 42 c CB 1.215 43.219 42.510 -0.843 0.000 1.517 42 c HN 0.708 nan 8.230 nan 0.000 0.470 43 G N -0.177 108.580 108.800 -0.070 0.000 2.597 43 G HA2 0.853 4.813 3.960 -0.000 0.000 0.317 43 G HA3 0.853 4.813 3.960 -0.000 0.000 0.317 43 G C -0.357 174.547 174.900 0.007 0.000 1.230 43 G CA 0.203 45.386 45.100 0.138 0.000 0.996 43 G HN 1.418 nan 8.290 nan 0.000 0.490 44 G N -1.301 107.542 108.800 0.071 0.000 2.619 44 G HA2 0.709 4.669 3.960 -0.000 0.000 0.305 44 G HA3 0.709 4.669 3.960 -0.000 0.000 0.305 44 G C -0.915 174.057 174.900 0.119 0.000 1.330 44 G CA 0.299 45.431 45.100 0.053 0.000 0.789 44 G HN 1.558 nan 8.290 nan 0.000 0.487 45 S N -1.300 114.478 115.700 0.131 0.000 2.546 45 S HA 0.639 5.109 4.470 -0.000 0.000 0.274 45 S C -1.399 173.311 174.600 0.182 0.000 1.121 45 S CA -0.675 57.647 58.200 0.203 0.000 0.887 45 S CB 2.006 65.315 63.200 0.182 0.000 1.094 45 S HN 0.947 nan 8.310 nan 0.000 0.474 46 L N 3.123 124.483 121.223 0.228 0.000 2.295 46 L HA 0.473 4.813 4.340 -0.000 0.000 0.288 46 L C 0.733 177.722 176.870 0.198 0.000 1.079 46 L CA -0.403 54.561 54.840 0.208 0.000 0.830 46 L CB 0.184 42.367 42.059 0.206 0.000 1.200 46 L HN 0.836 nan 8.230 nan 0.000 0.438 47 I N 1.229 121.917 120.570 0.196 0.000 3.883 47 I HA 0.296 4.466 4.170 -0.000 0.000 0.326 47 I C -0.013 176.260 176.117 0.260 0.000 1.283 47 I CA 0.041 61.442 61.300 0.168 0.000 1.161 47 I CB -0.117 37.951 38.000 0.113 0.000 1.012 47 I HN 0.556 nan 8.210 nan 0.000 0.421 48 H N 0.911 120.088 119.070 0.178 0.000 3.114 48 H HA 0.203 4.759 4.556 -0.000 0.000 0.325 48 H C -2.787 172.665 175.328 0.207 0.000 1.206 48 H CA -0.705 55.461 56.048 0.196 0.000 1.316 48 H CB 2.004 31.905 29.762 0.232 0.000 1.981 48 H HN -0.273 nan 8.280 nan 0.000 0.527 49 P HA -0.109 nan 4.420 nan 0.000 0.229 49 P C 0.630 178.043 177.300 0.187 0.000 1.147 49 P CA 1.380 64.512 63.100 0.054 0.000 0.766 49 P CB 0.174 31.825 31.700 -0.081 0.000 0.775 50 Q N -3.613 116.436 119.800 0.415 0.000 2.036 50 Q HA 0.119 4.459 4.340 -0.000 0.000 0.208 50 Q C -1.017 174.927 176.000 -0.094 0.000 0.770 50 Q CA -0.156 55.743 55.803 0.160 0.000 0.992 50 Q CB 0.569 29.401 28.738 0.157 0.000 1.209 50 Q HN 0.108 nan 8.270 nan 0.000 0.445 51 W N -0.113 121.279 121.300 0.153 0.000 3.022 51 W HA 0.585 5.245 4.660 -0.000 0.000 0.335 51 W C -0.909 175.654 176.519 0.074 0.000 1.133 51 W CA -0.595 56.791 57.345 0.068 0.000 1.219 51 W CB 1.686 31.154 29.460 0.013 0.000 1.409 51 W HN -0.298 nan 8.180 nan 0.000 0.507 52 V N 3.986 124.059 119.914 0.265 0.000 2.604 52 V HA 0.469 4.589 4.120 -0.000 0.000 0.305 52 V C -0.942 175.256 176.094 0.174 0.000 1.043 52 V CA -1.066 61.342 62.300 0.180 0.000 0.888 52 V CB 1.623 33.508 31.823 0.102 0.000 0.995 52 V HN 0.375 nan 8.190 nan 0.000 0.429 53 L N 4.175 125.478 121.223 0.134 0.000 2.309 53 L HA 0.907 5.247 4.340 -0.000 0.000 0.282 53 L C -0.103 176.797 176.870 0.050 0.000 1.036 53 L CA 0.908 55.808 54.840 0.100 0.000 0.806 53 L CB 1.800 43.910 42.059 0.085 0.000 1.220 53 L HN 0.864 nan 8.230 nan 0.000 0.429 54 T N 2.980 117.541 114.554 0.012 0.000 2.769 54 T HA 0.741 5.091 4.350 -0.000 0.000 0.306 54 T C -1.280 173.347 174.700 -0.122 0.000 1.400 54 T CA -0.102 61.960 62.100 -0.063 0.000 1.007 54 T CB 1.069 69.875 68.868 -0.103 0.000 1.392 54 T HN 0.958 nan 8.240 nan 0.000 0.500 55 A N 1.336 124.029 122.820 -0.211 0.000 2.440 55 A HA 0.649 4.969 4.320 -0.000 0.000 0.251 55 A C 1.628 178.956 177.584 -0.427 0.000 1.089 55 A CA 0.418 52.272 52.037 -0.305 0.000 0.779 55 A CB -0.115 18.669 19.000 -0.361 0.000 1.022 55 A HN 1.297 nan 8.150 nan 0.000 0.492 56 A N 1.917 124.419 122.820 -0.529 0.000 1.883 56 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 56 A C 1.870 179.057 177.584 -0.661 0.000 1.186 56 A CA 1.862 53.492 52.037 -0.677 0.000 0.624 56 A CB -1.143 17.170 19.000 -1.144 0.000 0.822 56 A HN 1.163 nan 8.150 nan 0.000 0.444 57 H N -1.215 117.429 119.070 -0.709 0.000 2.518 57 H HA -0.155 4.401 4.556 -0.000 0.000 0.294 57 H C 1.861 177.185 175.328 -0.006 0.000 1.083 57 H CA 1.530 57.495 56.048 -0.138 0.000 1.264 57 H CB -0.935 28.886 29.762 0.097 0.000 1.370 57 H HN 0.440 nan 8.280 nan 0.000 0.560 58 c N 1.333 119.679 118.600 -0.424 0.000 2.446 58 c HA 0.125 4.695 4.570 -0.000 0.000 0.279 58 c C 1.605 175.794 174.090 0.165 0.000 1.366 58 c CA 0.379 56.618 56.329 -0.151 0.000 1.763 58 c CB -0.502 41.795 42.510 -0.356 0.000 1.929 58 c HN 0.558 nan 8.230 nan 0.000 0.509 59 V N -1.638 118.308 119.914 0.053 0.000 3.046 59 V HA 0.532 4.652 4.120 -0.000 0.000 0.316 59 V C -0.684 175.467 176.094 0.096 0.000 1.104 59 V CA -0.860 61.510 62.300 0.116 0.000 1.006 59 V CB 0.998 32.881 31.823 0.100 0.000 1.058 59 V HN 0.059 nan 8.190 nan 0.000 0.440 60 D N 1.027 121.433 120.400 0.010 0.000 2.662 60 D HA -0.020 4.620 4.640 -0.000 0.000 0.233 60 D C 0.905 177.224 176.300 0.031 0.000 1.129 60 D CA 0.281 54.290 54.000 0.014 0.000 0.851 60 D CB 0.788 41.588 40.800 0.001 0.000 1.152 60 D HN 0.528 nan 8.370 nan 0.000 0.507 61 L N 4.379 125.622 121.223 0.034 0.000 2.187 61 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 61 L C 2.443 179.354 176.870 0.068 0.000 1.100 61 L CA 1.755 56.623 54.840 0.045 0.000 0.765 61 L CB -0.960 41.112 42.059 0.022 0.000 0.904 61 L HN 0.624 nan 8.230 nan 0.000 0.437 62 A N -0.966 121.888 122.820 0.057 0.000 2.121 62 A HA 0.062 4.381 4.320 -0.000 0.000 0.218 62 A C 2.312 179.994 177.584 0.163 0.000 1.154 62 A CA 1.400 53.484 52.037 0.078 0.000 0.679 62 A CB -0.509 18.509 19.000 0.029 0.000 0.795 62 A HN 0.356 nan 8.150 nan 0.000 0.458 63 A N -1.485 121.421 122.820 0.144 0.000 2.252 63 A HA 0.550 4.870 4.320 -0.000 0.000 0.213 63 A C 0.737 178.531 177.584 0.350 0.000 1.188 63 A CA -0.104 52.028 52.037 0.158 0.000 0.863 63 A CB -0.005 18.995 19.000 0.001 0.000 0.893 63 A HN 0.427 nan 8.150 nan 0.000 0.495 64 L N -0.315 121.095 121.223 0.312 0.000 2.352 64 L HA 0.741 5.081 4.340 -0.000 0.000 0.269 64 L C -0.315 176.707 176.870 0.254 0.000 1.034 64 L CA -0.961 54.067 54.840 0.313 0.000 0.806 64 L CB 1.639 43.811 42.059 0.189 0.000 1.244 64 L HN 0.334 nan 8.230 nan 0.000 0.447 65 R N 1.399 122.001 120.500 0.171 0.000 2.604 65 R HA 0.472 4.812 4.340 -0.000 0.000 0.261 65 R C -1.987 174.300 176.300 -0.022 0.000 1.080 65 R CA -0.560 55.488 56.100 -0.087 0.000 0.917 65 R CB 2.095 32.058 30.300 -0.562 0.000 1.252 65 R HN 0.340 nan 8.270 nan 0.000 0.456 66 V N 3.565 123.444 119.914 -0.059 0.000 2.394 66 V HA 0.375 4.495 4.120 -0.000 0.000 0.282 66 V C -0.421 175.644 176.094 -0.049 0.000 1.031 66 V CA -0.528 61.756 62.300 -0.026 0.000 0.881 66 V CB 1.414 33.228 31.823 -0.013 0.000 0.982 66 V HN 0.663 nan 8.190 nan 0.000 0.451 67 Q N 4.663 124.444 119.800 -0.031 0.000 2.293 67 Q HA 0.595 4.935 4.340 -0.000 0.000 0.261 67 Q C -0.896 175.108 176.000 0.007 0.000 0.960 67 Q CA -0.237 55.539 55.803 -0.045 0.000 0.882 67 Q CB 1.487 30.172 28.738 -0.089 0.000 1.275 67 Q HN 0.672 nan 8.270 nan 0.000 0.445 68 L N 1.957 123.192 121.223 0.020 0.000 2.482 68 L HA 0.395 4.735 4.340 -0.000 0.000 0.242 68 L C 0.915 177.847 176.870 0.103 0.000 1.210 68 L CA -0.867 54.011 54.840 0.063 0.000 0.819 68 L CB 0.244 42.333 42.059 0.049 0.000 1.203 68 L HN 0.631 nan 8.230 nan 0.000 0.495 69 R N 2.089 122.659 120.500 0.117 0.000 2.494 69 R HA -0.031 4.309 4.340 -0.000 0.000 0.291 69 R C -0.714 175.669 176.300 0.138 0.000 0.953 69 R CA 0.553 56.740 56.100 0.146 0.000 1.098 69 R CB -0.227 30.090 30.300 0.029 0.000 0.911 69 R HN 0.742 nan 8.270 nan 0.000 0.407 70 E N 2.434 122.784 120.200 0.250 0.000 2.304 70 E HA 0.051 4.401 4.350 -0.000 0.000 0.277 70 E C -0.292 176.465 176.600 0.261 0.000 0.898 70 E CA -0.785 55.718 56.400 0.171 0.000 0.764 70 E CB 1.289 31.040 29.700 0.085 0.000 1.216 70 E HN 0.328 nan 8.360 nan 0.000 0.419 71 Q N 1.575 121.439 119.800 0.106 0.000 2.135 71 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 71 Q C -0.460 175.440 176.000 -0.167 0.000 0.981 71 Q CA 1.959 57.734 55.803 -0.047 0.000 0.856 71 Q CB -0.033 28.619 28.738 -0.144 0.000 0.902 71 Q HN 0.668 nan 8.270 nan 0.000 0.425 72 H N -1.040 118.182 119.070 0.253 0.000 2.658 72 H HA 0.239 4.795 4.556 -0.000 0.000 0.337 72 H C 0.239 175.722 175.328 0.258 0.000 1.009 72 H CA -0.438 55.805 56.048 0.324 0.000 1.231 72 H CB 1.242 31.154 29.762 0.251 0.000 1.508 72 H HN 0.010 nan 8.280 nan 0.000 0.517 73 L N 1.886 123.172 121.223 0.106 0.000 2.230 73 L HA -0.309 4.031 4.340 -0.000 0.000 0.217 73 L C 0.279 176.642 176.870 -0.845 0.000 1.090 73 L CA 2.051 56.488 54.840 -0.671 0.000 0.771 73 L CB -0.066 41.251 42.059 -1.235 0.000 0.892 73 L HN 0.795 nan 8.230 nan 0.000 0.438 74 Y N -4.709 115.529 120.300 -0.103 0.000 2.729 74 Y HA 0.172 4.722 4.550 -0.000 0.000 0.266 74 Y C 0.548 176.269 175.900 -0.298 0.000 1.064 74 Y CA -1.216 56.730 58.100 -0.256 0.000 1.251 74 Y CB -0.127 38.125 38.460 -0.347 0.000 1.379 74 Y HN -0.106 nan 8.280 nan 0.000 0.569 80 D N 1.641 122.061 120.400 0.033 0.000 2.400 80 D HA 0.139 4.779 4.640 -0.000 0.000 0.238 80 D C 0.231 176.521 176.300 -0.015 0.000 1.157 80 D CA 0.750 54.751 54.000 0.001 0.000 0.889 80 D CB 0.666 41.476 40.800 0.017 0.000 1.199 80 D HN 0.172 nan 8.370 nan 0.000 0.436 81 Q N 1.644 121.418 119.800 -0.043 0.000 3.966 81 Q HA 0.178 4.518 4.340 -0.000 0.000 0.198 81 Q C -1.516 174.432 176.000 -0.088 0.000 0.872 81 Q CA -0.563 55.210 55.803 -0.051 0.000 0.767 81 Q CB 0.164 28.886 28.738 -0.027 0.000 1.516 81 Q HN 0.179 nan 8.270 nan 0.000 0.434 82 L N 2.709 123.843 121.223 -0.149 0.000 2.455 82 L HA 0.319 4.659 4.340 -0.000 0.000 0.272 82 L C -0.263 176.488 176.870 -0.198 0.000 1.174 82 L CA 0.597 55.300 54.840 -0.228 0.000 0.869 82 L CB 0.312 42.102 42.059 -0.448 0.000 1.130 82 L HN 0.522 nan 8.230 nan 0.000 0.474 83 L N 5.700 126.825 121.223 -0.164 0.000 2.329 83 L HA 0.588 4.928 4.340 -0.000 0.000 0.279 83 L C -2.197 174.590 176.870 -0.138 0.000 1.014 83 L CA -1.824 52.941 54.840 -0.125 0.000 0.814 83 L CB 1.920 43.932 42.059 -0.077 0.000 1.257 83 L HN 0.430 nan 8.230 nan 0.000 0.424 84 P HA 0.207 nan 4.420 nan 0.000 0.279 84 P C -0.804 176.448 177.300 -0.081 0.000 1.252 84 P CA -0.401 62.639 63.100 -0.100 0.000 0.811 84 P CB 2.014 33.665 31.700 -0.081 0.000 1.035 85 V N -1.396 118.481 119.914 -0.062 0.000 2.532 85 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 85 V C 1.232 177.277 176.094 -0.082 0.000 1.041 85 V CA -0.017 62.236 62.300 -0.079 0.000 0.926 85 V CB 1.018 32.810 31.823 -0.052 0.000 0.992 85 V HN 0.670 nan 8.190 nan 0.000 0.457 86 S N 3.223 118.846 115.700 -0.128 0.000 2.475 86 S HA 0.349 4.819 4.470 -0.000 0.000 0.224 86 S C 0.749 175.288 174.600 -0.103 0.000 1.042 86 S CA 0.339 58.470 58.200 -0.115 0.000 0.935 86 S CB -0.147 62.962 63.200 -0.151 0.000 0.801 86 S HN 0.933 nan 8.310 nan 0.000 0.509 87 R N -0.359 120.057 120.500 -0.139 0.000 2.664 87 R HA 0.542 4.882 4.340 -0.000 0.000 0.266 87 R C -2.202 174.053 176.300 -0.075 0.000 1.046 87 R CA -0.508 55.540 56.100 -0.087 0.000 0.885 87 R CB 1.176 31.423 30.300 -0.089 0.000 1.254 87 R HN 0.270 nan 8.270 nan 0.000 0.465 88 I N 4.520 125.086 120.570 -0.007 0.000 2.447 88 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 88 I C -0.768 175.378 176.117 0.047 0.000 1.023 88 I CA -0.757 60.559 61.300 0.028 0.000 1.083 88 I CB 2.042 40.068 38.000 0.042 0.000 1.245 88 I HN 0.464 nan 8.210 nan 0.000 0.434 89 I N 7.113 127.719 120.570 0.059 0.000 2.405 89 I HA 0.268 4.438 4.170 -0.000 0.000 0.280 89 I C -0.325 175.911 176.117 0.198 0.000 1.027 89 I CA -0.444 60.875 61.300 0.031 0.000 1.161 89 I CB 1.599 39.420 38.000 -0.299 0.000 1.300 89 I HN 0.178 nan 8.210 nan 0.000 0.463 90 V N 5.550 125.586 119.914 0.203 0.000 2.465 90 V HA 0.142 4.262 4.120 -0.000 0.000 0.279 90 V C 0.229 176.476 176.094 0.256 0.000 1.045 90 V CA -0.663 61.760 62.300 0.205 0.000 0.938 90 V CB 1.066 32.982 31.823 0.155 0.000 0.986 90 V HN 0.605 nan 8.190 nan 0.000 0.467 91 H N 8.581 127.620 119.070 -0.052 0.000 3.070 91 H HA 0.071 4.627 4.556 -0.000 0.000 0.313 91 H C -1.241 174.066 175.328 -0.035 0.000 0.997 91 H CA -0.819 55.017 56.048 -0.353 0.000 1.438 91 H CB 1.124 30.320 29.762 -0.943 0.000 1.455 91 H HN 0.425 nan 8.280 nan 0.000 0.575 92 P HA -0.202 nan 4.420 nan 0.000 0.221 92 P C 0.624 177.996 177.300 0.121 0.000 1.145 92 P CA 1.324 64.451 63.100 0.044 0.000 0.795 92 P CB 0.332 32.032 31.700 0.001 0.000 0.775 93 Q N -1.823 118.120 119.800 0.238 0.000 2.432 93 Q HA 0.031 4.371 4.340 -0.000 0.000 0.205 93 Q C 0.600 176.735 176.000 0.224 0.000 0.945 93 Q CA -0.198 55.754 55.803 0.248 0.000 0.924 93 Q CB -0.195 28.744 28.738 0.335 0.000 1.016 93 Q HN 0.232 nan 8.270 nan 0.000 0.503 94 F N -0.226 119.793 119.950 0.115 0.000 2.471 94 F HA 0.013 4.540 4.527 -0.000 0.000 0.353 94 F C 0.425 176.314 175.800 0.148 0.000 1.113 94 F CA 0.247 58.286 58.000 0.064 0.000 1.262 94 F CB 0.486 39.487 39.000 0.003 0.000 1.146 94 F HN -0.033 nan 8.300 nan 0.000 0.578 95 Y N 1.850 121.401 120.300 -1.248 0.000 2.623 95 Y HA 0.210 4.760 4.550 -0.000 0.000 0.274 95 Y C -0.506 174.696 175.900 -1.163 0.000 1.126 95 Y CA 0.346 57.864 58.100 -0.970 0.000 1.061 95 Y CB 0.256 38.465 38.460 -0.418 0.000 1.370 95 Y HN 0.502 nan 8.280 nan 0.000 0.537 96 T N 0.572 114.499 114.554 -1.046 0.000 2.916 96 T HA 0.619 4.969 4.350 -0.000 0.000 0.305 96 T C 0.637 175.159 174.700 -0.295 0.000 1.119 96 T CA -0.022 61.689 62.100 -0.648 0.000 1.008 96 T CB 1.728 70.351 68.868 -0.409 0.000 1.129 96 T HN 0.202 nan 8.240 nan 0.000 0.480 97 A N 1.691 124.405 122.820 -0.176 0.000 1.877 97 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 97 A C 1.985 179.195 177.584 -0.623 0.000 1.186 97 A CA 1.603 53.519 52.037 -0.202 0.000 0.620 97 A CB -0.626 18.174 19.000 -0.333 0.000 0.822 97 A HN 0.738 nan 8.150 nan 0.000 0.443 98 Q N -0.076 119.138 119.800 -0.976 0.000 2.234 98 Q HA -0.040 4.300 4.340 -0.000 0.000 0.206 98 Q C 1.776 177.515 176.000 -0.435 0.000 0.980 98 Q CA 1.389 56.545 55.803 -1.078 0.000 0.869 98 Q CB -0.454 27.743 28.738 -0.902 0.000 0.912 98 Q HN 0.777 nan 8.270 nan 0.000 0.436 99 I N -1.314 119.079 120.570 -0.294 0.000 2.584 99 I HA 0.059 4.229 4.170 -0.000 0.000 0.255 99 I C 1.102 177.183 176.117 -0.059 0.000 1.145 99 I CA 0.744 61.959 61.300 -0.141 0.000 1.462 99 I CB -0.083 37.847 38.000 -0.116 0.000 1.102 99 I HN 0.313 nan 8.210 nan 0.000 0.433 100 G N -0.313 108.473 108.800 -0.023 0.000 2.373 100 G HA2 0.181 4.141 3.960 -0.000 0.000 0.634 100 G HA3 0.181 4.141 3.960 -0.000 0.000 0.634 100 G C 0.214 175.180 174.900 0.110 0.000 1.267 100 G CA -0.378 44.755 45.100 0.055 0.000 1.008 100 G HN 0.771 nan 8.290 nan 0.000 0.497 101 A N -1.081 121.755 122.820 0.027 0.000 2.783 101 A HA -0.112 4.208 4.320 -0.000 0.000 0.292 101 A C 0.618 178.001 177.584 -0.335 0.000 1.495 101 A CA 1.951 53.810 52.037 -0.298 0.000 0.787 101 A CB -1.529 17.345 19.000 -0.210 0.000 1.017 101 A HN 1.904 nan 8.150 nan 0.000 0.516 102 D N 0.120 120.399 120.400 -0.201 0.000 2.498 102 D HA 0.498 5.138 4.640 -0.000 0.000 0.229 102 D C -0.226 175.828 176.300 -0.409 0.000 1.188 102 D CA 0.674 54.496 54.000 -0.297 0.000 1.028 102 D CB -0.268 40.518 40.800 -0.022 0.000 1.087 102 D HN 0.671 nan 8.370 nan 0.000 0.510 103 I N 1.170 121.424 120.570 -0.528 0.000 2.743 103 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 103 I C -1.904 174.086 176.117 -0.212 0.000 1.343 103 I CA -0.420 60.658 61.300 -0.371 0.000 1.038 103 I CB 1.678 39.382 38.000 -0.493 0.000 1.311 103 I HN 0.270 nan 8.210 nan 0.000 0.426 104 A N 6.978 129.797 122.820 -0.001 0.000 2.606 104 A HA 0.872 5.192 4.320 -0.000 0.000 0.293 104 A C -2.217 175.478 177.584 0.185 0.000 1.082 104 A CA -0.548 51.584 52.037 0.159 0.000 0.685 104 A CB 1.856 20.865 19.000 0.014 0.000 1.284 104 A HN 0.598 nan 8.150 nan 0.000 0.408 105 L N 0.917 122.260 121.223 0.200 0.000 2.386 105 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 105 L C -1.090 175.905 176.870 0.208 0.000 0.993 105 L CA -0.476 54.490 54.840 0.210 0.000 0.819 105 L CB 1.897 44.058 42.059 0.171 0.000 1.294 105 L HN 0.605 nan 8.230 nan 0.000 0.414 106 L N 2.557 123.882 121.223 0.169 0.000 2.313 106 L HA 0.497 4.836 4.340 -0.000 0.000 0.283 106 L C -0.207 176.572 176.870 -0.151 0.000 1.013 106 L CA -0.448 54.404 54.840 0.020 0.000 0.816 106 L CB 1.939 44.003 42.059 0.010 0.000 1.236 106 L HN 0.616 nan 8.230 nan 0.000 0.419 107 E N 4.013 123.926 120.200 -0.478 0.000 2.174 107 E HA 0.414 4.764 4.350 -0.000 0.000 0.282 107 E C -0.918 175.371 176.600 -0.518 0.000 0.992 107 E CA -0.661 55.120 56.400 -1.032 0.000 0.803 107 E CB 1.195 30.026 29.700 -1.449 0.000 1.090 107 E HN 0.505 nan 8.360 nan 0.000 0.396 108 L N 4.014 124.988 121.223 -0.414 0.000 2.436 108 L HA 0.097 4.436 4.340 -0.000 0.000 0.265 108 L C 1.604 178.352 176.870 -0.204 0.000 1.168 108 L CA 0.077 54.785 54.840 -0.219 0.000 0.815 108 L CB 0.671 42.652 42.059 -0.130 0.000 1.109 108 L HN 0.791 nan 8.230 nan 0.000 0.462 109 E N 0.724 120.844 120.200 -0.133 0.000 2.153 109 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 109 E C -0.079 176.473 176.600 -0.080 0.000 0.988 109 E CA 1.137 57.475 56.400 -0.102 0.000 0.811 109 E CB 0.407 30.063 29.700 -0.074 0.000 0.746 109 E HN 0.544 nan 8.360 nan 0.000 0.466 110 E N -0.463 119.697 120.200 -0.067 0.000 2.367 110 E HA 0.311 4.660 4.350 -0.000 0.000 0.273 110 E C -2.659 173.928 176.600 -0.023 0.000 0.903 110 E CA -2.340 54.038 56.400 -0.036 0.000 0.764 110 E CB 2.257 31.943 29.700 -0.023 0.000 1.252 110 E HN -0.075 nan 8.360 nan 0.000 0.446 111 P HA 0.013 nan 4.420 nan 0.000 0.275 111 P C -0.433 176.882 177.300 0.026 0.000 1.228 111 P CA -0.384 62.736 63.100 0.034 0.000 0.786 111 P CB 0.557 32.290 31.700 0.055 0.000 0.927 112 V N 0.239 120.174 119.914 0.035 0.000 3.336 112 V HA 0.391 4.511 4.120 -0.000 0.000 0.304 112 V C 0.183 176.298 176.094 0.036 0.000 1.073 112 V CA -0.528 61.792 62.300 0.034 0.000 1.074 112 V CB 0.747 32.598 31.823 0.048 0.000 1.161 112 V HN 0.390 nan 8.190 nan 0.000 0.460 113 K N 2.092 122.515 120.400 0.038 0.000 2.357 113 K HA 0.509 4.829 4.320 -0.000 0.000 0.251 113 K C -0.428 176.205 176.600 0.055 0.000 1.069 113 K CA -0.614 55.696 56.287 0.037 0.000 0.994 113 K CB 1.007 33.526 32.500 0.031 0.000 1.411 113 K HN 0.971 nan 8.250 nan 0.000 0.450 114 V N 1.282 121.233 119.914 0.063 0.000 2.999 114 V HA 0.327 4.447 4.120 -0.000 0.000 0.307 114 V C 0.045 176.194 176.094 0.091 0.000 1.084 114 V CA 0.112 62.473 62.300 0.103 0.000 1.155 114 V CB 0.991 32.888 31.823 0.122 0.000 0.975 114 V HN 0.815 nan 8.190 nan 0.000 0.490 115 S N 1.440 117.224 115.700 0.140 0.000 2.819 115 S HA 0.473 4.943 4.470 -0.000 0.000 0.299 115 S C 0.991 175.692 174.600 0.169 0.000 1.192 115 S CA -0.066 58.197 58.200 0.105 0.000 0.847 115 S CB 0.884 64.145 63.200 0.102 0.000 1.224 115 S HN 1.732 nan 8.310 nan 0.000 0.537 116 S N 0.291 116.022 115.700 0.052 0.000 2.382 116 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 116 S C 1.334 175.915 174.600 -0.032 0.000 1.027 116 S CA 1.301 59.489 58.200 -0.019 0.000 0.991 116 S CB -1.074 61.999 63.200 -0.212 0.000 0.823 116 S HN 0.762 nan 8.310 nan 0.000 0.469 117 H N -0.226 118.890 119.070 0.078 0.000 2.525 117 H HA 0.416 4.972 4.556 -0.000 0.000 0.275 117 H C 0.285 175.580 175.328 -0.055 0.000 0.984 117 H CA 0.862 56.898 56.048 -0.020 0.000 1.264 117 H CB 0.401 30.146 29.762 -0.027 0.000 1.432 117 H HN 0.356 nan 8.280 nan 0.000 0.549 118 V N 3.764 123.760 119.914 0.138 0.000 2.445 118 V HA 0.292 4.412 4.120 -0.000 0.000 0.283 118 V C -0.932 175.256 176.094 0.155 0.000 1.014 118 V CA -0.491 61.854 62.300 0.075 0.000 0.852 118 V CB 0.885 32.761 31.823 0.088 0.000 1.021 118 V HN 0.535 nan 8.190 nan 0.000 0.435 119 H N 2.244 121.382 119.070 0.114 0.000 2.933 119 H HA 0.539 5.095 4.556 -0.000 0.000 0.310 119 H C -0.452 175.006 175.328 0.217 0.000 1.351 119 H CA -0.109 56.018 56.048 0.132 0.000 1.137 119 H CB 1.491 31.314 29.762 0.102 0.000 1.853 119 H HN 0.518 nan 8.280 nan 0.000 0.539 120 T N -0.871 113.897 114.554 0.356 0.000 2.813 120 T HA 0.379 4.729 4.350 -0.000 0.000 0.297 120 T C 0.407 175.291 174.700 0.307 0.000 1.036 120 T CA -0.501 61.770 62.100 0.285 0.000 1.044 120 T CB 1.342 70.328 68.868 0.196 0.000 0.993 120 T HN 0.448 nan 8.240 nan 0.000 0.535 121 V N 0.644 120.620 119.914 0.103 0.000 2.975 121 V HA 0.618 4.738 4.120 -0.000 0.000 0.318 121 V C -0.042 175.999 176.094 -0.089 0.000 1.077 121 V CA -0.661 61.509 62.300 -0.217 0.000 1.000 121 V CB 2.100 33.394 31.823 -0.882 0.000 1.066 121 V HN 1.210 nan 8.190 nan 0.000 0.452 122 T N 5.766 120.262 114.554 -0.096 0.000 2.799 122 T HA 0.517 4.867 4.350 -0.000 0.000 0.286 122 T C -0.275 174.429 174.700 0.006 0.000 0.973 122 T CA -0.226 61.878 62.100 0.006 0.000 1.035 122 T CB 0.879 69.776 68.868 0.049 0.000 0.932 122 T HN 0.524 nan 8.240 nan 0.000 0.469 123 L N 5.684 126.938 121.223 0.052 0.000 2.331 123 L HA 0.317 4.656 4.340 -0.000 0.000 0.278 123 L C -1.583 175.357 176.870 0.117 0.000 1.106 123 L CA -2.050 52.834 54.840 0.072 0.000 0.824 123 L CB 0.442 42.547 42.059 0.077 0.000 1.142 123 L HN 0.389 nan 8.230 nan 0.000 0.443 124 P HA 0.114 nan 4.420 nan 0.000 0.266 124 P C -2.599 174.782 177.300 0.135 0.000 1.195 124 P CA -1.035 62.188 63.100 0.205 0.000 0.768 124 P CB -0.013 31.940 31.700 0.423 0.000 0.838 125 P HA 0.031 nan 4.420 nan 0.000 0.271 125 P C 1.020 178.339 177.300 0.032 0.000 1.218 125 P CA 0.099 63.225 63.100 0.044 0.000 0.780 125 P CB 0.244 31.947 31.700 0.005 0.000 0.901 126 A N 2.363 125.202 122.820 0.032 0.000 1.971 126 A HA -0.257 4.063 4.320 -0.000 0.000 0.222 126 A C 2.094 179.673 177.584 -0.007 0.000 1.182 126 A CA 2.567 54.615 52.037 0.019 0.000 0.649 126 A CB -1.626 17.377 19.000 0.005 0.000 0.818 126 A HN 0.571 nan 8.150 nan 0.000 0.458 127 S N -0.209 115.474 115.700 -0.029 0.000 2.345 127 S HA -0.063 4.407 4.470 -0.000 0.000 0.220 127 S C 0.823 175.363 174.600 -0.101 0.000 1.031 127 S CA 0.403 58.570 58.200 -0.055 0.000 0.996 127 S CB -0.376 62.789 63.200 -0.059 0.000 0.882 127 S HN 0.624 nan 8.310 nan 0.000 0.445 128 E N 1.609 121.713 120.200 -0.160 0.000 2.829 128 E HA -0.069 4.281 4.350 -0.000 0.000 0.264 128 E C 1.075 177.432 176.600 -0.404 0.000 0.922 128 E CA 0.685 56.861 56.400 -0.374 0.000 0.960 128 E CB 0.572 29.958 29.700 -0.524 0.000 0.918 128 E HN 0.621 nan 8.360 nan 0.000 0.497 129 T N 0.151 114.420 114.554 -0.474 0.000 3.026 129 T HA 0.115 4.465 4.350 -0.000 0.000 0.245 129 T C 0.356 175.000 174.700 -0.094 0.000 1.004 129 T CA -0.234 61.741 62.100 -0.210 0.000 1.069 129 T CB 0.010 68.822 68.868 -0.093 0.000 1.005 129 T HN 0.383 nan 8.240 nan 0.000 0.472 130 F N 2.285 122.240 119.950 0.008 0.000 2.329 130 F HA -0.060 4.467 4.527 -0.000 0.000 0.418 130 F C -2.394 173.404 175.800 -0.003 0.000 1.164 130 F CA -1.020 56.980 58.000 0.001 0.000 1.372 130 F CB -2.139 36.859 39.000 -0.004 0.000 2.058 130 F HN 0.194 nan 8.300 nan 0.000 0.769 131 P HA 0.172 nan 4.420 nan 0.000 0.274 131 P C -2.364 174.973 177.300 0.061 0.000 1.237 131 P CA -1.195 61.938 63.100 0.056 0.000 0.793 131 P CB 0.496 32.209 31.700 0.021 0.000 0.977 132 P HA -0.032 nan 4.420 nan 0.000 0.260 132 P C 0.892 178.204 177.300 0.020 0.000 1.185 132 P CA 1.185 64.302 63.100 0.028 0.000 0.763 132 P CB -0.270 31.445 31.700 0.025 0.000 0.776 133 G N 2.616 111.422 108.800 0.010 0.000 2.218 133 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 133 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 133 G C 0.355 175.262 174.900 0.011 0.000 0.994 133 G CA -0.466 44.636 45.100 0.003 0.000 0.637 133 G HN 0.415 nan 8.290 nan 0.000 0.505 134 M N 2.027 121.648 119.600 0.036 0.000 2.219 134 M HA 0.101 4.581 4.480 -0.000 0.000 0.340 134 M C -1.695 174.633 176.300 0.047 0.000 1.135 134 M CA -0.671 54.670 55.300 0.067 0.000 0.976 134 M CB -0.126 32.554 32.600 0.134 0.000 1.713 134 M HN 0.128 nan 8.290 nan 0.000 0.457 135 P HA 0.175 nan 4.420 nan 0.000 0.244 135 P C -0.911 176.527 177.300 0.230 0.000 1.769 135 P CA -0.180 62.990 63.100 0.117 0.000 1.102 135 P CB -0.393 31.416 31.700 0.181 0.000 1.937 136 c N 2.302 120.943 118.600 0.068 0.000 2.397 136 c HA 0.613 5.183 4.570 -0.000 0.000 0.343 136 c C -0.105 173.965 174.090 -0.033 0.000 1.188 136 c CA -0.256 56.164 56.329 0.152 0.000 1.992 136 c CB 0.376 42.873 42.510 -0.022 0.000 2.358 136 c HN 0.472 nan 8.230 nan 0.000 0.518 137 W N 0.594 121.926 121.300 0.055 0.000 2.844 137 W HA 0.680 5.339 4.660 -0.000 0.000 0.340 137 W C -0.941 175.430 176.519 -0.248 0.000 1.093 137 W CA -0.588 56.704 57.345 -0.088 0.000 1.212 137 W CB 1.211 30.598 29.460 -0.122 0.000 1.422 137 W HN 0.410 nan 8.180 nan 0.000 0.515 138 V N 1.661 121.558 119.914 -0.029 0.000 2.680 138 V HA 0.843 4.963 4.120 -0.000 0.000 0.309 138 V C -0.193 175.752 176.094 -0.248 0.000 1.052 138 V CA -1.001 61.238 62.300 -0.102 0.000 0.908 138 V CB 1.426 33.266 31.823 0.027 0.000 1.001 138 V HN 0.549 nan 8.190 nan 0.000 0.431 139 T N 0.108 114.442 114.554 -0.367 0.000 2.916 139 T HA 0.932 5.282 4.350 -0.000 0.000 0.298 139 T C -0.246 174.213 174.700 -0.401 0.000 1.031 139 T CA -0.123 61.670 62.100 -0.512 0.000 0.993 139 T CB 1.873 70.145 68.868 -0.993 0.000 1.045 139 T HN 1.557 nan 8.240 nan 0.000 0.454 140 G N 0.575 109.123 108.800 -0.421 0.000 2.441 140 G HA2 0.457 4.417 3.960 -0.000 0.000 0.294 140 G HA3 0.457 4.417 3.960 -0.000 0.000 0.294 140 G C -1.447 173.260 174.900 -0.321 0.000 1.393 140 G CA -0.885 44.001 45.100 -0.356 0.000 0.796 140 G HN 0.671 nan 8.290 nan 0.000 0.494 141 W N 1.399 122.623 121.300 -0.126 0.000 2.616 141 W HA 0.462 5.122 4.660 -0.000 0.000 0.419 141 W C 0.689 177.180 176.519 -0.047 0.000 0.835 141 W CA -0.356 56.894 57.345 -0.159 0.000 2.483 141 W CB 1.042 30.241 29.460 -0.435 0.000 1.289 141 W HN 0.782 nan 8.180 nan 0.000 0.755 142 G N 0.482 109.404 108.800 0.203 0.000 2.537 142 G HA2 0.202 4.162 3.960 -0.000 0.000 0.297 142 G HA3 0.202 4.162 3.960 -0.000 0.000 0.297 142 G C -0.405 174.590 174.900 0.159 0.000 1.310 142 G CA -0.446 44.775 45.100 0.201 0.000 1.027 142 G HN -0.184 nan 8.290 nan 0.000 0.505 143 D N -0.534 119.950 120.400 0.141 0.000 2.506 143 D HA 0.052 4.692 4.640 -0.000 0.000 0.234 143 D C 1.627 177.982 176.300 0.093 0.000 1.143 143 D CA 0.159 54.230 54.000 0.118 0.000 0.871 143 D CB 1.590 42.450 40.800 0.099 0.000 1.190 143 D HN 0.246 nan 8.370 nan 0.000 0.459 144 V N -1.376 118.591 119.914 0.088 0.000 3.649 144 V HA 0.177 4.296 4.120 -0.000 0.000 0.275 144 V C 0.337 176.462 176.094 0.052 0.000 1.281 144 V CA 0.402 62.742 62.300 0.068 0.000 1.143 144 V CB -0.032 31.833 31.823 0.071 0.000 0.892 144 V HN 0.436 nan 8.190 nan 0.000 0.441 145 D N -0.791 119.641 120.400 0.053 0.000 2.798 145 D HA 0.160 4.800 4.640 -0.000 0.000 0.265 145 D C -1.198 175.129 176.300 0.044 0.000 1.223 145 D CA -0.621 53.403 54.000 0.041 0.000 0.743 145 D CB 0.891 41.712 40.800 0.036 0.000 1.276 145 D HN 0.111 nan 8.370 nan 0.000 0.421 146 N N 2.702 121.424 118.700 0.036 0.000 2.365 146 N HA 0.060 4.799 4.740 -0.000 0.000 0.265 146 N C -0.321 175.214 175.510 0.041 0.000 1.288 146 N CA 0.841 53.913 53.050 0.037 0.000 0.869 146 N CB 0.180 38.684 38.487 0.028 0.000 1.071 146 N HN 0.391 nan 8.380 nan 0.000 0.480 150 R N 1.962 122.527 120.500 0.107 0.000 2.694 150 R HA 0.488 4.828 4.340 -0.000 0.000 0.268 150 R C 0.560 176.961 176.300 0.168 0.000 1.061 150 R CA -0.556 55.632 56.100 0.146 0.000 1.133 150 R CB 0.409 30.808 30.300 0.164 0.000 1.020 150 R HN 0.330 nan 8.270 nan 0.000 0.475 151 L N 2.396 123.751 121.223 0.220 0.000 2.506 151 L HA 0.209 4.549 4.340 -0.000 0.000 0.199 151 L C -1.126 175.919 176.870 0.293 0.000 1.178 151 L CA -0.971 54.017 54.840 0.247 0.000 0.868 151 L CB -0.450 41.796 42.059 0.313 0.000 1.451 151 L HN 0.846 nan 8.230 nan 0.000 0.526 152 P HA -0.245 nan 4.420 nan 0.000 0.250 152 P C -0.526 176.853 177.300 0.133 0.000 1.217 152 P CA 0.589 63.572 63.100 -0.195 0.000 0.762 152 P CB -0.988 30.526 31.700 -0.309 0.000 0.953 153 F N -3.120 117.024 119.950 0.323 0.000 2.807 153 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 153 F C -1.680 174.323 175.800 0.339 0.000 1.024 153 F CA -0.830 57.344 58.000 0.289 0.000 1.008 153 F CB -2.826 36.287 39.000 0.188 0.000 1.142 153 F HN 0.199 nan 8.300 nan 0.000 0.829 154 P HA 0.289 nan 4.420 nan 0.000 0.274 154 P C -0.108 177.289 177.300 0.161 0.000 1.231 154 P CA -0.474 62.714 63.100 0.146 0.000 0.790 154 P CB 1.686 33.431 31.700 0.075 0.000 0.951 155 L N 2.873 124.071 121.223 -0.042 0.000 2.360 155 L HA 0.252 4.592 4.340 -0.000 0.000 0.276 155 L C 0.088 176.790 176.870 -0.281 0.000 1.121 155 L CA 0.488 55.039 54.840 -0.482 0.000 0.845 155 L CB -0.316 41.382 42.059 -0.603 0.000 1.143 155 L HN 0.240 nan 8.230 nan 0.000 0.452 156 K N 4.775 125.006 120.400 -0.281 0.000 2.166 156 K HA 0.483 4.803 4.320 -0.000 0.000 0.245 156 K C -0.919 175.585 176.600 -0.161 0.000 0.967 156 K CA -0.729 55.479 56.287 -0.131 0.000 0.863 156 K CB 1.968 34.437 32.500 -0.052 0.000 1.107 156 K HN 0.804 nan 8.250 nan 0.000 0.436 157 Q N -0.508 119.274 119.800 -0.030 0.000 2.456 157 Q HA 0.728 5.068 4.340 -0.000 0.000 0.283 157 Q C -1.581 174.507 176.000 0.146 0.000 1.084 157 Q CA -1.005 54.809 55.803 0.019 0.000 0.801 157 Q CB 2.346 31.204 28.738 0.200 0.000 1.434 157 Q HN 0.313 nan 8.270 nan 0.000 0.419 158 V N 0.397 120.414 119.914 0.171 0.000 3.077 158 V HA 0.458 4.578 4.120 -0.000 0.000 0.299 158 V C -1.810 174.173 176.094 -0.186 0.000 1.276 158 V CA -0.711 61.614 62.300 0.042 0.000 0.993 158 V CB 2.399 34.211 31.823 -0.019 0.000 1.076 158 V HN 0.853 nan 8.190 nan 0.000 0.434 159 K N 4.674 124.740 120.400 -0.556 0.000 2.264 159 K HA 0.677 4.996 4.320 -0.000 0.000 0.277 159 K C -0.813 175.503 176.600 -0.474 0.000 1.067 159 K CA -0.410 55.291 56.287 -0.976 0.000 0.900 159 K CB 1.324 33.029 32.500 -1.326 0.000 1.124 159 K HN 0.783 nan 8.250 nan 0.000 0.469 160 V N 1.977 121.675 119.914 -0.361 0.000 2.667 160 V HA 0.669 4.789 4.120 -0.000 0.000 0.308 160 V C -2.561 173.420 176.094 -0.189 0.000 1.048 160 V CA -2.498 59.674 62.300 -0.214 0.000 0.928 160 V CB 1.343 33.080 31.823 -0.144 0.000 1.004 160 V HN 0.680 nan 8.190 nan 0.000 0.444 161 P HA 0.388 nan 4.420 nan 0.000 0.285 161 P C -0.404 176.844 177.300 -0.086 0.000 1.259 161 P CA -0.354 62.690 63.100 -0.094 0.000 0.794 161 P CB 1.371 33.031 31.700 -0.067 0.000 0.940 162 I N 3.657 124.186 120.570 -0.069 0.000 2.836 162 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 162 I C 0.883 176.984 176.117 -0.027 0.000 1.174 162 I CA 0.139 61.403 61.300 -0.061 0.000 1.405 162 I CB 0.165 38.160 38.000 -0.007 0.000 1.385 162 I HN 0.482 nan 8.210 nan 0.000 0.594 163 M N 3.937 123.526 119.600 -0.019 0.000 2.378 163 M HA 0.276 4.756 4.480 -0.000 0.000 0.289 163 M C -0.518 175.793 176.300 0.019 0.000 1.136 163 M CA -0.704 54.599 55.300 0.005 0.000 0.917 163 M CB 2.129 34.733 32.600 0.006 0.000 1.669 163 M HN 0.614 nan 8.290 nan 0.000 0.461 164 E N 2.639 122.862 120.200 0.038 0.000 2.414 164 E HA 0.039 4.389 4.350 -0.000 0.000 0.263 164 E C 0.095 176.718 176.600 0.038 0.000 1.000 164 E CA 0.231 56.666 56.400 0.058 0.000 0.914 164 E CB 0.748 30.504 29.700 0.093 0.000 0.948 164 E HN 0.764 nan 8.360 nan 0.000 0.444 165 N N 2.279 120.974 118.700 -0.007 0.000 2.091 165 N HA -0.214 4.525 4.740 -0.000 0.000 0.193 165 N C 0.903 176.338 175.510 -0.125 0.000 1.021 165 N CA 1.815 54.801 53.050 -0.106 0.000 0.862 165 N CB -0.255 38.109 38.487 -0.206 0.000 1.018 165 N HN 0.577 nan 8.380 nan 0.000 0.429 166 H N -0.803 118.282 119.070 0.025 0.000 2.457 166 H HA 0.084 4.639 4.556 -0.000 0.000 0.294 166 H C 1.414 176.762 175.328 0.033 0.000 1.064 166 H CA 0.704 56.769 56.048 0.029 0.000 1.330 166 H CB 0.198 29.975 29.762 0.025 0.000 1.395 166 H HN 0.173 nan 8.280 nan 0.000 0.541 167 I N -0.659 119.991 120.570 0.133 0.000 2.480 167 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 167 I C 2.539 178.703 176.117 0.080 0.000 1.124 167 I CA 0.542 61.897 61.300 0.091 0.000 1.444 167 I CB -1.010 37.031 38.000 0.068 0.000 1.098 167 I HN 0.403 nan 8.210 nan 0.000 0.428 168 c N 1.258 119.900 118.600 0.070 0.000 2.446 168 c HA -0.200 4.370 4.570 -0.000 0.000 0.277 168 c C 2.649 176.829 174.090 0.150 0.000 1.275 168 c CA 1.473 57.859 56.329 0.095 0.000 1.727 168 c CB -0.874 41.663 42.510 0.044 0.000 2.010 168 c HN 0.524 nan 8.230 nan 0.000 0.486 169 D N 0.351 120.797 120.400 0.077 0.000 2.144 169 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 169 D C 2.228 178.611 176.300 0.138 0.000 0.984 169 D CA 1.677 55.729 54.000 0.086 0.000 0.834 169 D CB -0.190 40.622 40.800 0.020 0.000 0.955 169 D HN 0.542 nan 8.370 nan 0.000 0.465 170 A N 0.513 123.400 122.820 0.112 0.000 1.908 170 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 170 A C 2.127 179.763 177.584 0.086 0.000 1.181 170 A CA 1.747 53.840 52.037 0.093 0.000 0.627 170 A CB -0.476 18.570 19.000 0.077 0.000 0.818 170 A HN 0.258 nan 8.150 nan 0.000 0.445 171 K N -1.893 118.559 120.400 0.088 0.000 2.148 171 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 171 K C 1.726 178.326 176.600 0.000 0.000 1.050 171 K CA 1.347 57.650 56.287 0.028 0.000 0.942 171 K CB -0.296 32.202 32.500 -0.002 0.000 0.724 171 K HN 0.586 nan 8.250 nan 0.000 0.446 172 Y N 1.403 121.709 120.300 0.010 0.000 2.232 172 Y HA -0.146 4.404 4.550 -0.000 0.000 0.256 172 Y C 0.862 176.785 175.900 0.038 0.000 1.061 172 Y CA 0.705 58.820 58.100 0.025 0.000 1.059 172 Y CB -0.318 38.164 38.460 0.037 0.000 1.011 172 Y HN -0.323 nan 8.280 nan 0.000 0.472 173 V N 1.036 120.973 119.914 0.038 0.000 3.738 173 V HA -0.314 3.806 4.120 -0.000 0.000 0.531 173 V C -0.051 176.068 176.094 0.043 0.000 0.682 173 V CA 0.453 62.775 62.300 0.036 0.000 2.089 173 V CB -0.587 31.257 31.823 0.034 0.000 2.491 173 V HN 0.453 nan 8.190 nan 0.000 0.517 174 R N 4.081 124.602 120.500 0.035 0.000 2.202 174 R HA 0.547 4.887 4.340 -0.000 0.000 0.334 174 R C 0.778 177.097 176.300 0.033 0.000 1.036 174 R CA -0.541 55.578 56.100 0.031 0.000 0.878 174 R CB 0.600 30.911 30.300 0.019 0.000 1.067 174 R HN 0.747 nan 8.270 nan 0.000 0.457 175 I N 3.385 123.982 120.570 0.046 0.000 2.512 175 I HA -0.034 4.136 4.170 -0.000 0.000 0.247 175 I C 0.419 176.567 176.117 0.052 0.000 1.094 175 I CA 0.382 61.722 61.300 0.067 0.000 1.427 175 I CB 0.301 38.368 38.000 0.111 0.000 1.149 175 I HN 0.291 nan 8.210 nan 0.000 0.438 176 V N 3.714 123.604 119.914 -0.040 0.000 2.326 176 V HA 0.108 4.228 4.120 -0.000 0.000 0.249 176 V C 0.505 176.566 176.094 -0.055 0.000 1.114 176 V CA -0.227 62.020 62.300 -0.089 0.000 1.028 176 V CB -0.571 31.138 31.823 -0.189 0.000 1.170 176 V HN 0.232 nan 8.190 nan 0.000 0.494 177 R N 2.566 123.062 120.500 -0.006 0.000 2.924 177 R HA 0.017 4.357 4.340 -0.000 0.000 0.272 177 R C 1.360 177.609 176.300 -0.086 0.000 1.012 177 R CA 0.325 56.403 56.100 -0.036 0.000 1.171 177 R CB 0.117 30.403 30.300 -0.022 0.000 1.086 177 R HN 0.566 nan 8.270 nan 0.000 0.489 178 D N 0.446 120.787 120.400 -0.099 0.000 2.264 178 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 178 D C 0.261 176.433 176.300 -0.212 0.000 0.966 178 D CA 1.209 55.150 54.000 -0.098 0.000 0.864 178 D CB 0.041 40.842 40.800 0.002 0.000 0.933 178 D HN 0.599 nan 8.370 nan 0.000 0.499 179 D N -0.112 120.013 120.400 -0.457 0.000 2.370 179 D HA 0.017 4.657 4.640 -0.000 0.000 0.230 179 D C 0.587 176.759 176.300 -0.212 0.000 1.143 179 D CA -0.017 53.536 54.000 -0.746 0.000 0.834 179 D CB 0.113 40.111 40.800 -1.337 0.000 0.944 179 D HN 0.163 nan 8.370 nan 0.000 0.504 180 M N 0.300 119.837 119.600 -0.104 0.000 2.761 180 M HA 0.563 5.043 4.480 -0.000 0.000 0.305 180 M C -0.989 175.300 176.300 -0.018 0.000 1.235 180 M CA -1.098 54.190 55.300 -0.020 0.000 0.850 180 M CB 3.319 35.911 32.600 -0.013 0.000 1.744 180 M HN -0.047 nan 8.290 nan 0.000 0.480 181 L N -0.239 120.986 121.223 0.003 0.000 2.466 181 L HA 0.700 5.040 4.340 -0.000 0.000 0.258 181 L C -1.955 174.919 176.870 0.007 0.000 0.973 181 L CA -0.465 54.374 54.840 -0.001 0.000 0.826 181 L CB 2.081 44.139 42.059 -0.001 0.000 1.372 181 L HN 0.839 nan 8.230 nan 0.000 0.409 182 c N 3.229 121.815 118.600 -0.024 0.000 2.435 182 c HA 1.032 5.602 4.570 -0.000 0.000 0.333 182 c C 0.215 174.270 174.090 -0.059 0.000 1.202 182 c CA -0.122 56.206 56.329 -0.001 0.000 1.830 182 c CB 0.902 43.410 42.510 -0.003 0.000 2.326 182 c HN 0.960 nan 8.230 nan 0.000 0.507 183 A N 1.620 124.429 122.820 -0.019 0.000 2.608 183 A HA 0.953 5.272 4.320 -0.000 0.000 0.292 183 A C -0.347 177.245 177.584 0.013 0.000 1.066 183 A CA 0.374 52.348 52.037 -0.105 0.000 0.676 183 A CB 0.879 19.639 19.000 -0.400 0.000 1.277 183 A HN 2.602 nan 8.150 nan 0.000 0.413 184 G N 0.358 109.140 108.800 -0.030 0.000 2.483 184 G HA2 0.506 4.466 3.960 -0.000 0.000 0.521 184 G HA3 0.506 4.466 3.960 -0.000 0.000 0.521 184 G C -0.923 173.968 174.900 -0.015 0.000 1.278 184 G CA 0.482 45.578 45.100 -0.007 0.000 0.965 184 G HN 2.832 nan 8.290 nan 0.000 0.504 185 N N -4.068 114.623 118.700 -0.016 0.000 3.261 185 N HA 0.499 5.239 4.740 -0.000 0.000 0.248 185 N C 0.726 176.224 175.510 -0.020 0.000 1.498 185 N CA 0.414 53.452 53.050 -0.021 0.000 0.884 185 N CB -0.036 38.434 38.487 -0.028 0.000 1.428 185 N HN 1.011 nan 8.380 nan 0.000 0.517 186 T N -1.483 113.058 114.554 -0.022 0.000 3.052 186 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 186 T C 1.024 175.715 174.700 -0.014 0.000 1.147 186 T CA 1.649 63.737 62.100 -0.020 0.000 1.089 186 T CB -0.584 68.272 68.868 -0.021 0.000 0.875 186 T HN 0.736 nan 8.240 nan 0.000 0.541 187 R N 0.039 120.529 120.500 -0.016 0.000 2.539 187 R HA 0.288 4.628 4.340 -0.000 0.000 0.342 187 R C -0.012 176.280 176.300 -0.014 0.000 0.941 187 R CA -0.581 55.511 56.100 -0.012 0.000 1.146 187 R CB 0.833 31.125 30.300 -0.012 0.000 1.541 187 R HN 0.149 nan 8.270 nan 0.000 0.525 188 R N 1.082 121.570 120.500 -0.020 0.000 2.510 188 R HA 0.370 4.709 4.340 -0.000 0.000 0.294 188 R C -1.914 174.378 176.300 -0.013 0.000 1.056 188 R CA -0.724 55.361 56.100 -0.026 0.000 0.918 188 R CB 1.886 32.153 30.300 -0.055 0.000 1.187 188 R HN 0.047 nan 8.270 nan 0.000 0.437 189 D N 0.801 121.202 120.400 0.002 0.000 2.728 189 D HA 0.102 4.742 4.640 -0.000 0.000 0.249 189 D C -0.698 175.618 176.300 0.027 0.000 1.225 189 D CA -0.251 53.765 54.000 0.026 0.000 0.748 189 D CB 1.808 42.618 40.800 0.016 0.000 1.326 189 D HN 0.394 nan 8.370 nan 0.000 0.426 190 S N 0.141 115.865 115.700 0.040 0.000 2.634 190 S HA 0.719 5.189 4.470 -0.000 0.000 0.261 190 S C 0.261 174.859 174.600 -0.003 0.000 1.271 190 S CA -0.400 57.806 58.200 0.011 0.000 0.985 190 S CB 1.350 64.540 63.200 -0.017 0.000 0.968 190 S HN 0.762 nan 8.310 nan 0.000 0.568 191 c N -0.518 118.088 118.600 0.009 0.000 3.258 191 c HA 0.564 5.133 4.570 -0.000 0.000 0.376 191 c C -1.081 173.038 174.090 0.050 0.000 1.869 191 c CA -0.473 55.872 56.329 0.027 0.000 1.189 191 c CB 0.741 43.276 42.510 0.041 0.000 2.230 191 c HN 1.041 nan 8.230 nan 0.000 0.432 192 Q N 0.596 120.436 119.800 0.066 0.000 2.263 192 Q HA 0.423 4.763 4.340 -0.000 0.000 0.289 192 Q C 0.898 176.969 176.000 0.118 0.000 1.061 192 Q CA 2.244 58.099 55.803 0.087 0.000 0.927 192 Q CB 0.087 28.876 28.738 0.085 0.000 1.154 192 Q HN 1.857 nan 8.270 nan 0.000 0.378 193 G N 3.930 112.806 108.800 0.126 0.000 2.194 193 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.236 193 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.236 193 G C 0.470 175.498 174.900 0.212 0.000 0.987 193 G CA 0.214 45.417 45.100 0.172 0.000 0.635 193 G HN 0.659 nan 8.290 nan 0.000 0.520 194 D N 0.820 121.299 120.400 0.132 0.000 2.346 194 D HA 0.199 4.839 4.640 -0.000 0.000 0.206 194 D C 1.389 177.708 176.300 0.031 0.000 1.001 194 D CA 0.669 54.725 54.000 0.093 0.000 0.871 194 D CB 0.075 40.898 40.800 0.037 0.000 0.943 194 D HN 0.319 nan 8.370 nan 0.000 0.518 195 S N -0.323 115.392 115.700 0.024 0.000 2.642 195 S HA 0.215 4.685 4.470 -0.000 0.000 0.308 195 S C 1.545 176.076 174.600 -0.114 0.000 1.255 195 S CA 1.034 59.233 58.200 -0.002 0.000 1.057 195 S CB 0.532 63.793 63.200 0.102 0.000 0.785 195 S HN 0.515 nan 8.310 nan 0.000 0.500 196 G N 2.636 111.366 108.800 -0.116 0.000 2.258 196 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.233 196 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.233 196 G C 0.478 175.350 174.900 -0.045 0.000 1.006 196 G CA 0.019 45.042 45.100 -0.129 0.000 0.620 196 G HN 1.169 nan 8.290 nan 0.000 0.511 197 G N 1.452 110.243 108.800 -0.016 0.000 2.699 197 G HA2 0.502 4.461 3.960 -0.000 0.000 0.246 197 G HA3 0.502 4.461 3.960 -0.000 0.000 0.246 197 G C -1.732 173.187 174.900 0.031 0.000 1.219 197 G CA 0.137 45.243 45.100 0.010 0.000 0.866 197 G HN 0.454 nan 8.290 nan 0.000 0.572 198 P HA 0.265 nan 4.420 nan 0.000 0.286 198 P C -0.954 176.355 177.300 0.015 0.000 1.261 198 P CA -0.575 62.552 63.100 0.044 0.000 0.821 198 P CB 1.931 33.698 31.700 0.112 0.000 1.013 199 L N 4.964 126.185 121.223 -0.004 0.000 2.356 199 L HA 0.306 4.646 4.340 -0.000 0.000 0.264 199 L C -0.549 176.259 176.870 -0.104 0.000 1.029 199 L CA -0.817 53.974 54.840 -0.081 0.000 0.897 199 L CB 0.615 42.535 42.059 -0.233 0.000 1.256 199 L HN 0.161 nan 8.230 nan 0.000 0.444 200 V N 1.039 120.955 119.914 0.004 0.000 2.612 200 V HA 0.729 4.849 4.120 -0.000 0.000 0.301 200 V C -0.084 176.261 176.094 0.419 0.000 1.046 200 V CA -0.589 61.795 62.300 0.141 0.000 0.946 200 V CB 1.141 33.084 31.823 0.202 0.000 1.003 200 V HN 0.756 nan 8.190 nan 0.000 0.459 201 c N 3.555 122.401 118.600 0.411 0.000 2.563 201 c HA 0.563 5.133 4.570 -0.000 0.000 0.314 201 c C 0.037 174.289 174.090 0.270 0.000 1.199 201 c CA -0.903 55.681 56.329 0.424 0.000 1.564 201 c CB 1.443 44.092 42.510 0.231 0.000 2.173 201 c HN 1.027 nan 8.230 nan 0.000 0.485 202 K N 1.843 122.169 120.400 -0.124 0.000 2.284 202 K HA 0.524 4.844 4.320 -0.000 0.000 0.287 202 K C -1.275 175.230 176.600 -0.159 0.000 1.081 202 K CA -0.006 55.949 56.287 -0.553 0.000 0.910 202 K CB 0.549 32.508 32.500 -0.903 0.000 1.088 202 K HN 0.587 nan 8.250 nan 0.000 0.478 203 V N 5.552 125.413 119.914 -0.088 0.000 2.325 203 V HA 0.088 4.208 4.120 -0.000 0.000 0.280 203 V C -0.197 175.861 176.094 -0.059 0.000 1.016 203 V CA -0.738 61.549 62.300 -0.023 0.000 0.818 203 V CB 0.746 32.600 31.823 0.051 0.000 1.019 203 V HN 1.009 nan 8.190 nan 0.000 0.434 204 N N 4.389 123.048 118.700 -0.068 0.000 2.746 204 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 204 N C 1.036 176.502 175.510 -0.074 0.000 1.055 204 N CA 1.716 54.730 53.050 -0.061 0.000 0.699 204 N CB -1.012 37.448 38.487 -0.045 0.000 0.919 204 N HN 1.482 nan 8.380 nan 0.000 0.548 205 G N -2.012 106.720 108.800 -0.113 0.000 2.212 205 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.266 205 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.266 205 G C 0.240 175.051 174.900 -0.149 0.000 0.978 205 G CA 0.836 45.862 45.100 -0.123 0.000 0.632 205 G HN 0.839 nan 8.290 nan 0.000 0.537 206 T N -0.416 114.048 114.554 -0.149 0.000 2.887 206 T HA 0.506 4.856 4.350 -0.000 0.000 0.288 206 T C -0.655 173.969 174.700 -0.126 0.000 1.021 206 T CA -0.468 61.578 62.100 -0.091 0.000 1.000 206 T CB 1.482 70.352 68.868 0.003 0.000 1.034 206 T HN 0.292 nan 8.240 nan 0.000 0.467 207 W N 3.014 124.360 121.300 0.076 0.000 2.387 207 W HA 0.523 5.183 4.660 -0.000 0.000 0.310 207 W C -0.414 176.066 176.519 -0.066 0.000 1.181 207 W CA -0.717 56.661 57.345 0.055 0.000 1.333 207 W CB 0.336 29.857 29.460 0.101 0.000 1.286 207 W HN 0.263 nan 8.180 nan 0.000 0.455 208 L N 3.036 124.407 121.223 0.247 0.000 2.317 208 L HA 0.307 4.647 4.340 -0.000 0.000 0.281 208 L C 0.358 177.256 176.870 0.047 0.000 1.024 208 L CA -1.138 53.790 54.840 0.145 0.000 0.810 208 L CB 1.650 43.867 42.059 0.263 0.000 1.240 208 L HN 0.311 nan 8.230 nan 0.000 0.427 209 Q N 1.996 121.758 119.800 -0.064 0.000 2.381 209 Q HA 0.196 4.536 4.340 -0.000 0.000 0.243 209 Q C 0.705 176.618 176.000 -0.146 0.000 1.154 209 Q CA 0.055 55.779 55.803 -0.131 0.000 0.899 209 Q CB 1.278 29.928 28.738 -0.146 0.000 1.396 209 Q HN 0.824 nan 8.270 nan 0.000 0.485 210 A N 3.529 126.132 122.820 -0.361 0.000 1.873 210 A HA 0.176 4.496 4.320 -0.000 0.000 0.215 210 A C 0.951 178.342 177.584 -0.323 0.000 1.186 210 A CA 1.386 52.977 52.037 -0.744 0.000 0.616 210 A CB -0.167 18.086 19.000 -1.246 0.000 0.823 210 A HN 0.755 nan 8.150 nan 0.000 0.442 211 G N -2.985 105.698 108.800 -0.196 0.000 2.827 211 G HA2 0.507 4.467 3.960 -0.000 0.000 0.296 211 G HA3 0.507 4.467 3.960 -0.000 0.000 0.296 211 G C -1.726 173.224 174.900 0.083 0.000 1.362 211 G CA -0.038 45.051 45.100 -0.018 0.000 0.809 211 G HN 0.448 nan 8.290 nan 0.000 0.522 212 V N 0.525 120.537 119.914 0.163 0.000 2.525 212 V HA 0.338 4.458 4.120 -0.000 0.000 0.299 212 V C 0.187 176.336 176.094 0.092 0.000 1.034 212 V CA -0.703 61.666 62.300 0.114 0.000 0.863 212 V CB 1.560 33.407 31.823 0.040 0.000 0.999 212 V HN 0.668 nan 8.190 nan 0.000 0.423 213 V N 3.884 123.806 119.914 0.014 0.000 2.583 213 V HA 0.031 4.151 4.120 -0.000 0.000 0.302 213 V C 1.152 177.175 176.094 -0.118 0.000 1.033 213 V CA 1.516 63.652 62.300 -0.273 0.000 1.194 213 V CB 0.548 32.267 31.823 -0.174 0.000 0.879 213 V HN 1.089 nan 8.190 nan 0.000 0.482 214 S N 4.930 120.534 115.700 -0.161 0.000 3.393 214 S HA 0.350 4.820 4.470 -0.000 0.000 0.209 214 S C 0.135 174.833 174.600 0.164 0.000 0.897 214 S CA 0.160 58.438 58.200 0.129 0.000 0.825 214 S CB 0.518 63.833 63.200 0.191 0.000 0.898 214 S HN 0.898 nan 8.310 nan 0.000 0.615 215 W N 0.289 121.483 121.300 -0.176 0.000 3.163 215 W HA 0.660 5.320 4.660 -0.000 0.000 0.395 215 W C -0.363 176.094 176.519 -0.105 0.000 1.100 215 W CA -0.378 56.870 57.345 -0.162 0.000 1.134 215 W CB 0.261 29.620 29.460 -0.169 0.000 1.496 215 W HN 0.829 nan 8.180 nan 0.000 0.605 216 G N 0.398 109.303 108.800 0.174 0.000 2.352 216 G HA2 0.236 4.196 3.960 -0.000 0.000 0.305 216 G HA3 0.236 4.196 3.960 -0.000 0.000 0.305 216 G C -1.641 173.402 174.900 0.240 0.000 1.537 216 G CA -0.979 44.146 45.100 0.042 0.000 0.959 216 G HN 0.548 nan 8.290 nan 0.000 0.668 220 c N 1.122 119.731 118.600 0.015 0.000 2.687 220 c HA 0.708 5.278 4.570 -0.000 0.000 0.490 220 c C 0.377 174.468 174.090 0.003 0.000 1.265 220 c CA -0.174 56.161 56.329 0.010 0.000 1.569 220 c CB -2.255 40.267 42.510 0.020 0.000 2.080 220 c HN 0.611 nan 8.230 nan 0.000 0.618 221 Q N 1.162 120.944 119.800 -0.028 0.000 2.927 221 Q HA 0.100 4.440 4.340 -0.000 0.000 0.217 221 Q C -2.863 173.098 176.000 -0.066 0.000 1.015 221 Q CA -0.712 55.066 55.803 -0.043 0.000 1.037 221 Q CB 1.821 30.532 28.738 -0.045 0.000 2.023 221 Q HN 0.134 nan 8.270 nan 0.000 0.513 222 P HA -0.073 nan 4.420 nan 0.000 0.260 222 P C -0.355 176.882 177.300 -0.105 0.000 1.185 222 P CA 0.657 63.717 63.100 -0.066 0.000 0.763 222 P CB 0.270 31.941 31.700 -0.048 0.000 0.776 223 N N 1.690 120.323 118.700 -0.111 0.000 2.782 223 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 223 N C -0.331 174.983 175.510 -0.327 0.000 1.101 223 N CA 0.798 53.753 53.050 -0.158 0.000 0.764 223 N CB -0.996 37.412 38.487 -0.132 0.000 1.122 223 N HN 0.573 nan 8.380 nan 0.000 0.561 224 R N -0.618 119.699 120.500 -0.306 0.000 2.638 224 R HA 0.252 4.592 4.340 -0.000 0.000 0.269 224 R C -2.491 173.721 176.300 -0.145 0.000 1.393 224 R CA -1.070 54.743 56.100 -0.478 0.000 1.531 224 R CB 0.858 30.935 30.300 -0.372 0.000 1.327 224 R HN 0.159 nan 8.270 nan 0.000 0.709 225 P HA 0.006 nan 4.420 nan 0.000 0.268 225 P C 0.493 177.841 177.300 0.080 0.000 1.208 225 P CA 0.105 63.234 63.100 0.049 0.000 0.777 225 P CB 0.843 32.581 31.700 0.064 0.000 0.875 226 G N 2.912 111.749 108.800 0.062 0.000 2.380 226 G HA2 0.275 4.235 3.960 -0.000 0.000 0.242 226 G HA3 0.275 4.235 3.960 -0.000 0.000 0.242 226 G C 0.037 174.910 174.900 -0.044 0.000 1.298 226 G CA -0.426 44.660 45.100 -0.023 0.000 0.878 226 G HN 0.395 nan 8.290 nan 0.000 0.542 227 I N 1.978 122.303 120.570 -0.409 0.000 2.353 227 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 227 I C -0.551 175.338 176.117 -0.379 0.000 0.992 227 I CA -0.810 60.197 61.300 -0.488 0.000 1.268 227 I CB 0.960 38.181 38.000 -1.299 0.000 1.387 227 I HN 0.337 nan 8.210 nan 0.000 0.478 228 Y N 2.783 122.962 120.300 -0.202 0.000 2.598 228 Y HA 0.403 4.953 4.550 -0.000 0.000 0.340 228 Y C 0.745 176.618 175.900 -0.045 0.000 1.038 228 Y CA -1.058 56.984 58.100 -0.097 0.000 1.100 228 Y CB 1.282 39.689 38.460 -0.089 0.000 1.281 228 Y HN 0.381 nan 8.280 nan 0.000 0.488 229 T N 2.073 116.713 114.554 0.143 0.000 2.832 229 T HA 0.254 4.604 4.350 -0.000 0.000 0.296 229 T C 0.012 174.797 174.700 0.142 0.000 0.968 229 T CA -0.626 61.545 62.100 0.119 0.000 1.107 229 T CB 0.184 69.091 68.868 0.064 0.000 0.916 229 T HN 0.383 nan 8.240 nan 0.000 0.517 230 R N 3.193 123.783 120.500 0.151 0.000 2.288 230 R HA 0.221 4.561 4.340 -0.000 0.000 0.330 230 R C 0.970 177.429 176.300 0.265 0.000 1.069 230 R CA -0.209 55.989 56.100 0.164 0.000 0.941 230 R CB 0.026 30.398 30.300 0.120 0.000 0.998 230 R HN 0.509 nan 8.270 nan 0.000 0.452 231 V N 3.076 123.114 119.914 0.206 0.000 2.379 231 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 231 V C 2.305 178.539 176.094 0.234 0.000 1.044 231 V CA 2.186 64.619 62.300 0.221 0.000 1.036 231 V CB -0.659 31.244 31.823 0.133 0.000 0.664 231 V HN 0.983 nan 8.190 nan 0.000 0.453 232 T N -1.574 113.115 114.554 0.226 0.000 2.737 232 T HA -0.348 4.002 4.350 -0.000 0.000 0.269 232 T C 1.858 176.638 174.700 0.133 0.000 1.040 232 T CA 2.121 64.330 62.100 0.181 0.000 1.142 232 T CB -0.732 68.247 68.868 0.186 0.000 0.861 232 T HN 0.477 nan 8.240 nan 0.000 0.456 233 Y N 1.408 121.708 120.300 0.000 0.000 2.274 233 Y HA -0.046 4.504 4.550 -0.000 0.000 0.290 233 Y C 1.238 176.941 175.900 -0.328 0.000 1.145 233 Y CA 0.892 58.874 58.100 -0.197 0.000 1.203 233 Y CB -0.175 38.092 38.460 -0.322 0.000 0.984 233 Y HN 0.302 nan 8.280 nan 0.000 0.533 234 Y N -1.699 118.754 120.300 0.255 0.000 2.607 234 Y HA 0.107 4.657 4.550 -0.000 0.000 0.266 234 Y C 1.437 177.459 175.900 0.203 0.000 1.178 234 Y CA -0.606 57.635 58.100 0.236 0.000 1.226 234 Y CB 0.016 38.608 38.460 0.219 0.000 1.144 234 Y HN 0.052 nan 8.280 nan 0.000 0.528 235 L N 0.569 121.905 121.223 0.189 0.000 1.971 235 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 235 L C 1.699 178.592 176.870 0.039 0.000 1.072 235 L CA 1.853 56.745 54.840 0.086 0.000 0.758 235 L CB -0.894 41.231 42.059 0.111 0.000 0.889 235 L HN 0.231 nan 8.230 nan 0.000 0.433 236 D N -1.917 118.508 120.400 0.041 0.000 2.149 236 D HA -0.285 4.355 4.640 -0.000 0.000 0.194 236 D C 1.929 177.947 176.300 -0.470 0.000 1.001 236 D CA 1.406 55.325 54.000 -0.135 0.000 0.849 236 D CB -0.391 40.373 40.800 -0.061 0.000 0.939 236 D HN 0.533 nan 8.370 nan 0.000 0.449 237 W N 1.280 122.452 121.300 -0.213 0.000 2.379 237 W HA -0.035 4.624 4.660 -0.000 0.000 0.307 237 W C 2.172 178.692 176.519 0.001 0.000 1.200 237 W CA 0.936 58.282 57.345 0.001 0.000 1.297 237 W CB -0.451 29.238 29.460 0.381 0.000 1.140 237 W HN -0.126 nan 8.180 nan 0.000 0.507 238 I N -0.027 120.551 120.570 0.013 0.000 2.151 238 I HA -0.407 3.763 4.170 -0.000 0.000 0.243 238 I C 2.240 178.084 176.117 -0.454 0.000 1.080 238 I CA 1.571 62.702 61.300 -0.282 0.000 1.339 238 I CB -0.855 37.002 38.000 -0.238 0.000 1.039 238 I HN 0.055 nan 8.210 nan 0.000 0.409 239 H N -0.427 118.482 119.070 -0.269 0.000 2.559 239 H HA -0.063 4.493 4.556 -0.000 0.000 0.273 239 H C 1.846 176.977 175.328 -0.328 0.000 1.000 239 H CA 0.817 56.691 56.048 -0.289 0.000 1.195 239 H CB -0.244 29.389 29.762 -0.216 0.000 1.368 239 H HN 0.434 nan 8.280 nan 0.000 0.592 240 H N -0.891 117.998 119.070 -0.302 0.000 2.529 240 H HA -0.036 4.520 4.556 -0.000 0.000 0.277 240 H C 0.949 175.793 175.328 -0.806 0.000 0.999 240 H CA 0.691 56.420 56.048 -0.531 0.000 1.256 240 H CB 0.262 29.620 29.762 -0.673 0.000 1.402 240 H HN 0.448 nan 8.280 nan 0.000 0.566 241 Y N -1.113 118.936 120.300 -0.419 0.000 2.736 241 Y HA 0.159 4.708 4.550 -0.000 0.000 0.272 241 Y C 0.968 176.380 175.900 -0.813 0.000 1.118 241 Y CA -0.132 57.593 58.100 -0.624 0.000 1.248 241 Y CB 0.568 38.468 38.460 -0.933 0.000 1.437 241 Y HN -0.260 nan 8.280 nan 0.000 0.481 242 V N 5.256 124.739 119.914 -0.718 0.000 2.389 242 V HA 0.200 4.320 4.120 -0.000 0.000 0.264 242 V C -2.094 173.830 176.094 -0.283 0.000 1.049 242 V CA -2.044 59.814 62.300 -0.736 0.000 0.932 242 V CB 0.245 31.677 31.823 -0.652 0.000 1.011 242 V HN 0.016 nan 8.190 nan 0.000 0.475 243 P HA 0.131 nan 4.420 nan 0.000 0.270 243 P C -0.678 176.656 177.300 0.056 0.000 1.223 243 P CA -0.424 62.640 63.100 -0.061 0.000 0.785 243 P CB 0.851 32.540 31.700 -0.019 0.000 0.923 244 K N 2.763 123.183 120.400 0.032 0.000 2.183 244 K HA 0.224 4.544 4.320 -0.000 0.000 0.272 244 K C 0.200 176.849 176.600 0.081 0.000 1.113 244 K CA -0.223 56.083 56.287 0.031 0.000 0.949 244 K CB 0.058 32.490 32.500 -0.113 0.000 1.365 244 K HN 0.473 nan 8.250 nan 0.000 0.420 245 K N 0.000 120.498 120.400 0.163 0.000 2.780 245 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 245 K CA 0.000 56.367 56.287 0.133 0.000 0.838 245 K CB 0.000 32.541 32.500 0.068 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543