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 2fxr_1_D 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 DWIHHYVPK 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 0.000 176.126 176.117 0.014 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 37.982 38.000 -0.030 0.000 1.214 17 V N 3.220 123.140 119.914 0.010 0.000 2.398 17 V HA 0.737 4.857 4.120 0.000 0.000 0.286 17 V C 1.108 177.204 176.094 0.004 0.000 1.026 17 V CA 0.214 62.521 62.300 0.011 0.000 0.868 17 V CB 1.108 32.937 31.823 0.009 0.000 0.982 17 V HN 1.179 nan 8.190 nan 0.000 0.443 18 G N 3.182 111.987 108.800 0.009 0.000 2.153 18 G HA2 -0.130 3.830 3.960 0.000 0.000 0.252 18 G HA3 -0.130 3.830 3.960 0.000 0.000 0.252 18 G C 0.449 175.356 174.900 0.011 0.000 0.994 18 G CA 0.374 45.477 45.100 0.006 0.000 0.698 18 G HN 1.343 nan 8.290 nan 0.000 0.521 19 G N -1.038 107.776 108.800 0.023 0.000 3.039 19 G HA2 0.859 4.819 3.960 0.000 0.000 0.159 19 G HA3 0.859 4.819 3.960 0.000 0.000 0.159 19 G C -0.188 174.749 174.900 0.062 0.000 1.284 19 G CA 0.335 45.464 45.100 0.049 0.000 0.996 19 G HN 1.268 nan 8.290 nan 0.000 0.592 20 Q N -1.347 118.501 119.800 0.081 0.000 2.687 20 Q HA 0.389 4.729 4.340 0.000 0.000 0.295 20 Q C -1.262 174.771 176.000 0.056 0.000 0.920 20 Q CA -0.879 54.965 55.803 0.068 0.000 0.766 20 Q CB 1.651 30.437 28.738 0.081 0.000 1.467 20 Q HN 0.520 nan 8.270 nan 0.000 0.415 21 E N 0.434 120.654 120.200 0.034 0.000 2.529 21 E HA 0.245 4.595 4.350 0.000 0.000 0.259 21 E C -0.816 175.790 176.600 0.010 0.000 0.966 21 E CA 0.243 56.646 56.400 0.006 0.000 0.937 21 E CB 0.594 30.299 29.700 0.007 0.000 0.923 21 E HN 0.540 nan 8.360 nan 0.000 0.468 22 A N 5.747 128.562 122.820 -0.008 0.000 2.354 22 A HA 0.396 4.716 4.320 0.000 0.000 0.269 22 A C -2.296 175.235 177.584 -0.089 0.000 1.109 22 A CA -1.509 50.529 52.037 0.002 0.000 0.800 22 A CB 0.416 19.485 19.000 0.115 0.000 1.045 22 A HN 0.519 nan 8.150 nan 0.000 0.489 23 P HA 0.071 nan 4.420 nan 0.000 0.266 23 P C 0.851 178.024 177.300 -0.212 0.000 1.195 23 P CA -0.148 62.848 63.100 -0.174 0.000 0.768 23 P CB 0.445 32.005 31.700 -0.233 0.000 0.838 24 R N 2.464 122.888 120.500 -0.126 0.000 2.185 24 R HA -0.161 4.179 4.340 0.000 0.000 0.247 24 R C 1.003 177.150 176.300 -0.255 0.000 1.159 24 R CA 2.013 58.058 56.100 -0.092 0.000 0.988 24 R CB -0.294 30.024 30.300 0.030 0.000 0.871 24 R HN 0.567 nan 8.270 nan 0.000 0.458 25 S N -0.609 114.896 115.700 -0.324 0.000 2.537 25 S HA 0.261 4.731 4.470 0.000 0.000 0.246 25 S C -0.380 173.852 174.600 -0.613 0.000 1.036 25 S CA -0.746 57.191 58.200 -0.439 0.000 1.041 25 S CB 0.350 63.387 63.200 -0.271 0.000 0.799 25 S HN 0.070 nan 8.310 nan 0.000 0.456 26 K N 0.779 120.698 120.400 -0.802 0.000 2.318 26 K HA 0.313 4.633 4.320 0.000 0.000 0.249 26 K C -1.095 174.705 176.600 -1.334 0.000 0.942 26 K CA -0.770 54.709 56.287 -1.347 0.000 0.808 26 K CB 1.230 32.629 32.500 -1.835 0.000 1.189 26 K HN 0.524 nan 8.250 nan 0.000 0.428 27 W N 1.374 121.982 121.300 -1.153 0.000 5.324 27 W HA -0.113 4.548 4.660 0.000 0.000 0.404 27 W C -1.608 174.062 176.519 -1.415 0.000 1.566 27 W CA -0.622 55.760 57.345 -1.606 0.000 0.927 27 W CB -1.727 27.160 29.460 -0.955 0.000 2.757 27 W HN 0.519 nan 8.180 nan 0.000 1.382 28 P HA -0.160 nan 4.420 nan 0.000 0.236 28 P C 0.953 177.994 177.300 -0.432 0.000 1.172 28 P CA 2.015 64.668 63.100 -0.745 0.000 0.759 28 P CB -0.283 30.911 31.700 -0.842 0.000 0.843 29 W N -1.317 119.890 121.300 -0.155 0.000 3.058 29 W HA 0.425 5.085 4.660 0.000 0.000 0.306 29 W C 0.568 177.084 176.519 -0.006 0.000 1.188 29 W CA -0.604 56.701 57.345 -0.066 0.000 1.651 29 W CB -1.307 28.129 29.460 -0.040 0.000 1.051 29 W HN -0.215 nan 8.180 nan 0.000 0.592 30 Q N 2.442 122.262 119.800 0.033 0.000 2.315 30 Q HA 0.322 4.662 4.340 0.000 0.000 0.289 30 Q C -0.766 175.343 176.000 0.181 0.000 1.044 30 Q CA 0.480 56.340 55.803 0.095 0.000 0.920 30 Q CB 0.951 29.611 28.738 -0.130 0.000 1.214 30 Q HN 0.133 nan 8.270 nan 0.000 0.392 31 V N 2.679 122.738 119.914 0.241 0.000 3.078 31 V HA 0.636 4.756 4.120 0.000 0.000 0.311 31 V C -1.029 175.264 176.094 0.332 0.000 1.138 31 V CA -0.691 61.755 62.300 0.243 0.000 1.007 31 V CB 2.501 34.409 31.823 0.142 0.000 1.045 31 V HN 0.812 nan 8.190 nan 0.000 0.432 32 S N 2.504 118.306 115.700 0.170 0.000 2.519 32 S HA 0.697 5.167 4.470 0.000 0.000 0.309 32 S C -1.289 173.232 174.600 -0.132 0.000 1.100 32 S CA -0.478 57.759 58.200 0.061 0.000 1.059 32 S CB 0.969 64.028 63.200 -0.235 0.000 1.008 32 S HN 0.440 nan 8.310 nan 0.000 0.478 33 L N 5.509 126.505 121.223 -0.378 0.000 2.281 33 L HA 0.579 4.920 4.340 0.000 0.000 0.285 33 L C 0.324 176.947 176.870 -0.413 0.000 1.074 33 L CA 0.150 54.684 54.840 -0.509 0.000 0.817 33 L CB 0.818 42.298 42.059 -0.964 0.000 1.168 33 L HN 0.601 nan 8.230 nan 0.000 0.434 34 R N 2.650 123.207 120.500 0.095 0.000 2.514 34 R HA 0.655 4.995 4.340 0.000 0.000 0.301 34 R C -0.973 175.760 176.300 0.722 0.000 0.962 34 R CA -0.780 55.572 56.100 0.419 0.000 0.882 34 R CB 2.108 32.642 30.300 0.389 0.000 1.143 34 R HN 0.341 nan 8.270 nan 0.000 0.452 35 V N 2.710 122.986 119.914 0.603 0.000 2.555 35 V HA 0.253 4.373 4.120 0.000 0.000 0.302 35 V C -0.687 175.386 176.094 -0.036 0.000 1.038 35 V CA -0.889 61.563 62.300 0.254 0.000 0.887 35 V CB 1.547 33.258 31.823 -0.186 0.000 0.991 35 V HN 0.824 nan 8.190 nan 0.000 0.434 36 H N 6.515 125.303 119.070 -0.470 0.000 3.026 36 H HA 0.275 4.831 4.556 0.000 0.000 0.289 36 H C -0.072 174.863 175.328 -0.655 0.000 1.022 36 H CA 0.503 55.875 56.048 -1.126 0.000 1.477 36 H CB -0.141 28.992 29.762 -1.047 0.000 1.510 36 H HN 0.741 nan 8.280 nan 0.000 0.535 37 Y N 1.911 122.021 120.300 -0.316 0.000 3.042 37 Y HA -0.202 4.348 4.550 0.000 0.000 0.350 37 Y C -0.291 175.473 175.900 -0.227 0.000 1.277 37 Y CA -0.724 57.243 58.100 -0.220 0.000 1.472 37 Y CB 0.095 38.477 38.460 -0.130 0.000 1.308 37 Y HN 0.621 nan 8.280 nan 0.000 0.659 38 W N 4.696 126.084 121.300 0.147 0.000 2.429 38 W HA 0.225 4.885 4.660 0.000 0.000 0.431 38 W C 0.350 176.985 176.519 0.193 0.000 1.038 38 W CA -0.381 57.035 57.345 0.119 0.000 1.635 38 W CB -0.039 29.530 29.460 0.183 0.000 1.721 38 W HN 0.485 nan 8.180 nan 0.000 0.366 39 M N 2.770 122.374 119.600 0.007 0.000 2.233 39 M HA 0.142 4.622 4.480 0.000 0.000 0.350 39 M C 0.347 176.850 176.300 0.338 0.000 1.176 39 M CA -0.469 54.904 55.300 0.121 0.000 1.150 39 M CB 0.574 32.943 32.600 -0.385 0.000 1.530 39 M HN 0.401 nan 8.290 nan 0.000 0.459 40 H N 4.201 123.431 119.070 0.268 0.000 2.803 40 H HA 0.201 4.758 4.556 0.000 0.000 0.330 40 H C -0.348 175.078 175.328 0.163 0.000 1.057 40 H CA 0.440 56.530 56.048 0.069 0.000 1.458 40 H CB 0.419 30.096 29.762 -0.142 0.000 1.470 40 H HN 0.616 nan 8.280 nan 0.000 0.560 41 F N 0.808 120.528 119.950 -0.383 0.000 2.880 41 F HA 0.441 4.968 4.527 0.000 0.000 0.346 41 F C -0.536 175.095 175.800 -0.281 0.000 1.054 41 F CA -0.704 57.180 58.000 -0.193 0.000 1.151 41 F CB -0.013 38.928 39.000 -0.098 0.000 1.066 41 F HN 0.463 nan 8.300 nan 0.000 0.566 42 c N 0.318 118.193 118.600 -1.207 0.000 3.306 42 c HA 0.762 5.332 4.570 0.000 0.000 0.335 42 c C 0.583 174.322 174.090 -0.585 0.000 1.382 42 c CA -0.493 55.419 56.329 -0.696 0.000 1.254 42 c CB 1.191 43.357 42.510 -0.572 0.000 1.555 42 c HN 0.707 nan 8.230 nan 0.000 0.463 43 G N -0.329 108.390 108.800 -0.135 0.000 2.753 43 G HA2 0.867 4.827 3.960 0.000 0.000 0.285 43 G HA3 0.867 4.827 3.960 0.000 0.000 0.285 43 G C -0.279 174.613 174.900 -0.014 0.000 1.344 43 G CA 0.135 45.274 45.100 0.065 0.000 1.050 43 G HN 1.542 nan 8.290 nan 0.000 0.532 44 G N -1.707 107.131 108.800 0.064 0.000 2.430 44 G HA2 0.641 4.601 3.960 0.000 0.000 0.300 44 G HA3 0.641 4.601 3.960 0.000 0.000 0.300 44 G C -0.975 173.994 174.900 0.115 0.000 1.330 44 G CA 0.450 45.584 45.100 0.056 0.000 0.813 44 G HN 1.636 nan 8.290 nan 0.000 0.487 45 S N -1.373 114.399 115.700 0.121 0.000 2.546 45 S HA 0.676 5.146 4.470 0.000 0.000 0.274 45 S C -1.370 173.328 174.600 0.163 0.000 1.121 45 S CA -0.697 57.604 58.200 0.168 0.000 0.887 45 S CB 2.000 65.254 63.200 0.090 0.000 1.094 45 S HN 1.275 nan 8.310 nan 0.000 0.474 46 L N 3.208 124.559 121.223 0.213 0.000 2.268 46 L HA 0.520 4.860 4.340 0.000 0.000 0.289 46 L C 0.592 177.571 176.870 0.182 0.000 1.064 46 L CA -0.435 54.526 54.840 0.200 0.000 0.824 46 L CB 0.225 42.409 42.059 0.208 0.000 1.202 46 L HN 0.840 nan 8.230 nan 0.000 0.433 47 I N 0.940 121.627 120.570 0.194 0.000 3.968 47 I HA 0.375 4.545 4.170 0.000 0.000 0.328 47 I C -0.095 176.186 176.117 0.274 0.000 1.290 47 I CA -0.235 61.171 61.300 0.178 0.000 1.163 47 I CB -0.078 38.008 38.000 0.143 0.000 1.024 47 I HN 0.678 nan 8.210 nan 0.000 0.413 48 H N -0.148 119.045 119.070 0.205 0.000 3.121 48 H HA 0.307 4.863 4.556 0.000 0.000 0.337 48 H C -2.651 172.810 175.328 0.222 0.000 1.198 48 H CA -0.914 55.270 56.048 0.227 0.000 1.274 48 H CB 1.731 31.670 29.762 0.295 0.000 1.954 48 H HN -0.344 nan 8.280 nan 0.000 0.531 49 P HA -0.213 nan 4.420 nan 0.000 0.219 49 P C 0.535 177.851 177.300 0.026 0.000 1.147 49 P CA 1.661 64.676 63.100 -0.143 0.000 0.821 49 P CB 0.247 31.793 31.700 -0.256 0.000 0.771 50 Q N -3.742 116.216 119.800 0.264 0.000 2.127 50 Q HA 0.119 4.459 4.340 0.000 0.000 0.222 50 Q C -0.855 175.064 176.000 -0.135 0.000 0.794 50 Q CA -0.232 55.631 55.803 0.100 0.000 1.010 50 Q CB 0.478 29.255 28.738 0.066 0.000 1.170 50 Q HN 0.137 nan 8.270 nan 0.000 0.479 51 W N -0.115 121.318 121.300 0.221 0.000 2.819 51 W HA 0.572 5.232 4.660 0.000 0.000 0.337 51 W C -0.942 175.638 176.519 0.100 0.000 1.077 51 W CA -0.673 56.746 57.345 0.123 0.000 1.226 51 W CB 1.551 31.064 29.460 0.087 0.000 1.419 51 W HN -0.332 nan 8.180 nan 0.000 0.502 52 V N 4.391 124.476 119.914 0.285 0.000 2.448 52 V HA 0.392 4.512 4.120 0.000 0.000 0.295 52 V C -0.707 175.502 176.094 0.191 0.000 1.025 52 V CA -1.053 61.362 62.300 0.190 0.000 0.859 52 V CB 1.366 33.251 31.823 0.103 0.000 0.988 52 V HN 0.384 nan 8.190 nan 0.000 0.431 53 L N 4.750 126.066 121.223 0.155 0.000 2.312 53 L HA 0.840 5.180 4.340 0.000 0.000 0.281 53 L C 0.108 177.027 176.870 0.081 0.000 1.070 53 L CA 1.240 56.158 54.840 0.130 0.000 0.805 53 L CB 1.619 43.745 42.059 0.112 0.000 1.174 53 L HN 0.883 nan 8.230 nan 0.000 0.434 54 T N 2.739 117.326 114.554 0.056 0.000 2.648 54 T HA 0.774 5.124 4.350 0.000 0.000 0.304 54 T C -1.556 173.106 174.700 -0.065 0.000 1.312 54 T CA -0.040 62.055 62.100 -0.008 0.000 1.023 54 T CB 0.921 69.770 68.868 -0.032 0.000 1.612 54 T HN 0.862 nan 8.240 nan 0.000 0.487 55 A N 0.468 123.199 122.820 -0.149 0.000 2.306 55 A HA 0.759 5.079 4.320 0.000 0.000 0.314 55 A C 1.353 178.710 177.584 -0.378 0.000 1.164 55 A CA 0.253 52.139 52.037 -0.250 0.000 0.822 55 A CB 0.584 19.409 19.000 -0.291 0.000 1.130 55 A HN 1.166 nan 8.150 nan 0.000 0.496 56 A N 1.277 123.770 122.820 -0.545 0.000 1.930 56 A HA -0.138 4.182 4.320 0.000 0.000 0.217 56 A C 1.757 178.916 177.584 -0.708 0.000 1.175 56 A CA 1.699 53.283 52.037 -0.754 0.000 0.627 56 A CB -0.983 17.216 19.000 -1.335 0.000 0.815 56 A HN 1.098 nan 8.150 nan 0.000 0.443 57 H N -1.774 116.911 119.070 -0.642 0.000 2.560 57 H HA -0.053 4.503 4.556 0.000 0.000 0.283 57 H C 1.619 176.945 175.328 -0.004 0.000 1.028 57 H CA 1.291 57.285 56.048 -0.089 0.000 1.221 57 H CB -0.659 29.168 29.762 0.108 0.000 1.363 57 H HN 0.422 nan 8.280 nan 0.000 0.594 58 c N 1.193 119.543 118.600 -0.418 0.000 2.485 58 c HA 0.171 4.741 4.570 0.000 0.000 0.277 58 c C 1.446 175.580 174.090 0.073 0.000 1.376 58 c CA 0.307 56.562 56.329 -0.124 0.000 1.759 58 c CB -0.293 42.143 42.510 -0.123 0.000 1.970 58 c HN 0.550 nan 8.230 nan 0.000 0.509 59 V N -2.015 117.895 119.914 -0.007 0.000 3.126 59 V HA 0.517 4.637 4.120 0.000 0.000 0.314 59 V C -0.664 175.444 176.094 0.022 0.000 1.138 59 V CA -0.932 61.379 62.300 0.019 0.000 1.034 59 V CB 0.807 32.659 31.823 0.049 0.000 1.075 59 V HN 0.083 nan 8.190 nan 0.000 0.442 60 D N 0.490 120.893 120.400 0.005 0.000 2.877 60 D HA -0.100 4.540 4.640 0.000 0.000 0.220 60 D C 0.798 177.114 176.300 0.027 0.000 1.089 60 D CA 0.491 54.498 54.000 0.013 0.000 0.811 60 D CB 0.697 41.501 40.800 0.007 0.000 1.162 60 D HN 0.525 nan 8.370 nan 0.000 0.513 61 L N 4.805 126.044 121.223 0.026 0.000 2.093 61 L HA -0.061 4.279 4.340 0.000 0.000 0.208 61 L C 2.608 179.510 176.870 0.053 0.000 1.085 61 L CA 1.910 56.770 54.840 0.033 0.000 0.755 61 L CB -1.026 41.040 42.059 0.012 0.000 0.904 61 L HN 0.647 nan 8.230 nan 0.000 0.435 62 A N -0.553 122.294 122.820 0.044 0.000 2.131 62 A HA -0.087 4.233 4.320 0.000 0.000 0.220 62 A C 2.256 179.931 177.584 0.153 0.000 1.158 62 A CA 1.596 53.668 52.037 0.059 0.000 0.665 62 A CB -0.683 18.328 19.000 0.019 0.000 0.795 62 A HN 0.368 nan 8.150 nan 0.000 0.460 63 A N -1.864 121.049 122.820 0.156 0.000 2.308 63 A HA 0.536 4.856 4.320 0.000 0.000 0.217 63 A C 0.430 178.277 177.584 0.439 0.000 1.216 63 A CA -0.001 52.178 52.037 0.238 0.000 0.864 63 A CB -0.156 18.892 19.000 0.079 0.000 0.902 63 A HN 0.502 nan 8.150 nan 0.000 0.499 64 L N -0.018 121.403 121.223 0.330 0.000 2.342 64 L HA 0.768 5.108 4.340 0.000 0.000 0.271 64 L C -0.635 176.302 176.870 0.113 0.000 1.008 64 L CA -0.432 54.586 54.840 0.296 0.000 0.818 64 L CB 1.423 43.588 42.059 0.177 0.000 1.296 64 L HN 0.130 nan 8.230 nan 0.000 0.427 65 R N 2.413 122.950 120.500 0.062 0.000 2.781 65 R HA 0.776 5.116 4.340 0.000 0.000 0.269 65 R C -1.748 174.509 176.300 -0.071 0.000 1.025 65 R CA -0.815 55.185 56.100 -0.167 0.000 0.914 65 R CB 1.966 31.944 30.300 -0.537 0.000 1.236 65 R HN 0.413 nan 8.270 nan 0.000 0.465 66 V N 1.477 121.324 119.914 -0.113 0.000 2.638 66 V HA 0.367 4.487 4.120 0.000 0.000 0.306 66 V C -0.790 175.255 176.094 -0.082 0.000 1.052 66 V CA -0.773 61.482 62.300 -0.075 0.000 0.885 66 V CB 1.990 33.782 31.823 -0.053 0.000 0.999 66 V HN 0.569 nan 8.190 nan 0.000 0.424 67 Q N 3.929 123.690 119.800 -0.066 0.000 2.331 67 Q HA 0.681 5.021 4.340 0.000 0.000 0.267 67 Q C -1.289 174.706 176.000 -0.007 0.000 1.006 67 Q CA -0.279 55.485 55.803 -0.065 0.000 0.818 67 Q CB 1.694 30.360 28.738 -0.120 0.000 1.276 67 Q HN 0.696 nan 8.270 nan 0.000 0.450 68 L N 1.877 123.109 121.223 0.015 0.000 2.448 68 L HA 0.560 4.900 4.340 0.000 0.000 0.258 68 L C 0.281 177.220 176.870 0.114 0.000 1.104 68 L CA -1.428 53.454 54.840 0.069 0.000 0.800 68 L CB 0.353 42.445 42.059 0.055 0.000 1.241 68 L HN 0.663 nan 8.230 nan 0.000 0.472 69 R N 1.665 122.250 120.500 0.142 0.000 3.411 69 R HA -0.170 4.171 4.340 0.000 0.000 0.241 69 R C -0.796 175.629 176.300 0.209 0.000 0.689 69 R CA 0.960 57.164 56.100 0.173 0.000 1.022 69 R CB -0.520 29.843 30.300 0.104 0.000 0.958 69 R HN 0.549 nan 8.270 nan 0.000 0.361 70 E N 2.889 123.268 120.200 0.298 0.000 2.246 70 E HA 0.082 4.432 4.350 0.000 0.000 0.266 70 E C -0.166 176.626 176.600 0.320 0.000 0.880 70 E CA -0.819 55.726 56.400 0.242 0.000 0.762 70 E CB 1.658 31.420 29.700 0.103 0.000 1.180 70 E HN 0.564 nan 8.360 nan 0.000 0.416 71 Q N 0.986 120.924 119.800 0.230 0.000 2.079 71 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 71 Q C -0.150 175.837 176.000 -0.022 0.000 0.974 71 Q CA 1.553 57.424 55.803 0.113 0.000 0.840 71 Q CB 0.067 28.910 28.738 0.175 0.000 0.898 71 Q HN 0.480 nan 8.270 nan 0.000 0.430 72 H N -1.120 118.123 119.070 0.289 0.000 2.658 72 H HA 0.352 4.908 4.556 0.000 0.000 0.337 72 H C -0.608 174.813 175.328 0.154 0.000 1.009 72 H CA -0.557 55.670 56.048 0.298 0.000 1.231 72 H CB 1.070 31.008 29.762 0.293 0.000 1.508 72 H HN -0.004 nan 8.280 nan 0.000 0.517 73 L N 3.642 124.860 121.223 -0.008 0.000 2.543 73 L HA -0.188 4.152 4.340 0.000 0.000 0.285 73 L C 0.291 176.974 176.870 -0.313 0.000 1.236 73 L CA 0.703 55.175 54.840 -0.614 0.000 0.871 73 L CB -0.014 41.239 42.059 -1.343 0.000 1.121 73 L HN 0.918 nan 8.230 nan 0.000 0.501 74 Y N -0.164 120.104 120.300 -0.053 0.000 4.167 74 Y HA -0.389 4.161 4.550 0.000 0.000 0.343 74 Y C 0.633 176.624 175.900 0.152 0.000 1.160 74 Y CA 1.113 59.230 58.100 0.028 0.000 1.963 74 Y CB -2.226 36.214 38.460 -0.033 0.000 0.922 74 Y HN 0.542 nan 8.280 nan 0.000 0.443 80 D N 1.828 122.259 120.400 0.051 0.000 2.425 80 D HA 0.132 4.772 4.640 0.000 0.000 0.247 80 D C 0.165 176.462 176.300 -0.004 0.000 1.147 80 D CA 0.874 54.891 54.000 0.029 0.000 0.879 80 D CB 0.659 41.513 40.800 0.090 0.000 1.179 80 D HN 0.085 nan 8.370 nan 0.000 0.456 81 Q N 2.343 122.121 119.800 -0.036 0.000 3.557 81 Q HA 0.199 4.539 4.340 0.000 0.000 0.264 81 Q C -0.587 175.361 176.000 -0.086 0.000 0.850 81 Q CA -0.364 55.407 55.803 -0.054 0.000 0.833 81 Q CB 0.687 29.397 28.738 -0.047 0.000 1.505 81 Q HN 0.372 nan 8.270 nan 0.000 0.402 82 L N 1.502 122.646 121.223 -0.130 0.000 2.543 82 L HA 0.093 4.434 4.340 0.000 0.000 0.285 82 L C -0.052 176.705 176.870 -0.189 0.000 1.236 82 L CA 0.624 55.339 54.840 -0.208 0.000 0.871 82 L CB 0.006 41.828 42.059 -0.395 0.000 1.121 82 L HN 0.321 nan 8.230 nan 0.000 0.501 83 L N 4.633 125.749 121.223 -0.178 0.000 2.362 83 L HA 0.513 4.853 4.340 0.000 0.000 0.275 83 L C -2.166 174.606 176.870 -0.163 0.000 0.998 83 L CA -2.012 52.743 54.840 -0.142 0.000 0.820 83 L CB 2.082 44.084 42.059 -0.096 0.000 1.270 83 L HN 0.404 nan 8.230 nan 0.000 0.415 84 P HA 0.132 nan 4.420 nan 0.000 0.274 84 P C -0.879 176.356 177.300 -0.108 0.000 1.237 84 P CA -0.294 62.725 63.100 -0.135 0.000 0.793 84 P CB 1.783 33.416 31.700 -0.112 0.000 0.977 85 V N 2.189 122.050 119.914 -0.088 0.000 2.384 85 V HA 0.095 4.215 4.120 0.000 0.000 0.287 85 V C 1.749 177.791 176.094 -0.086 0.000 1.020 85 V CA 0.082 62.329 62.300 -0.089 0.000 0.850 85 V CB 1.021 32.811 31.823 -0.055 0.000 0.987 85 V HN 0.725 nan 8.190 nan 0.000 0.436 86 S N 4.383 120.009 115.700 -0.123 0.000 2.436 86 S HA 0.121 4.592 4.470 0.000 0.000 0.228 86 S C 0.781 175.328 174.600 -0.089 0.000 1.014 86 S CA 0.226 58.363 58.200 -0.105 0.000 0.950 86 S CB 0.224 63.346 63.200 -0.130 0.000 0.784 86 S HN 0.707 nan 8.310 nan 0.000 0.504 87 R N -0.616 119.814 120.500 -0.116 0.000 2.629 87 R HA 0.580 4.920 4.340 0.000 0.000 0.266 87 R C -2.255 174.017 176.300 -0.045 0.000 1.051 87 R CA -0.631 55.429 56.100 -0.067 0.000 0.895 87 R CB 1.214 31.482 30.300 -0.053 0.000 1.246 87 R HN 0.271 nan 8.270 nan 0.000 0.459 88 I N 5.575 126.146 120.570 0.002 0.000 2.390 88 I HA 0.355 4.525 4.170 0.000 0.000 0.283 88 I C -0.462 175.681 176.117 0.043 0.000 1.016 88 I CA -0.582 60.735 61.300 0.029 0.000 1.151 88 I CB 1.613 39.636 38.000 0.037 0.000 1.293 88 I HN 0.446 nan 8.210 nan 0.000 0.458 89 I N 7.320 127.921 120.570 0.052 0.000 2.330 89 I HA 0.293 4.463 4.170 0.000 0.000 0.286 89 I C -0.359 175.866 176.117 0.181 0.000 1.025 89 I CA -0.644 60.675 61.300 0.032 0.000 1.197 89 I CB 1.344 39.194 38.000 -0.250 0.000 1.358 89 I HN 0.175 nan 8.210 nan 0.000 0.467 90 V N 5.671 125.686 119.914 0.167 0.000 2.394 90 V HA 0.182 4.302 4.120 0.000 0.000 0.282 90 V C 0.480 176.668 176.094 0.157 0.000 1.031 90 V CA -0.714 61.666 62.300 0.134 0.000 0.881 90 V CB 1.221 33.099 31.823 0.091 0.000 0.982 90 V HN 0.586 nan 8.190 nan 0.000 0.451 91 H N 8.910 127.860 119.070 -0.200 0.000 3.167 91 H HA 0.009 4.565 4.556 0.000 0.000 0.306 91 H C -1.390 173.883 175.328 -0.090 0.000 0.965 91 H CA -0.964 54.803 56.048 -0.469 0.000 1.408 91 H CB 1.545 30.721 29.762 -0.975 0.000 1.406 91 H HN 0.415 nan 8.280 nan 0.000 0.576 92 P HA -0.125 nan 4.420 nan 0.000 0.222 92 P C 0.677 178.126 177.300 0.249 0.000 1.147 92 P CA 1.145 64.364 63.100 0.199 0.000 0.790 92 P CB 0.323 32.101 31.700 0.130 0.000 0.780 93 Q N -1.567 118.468 119.800 0.392 0.000 2.444 93 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 93 Q C 0.365 176.423 176.000 0.096 0.000 0.948 93 Q CA -0.205 55.704 55.803 0.176 0.000 0.946 93 Q CB -0.257 28.552 28.738 0.119 0.000 1.027 93 Q HN 0.237 nan 8.270 nan 0.000 0.513 94 F N -0.183 119.760 119.950 -0.012 0.000 2.410 94 F HA 0.118 4.645 4.527 0.000 0.000 0.348 94 F C 0.207 176.053 175.800 0.077 0.000 1.106 94 F CA -0.275 57.702 58.000 -0.039 0.000 1.163 94 F CB 0.612 39.555 39.000 -0.095 0.000 1.129 94 F HN -0.072 nan 8.300 nan 0.000 0.516 95 Y N 2.895 122.487 120.300 -1.180 0.000 2.844 95 Y HA 0.230 4.780 4.550 0.000 0.000 0.256 95 Y C -0.072 175.077 175.900 -1.252 0.000 1.134 95 Y CA 0.883 58.402 58.100 -0.969 0.000 1.209 95 Y CB 0.229 38.427 38.460 -0.438 0.000 1.418 95 Y HN 0.605 nan 8.280 nan 0.000 0.459 96 T N -1.953 111.894 114.554 -1.178 0.000 2.894 96 T HA 0.635 4.985 4.350 0.000 0.000 0.309 96 T C 0.765 175.273 174.700 -0.319 0.000 1.208 96 T CA -0.304 61.356 62.100 -0.735 0.000 1.016 96 T CB 1.465 70.025 68.868 -0.512 0.000 1.192 96 T HN 0.217 nan 8.240 nan 0.000 0.491 97 A N 0.922 123.652 122.820 -0.150 0.000 1.940 97 A HA -0.066 4.254 4.320 0.000 0.000 0.219 97 A C 2.120 179.360 177.584 -0.572 0.000 1.176 97 A CA 1.743 53.673 52.037 -0.178 0.000 0.631 97 A CB -1.043 17.768 19.000 -0.315 0.000 0.814 97 A HN 0.821 nan 8.150 nan 0.000 0.446 98 Q N -0.523 118.750 119.800 -0.879 0.000 2.291 98 Q HA 0.075 4.415 4.340 0.000 0.000 0.205 98 Q C 1.716 177.488 176.000 -0.379 0.000 0.970 98 Q CA 1.079 56.301 55.803 -0.968 0.000 0.876 98 Q CB -0.264 27.950 28.738 -0.872 0.000 0.935 98 Q HN 0.789 nan 8.270 nan 0.000 0.455 99 I N -1.546 118.865 120.570 -0.265 0.000 2.494 99 I HA 0.141 4.311 4.170 0.000 0.000 0.250 99 I C 1.073 177.151 176.117 -0.065 0.000 1.112 99 I CA 0.710 61.926 61.300 -0.139 0.000 1.438 99 I CB 0.242 38.163 38.000 -0.133 0.000 1.111 99 I HN 0.273 nan 8.210 nan 0.000 0.431 100 G N -0.531 108.251 108.800 -0.030 0.000 2.334 100 G HA2 0.270 4.230 3.960 0.000 0.000 0.315 100 G HA3 0.270 4.230 3.960 0.000 0.000 0.315 100 G C -0.031 174.894 174.900 0.041 0.000 1.284 100 G CA -0.347 44.768 45.100 0.024 0.000 0.985 100 G HN 0.744 nan 8.290 nan 0.000 0.504 101 A N -1.072 121.708 122.820 -0.068 0.000 2.745 101 A HA -0.067 4.253 4.320 0.000 0.000 0.296 101 A C 0.601 177.988 177.584 -0.329 0.000 1.500 101 A CA 2.054 53.834 52.037 -0.428 0.000 0.766 101 A CB -1.522 17.157 19.000 -0.536 0.000 1.030 101 A HN 2.175 nan 8.150 nan 0.000 0.489 102 D N -0.056 120.227 120.400 -0.196 0.000 2.741 102 D HA 0.536 5.176 4.640 0.000 0.000 0.233 102 D C -0.152 175.946 176.300 -0.337 0.000 1.160 102 D CA 0.329 54.178 54.000 -0.253 0.000 1.003 102 D CB -0.341 40.489 40.800 0.050 0.000 1.064 102 D HN 0.649 nan 8.370 nan 0.000 0.503 103 I N 0.477 120.758 120.570 -0.481 0.000 2.802 103 I HA 0.732 4.902 4.170 0.000 0.000 0.298 103 I C -1.627 174.317 176.117 -0.287 0.000 1.176 103 I CA -0.633 60.464 61.300 -0.337 0.000 1.025 103 I CB 1.770 39.542 38.000 -0.379 0.000 1.243 103 I HN 0.204 nan 8.210 nan 0.000 0.424 104 A N 6.436 129.239 122.820 -0.028 0.000 2.599 104 A HA 0.839 5.159 4.320 0.000 0.000 0.290 104 A C -2.216 175.520 177.584 0.255 0.000 1.101 104 A CA -0.595 51.536 52.037 0.157 0.000 0.674 104 A CB 1.679 20.678 19.000 -0.001 0.000 1.277 104 A HN 0.599 nan 8.150 nan 0.000 0.419 105 L N 0.295 121.673 121.223 0.259 0.000 2.381 105 L HA 0.612 4.952 4.340 0.000 0.000 0.268 105 L C -1.168 175.827 176.870 0.208 0.000 0.997 105 L CA -0.485 54.495 54.840 0.234 0.000 0.818 105 L CB 1.954 44.112 42.059 0.165 0.000 1.310 105 L HN 0.588 nan 8.230 nan 0.000 0.416 106 L N 2.370 123.708 121.223 0.193 0.000 2.333 106 L HA 0.488 4.828 4.340 0.000 0.000 0.280 106 L C -0.335 176.447 176.870 -0.147 0.000 1.004 106 L CA -0.395 54.468 54.840 0.038 0.000 0.820 106 L CB 2.066 44.137 42.059 0.020 0.000 1.247 106 L HN 0.623 nan 8.230 nan 0.000 0.416 107 E N 4.159 124.100 120.200 -0.432 0.000 2.109 107 E HA 0.436 4.786 4.350 0.000 0.000 0.278 107 E C -0.985 175.308 176.600 -0.512 0.000 0.954 107 E CA -0.662 55.155 56.400 -0.971 0.000 0.779 107 E CB 1.155 30.070 29.700 -1.309 0.000 1.093 107 E HN 0.481 nan 8.360 nan 0.000 0.401 108 L N 3.782 124.746 121.223 -0.432 0.000 2.436 108 L HA 0.146 4.486 4.340 0.000 0.000 0.265 108 L C 1.514 178.256 176.870 -0.214 0.000 1.168 108 L CA -0.026 54.671 54.840 -0.238 0.000 0.815 108 L CB 0.612 42.576 42.059 -0.158 0.000 1.109 108 L HN 0.717 nan 8.230 nan 0.000 0.462 109 E N 0.432 120.546 120.200 -0.144 0.000 2.338 109 E HA -0.061 4.289 4.350 0.000 0.000 0.197 109 E C -0.186 176.364 176.600 -0.084 0.000 1.007 109 E CA 0.717 57.051 56.400 -0.109 0.000 0.849 109 E CB 0.427 30.077 29.700 -0.084 0.000 0.774 109 E HN 0.446 nan 8.360 nan 0.000 0.506 110 E N -0.300 119.851 120.200 -0.081 0.000 2.390 110 E HA 0.322 4.672 4.350 0.000 0.000 0.277 110 E C -2.709 173.865 176.600 -0.043 0.000 0.939 110 E CA -2.232 54.137 56.400 -0.051 0.000 0.769 110 E CB 1.921 31.596 29.700 -0.041 0.000 1.251 110 E HN -0.136 nan 8.360 nan 0.000 0.450 111 P HA 0.102 nan 4.420 nan 0.000 0.281 111 P C -0.214 177.081 177.300 -0.009 0.000 1.252 111 P CA -0.483 62.613 63.100 -0.005 0.000 0.778 111 P CB 0.703 32.410 31.700 0.012 0.000 0.895 112 V N 0.963 120.874 119.914 -0.004 0.000 2.732 112 V HA 0.349 4.469 4.120 0.000 0.000 0.297 112 V C 0.282 176.382 176.094 0.011 0.000 1.060 112 V CA -0.555 61.748 62.300 0.005 0.000 1.038 112 V CB 0.397 32.231 31.823 0.019 0.000 1.003 112 V HN 0.249 nan 8.190 nan 0.000 0.481 113 K N 4.570 124.979 120.400 0.015 0.000 2.220 113 K HA 0.320 4.640 4.320 0.000 0.000 0.283 113 K C 0.147 176.772 176.600 0.042 0.000 1.098 113 K CA -0.179 56.121 56.287 0.020 0.000 0.928 113 K CB 0.552 33.060 32.500 0.013 0.000 1.214 113 K HN 0.930 nan 8.250 nan 0.000 0.442 114 V N 0.502 120.448 119.914 0.055 0.000 3.388 114 V HA 0.212 4.332 4.120 0.000 0.000 0.301 114 V C 0.590 176.741 176.094 0.096 0.000 1.160 114 V CA -0.200 62.160 62.300 0.100 0.000 1.277 114 V CB 0.364 32.254 31.823 0.110 0.000 1.018 114 V HN 0.899 nan 8.190 nan 0.000 0.504 115 S N -0.260 115.529 115.700 0.149 0.000 2.655 115 S HA 0.360 4.830 4.470 0.000 0.000 0.266 115 S C 0.641 175.366 174.600 0.208 0.000 1.149 115 S CA 0.085 58.361 58.200 0.127 0.000 0.818 115 S CB 0.790 64.052 63.200 0.103 0.000 1.130 115 S HN 1.546 nan 8.310 nan 0.000 0.476 116 S N -0.505 115.283 115.700 0.147 0.000 2.423 116 S HA -0.140 4.330 4.470 0.000 0.000 0.231 116 S C 1.367 176.073 174.600 0.176 0.000 1.014 116 S CA 1.600 59.891 58.200 0.151 0.000 0.965 116 S CB -0.746 62.499 63.200 0.075 0.000 0.785 116 S HN 0.748 nan 8.310 nan 0.000 0.495 117 H N -0.262 118.841 119.070 0.055 0.000 2.592 117 H HA 0.398 4.954 4.556 0.000 0.000 0.265 117 H C -0.617 174.674 175.328 -0.062 0.000 0.955 117 H CA 0.684 56.715 56.048 -0.028 0.000 1.175 117 H CB 0.618 30.358 29.762 -0.036 0.000 1.433 117 H HN 0.200 nan 8.280 nan 0.000 0.537 118 V N 4.342 124.339 119.914 0.138 0.000 2.568 118 V HA 0.211 4.331 4.120 0.000 0.000 0.276 118 V C -0.747 175.424 176.094 0.128 0.000 1.002 118 V CA -0.742 61.599 62.300 0.069 0.000 0.879 118 V CB 1.192 33.083 31.823 0.114 0.000 1.040 118 V HN 0.473 nan 8.190 nan 0.000 0.457 119 H N 1.146 120.284 119.070 0.112 0.000 2.977 119 H HA 0.641 5.197 4.556 0.000 0.000 0.350 119 H C -0.129 175.357 175.328 0.265 0.000 1.238 119 H CA -0.277 55.862 56.048 0.152 0.000 1.124 119 H CB 1.846 31.689 29.762 0.134 0.000 1.866 119 H HN 0.471 nan 8.280 nan 0.000 0.550 120 T N -0.982 113.798 114.554 0.378 0.000 2.856 120 T HA 0.321 4.671 4.350 0.000 0.000 0.306 120 T C 0.396 175.301 174.700 0.342 0.000 1.062 120 T CA -0.513 61.773 62.100 0.309 0.000 1.083 120 T CB 1.132 70.126 68.868 0.211 0.000 0.984 120 T HN 0.428 nan 8.240 nan 0.000 0.542 121 V N 1.213 121.142 119.914 0.025 0.000 2.966 121 V HA 0.602 4.722 4.120 0.000 0.000 0.317 121 V C 0.183 176.174 176.094 -0.171 0.000 1.070 121 V CA -0.557 61.452 62.300 -0.486 0.000 1.008 121 V CB 1.994 32.958 31.823 -1.431 0.000 1.070 121 V HN 1.230 nan 8.190 nan 0.000 0.457 122 T N 5.481 119.953 114.554 -0.137 0.000 2.867 122 T HA 0.542 4.893 4.350 0.000 0.000 0.282 122 T C -0.296 174.417 174.700 0.021 0.000 1.000 122 T CA -0.275 61.830 62.100 0.008 0.000 1.042 122 T CB 1.119 70.030 68.868 0.071 0.000 0.973 122 T HN 0.523 nan 8.240 nan 0.000 0.465 123 L N 4.625 125.893 121.223 0.075 0.000 2.395 123 L HA 0.383 4.723 4.340 0.000 0.000 0.269 123 L C -1.694 175.262 176.870 0.142 0.000 1.133 123 L CA -2.001 52.902 54.840 0.105 0.000 0.812 123 L CB 0.525 42.659 42.059 0.124 0.000 1.125 123 L HN 0.392 nan 8.230 nan 0.000 0.452 124 P HA 0.277 nan 4.420 nan 0.000 0.277 124 P C -2.684 174.692 177.300 0.127 0.000 1.240 124 P CA -1.734 61.478 63.100 0.188 0.000 0.798 124 P CB 0.297 32.205 31.700 0.346 0.000 0.979 125 P HA 0.067 nan 4.420 nan 0.000 0.271 125 P C 0.896 178.221 177.300 0.042 0.000 1.218 125 P CA 0.077 63.206 63.100 0.048 0.000 0.780 125 P CB 0.213 31.915 31.700 0.004 0.000 0.901 126 A N 2.527 125.380 122.820 0.055 0.000 1.997 126 A HA -0.223 4.097 4.320 0.000 0.000 0.221 126 A C 1.945 179.532 177.584 0.005 0.000 1.172 126 A CA 2.493 54.555 52.037 0.042 0.000 0.645 126 A CB -1.539 17.485 19.000 0.039 0.000 0.813 126 A HN 0.611 nan 8.150 nan 0.000 0.454 127 S N -0.916 114.774 115.700 -0.016 0.000 2.593 127 S HA 0.134 4.604 4.470 0.000 0.000 0.217 127 S C 0.521 175.077 174.600 -0.073 0.000 0.966 127 S CA 0.360 58.537 58.200 -0.038 0.000 0.914 127 S CB -0.162 63.016 63.200 -0.037 0.000 0.776 127 S HN 0.485 nan 8.310 nan 0.000 0.523 128 E N 2.094 122.233 120.200 -0.102 0.000 2.384 128 E HA 0.288 4.638 4.350 0.000 0.000 0.266 128 E C -0.998 175.435 176.600 -0.279 0.000 1.012 128 E CA 0.518 56.776 56.400 -0.236 0.000 0.901 128 E CB 0.553 30.060 29.700 -0.322 0.000 0.967 128 E HN 0.177 nan 8.360 nan 0.000 0.435 129 T N 5.713 120.065 114.554 -0.337 0.000 2.930 129 T HA 0.295 4.645 4.350 0.000 0.000 0.313 129 T C -0.934 173.608 174.700 -0.264 0.000 1.019 129 T CA -0.481 61.493 62.100 -0.211 0.000 1.004 129 T CB -0.166 68.653 68.868 -0.082 0.000 0.987 129 T HN 0.271 nan 8.240 nan 0.000 0.456 130 F N 5.815 125.773 119.950 0.012 0.000 2.487 130 F HA 0.250 4.777 4.527 0.000 0.000 0.364 130 F C -1.272 174.529 175.800 0.002 0.000 1.126 130 F CA -2.189 55.815 58.000 0.005 0.000 1.135 130 F CB 0.033 39.034 39.000 0.002 0.000 1.127 130 F HN 0.279 nan 8.300 nan 0.000 0.559 131 P HA 0.007 nan 4.420 nan 0.000 0.265 131 P C -2.579 174.765 177.300 0.073 0.000 1.193 131 P CA -1.156 61.983 63.100 0.065 0.000 0.765 131 P CB 0.131 31.851 31.700 0.033 0.000 0.823 132 P HA 0.017 nan 4.420 nan 0.000 0.262 132 P C 0.915 178.233 177.300 0.029 0.000 1.199 132 P CA 0.958 64.083 63.100 0.042 0.000 0.763 132 P CB -0.006 31.717 31.700 0.037 0.000 0.790 133 G N 2.629 111.441 108.800 0.020 0.000 2.211 133 G HA2 -0.188 3.772 3.960 0.000 0.000 0.201 133 G HA3 -0.188 3.772 3.960 0.000 0.000 0.201 133 G C 0.257 175.165 174.900 0.013 0.000 0.997 133 G CA -0.528 44.578 45.100 0.010 0.000 0.652 133 G HN 0.442 nan 8.290 nan 0.000 0.500 134 M N 1.670 121.290 119.600 0.033 0.000 2.260 134 M HA 0.208 4.688 4.480 0.000 0.000 0.348 134 M C -2.249 174.065 176.300 0.023 0.000 1.342 134 M CA -1.276 54.057 55.300 0.055 0.000 1.040 134 M CB 0.141 32.812 32.600 0.119 0.000 1.810 134 M HN -0.044 nan 8.290 nan 0.000 0.453 135 P HA 0.211 nan 4.420 nan 0.000 0.277 135 P C -1.057 176.284 177.300 0.069 0.000 1.354 135 P CA -0.222 62.889 63.100 0.018 0.000 0.891 135 P CB 0.249 31.995 31.700 0.076 0.000 1.058 136 c N 3.192 121.764 118.600 -0.047 0.000 2.719 136 c HA 0.631 5.201 4.570 0.000 0.000 0.327 136 c C -0.770 173.237 174.090 -0.138 0.000 1.238 136 c CA -0.448 55.909 56.329 0.047 0.000 1.727 136 c CB 1.166 43.633 42.510 -0.071 0.000 2.256 136 c HN 0.511 nan 8.230 nan 0.000 0.489 137 W N 0.139 121.459 121.300 0.034 0.000 2.819 137 W HA 0.676 5.336 4.660 0.000 0.000 0.337 137 W C -0.547 175.796 176.519 -0.292 0.000 1.077 137 W CA -0.591 56.683 57.345 -0.118 0.000 1.226 137 W CB 1.369 30.731 29.460 -0.163 0.000 1.419 137 W HN 0.439 nan 8.180 nan 0.000 0.502 138 V N 3.731 123.594 119.914 -0.084 0.000 2.540 138 V HA 0.804 4.924 4.120 0.000 0.000 0.302 138 V C -0.408 175.543 176.094 -0.238 0.000 1.035 138 V CA -0.426 61.793 62.300 -0.135 0.000 0.873 138 V CB 1.613 33.435 31.823 -0.001 0.000 0.992 138 V HN 0.593 nan 8.190 nan 0.000 0.428 139 T N 2.802 117.148 114.554 -0.347 0.000 2.908 139 T HA 1.000 5.350 4.350 0.000 0.000 0.290 139 T C -0.074 174.417 174.700 -0.349 0.000 1.034 139 T CA -0.198 61.626 62.100 -0.460 0.000 1.010 139 T CB 1.770 70.159 68.868 -0.797 0.000 1.068 139 T HN 1.727 nan 8.240 nan 0.000 0.481 140 G N -0.305 108.222 108.800 -0.456 0.000 2.320 140 G HA2 0.341 4.301 3.960 0.000 0.000 0.297 140 G HA3 0.341 4.301 3.960 0.000 0.000 0.297 140 G C -1.302 173.309 174.900 -0.482 0.000 1.344 140 G CA -0.851 43.989 45.100 -0.433 0.000 0.851 140 G HN 0.670 nan 8.290 nan 0.000 0.567 141 W N 1.161 122.398 121.300 -0.105 0.000 2.926 141 W HA 0.410 5.070 4.660 0.000 0.000 0.419 141 W C 1.073 177.536 176.519 -0.093 0.000 0.993 141 W CA -0.166 57.081 57.345 -0.163 0.000 2.025 141 W CB 0.825 30.026 29.460 -0.431 0.000 1.152 141 W HN 0.830 nan 8.180 nan 0.000 0.659 142 G N 0.890 109.778 108.800 0.147 0.000 2.653 142 G HA2 0.049 4.009 3.960 0.000 0.000 0.265 142 G HA3 0.049 4.009 3.960 0.000 0.000 0.265 142 G C -0.210 174.768 174.900 0.130 0.000 1.237 142 G CA -0.336 44.856 45.100 0.154 0.000 0.946 142 G HN -0.160 nan 8.290 nan 0.000 0.522 143 D N -0.661 119.814 120.400 0.124 0.000 2.506 143 D HA 0.051 4.692 4.640 0.000 0.000 0.234 143 D C 1.677 178.025 176.300 0.079 0.000 1.143 143 D CA 0.086 54.150 54.000 0.107 0.000 0.871 143 D CB 1.466 42.323 40.800 0.094 0.000 1.190 143 D HN 0.205 nan 8.370 nan 0.000 0.459 144 V N -1.397 118.562 119.914 0.075 0.000 3.573 144 V HA 0.130 4.250 4.120 0.000 0.000 0.270 144 V C 0.530 176.650 176.094 0.042 0.000 1.221 144 V CA 0.550 62.883 62.300 0.054 0.000 1.163 144 V CB -0.266 31.590 31.823 0.054 0.000 0.847 144 V HN 0.444 nan 8.190 nan 0.000 0.468 145 D N -0.905 119.522 120.400 0.046 0.000 2.926 145 D HA 0.084 4.724 4.640 0.000 0.000 0.282 145 D C -1.238 175.087 176.300 0.040 0.000 1.201 145 D CA -0.633 53.388 54.000 0.036 0.000 0.735 145 D CB 0.850 41.667 40.800 0.029 0.000 1.257 145 D HN 0.079 nan 8.370 nan 0.000 0.428 146 N N 2.277 120.996 118.700 0.032 0.000 2.332 146 N HA 0.037 4.777 4.740 0.000 0.000 0.274 146 N C -0.379 175.154 175.510 0.039 0.000 1.351 146 N CA 1.202 54.273 53.050 0.034 0.000 0.875 146 N CB -0.160 38.341 38.487 0.024 0.000 1.140 146 N HN 0.395 nan 8.380 nan 0.000 0.489 150 R N 1.514 122.077 120.500 0.105 0.000 2.873 150 R HA 0.176 4.516 4.340 0.000 0.000 0.267 150 R C 0.552 176.944 176.300 0.153 0.000 1.009 150 R CA -0.546 55.642 56.100 0.147 0.000 1.152 150 R CB -0.184 30.223 30.300 0.179 0.000 1.047 150 R HN 0.642 nan 8.270 nan 0.000 0.470 151 L N 2.607 123.958 121.223 0.212 0.000 2.777 151 L HA 0.217 4.557 4.340 0.000 0.000 0.195 151 L C -0.979 176.021 176.870 0.217 0.000 1.190 151 L CA -0.735 54.235 54.840 0.218 0.000 0.933 151 L CB -0.713 41.522 42.059 0.293 0.000 1.758 151 L HN 0.557 nan 8.230 nan 0.000 0.515 152 P HA -0.244 nan 4.420 nan 0.000 0.250 152 P C -0.540 176.829 177.300 0.115 0.000 1.217 152 P CA 0.646 63.646 63.100 -0.167 0.000 0.762 152 P CB -0.919 30.755 31.700 -0.045 0.000 0.953 153 F N -3.340 116.740 119.950 0.217 0.000 2.890 153 F HA -0.125 4.402 4.527 0.000 0.000 0.333 153 F C -1.627 174.334 175.800 0.268 0.000 1.012 153 F CA -0.720 57.412 58.000 0.219 0.000 1.090 153 F CB -2.823 36.265 39.000 0.148 0.000 1.281 153 F HN 0.194 nan 8.300 nan 0.000 0.786 154 P HA 0.241 nan 4.420 nan 0.000 0.272 154 P C -0.049 177.321 177.300 0.116 0.000 1.223 154 P CA -0.423 62.709 63.100 0.054 0.000 0.784 154 P CB 1.556 33.240 31.700 -0.027 0.000 0.923 155 L N 2.753 123.948 121.223 -0.047 0.000 2.369 155 L HA 0.206 4.546 4.340 0.000 0.000 0.279 155 L C 0.394 177.082 176.870 -0.303 0.000 1.108 155 L CA 0.397 54.945 54.840 -0.486 0.000 0.852 155 L CB -0.356 41.413 42.059 -0.483 0.000 1.169 155 L HN 0.222 nan 8.230 nan 0.000 0.452 156 K N 4.405 124.624 120.400 -0.302 0.000 2.109 156 K HA 0.488 4.808 4.320 0.000 0.000 0.243 156 K C -0.827 175.683 176.600 -0.151 0.000 1.006 156 K CA -0.651 55.553 56.287 -0.140 0.000 0.917 156 K CB 1.487 33.945 32.500 -0.070 0.000 1.081 156 K HN 0.804 nan 8.250 nan 0.000 0.468 157 Q N -1.277 118.514 119.800 -0.015 0.000 2.482 157 Q HA 0.678 5.018 4.340 0.000 0.000 0.286 157 Q C -1.664 174.439 176.000 0.172 0.000 1.007 157 Q CA -1.045 54.790 55.803 0.053 0.000 0.801 157 Q CB 2.128 31.013 28.738 0.244 0.000 1.455 157 Q HN 0.290 nan 8.270 nan 0.000 0.398 158 V N 0.535 120.554 119.914 0.175 0.000 3.000 158 V HA 0.477 4.597 4.120 0.000 0.000 0.300 158 V C -1.775 174.138 176.094 -0.302 0.000 1.251 158 V CA -0.696 61.612 62.300 0.013 0.000 0.972 158 V CB 2.300 34.102 31.823 -0.035 0.000 1.065 158 V HN 0.852 nan 8.190 nan 0.000 0.431 159 K N 5.216 125.205 120.400 -0.685 0.000 2.284 159 K HA 0.642 4.962 4.320 0.000 0.000 0.287 159 K C -0.787 175.520 176.600 -0.489 0.000 1.081 159 K CA -0.329 55.333 56.287 -1.042 0.000 0.910 159 K CB 1.121 32.936 32.500 -1.142 0.000 1.088 159 K HN 0.878 nan 8.250 nan 0.000 0.478 160 V N 2.489 122.170 119.914 -0.388 0.000 2.448 160 V HA 0.607 4.727 4.120 0.000 0.000 0.295 160 V C -2.524 173.455 176.094 -0.192 0.000 1.025 160 V CA -2.529 59.639 62.300 -0.219 0.000 0.859 160 V CB 1.168 32.905 31.823 -0.143 0.000 0.988 160 V HN 0.731 nan 8.190 nan 0.000 0.431 161 P HA 0.418 nan 4.420 nan 0.000 0.287 161 P C 0.041 177.296 177.300 -0.075 0.000 1.281 161 P CA -0.249 62.795 63.100 -0.094 0.000 0.781 161 P CB 1.372 33.032 31.700 -0.067 0.000 0.903 162 I N 3.843 124.372 120.570 -0.069 0.000 2.892 162 I HA 0.090 4.260 4.170 0.000 0.000 0.287 162 I C 1.047 177.155 176.117 -0.016 0.000 1.205 162 I CA 0.534 61.800 61.300 -0.056 0.000 1.409 162 I CB 0.184 38.166 38.000 -0.031 0.000 1.367 162 I HN 0.223 nan 8.210 nan 0.000 0.597 163 M N 4.420 124.018 119.600 -0.002 0.000 2.518 163 M HA 0.280 4.760 4.480 0.000 0.000 0.300 163 M C -0.400 175.922 176.300 0.037 0.000 1.175 163 M CA -0.707 54.604 55.300 0.020 0.000 0.890 163 M CB 2.167 34.780 32.600 0.021 0.000 1.710 163 M HN 0.479 nan 8.290 nan 0.000 0.453 164 E N 1.452 121.682 120.200 0.050 0.000 2.529 164 E HA -0.093 4.257 4.350 0.000 0.000 0.259 164 E C 0.443 177.091 176.600 0.080 0.000 0.966 164 E CA 0.328 56.769 56.400 0.068 0.000 0.937 164 E CB 0.615 30.361 29.700 0.077 0.000 0.923 164 E HN 0.664 nan 8.360 nan 0.000 0.468 165 N N 2.712 121.460 118.700 0.079 0.000 2.060 165 N HA -0.289 4.451 4.740 0.000 0.000 0.195 165 N C 1.687 177.246 175.510 0.083 0.000 1.028 165 N CA 1.763 54.854 53.050 0.067 0.000 0.861 165 N CB -0.094 38.435 38.487 0.070 0.000 1.029 165 N HN 0.586 nan 8.380 nan 0.000 0.428 166 H N 0.148 119.234 119.070 0.027 0.000 2.357 166 H HA -0.058 4.498 4.556 0.000 0.000 0.301 166 H C 2.084 177.433 175.328 0.035 0.000 1.082 166 H CA 1.073 57.138 56.048 0.030 0.000 1.342 166 H CB -0.373 29.405 29.762 0.027 0.000 1.389 166 H HN 0.251 nan 8.280 nan 0.000 0.511 167 I N 0.708 121.413 120.570 0.224 0.000 2.423 167 I HA -0.254 3.916 4.170 0.000 0.000 0.254 167 I C 2.337 178.493 176.117 0.065 0.000 1.151 167 I CA 0.769 62.161 61.300 0.153 0.000 1.421 167 I CB -1.038 37.036 38.000 0.124 0.000 1.079 167 I HN 0.362 nan 8.210 nan 0.000 0.431 168 c N 0.346 118.979 118.600 0.055 0.000 2.486 168 c HA -0.109 4.461 4.570 0.000 0.000 0.279 168 c C 2.471 176.620 174.090 0.099 0.000 1.302 168 c CA 0.994 57.371 56.329 0.080 0.000 1.720 168 c CB -0.724 41.816 42.510 0.050 0.000 2.030 168 c HN 0.550 nan 8.230 nan 0.000 0.490 169 D N 0.915 121.309 120.400 -0.010 0.000 2.104 169 D HA -0.121 4.519 4.640 0.000 0.000 0.194 169 D C 2.142 178.435 176.300 -0.011 0.000 0.994 169 D CA 1.897 55.874 54.000 -0.037 0.000 0.830 169 D CB -0.131 40.595 40.800 -0.125 0.000 0.959 169 D HN 0.415 nan 8.370 nan 0.000 0.452 170 A N 0.539 123.298 122.820 -0.102 0.000 1.865 170 A HA -0.217 4.103 4.320 0.000 0.000 0.217 170 A C 2.160 179.754 177.584 0.017 0.000 1.191 170 A CA 1.745 53.741 52.037 -0.068 0.000 0.623 170 A CB -0.564 18.389 19.000 -0.079 0.000 0.826 170 A HN 0.207 nan 8.150 nan 0.000 0.444 171 K N -1.681 118.745 120.400 0.043 0.000 2.074 171 K HA -0.201 4.119 4.320 0.000 0.000 0.209 171 K C 1.865 178.463 176.600 -0.003 0.000 1.048 171 K CA 1.989 58.289 56.287 0.020 0.000 0.926 171 K CB -0.380 32.132 32.500 0.019 0.000 0.713 171 K HN 0.649 nan 8.250 nan 0.000 0.444 172 Y N 1.026 121.309 120.300 -0.029 0.000 2.113 172 Y HA -0.150 4.400 4.550 0.000 0.000 0.269 172 Y C 0.918 176.820 175.900 0.003 0.000 1.098 172 Y CA 0.758 58.853 58.100 -0.008 0.000 1.083 172 Y CB -0.171 38.292 38.460 0.005 0.000 0.997 172 Y HN -0.306 nan 8.280 nan 0.000 0.476 173 V N 2.544 122.466 119.914 0.013 0.000 3.910 173 V HA -0.294 3.827 4.120 0.000 0.000 0.510 173 V C -0.239 175.862 176.094 0.011 0.000 0.682 173 V CA -0.162 62.145 62.300 0.012 0.000 2.016 173 V CB -0.628 31.202 31.823 0.012 0.000 2.410 173 V HN 0.315 nan 8.190 nan 0.000 0.511 174 R N 5.290 125.795 120.500 0.010 0.000 2.484 174 R HA 0.243 4.583 4.340 0.000 0.000 0.293 174 R C 0.980 177.290 176.300 0.016 0.000 1.023 174 R CA 0.224 56.329 56.100 0.009 0.000 1.037 174 R CB 0.266 30.572 30.300 0.011 0.000 0.951 174 R HN 0.746 nan 8.270 nan 0.000 0.418 175 I N 1.427 122.011 120.570 0.022 0.000 3.136 175 I HA 0.004 4.174 4.170 0.000 0.000 0.262 175 I C 0.360 176.514 176.117 0.061 0.000 1.132 175 I CA 0.395 61.727 61.300 0.053 0.000 1.450 175 I CB 0.343 38.390 38.000 0.079 0.000 1.315 175 I HN 0.113 nan 8.210 nan 0.000 0.460 176 V N 3.949 123.843 119.914 -0.033 0.000 2.368 176 V HA 0.274 4.395 4.120 0.000 0.000 0.266 176 V C 0.243 176.330 176.094 -0.011 0.000 1.045 176 V CA -0.434 61.824 62.300 -0.070 0.000 0.899 176 V CB 0.486 32.210 31.823 -0.166 0.000 1.006 176 V HN 0.234 nan 8.190 nan 0.000 0.470 177 R N 2.497 123.011 120.500 0.022 0.000 2.549 177 R HA 0.336 4.676 4.340 0.000 0.000 0.259 177 R C 0.511 176.804 176.300 -0.011 0.000 1.095 177 R CA -0.890 55.215 56.100 0.008 0.000 1.148 177 R CB 0.759 31.062 30.300 0.005 0.000 1.181 177 R HN 0.555 nan 8.270 nan 0.000 0.571 178 D N 1.168 121.559 120.400 -0.015 0.000 2.219 178 D HA -0.129 4.511 4.640 0.000 0.000 0.205 178 D C 0.782 177.013 176.300 -0.114 0.000 0.970 178 D CA 1.311 55.311 54.000 0.001 0.000 0.851 178 D CB -0.051 40.799 40.800 0.084 0.000 0.943 178 D HN 0.531 nan 8.370 nan 0.000 0.488 179 D N -0.481 119.696 120.400 -0.371 0.000 2.319 179 D HA -0.027 4.613 4.640 0.000 0.000 0.230 179 D C 0.703 176.899 176.300 -0.173 0.000 1.094 179 D CA 0.070 53.637 54.000 -0.720 0.000 0.856 179 D CB -0.109 40.050 40.800 -1.069 0.000 0.915 179 D HN 0.173 nan 8.370 nan 0.000 0.517 180 M N -0.048 119.517 119.600 -0.058 0.000 2.777 180 M HA 0.585 5.065 4.480 0.000 0.000 0.307 180 M C -0.979 175.339 176.300 0.029 0.000 1.228 180 M CA -1.350 53.962 55.300 0.020 0.000 0.871 180 M CB 2.579 35.192 32.600 0.021 0.000 1.721 180 M HN -0.043 nan 8.290 nan 0.000 0.487 181 L N -0.107 121.142 121.223 0.043 0.000 2.540 181 L HA 0.950 5.290 4.340 0.000 0.000 0.256 181 L C -1.260 175.640 176.870 0.050 0.000 1.001 181 L CA -0.749 54.112 54.840 0.036 0.000 0.843 181 L CB 1.643 43.723 42.059 0.035 0.000 1.436 181 L HN 0.992 nan 8.230 nan 0.000 0.410 182 c N 0.579 119.194 118.600 0.024 0.000 2.889 182 c HA 1.098 5.668 4.570 0.000 0.000 0.307 182 c C -0.097 174.001 174.090 0.015 0.000 1.251 182 c CA 0.186 56.552 56.329 0.062 0.000 1.593 182 c CB 0.862 43.379 42.510 0.011 0.000 2.104 182 c HN 1.900 nan 8.230 nan 0.000 0.476 183 A N 1.062 123.925 122.820 0.071 0.000 2.608 183 A HA 1.030 5.350 4.320 0.000 0.000 0.292 183 A C -0.107 177.508 177.584 0.052 0.000 1.066 183 A CA 0.489 52.520 52.037 -0.009 0.000 0.676 183 A CB 0.667 19.557 19.000 -0.183 0.000 1.277 183 A HN 3.280 nan 8.150 nan 0.000 0.413 184 G N 0.429 109.225 108.800 -0.007 0.000 2.612 184 G HA2 0.419 4.380 3.960 0.000 0.000 0.686 184 G HA3 0.419 4.380 3.960 0.000 0.000 0.686 184 G C -0.847 174.047 174.900 -0.011 0.000 1.274 184 G CA 0.311 45.408 45.100 -0.006 0.000 0.849 184 G HN 2.437 nan 8.290 nan 0.000 0.595 185 N N -3.001 115.686 118.700 -0.022 0.000 3.479 185 N HA 0.677 5.417 4.740 0.000 0.000 0.336 185 N C 1.187 176.682 175.510 -0.026 0.000 1.623 185 N CA 0.491 53.526 53.050 -0.025 0.000 0.759 185 N CB 0.058 38.528 38.487 -0.028 0.000 2.016 185 N HN 1.083 nan 8.380 nan 0.000 0.637 186 T N -3.173 111.364 114.554 -0.028 0.000 3.163 186 T HA 0.192 4.542 4.350 0.000 0.000 0.260 186 T C 0.896 175.584 174.700 -0.020 0.000 1.156 186 T CA 0.708 62.792 62.100 -0.026 0.000 1.072 186 T CB -0.291 68.561 68.868 -0.026 0.000 0.937 186 T HN 0.468 nan 8.240 nan 0.000 0.528 187 R N -0.294 120.194 120.500 -0.021 0.000 2.507 187 R HA 0.312 4.652 4.340 0.000 0.000 0.230 187 R C 0.088 176.375 176.300 -0.022 0.000 0.897 187 R CA -0.188 55.901 56.100 -0.018 0.000 1.006 187 R CB 0.898 31.186 30.300 -0.019 0.000 1.341 187 R HN 0.222 nan 8.270 nan 0.000 0.604 188 R N 0.888 121.370 120.500 -0.030 0.000 2.476 188 R HA 0.385 4.725 4.340 0.000 0.000 0.305 188 R C -1.482 174.804 176.300 -0.023 0.000 0.965 188 R CA -0.642 55.435 56.100 -0.038 0.000 0.867 188 R CB 1.838 32.096 30.300 -0.071 0.000 1.176 188 R HN -0.137 nan 8.270 nan 0.000 0.447 189 D N 0.470 120.865 120.400 -0.010 0.000 2.755 189 D HA 0.140 4.780 4.640 0.000 0.000 0.277 189 D C -1.098 175.211 176.300 0.016 0.000 1.261 189 D CA -0.293 53.714 54.000 0.012 0.000 0.759 189 D CB 1.958 42.760 40.800 0.003 0.000 1.279 189 D HN 0.425 nan 8.370 nan 0.000 0.420 190 S N -0.403 115.311 115.700 0.023 0.000 2.654 190 S HA 0.807 5.277 4.470 0.000 0.000 0.283 190 S C -0.108 174.491 174.600 -0.003 0.000 1.180 190 S CA -0.581 57.625 58.200 0.010 0.000 1.021 190 S CB 1.732 64.939 63.200 0.012 0.000 1.018 190 S HN 0.624 nan 8.310 nan 0.000 0.532 191 c N 0.349 118.961 118.600 0.020 0.000 3.318 191 c HA 0.563 5.133 4.570 0.000 0.000 0.329 191 c C -1.045 173.087 174.090 0.071 0.000 1.449 191 c CA -0.540 55.812 56.329 0.038 0.000 1.397 191 c CB 1.356 43.893 42.510 0.046 0.000 1.810 191 c HN 0.998 nan 8.230 nan 0.000 0.449 192 Q N 0.899 120.751 119.800 0.086 0.000 2.436 192 Q HA 0.377 4.717 4.340 0.000 0.000 0.326 192 Q C 0.935 177.028 176.000 0.155 0.000 1.079 192 Q CA 2.017 57.891 55.803 0.119 0.000 1.049 192 Q CB -0.190 28.615 28.738 0.112 0.000 1.047 192 Q HN 1.391 nan 8.270 nan 0.000 0.386 193 G N 2.655 111.569 108.800 0.190 0.000 2.253 193 G HA2 -0.196 3.764 3.960 0.000 0.000 0.209 193 G HA3 -0.196 3.764 3.960 0.000 0.000 0.209 193 G C 0.477 175.564 174.900 0.312 0.000 0.997 193 G CA 0.053 45.321 45.100 0.280 0.000 0.640 193 G HN 0.596 nan 8.290 nan 0.000 0.496 194 D N 1.091 121.600 120.400 0.181 0.000 2.354 194 D HA 0.206 4.846 4.640 0.000 0.000 0.209 194 D C 1.304 177.659 176.300 0.092 0.000 1.015 194 D CA 0.609 54.686 54.000 0.128 0.000 0.867 194 D CB 0.212 41.047 40.800 0.059 0.000 0.933 194 D HN 0.332 nan 8.370 nan 0.000 0.520 195 S N -0.393 115.366 115.700 0.098 0.000 2.561 195 S HA 0.244 4.714 4.470 0.000 0.000 0.294 195 S C 1.589 176.179 174.600 -0.017 0.000 1.294 195 S CA 0.913 59.159 58.200 0.077 0.000 1.055 195 S CB 0.821 64.126 63.200 0.174 0.000 0.819 195 S HN 0.487 nan 8.310 nan 0.000 0.503 196 G N 2.135 110.915 108.800 -0.032 0.000 2.267 196 G HA2 -0.215 3.745 3.960 0.000 0.000 0.257 196 G HA3 -0.215 3.745 3.960 0.000 0.000 0.257 196 G C 0.473 175.376 174.900 0.004 0.000 0.998 196 G CA 0.095 45.160 45.100 -0.058 0.000 0.620 196 G HN 1.149 nan 8.290 nan 0.000 0.529 197 G N 0.885 109.705 108.800 0.033 0.000 2.651 197 G HA2 0.571 4.531 3.960 0.000 0.000 0.260 197 G HA3 0.571 4.531 3.960 0.000 0.000 0.260 197 G C -1.868 173.068 174.900 0.061 0.000 1.216 197 G CA -0.083 45.046 45.100 0.048 0.000 0.913 197 G HN 0.420 nan 8.290 nan 0.000 0.535 198 P HA 0.361 nan 4.420 nan 0.000 0.287 198 P C -1.199 176.091 177.300 -0.018 0.000 1.270 198 P CA -0.671 62.442 63.100 0.023 0.000 0.844 198 P CB 2.133 33.852 31.700 0.032 0.000 1.068 199 L N 3.942 125.125 121.223 -0.066 0.000 2.388 199 L HA 0.377 4.717 4.340 0.000 0.000 0.267 199 L C -0.707 176.071 176.870 -0.152 0.000 0.995 199 L CA -0.864 53.871 54.840 -0.176 0.000 0.864 199 L CB 0.864 42.666 42.059 -0.429 0.000 1.216 199 L HN 0.202 nan 8.230 nan 0.000 0.430 200 V N 1.504 121.406 119.914 -0.021 0.000 2.732 200 V HA 0.837 4.957 4.120 0.000 0.000 0.310 200 V C -0.331 175.993 176.094 0.384 0.000 1.053 200 V CA -0.559 61.840 62.300 0.164 0.000 0.957 200 V CB 1.395 33.411 31.823 0.322 0.000 1.018 200 V HN 0.821 nan 8.190 nan 0.000 0.452 201 c N 3.219 122.051 118.600 0.387 0.000 2.609 201 c HA 0.585 5.156 4.570 0.000 0.000 0.313 201 c C -0.155 174.058 174.090 0.205 0.000 1.175 201 c CA -0.948 55.591 56.329 0.351 0.000 1.434 201 c CB 1.321 43.926 42.510 0.157 0.000 2.005 201 c HN 1.067 nan 8.230 nan 0.000 0.471 202 K N 1.988 122.256 120.400 -0.220 0.000 2.284 202 K HA 0.550 4.870 4.320 0.000 0.000 0.287 202 K C -1.105 175.372 176.600 -0.205 0.000 1.081 202 K CA -0.040 55.867 56.287 -0.633 0.000 0.910 202 K CB 0.444 32.291 32.500 -1.089 0.000 1.088 202 K HN 0.619 nan 8.250 nan 0.000 0.478 203 V N 5.141 124.990 119.914 -0.107 0.000 2.378 203 V HA 0.111 4.232 4.120 0.000 0.000 0.288 203 V C -0.071 175.985 176.094 -0.063 0.000 1.016 203 V CA -0.905 61.373 62.300 -0.036 0.000 0.840 203 V CB 0.881 32.720 31.823 0.026 0.000 0.994 203 V HN 1.041 nan 8.190 nan 0.000 0.431 204 N N 4.230 122.893 118.700 -0.063 0.000 2.696 204 N HA -0.175 4.565 4.740 0.000 0.000 0.256 204 N C 0.825 176.296 175.510 -0.064 0.000 1.031 204 N CA 1.505 54.523 53.050 -0.053 0.000 0.730 204 N CB -0.890 37.574 38.487 -0.040 0.000 0.894 204 N HN 1.727 nan 8.380 nan 0.000 0.544 205 G N 0.078 108.819 108.800 -0.098 0.000 2.338 205 G HA2 -0.158 3.802 3.960 0.000 0.000 0.296 205 G HA3 -0.158 3.802 3.960 0.000 0.000 0.296 205 G C -0.064 174.777 174.900 -0.098 0.000 1.040 205 G CA 1.047 46.083 45.100 -0.106 0.000 1.004 205 G HN 1.617 nan 8.290 nan 0.000 0.509 206 T N -3.939 110.520 114.554 -0.159 0.000 3.087 206 T HA 0.429 4.779 4.350 0.000 0.000 0.351 206 T C -0.679 173.968 174.700 -0.090 0.000 1.520 206 T CA -1.040 61.023 62.100 -0.060 0.000 1.111 206 T CB 0.732 69.615 68.868 0.024 0.000 1.353 206 T HN 0.526 nan 8.240 nan 0.000 0.481 207 W N 2.265 123.654 121.300 0.147 0.000 2.335 207 W HA 0.655 5.315 4.660 0.000 0.000 0.306 207 W C -0.219 176.315 176.519 0.025 0.000 1.216 207 W CA -0.867 56.563 57.345 0.143 0.000 1.237 207 W CB 0.782 30.399 29.460 0.262 0.000 1.243 207 W HN 0.487 nan 8.180 nan 0.000 0.493 208 L N 3.107 124.513 121.223 0.306 0.000 2.341 208 L HA 0.340 4.680 4.340 0.000 0.000 0.278 208 L C 0.124 177.058 176.870 0.108 0.000 1.005 208 L CA -1.172 53.795 54.840 0.212 0.000 0.818 208 L CB 1.755 44.027 42.059 0.355 0.000 1.259 208 L HN 0.342 nan 8.230 nan 0.000 0.418 209 Q N 1.635 121.430 119.800 -0.008 0.000 2.344 209 Q HA 0.272 4.612 4.340 0.000 0.000 0.253 209 Q C 0.470 176.415 176.000 -0.091 0.000 1.050 209 Q CA -0.069 55.680 55.803 -0.090 0.000 0.912 209 Q CB 1.447 30.114 28.738 -0.118 0.000 1.258 209 Q HN 0.859 nan 8.270 nan 0.000 0.443 210 A N 3.344 125.965 122.820 -0.331 0.000 2.095 210 A HA 0.347 4.667 4.320 0.000 0.000 0.212 210 A C 0.694 178.144 177.584 -0.223 0.000 1.162 210 A CA 0.885 52.609 52.037 -0.522 0.000 0.753 210 A CB 0.448 18.534 19.000 -1.525 0.000 0.840 210 A HN 0.719 nan 8.150 nan 0.000 0.468 211 G N -1.983 106.705 108.800 -0.187 0.000 2.695 211 G HA2 0.510 4.470 3.960 0.000 0.000 0.290 211 G HA3 0.510 4.470 3.960 0.000 0.000 0.290 211 G C -1.743 173.199 174.900 0.070 0.000 1.410 211 G CA -0.342 44.732 45.100 -0.045 0.000 0.844 211 G HN 0.281 nan 8.290 nan 0.000 0.478 212 V N 0.685 120.712 119.914 0.188 0.000 2.483 212 V HA 0.309 4.429 4.120 0.000 0.000 0.297 212 V C 0.292 176.523 176.094 0.228 0.000 1.027 212 V CA -0.709 61.692 62.300 0.168 0.000 0.855 212 V CB 1.590 33.466 31.823 0.089 0.000 0.995 212 V HN 0.648 nan 8.190 nan 0.000 0.424 213 V N 4.380 124.412 119.914 0.196 0.000 2.555 213 V HA -0.005 4.115 4.120 0.000 0.000 0.299 213 V C 1.154 177.225 176.094 -0.037 0.000 1.012 213 V CA 1.497 63.755 62.300 -0.070 0.000 1.180 213 V CB 0.577 32.387 31.823 -0.021 0.000 0.887 213 V HN 1.085 nan 8.190 nan 0.000 0.476 214 S N 5.360 120.970 115.700 -0.149 0.000 3.226 214 S HA 0.391 4.861 4.470 0.000 0.000 0.195 214 S C 0.051 174.730 174.600 0.132 0.000 0.793 214 S CA 0.166 58.432 58.200 0.109 0.000 0.816 214 S CB 0.519 63.813 63.200 0.156 0.000 0.847 214 S HN 0.886 nan 8.310 nan 0.000 0.630 215 W N -0.049 121.128 121.300 -0.205 0.000 2.962 215 W HA 0.635 5.295 4.660 0.000 0.000 0.405 215 W C -0.474 175.966 176.519 -0.131 0.000 1.121 215 W CA -0.387 56.848 57.345 -0.183 0.000 1.164 215 W CB 0.306 29.649 29.460 -0.195 0.000 1.489 215 W HN 0.773 nan 8.180 nan 0.000 0.599 216 G N 0.259 109.189 108.800 0.217 0.000 2.340 216 G HA2 0.266 4.226 3.960 0.000 0.000 0.300 216 G HA3 0.266 4.226 3.960 0.000 0.000 0.300 216 G C -1.892 173.180 174.900 0.288 0.000 1.488 216 G CA -0.676 44.467 45.100 0.071 0.000 0.878 216 G HN 0.845 nan 8.290 nan 0.000 0.618 220 c N 1.176 119.784 118.600 0.013 0.000 2.975 220 c HA 0.776 5.346 4.570 0.000 0.000 0.234 220 c C -0.343 173.745 174.090 -0.005 0.000 1.666 220 c CA -0.593 55.739 56.329 0.005 0.000 1.534 220 c CB -1.295 41.224 42.510 0.015 0.000 2.642 220 c HN 0.568 nan 8.230 nan 0.000 0.516 221 Q N -0.078 119.697 119.800 -0.041 0.000 2.852 221 Q HA 0.146 4.486 4.340 0.000 0.000 0.250 221 Q C -3.182 172.770 176.000 -0.081 0.000 0.988 221 Q CA -0.854 54.916 55.803 -0.056 0.000 0.905 221 Q CB 0.665 29.366 28.738 -0.061 0.000 1.896 221 Q HN 0.002 nan 8.270 nan 0.000 0.464 222 P HA 0.059 nan 4.420 nan 0.000 0.262 222 P C -0.376 176.850 177.300 -0.123 0.000 1.199 222 P CA 0.810 63.862 63.100 -0.079 0.000 0.763 222 P CB -0.028 31.637 31.700 -0.059 0.000 0.790 223 N N 1.659 120.282 118.700 -0.127 0.000 2.747 223 N HA -0.186 4.554 4.740 0.000 0.000 0.249 223 N C -0.558 174.733 175.510 -0.366 0.000 1.107 223 N CA 0.144 53.088 53.050 -0.177 0.000 0.707 223 N CB -0.517 37.883 38.487 -0.146 0.000 1.054 223 N HN 0.368 nan 8.380 nan 0.000 0.555 224 R N -0.480 119.814 120.500 -0.345 0.000 2.687 224 R HA 0.268 4.608 4.340 0.000 0.000 0.264 224 R C -2.690 173.503 176.300 -0.177 0.000 1.715 224 R CA -1.104 54.661 56.100 -0.558 0.000 1.633 224 R CB 0.797 30.847 30.300 -0.416 0.000 1.353 224 R HN 0.164 nan 8.270 nan 0.000 0.653 225 P HA 0.129 nan 4.420 nan 0.000 0.276 225 P C 0.419 177.758 177.300 0.064 0.000 1.252 225 P CA -0.211 62.921 63.100 0.053 0.000 0.802 225 P CB 0.961 32.702 31.700 0.067 0.000 1.035 226 G N 1.746 110.561 108.800 0.025 0.000 2.398 226 G HA2 0.332 4.292 3.960 0.000 0.000 0.246 226 G HA3 0.332 4.292 3.960 0.000 0.000 0.246 226 G C -0.119 174.694 174.900 -0.144 0.000 1.289 226 G CA -0.316 44.728 45.100 -0.093 0.000 0.869 226 G HN 0.349 nan 8.290 nan 0.000 0.543 227 I N 1.948 122.209 120.570 -0.514 0.000 2.377 227 I HA 0.401 4.571 4.170 0.000 0.000 0.293 227 I C -0.747 175.088 176.117 -0.469 0.000 0.987 227 I CA -0.975 59.999 61.300 -0.542 0.000 1.185 227 I CB 1.199 38.439 38.000 -1.266 0.000 1.341 227 I HN 0.357 nan 8.210 nan 0.000 0.455 228 Y N 2.328 122.511 120.300 -0.194 0.000 2.536 228 Y HA 0.379 4.929 4.550 0.000 0.000 0.347 228 Y C 0.666 176.552 175.900 -0.023 0.000 1.000 228 Y CA -1.064 56.988 58.100 -0.081 0.000 1.051 228 Y CB 1.420 39.837 38.460 -0.071 0.000 1.259 228 Y HN 0.383 nan 8.280 nan 0.000 0.468 229 T N 2.923 117.586 114.554 0.182 0.000 2.834 229 T HA 0.161 4.511 4.350 0.000 0.000 0.298 229 T C 0.179 174.986 174.700 0.179 0.000 0.966 229 T CA -0.483 61.709 62.100 0.153 0.000 1.141 229 T CB 0.043 68.966 68.868 0.092 0.000 0.905 229 T HN 0.401 nan 8.240 nan 0.000 0.535 230 R N 3.531 124.141 120.500 0.183 0.000 2.370 230 R HA 0.171 4.511 4.340 0.000 0.000 0.309 230 R C 0.939 177.408 176.300 0.281 0.000 1.059 230 R CA -0.283 55.931 56.100 0.190 0.000 0.981 230 R CB 0.226 30.629 30.300 0.172 0.000 0.972 230 R HN 0.505 nan 8.270 nan 0.000 0.437 231 V N 3.573 123.625 119.914 0.231 0.000 2.270 231 V HA -0.269 3.851 4.120 0.000 0.000 0.245 231 V C 2.474 178.734 176.094 0.277 0.000 1.043 231 V CA 2.328 64.784 62.300 0.259 0.000 1.014 231 V CB -0.805 31.122 31.823 0.173 0.000 0.645 231 V HN 1.026 nan 8.190 nan 0.000 0.447 232 T N -1.346 113.355 114.554 0.245 0.000 2.714 232 T HA -0.402 3.948 4.350 0.000 0.000 0.268 232 T C 1.842 176.630 174.700 0.147 0.000 1.036 232 T CA 2.422 64.636 62.100 0.190 0.000 1.148 232 T CB -0.862 68.109 68.868 0.171 0.000 0.856 232 T HN 0.486 nan 8.240 nan 0.000 0.462 233 Y N 1.511 121.816 120.300 0.009 0.000 2.333 233 Y HA -0.021 4.529 4.550 0.000 0.000 0.290 233 Y C 0.996 176.682 175.900 -0.357 0.000 1.144 233 Y CA 0.573 58.549 58.100 -0.206 0.000 1.228 233 Y CB -0.207 38.050 38.460 -0.338 0.000 0.985 233 Y HN 0.374 nan 8.280 nan 0.000 0.542 234 Y N -1.827 118.673 120.300 0.333 0.000 2.696 234 Y HA 0.149 4.699 4.550 0.000 0.000 0.260 234 Y C 1.272 177.328 175.900 0.261 0.000 1.165 234 Y CA -0.648 57.655 58.100 0.338 0.000 1.189 234 Y CB 0.050 38.725 38.460 0.359 0.000 1.180 234 Y HN -0.000 nan 8.280 nan 0.000 0.538 235 L N 0.527 121.886 121.223 0.227 0.000 2.012 235 L HA -0.226 4.114 4.340 0.000 0.000 0.210 235 L C 1.650 178.572 176.870 0.087 0.000 1.073 235 L CA 1.758 56.645 54.840 0.079 0.000 0.748 235 L CB -0.742 41.391 42.059 0.123 0.000 0.891 235 L HN 0.284 nan 8.230 nan 0.000 0.431 236 D N -2.072 118.440 120.400 0.187 0.000 2.144 236 D HA -0.265 4.375 4.640 0.000 0.000 0.199 236 D C 2.003 178.442 176.300 0.232 0.000 0.984 236 D CA 1.094 55.214 54.000 0.200 0.000 0.834 236 D CB -0.318 40.576 40.800 0.155 0.000 0.955 236 D HN 0.502 nan 8.370 nan 0.000 0.465 237 W N 1.520 122.904 121.300 0.141 0.000 2.388 237 W HA -0.033 4.627 4.660 0.000 0.000 0.294 237 W C 2.020 178.626 176.519 0.145 0.000 1.212 237 W CA 0.866 58.294 57.345 0.138 0.000 1.271 237 W CB -0.265 29.340 29.460 0.242 0.000 1.126 237 W HN -0.143 nan 8.180 nan 0.000 0.535 238 I N -0.401 120.219 120.570 0.083 0.000 2.233 238 I HA -0.316 3.854 4.170 0.000 0.000 0.243 238 I C 2.250 178.205 176.117 -0.270 0.000 1.093 238 I CA 1.224 62.401 61.300 -0.204 0.000 1.380 238 I CB -0.966 36.939 38.000 -0.158 0.000 1.067 238 I HN -0.051 nan 8.210 nan 0.000 0.413 239 H N -0.245 118.773 119.070 -0.086 0.000 2.543 239 H HA -0.150 4.406 4.556 0.000 0.000 0.286 239 H C 1.929 177.125 175.328 -0.220 0.000 1.037 239 H CA 0.991 56.954 56.048 -0.142 0.000 1.250 239 H CB -0.559 29.160 29.762 -0.071 0.000 1.373 239 H HN 0.407 nan 8.280 nan 0.000 0.580 240 H N -0.443 118.440 119.070 -0.312 0.000 2.529 240 H HA -0.085 4.471 4.556 0.000 0.000 0.277 240 H C 0.621 175.464 175.328 -0.808 0.000 0.999 240 H CA 1.019 56.736 56.048 -0.552 0.000 1.256 240 H CB 0.364 29.696 29.762 -0.717 0.000 1.402 240 H HN 0.335 nan 8.280 nan 0.000 0.566 241 Y N -1.447 118.639 120.300 -0.356 0.000 2.701 241 Y HA 0.193 4.743 4.550 0.000 0.000 0.275 241 Y C 0.851 176.241 175.900 -0.850 0.000 1.133 241 Y CA -0.104 57.644 58.100 -0.587 0.000 1.241 241 Y CB 0.827 38.766 38.460 -0.868 0.000 1.389 241 Y HN -0.188 nan 8.280 nan 0.000 0.486 242 V N 3.927 123.445 119.914 -0.661 0.000 2.348 242 V HA 0.280 4.400 4.120 0.000 0.000 0.270 242 V C -2.013 173.894 176.094 -0.313 0.000 1.037 242 V CA -2.112 59.751 62.300 -0.727 0.000 0.872 242 V CB 0.791 32.252 31.823 -0.604 0.000 1.002 242 V HN -0.019 nan 8.190 nan 0.000 0.464 243 P HA 0.079 nan 4.420 nan 0.000 0.276 243 P C -0.125 177.161 177.300 -0.023 0.000 1.264 243 P CA 0.059 63.075 63.100 -0.139 0.000 0.815 243 P CB 0.594 32.231 31.700 -0.104 0.000 1.121 244 K N 0.000 120.395 120.400 -0.008 0.000 2.780 244 K HA 0.000 4.320 4.320 0.000 0.000 0.191 244 K CA 0.000 56.288 56.287 0.001 0.000 0.838 244 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543