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 1h47_1_C DATA FIRST_RESID 0 DATA SEQUENCE EMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.651 176.600 0.085 0.000 1.382 0 E CA 0.000 56.435 56.400 0.058 0.000 0.976 0 E CB 0.000 29.736 29.700 0.060 0.000 0.812 1 M N 3.088 122.736 119.600 0.080 0.000 2.602 1 M HA 0.718 5.197 4.480 -0.001 0.000 0.312 1 M C -0.121 176.229 176.300 0.084 0.000 1.181 1 M CA -0.871 54.482 55.300 0.089 0.000 0.910 1 M CB 2.359 34.998 32.600 0.065 0.000 1.723 1 M HN 0.492 nan 8.290 nan 0.000 0.459 2 R N 1.483 122.028 120.500 0.076 0.000 2.744 2 R HA 0.662 5.002 4.340 -0.001 0.000 0.279 2 R C -1.565 174.742 176.300 0.011 0.000 0.977 2 R CA -0.968 55.154 56.100 0.038 0.000 0.906 2 R CB 2.584 32.889 30.300 0.009 0.000 1.197 2 R HN 0.601 nan 8.270 nan 0.000 0.463 3 I N 0.045 120.621 120.570 0.009 0.000 2.562 3 I HA 0.661 4.831 4.170 -0.001 0.000 0.301 3 I C -0.357 175.768 176.117 0.014 0.000 1.003 3 I CA -0.230 61.080 61.300 0.016 0.000 1.127 3 I CB 2.059 40.075 38.000 0.027 0.000 1.304 3 I HN 0.726 nan 8.210 nan 0.000 0.446 4 G N 4.957 113.774 108.800 0.028 0.000 2.660 4 G HA2 0.439 4.398 3.960 -0.001 0.000 0.294 4 G HA3 0.439 4.398 3.960 -0.001 0.000 0.294 4 G C -1.989 172.969 174.900 0.097 0.000 1.369 4 G CA -0.400 44.726 45.100 0.045 0.000 0.912 4 G HN 0.772 nan 8.290 nan 0.000 0.479 5 H N -0.320 118.758 119.070 0.013 0.000 2.771 5 H HA 0.709 5.263 4.556 -0.004 0.000 0.361 5 H C -0.767 174.592 175.328 0.052 0.000 1.108 5 H CA -0.254 55.812 56.048 0.031 0.000 1.201 5 H CB 2.050 31.827 29.762 0.025 0.000 1.681 5 H HN 0.899 nan 8.280 nan 0.000 0.534 6 G N 2.805 111.266 108.800 -0.565 0.000 2.612 6 G HA2 0.496 4.455 3.960 -0.001 0.000 0.298 6 G HA3 0.496 4.455 3.960 -0.001 0.000 0.298 6 G C -2.288 172.431 174.900 -0.302 0.000 1.336 6 G CA -0.591 44.337 45.100 -0.287 0.000 0.953 6 G HN 0.387 nan 8.290 nan 0.000 0.482 7 F N 0.863 120.709 119.950 -0.172 0.000 2.596 7 F HA 0.676 5.200 4.527 -0.005 0.000 0.311 7 F C -1.750 174.040 175.800 -0.017 0.000 1.116 7 F CA -0.828 57.135 58.000 -0.063 0.000 0.957 7 F CB 2.732 41.773 39.000 0.068 0.000 1.250 7 F HN 0.528 nan 8.300 nan 0.000 0.444 8 D N 2.945 122.869 120.400 -0.792 0.000 2.609 8 D HA 0.741 5.380 4.640 -0.001 0.000 0.239 8 D C -1.870 173.982 176.300 -0.747 0.000 1.229 8 D CA -0.152 53.501 54.000 -0.579 0.000 0.808 8 D CB 2.840 43.498 40.800 -0.236 0.000 1.448 8 D HN 0.383 nan 8.370 nan 0.000 0.433 9 V N 2.687 122.258 119.914 -0.571 0.000 2.851 9 V HA 0.448 4.567 4.120 -0.001 0.000 0.307 9 V C -1.098 174.634 176.094 -0.604 0.000 1.129 9 V CA -0.710 61.331 62.300 -0.433 0.000 0.932 9 V CB 2.229 33.883 31.823 -0.283 0.000 1.024 9 V HN 0.605 nan 8.190 nan 0.000 0.426 10 H N 1.947 120.916 119.070 -0.168 0.000 2.637 10 H HA 0.739 5.295 4.556 -0.001 0.000 0.363 10 H C 0.003 175.198 175.328 -0.220 0.000 1.131 10 H CA -0.244 55.706 56.048 -0.163 0.000 1.183 10 H CB 2.366 32.041 29.762 -0.144 0.000 1.637 10 H HN 0.835 nan 8.280 nan 0.000 0.531 11 A N 2.819 125.614 122.820 -0.042 0.000 2.354 11 A HA 0.394 4.713 4.320 -0.001 0.000 0.269 11 A C -0.458 177.110 177.584 -0.027 0.000 1.109 11 A CA -0.343 51.651 52.037 -0.072 0.000 0.800 11 A CB -0.101 18.890 19.000 -0.014 0.000 1.045 11 A HN 0.410 nan 8.150 nan 0.000 0.489 12 F N 0.963 120.976 119.950 0.105 0.000 2.496 12 F HA 0.484 5.012 4.527 0.001 0.000 0.344 12 F C 1.263 177.108 175.800 0.074 0.000 1.155 12 F CA 1.136 59.202 58.000 0.110 0.000 1.302 12 F CB 0.828 39.922 39.000 0.156 0.000 1.159 12 F HN 0.867 nan 8.300 nan 0.000 0.595 13 G N -0.057 108.911 108.800 0.281 0.000 2.361 13 G HA2 0.555 4.514 3.960 -0.001 0.000 0.299 13 G HA3 0.555 4.514 3.960 -0.001 0.000 0.299 13 G C -0.607 174.356 174.900 0.106 0.000 1.544 13 G CA 0.179 45.366 45.100 0.145 0.000 0.860 13 G HN 1.295 nan 8.290 nan 0.000 0.610 14 G N -0.162 108.675 108.800 0.061 0.000 2.697 14 G HA2 0.114 4.074 3.960 -0.001 0.000 0.240 14 G HA3 0.114 4.074 3.960 -0.001 0.000 0.240 14 G C -0.102 174.817 174.900 0.033 0.000 1.346 14 G CA 0.528 45.651 45.100 0.039 0.000 0.887 14 G HN 1.187 nan 8.290 nan 0.000 0.569 15 E N -0.209 120.004 120.200 0.021 0.000 2.227 15 E HA 0.556 4.906 4.350 -0.001 0.000 0.268 15 E C 1.057 177.677 176.600 0.033 0.000 0.990 15 E CA -0.361 56.044 56.400 0.008 0.000 0.856 15 E CB 1.011 30.708 29.700 -0.005 0.000 1.159 15 E HN 0.930 nan 8.360 nan 0.000 0.401 16 G N 1.463 110.282 108.800 0.032 0.000 2.661 16 G HA2 0.173 4.132 3.960 -0.001 0.000 0.272 16 G HA3 0.173 4.132 3.960 -0.001 0.000 0.272 16 G C -2.000 172.921 174.900 0.036 0.000 1.296 16 G CA -0.629 44.510 45.100 0.064 0.000 0.998 16 G HN 0.372 nan 8.290 nan 0.000 0.553 17 P HA 0.377 nan 4.420 nan 0.000 0.278 17 P C -0.009 177.322 177.300 0.051 0.000 1.266 17 P CA -0.479 62.650 63.100 0.049 0.000 0.807 17 P CB 1.159 32.869 31.700 0.017 0.000 1.094 18 I N -2.282 118.322 120.570 0.056 0.000 2.783 18 I HA 0.578 4.747 4.170 -0.001 0.000 0.312 18 I C -0.401 175.700 176.117 -0.027 0.000 0.988 18 I CA -1.200 60.117 61.300 0.029 0.000 1.182 18 I CB 0.939 38.977 38.000 0.063 0.000 1.368 18 I HN 0.074 nan 8.210 nan 0.000 0.511 19 I N 4.785 125.324 120.570 -0.052 0.000 2.410 19 I HA 0.417 4.586 4.170 -0.001 0.000 0.286 19 I C -0.777 175.292 176.117 -0.081 0.000 1.009 19 I CA -0.389 60.873 61.300 -0.064 0.000 1.111 19 I CB 1.700 39.660 38.000 -0.068 0.000 1.262 19 I HN 0.379 nan 8.210 nan 0.000 0.443 20 I N 5.042 125.575 120.570 -0.061 0.000 2.466 20 I HA 0.352 4.522 4.170 -0.001 0.000 0.289 20 I C 1.010 177.123 176.117 -0.005 0.000 1.026 20 I CA -0.593 60.674 61.300 -0.054 0.000 1.078 20 I CB 1.153 39.122 38.000 -0.051 0.000 1.249 20 I HN 0.853 nan 8.210 nan 0.000 0.429 21 G N 4.602 113.398 108.800 -0.005 0.000 2.341 21 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.292 21 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.292 21 G C 1.079 176.067 174.900 0.146 0.000 1.021 21 G CA 0.912 46.042 45.100 0.050 0.000 0.905 21 G HN 1.692 nan 8.290 nan 0.000 0.508 22 G N -3.286 105.558 108.800 0.074 0.000 2.184 22 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.264 22 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.264 22 G C 0.414 175.394 174.900 0.133 0.000 0.975 22 G CA 0.654 45.781 45.100 0.045 0.000 0.642 22 G HN 1.672 nan 8.290 nan 0.000 0.536 23 V N 0.934 120.955 119.914 0.179 0.000 2.398 23 V HA 0.567 4.686 4.120 -0.001 0.000 0.286 23 V C 0.865 176.976 176.094 0.028 0.000 1.026 23 V CA -0.876 61.532 62.300 0.181 0.000 0.868 23 V CB 1.503 33.419 31.823 0.156 0.000 0.982 23 V HN 0.355 nan 8.190 nan 0.000 0.443 24 R N 4.184 124.695 120.500 0.018 0.000 2.442 24 R HA 0.534 4.874 4.340 -0.001 0.000 0.291 24 R C -0.707 175.527 176.300 -0.110 0.000 1.069 24 R CA 0.295 56.374 56.100 -0.035 0.000 1.022 24 R CB 0.373 30.668 30.300 -0.009 0.000 0.976 24 R HN 0.632 nan 8.270 nan 0.000 0.443 25 I N 6.010 126.494 120.570 -0.142 0.000 2.468 25 I HA 0.322 4.491 4.170 -0.001 0.000 0.285 25 I C -2.201 173.874 176.117 -0.071 0.000 1.039 25 I CA -2.656 58.501 61.300 -0.239 0.000 1.074 25 I CB 2.226 40.004 38.000 -0.371 0.000 1.228 25 I HN 0.376 nan 8.210 nan 0.000 0.436 26 P HA 0.116 nan 4.420 nan 0.000 0.268 26 P C -1.385 176.008 177.300 0.156 0.000 1.205 26 P CA 0.300 63.432 63.100 0.053 0.000 0.771 26 P CB 0.398 32.126 31.700 0.046 0.000 0.858 27 Y N 0.137 120.413 120.300 -0.040 0.000 2.641 27 Y HA 0.128 4.677 4.550 -0.001 0.000 0.333 27 Y C 1.024 176.879 175.900 -0.074 0.000 1.174 27 Y CA -0.803 57.260 58.100 -0.062 0.000 1.057 27 Y CB 1.130 39.549 38.460 -0.068 0.000 1.322 27 Y HN 0.381 nan 8.280 nan 0.000 0.457 28 E N 1.325 121.113 120.200 -0.687 0.000 2.209 28 E HA -0.100 4.249 4.350 -0.001 0.000 0.196 28 E C -0.543 175.863 176.600 -0.323 0.000 0.993 28 E CA 1.308 57.419 56.400 -0.482 0.000 0.819 28 E CB 0.142 29.499 29.700 -0.571 0.000 0.745 28 E HN 0.313 nan 8.360 nan 0.000 0.477 29 K N -0.565 119.644 120.400 -0.317 0.000 2.443 29 K HA 0.501 4.820 4.320 -0.001 0.000 0.251 29 K C -0.172 176.541 176.600 0.188 0.000 0.972 29 K CA -0.614 55.643 56.287 -0.052 0.000 0.833 29 K CB 2.205 34.646 32.500 -0.099 0.000 1.317 29 K HN 0.032 nan 8.250 nan 0.000 0.441 30 G N 0.742 109.653 108.800 0.184 0.000 2.537 30 G HA2 0.524 4.483 3.960 -0.001 0.000 0.297 30 G HA3 0.524 4.483 3.960 -0.001 0.000 0.297 30 G C -0.881 174.194 174.900 0.292 0.000 1.310 30 G CA -0.799 44.420 45.100 0.198 0.000 1.027 30 G HN 0.350 nan 8.290 nan 0.000 0.505 31 L N 0.424 121.740 121.223 0.155 0.000 2.272 31 L HA 0.346 4.685 4.340 -0.001 0.000 0.289 31 L C 0.006 176.870 176.870 -0.011 0.000 1.032 31 L CA -0.525 54.353 54.840 0.064 0.000 0.810 31 L CB 1.498 43.531 42.059 -0.043 0.000 1.205 31 L HN 0.234 nan 8.230 nan 0.000 0.422 32 L N 4.041 125.277 121.223 0.021 0.000 2.455 32 L HA 0.567 4.906 4.340 -0.001 0.000 0.272 32 L C 0.328 177.165 176.870 -0.055 0.000 1.174 32 L CA 0.099 54.942 54.840 0.005 0.000 0.869 32 L CB 0.642 42.730 42.059 0.049 0.000 1.130 32 L HN 0.798 nan 8.230 nan 0.000 0.474 33 A N 0.379 123.149 122.820 -0.084 0.000 2.590 33 A HA 0.501 4.820 4.320 -0.001 0.000 0.294 33 A C 0.233 177.791 177.584 -0.045 0.000 1.046 33 A CA 0.068 52.031 52.037 -0.124 0.000 0.684 33 A CB 0.168 18.868 19.000 -0.500 0.000 1.279 33 A HN 0.852 nan 8.150 nan 0.000 0.415 34 H N 0.183 119.256 119.070 0.005 0.000 2.387 34 H HA 0.226 4.781 4.556 -0.001 0.000 0.299 34 H C 1.611 176.935 175.328 -0.007 0.000 1.090 34 H CA 2.854 58.908 56.048 0.009 0.000 1.332 34 H CB -0.332 29.447 29.762 0.029 0.000 1.386 34 H HN 1.637 nan 8.280 nan 0.000 0.516 35 S N 0.361 116.056 115.700 -0.008 0.000 2.623 35 S HA 0.204 4.673 4.470 -0.001 0.000 0.278 35 S C 1.077 175.651 174.600 -0.045 0.000 1.148 35 S CA 0.127 58.328 58.200 0.002 0.000 1.028 35 S CB 0.921 64.174 63.200 0.089 0.000 1.145 35 S HN 0.638 nan 8.310 nan 0.000 0.523 36 D N -1.092 119.287 120.400 -0.035 0.000 2.371 36 D HA 0.147 4.786 4.640 -0.001 0.000 0.221 36 D C 1.319 177.513 176.300 -0.175 0.000 0.986 36 D CA 0.813 54.762 54.000 -0.085 0.000 0.899 36 D CB -1.022 39.738 40.800 -0.066 0.000 0.902 36 D HN 1.236 nan 8.370 nan 0.000 0.530 37 G N 0.351 108.989 108.800 -0.270 0.000 2.147 37 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.244 37 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.244 37 G C -0.192 174.442 174.900 -0.444 0.000 1.005 37 G CA 0.098 44.867 45.100 -0.553 0.000 0.713 37 G HN 0.518 nan 8.290 nan 0.000 0.515 38 D N 1.081 121.160 120.400 -0.536 0.000 2.416 38 D HA 0.313 4.952 4.640 -0.001 0.000 0.240 38 D C 2.093 178.047 176.300 -0.577 0.000 1.250 38 D CA 0.421 54.146 54.000 -0.457 0.000 0.967 38 D CB 0.616 41.213 40.800 -0.339 0.000 1.059 38 D HN 0.501 nan 8.370 nan 0.000 0.512 39 V N 2.812 122.568 119.914 -0.263 0.000 2.407 39 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 39 V C 2.206 178.221 176.094 -0.132 0.000 1.055 39 V CA 1.609 63.822 62.300 -0.145 0.000 1.049 39 V CB -1.037 30.724 31.823 -0.104 0.000 0.662 39 V HN 0.435 nan 8.190 nan 0.000 0.455 40 A N 0.839 123.586 122.820 -0.121 0.000 1.873 40 A HA 0.036 4.356 4.320 -0.001 0.000 0.215 40 A C 2.255 179.809 177.584 -0.049 0.000 1.186 40 A CA 1.895 53.887 52.037 -0.075 0.000 0.616 40 A CB -0.644 18.323 19.000 -0.054 0.000 0.823 40 A HN 0.541 nan 8.150 nan 0.000 0.442 41 L N -1.271 119.917 121.223 -0.059 0.000 2.131 41 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 41 L C 2.506 179.450 176.870 0.123 0.000 1.092 41 L CA 1.546 56.392 54.840 0.010 0.000 0.759 41 L CB -0.799 41.265 42.059 0.008 0.000 0.903 41 L HN 0.566 nan 8.230 nan 0.000 0.435 42 H N -0.797 118.264 119.070 -0.016 0.000 2.363 42 H HA -0.037 4.519 4.556 0.001 0.000 0.301 42 H C 2.366 177.679 175.328 -0.025 0.000 1.074 42 H CA 0.636 56.681 56.048 -0.004 0.000 1.354 42 H CB 0.206 29.980 29.762 0.020 0.000 1.397 42 H HN 0.368 nan 8.280 nan 0.000 0.516 43 A N 1.294 124.154 122.820 0.066 0.000 1.898 43 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 43 A C 2.285 179.855 177.584 -0.023 0.000 1.181 43 A CA 1.191 53.217 52.037 -0.018 0.000 0.620 43 A CB -0.577 18.378 19.000 -0.076 0.000 0.819 43 A HN 0.312 nan 8.150 nan 0.000 0.442 44 L N -0.152 121.064 121.223 -0.011 0.000 2.017 44 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 44 L C 2.356 179.226 176.870 -0.000 0.000 1.073 44 L CA 2.904 57.731 54.840 -0.021 0.000 0.745 44 L CB -1.237 40.806 42.059 -0.026 0.000 0.894 44 L HN 0.345 nan 8.230 nan 0.000 0.432 45 T N -0.334 114.242 114.554 0.037 0.000 2.720 45 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 45 T C 1.524 176.251 174.700 0.045 0.000 1.037 45 T CA 1.692 63.828 62.100 0.060 0.000 1.144 45 T CB -0.400 68.525 68.868 0.095 0.000 0.864 45 T HN 0.394 nan 8.240 nan 0.000 0.444 46 D N 0.917 121.336 120.400 0.032 0.000 2.144 46 D HA 0.060 4.699 4.640 -0.001 0.000 0.200 46 D C 2.324 178.629 176.300 0.009 0.000 0.978 46 D CA 1.065 55.077 54.000 0.021 0.000 0.833 46 D CB -0.432 40.382 40.800 0.023 0.000 0.961 46 D HN 0.389 nan 8.370 nan 0.000 0.470 47 A N 0.390 123.202 122.820 -0.013 0.000 1.902 47 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 47 A C 2.343 179.926 177.584 -0.002 0.000 1.181 47 A CA 0.906 52.933 52.037 -0.017 0.000 0.623 47 A CB -0.714 18.257 19.000 -0.048 0.000 0.818 47 A HN 0.216 nan 8.150 nan 0.000 0.443 48 L N -0.744 120.483 121.223 0.007 0.000 2.056 48 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 48 L C 2.522 179.405 176.870 0.022 0.000 1.078 48 L CA 0.943 55.804 54.840 0.036 0.000 0.749 48 L CB -0.516 41.597 42.059 0.090 0.000 0.901 48 L HN 0.349 nan 8.230 nan 0.000 0.433 49 L N -0.540 120.695 121.223 0.020 0.000 2.093 49 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 49 L C 2.666 179.518 176.870 -0.031 0.000 1.085 49 L CA 1.322 56.157 54.840 -0.009 0.000 0.755 49 L CB -1.095 40.958 42.059 -0.011 0.000 0.904 49 L HN 0.314 nan 8.230 nan 0.000 0.435 50 G N -0.471 108.321 108.800 -0.014 0.000 2.408 50 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 50 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 50 G C 1.787 176.666 174.900 -0.035 0.000 1.150 50 G CA 0.739 45.835 45.100 -0.007 0.000 0.776 50 G HN 0.452 nan 8.290 nan 0.000 0.542 51 A N 0.987 123.770 122.820 -0.061 0.000 1.940 51 A HA 0.281 4.601 4.320 -0.001 0.000 0.219 51 A C 2.541 179.985 177.584 -0.233 0.000 1.176 51 A CA 2.152 54.120 52.037 -0.115 0.000 0.631 51 A CB -0.489 18.438 19.000 -0.122 0.000 0.814 51 A HN 0.854 nan 8.150 nan 0.000 0.446 52 A N -1.892 120.756 122.820 -0.286 0.000 2.307 52 A HA 0.539 4.858 4.320 -0.001 0.000 0.218 52 A C 1.298 178.833 177.584 -0.083 0.000 1.228 52 A CA 1.008 52.827 52.037 -0.364 0.000 0.857 52 A CB -0.949 17.833 19.000 -0.364 0.000 0.897 52 A HN 2.020 nan 8.150 nan 0.000 0.495 53 A N -1.102 121.685 122.820 -0.054 0.000 2.745 53 A HA -0.162 4.157 4.320 -0.001 0.000 0.296 53 A C 0.688 178.265 177.584 -0.011 0.000 1.500 53 A CA 1.226 53.255 52.037 -0.013 0.000 0.766 53 A CB -2.289 16.720 19.000 0.014 0.000 1.030 53 A HN 0.658 nan 8.150 nan 0.000 0.489 54 L N -1.477 119.730 121.223 -0.027 0.000 2.700 54 L HA 0.454 4.793 4.340 -0.001 0.000 0.234 54 L C 1.773 178.615 176.870 -0.046 0.000 1.156 54 L CA 0.545 55.363 54.840 -0.036 0.000 0.946 54 L CB -0.222 41.809 42.059 -0.046 0.000 1.216 54 L HN 1.372 nan 8.230 nan 0.000 0.493 55 G N 1.521 110.303 108.800 -0.030 0.000 2.972 55 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.265 55 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.265 55 G C -0.622 174.266 174.900 -0.020 0.000 1.506 55 G CA 0.141 45.226 45.100 -0.026 0.000 1.016 55 G HN 0.461 nan 8.290 nan 0.000 0.563 56 D N -1.496 118.883 120.400 -0.035 0.000 2.713 56 D HA 0.492 5.131 4.640 -0.001 0.000 0.306 56 D C 1.017 177.294 176.300 -0.040 0.000 1.299 56 D CA -0.037 53.951 54.000 -0.020 0.000 0.823 56 D CB 0.362 41.165 40.800 0.005 0.000 1.353 56 D HN 0.937 nan 8.370 nan 0.000 0.447 57 I N 0.235 120.804 120.570 -0.002 0.000 2.264 57 I HA -0.080 4.089 4.170 -0.001 0.000 0.248 57 I C 1.957 178.110 176.117 0.060 0.000 1.111 57 I CA 2.178 63.510 61.300 0.053 0.000 1.382 57 I CB -0.242 37.782 38.000 0.040 0.000 1.060 57 I HN 0.615 nan 8.210 nan 0.000 0.418 58 G N 0.131 108.943 108.800 0.019 0.000 2.403 58 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.216 58 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.216 58 G C 1.667 176.562 174.900 -0.009 0.000 1.154 58 G CA 0.783 45.898 45.100 0.024 0.000 0.784 58 G HN 0.342 nan 8.290 nan 0.000 0.538 59 K N -0.468 119.905 120.400 -0.045 0.000 2.097 59 K HA 0.044 4.364 4.320 -0.001 0.000 0.206 59 K C 2.295 178.805 176.600 -0.150 0.000 1.049 59 K CA 0.843 57.086 56.287 -0.073 0.000 0.933 59 K CB -0.232 32.227 32.500 -0.068 0.000 0.717 59 K HN 0.244 nan 8.250 nan 0.000 0.442 60 L N -0.289 120.765 121.223 -0.282 0.000 2.179 60 L HA 0.061 4.400 4.340 -0.001 0.000 0.208 60 L C 0.112 176.539 176.870 -0.738 0.000 1.096 60 L CA 1.147 55.624 54.840 -0.604 0.000 0.779 60 L CB 0.249 41.725 42.059 -0.972 0.000 0.922 60 L HN 0.066 nan 8.230 nan 0.000 0.443 61 F N 0.265 120.179 119.950 -0.060 0.000 2.523 61 F HA 0.387 4.916 4.527 0.003 0.000 0.322 61 F C -2.065 173.734 175.800 -0.001 0.000 1.361 61 F CA -2.859 55.123 58.000 -0.030 0.000 1.151 61 F CB -0.521 38.433 39.000 -0.077 0.000 1.391 61 F HN -0.083 nan 8.300 nan 0.000 0.566 62 P HA 0.062 nan 4.420 nan 0.000 0.272 62 P C 0.567 177.926 177.300 0.098 0.000 1.223 62 P CA -0.014 63.136 63.100 0.084 0.000 0.784 62 P CB 1.401 33.127 31.700 0.044 0.000 0.923 63 D N 0.098 120.540 120.400 0.070 0.000 2.265 63 D HA -0.138 4.502 4.640 -0.001 0.000 0.208 63 D C 1.765 178.099 176.300 0.056 0.000 0.977 63 D CA 1.387 55.424 54.000 0.061 0.000 0.871 63 D CB -0.206 40.619 40.800 0.042 0.000 0.925 63 D HN 0.297 nan 8.370 nan 0.000 0.485 64 T N -0.702 113.884 114.554 0.053 0.000 2.788 64 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 64 T C 0.288 175.022 174.700 0.056 0.000 1.044 64 T CA 0.748 62.875 62.100 0.045 0.000 1.139 64 T CB -0.225 68.664 68.868 0.035 0.000 0.867 64 T HN 0.064 nan 8.240 nan 0.000 0.454 65 D N 1.223 121.673 120.400 0.084 0.000 2.325 65 D HA 0.140 4.779 4.640 -0.001 0.000 0.251 65 D C -1.377 174.985 176.300 0.102 0.000 1.196 65 D CA -2.233 51.831 54.000 0.106 0.000 0.866 65 D CB 1.655 42.554 40.800 0.166 0.000 1.101 65 D HN 0.171 nan 8.370 nan 0.000 0.476 66 P HA -0.035 nan 4.420 nan 0.000 0.229 66 P C 0.999 178.294 177.300 -0.008 0.000 1.160 66 P CA 0.331 63.447 63.100 0.026 0.000 0.777 66 P CB 0.274 31.977 31.700 0.005 0.000 0.814 67 A N -0.037 122.776 122.820 -0.011 0.000 1.908 67 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 67 A C 1.549 178.870 177.584 -0.437 0.000 1.181 67 A CA 1.458 53.373 52.037 -0.204 0.000 0.627 67 A CB -1.528 17.368 19.000 -0.174 0.000 0.818 67 A HN 0.190 nan 8.150 nan 0.000 0.445 68 F N -0.199 119.769 119.950 0.029 0.000 2.639 68 F HA 0.252 4.779 4.527 0.000 0.000 0.302 68 F C 0.575 176.328 175.800 -0.079 0.000 1.097 68 F CA -0.307 57.658 58.000 -0.060 0.000 1.294 68 F CB 0.378 39.280 39.000 -0.164 0.000 1.027 68 F HN -0.080 nan 8.300 nan 0.000 0.550 69 K N 0.567 121.002 120.400 0.059 0.000 2.416 69 K HA 0.262 4.581 4.320 -0.001 0.000 0.283 69 K C 1.244 177.842 176.600 -0.004 0.000 1.037 69 K CA 0.828 57.132 56.287 0.029 0.000 0.995 69 K CB 0.444 32.957 32.500 0.021 0.000 0.938 69 K HN 0.413 nan 8.250 nan 0.000 0.475 70 G N 1.757 110.554 108.800 -0.005 0.000 2.189 70 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.267 70 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.267 70 G C 0.275 175.163 174.900 -0.020 0.000 0.975 70 G CA 0.367 45.457 45.100 -0.016 0.000 0.644 70 G HN 0.830 nan 8.290 nan 0.000 0.537 71 A N 0.580 123.393 122.820 -0.011 0.000 2.462 71 A HA 0.529 4.848 4.320 -0.001 0.000 0.243 71 A C 0.708 178.281 177.584 -0.019 0.000 1.076 71 A CA 0.633 52.670 52.037 0.001 0.000 0.773 71 A CB 0.236 19.293 19.000 0.096 0.000 1.010 71 A HN 1.013 nan 8.150 nan 0.000 0.493 72 D N 1.404 121.792 120.400 -0.020 0.000 2.377 72 D HA 0.183 4.822 4.640 -0.001 0.000 0.245 72 D C 0.839 177.124 176.300 -0.024 0.000 1.196 72 D CA 0.218 54.202 54.000 -0.027 0.000 0.962 72 D CB 0.528 41.301 40.800 -0.044 0.000 1.127 72 D HN 0.166 nan 8.370 nan 0.000 0.471 73 S N -0.424 115.276 115.700 0.000 0.000 2.423 73 S HA -0.069 4.400 4.470 -0.001 0.000 0.231 73 S C 1.765 176.368 174.600 0.004 0.000 1.014 73 S CA 0.470 58.699 58.200 0.050 0.000 0.965 73 S CB -0.196 63.058 63.200 0.090 0.000 0.785 73 S HN 0.421 nan 8.310 nan 0.000 0.495 74 R N 0.991 121.472 120.500 -0.031 0.000 2.090 74 R HA -0.011 4.329 4.340 -0.001 0.000 0.228 74 R C 2.171 178.467 176.300 -0.008 0.000 1.110 74 R CA 1.105 57.185 56.100 -0.033 0.000 0.973 74 R CB -0.159 30.088 30.300 -0.089 0.000 0.869 74 R HN 0.468 nan 8.270 nan 0.000 0.440 75 E N 0.695 120.892 120.200 -0.005 0.000 2.077 75 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 75 E C 1.978 178.573 176.600 -0.007 0.000 0.989 75 E CA 1.011 57.440 56.400 0.048 0.000 0.800 75 E CB -0.040 29.715 29.700 0.093 0.000 0.746 75 E HN 0.254 nan 8.360 nan 0.000 0.452 76 L N 0.413 121.542 121.223 -0.157 0.000 2.046 76 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 76 L C 2.501 179.337 176.870 -0.057 0.000 1.077 76 L CA 0.453 55.052 54.840 -0.401 0.000 0.747 76 L CB -0.421 41.318 42.059 -0.534 0.000 0.896 76 L HN 0.205 nan 8.230 nan 0.000 0.432 77 L N 0.039 121.271 121.223 0.015 0.000 2.017 77 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 77 L C 2.719 179.672 176.870 0.139 0.000 1.073 77 L CA 1.740 56.628 54.840 0.080 0.000 0.745 77 L CB -0.534 41.551 42.059 0.043 0.000 0.894 77 L HN 0.085 nan 8.230 nan 0.000 0.432 78 R N -0.714 119.860 120.500 0.122 0.000 2.092 78 R HA -0.172 4.167 4.340 -0.001 0.000 0.231 78 R C 2.188 178.612 176.300 0.207 0.000 1.119 78 R CA 1.277 57.489 56.100 0.187 0.000 0.970 78 R CB -0.262 30.124 30.300 0.143 0.000 0.864 78 R HN 0.419 nan 8.270 nan 0.000 0.440 79 E N 1.131 121.423 120.200 0.153 0.000 2.047 79 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 79 E C 1.812 178.489 176.600 0.127 0.000 0.987 79 E CA 1.564 58.044 56.400 0.133 0.000 0.799 79 E CB -0.204 29.477 29.700 -0.033 0.000 0.752 79 E HN 0.252 nan 8.360 nan 0.000 0.449 80 A N 1.215 124.146 122.820 0.184 0.000 1.892 80 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 80 A C 2.326 180.024 177.584 0.190 0.000 1.188 80 A CA 1.687 53.803 52.037 0.132 0.000 0.631 80 A CB -1.541 17.564 19.000 0.175 0.000 0.822 80 A HN 0.713 nan 8.150 nan 0.000 0.447 81 W N 0.409 121.726 121.300 0.028 0.000 2.388 81 W HA -0.158 4.499 4.660 -0.004 0.000 0.294 81 W C 2.377 178.917 176.519 0.036 0.000 1.212 81 W CA 1.327 58.690 57.345 0.029 0.000 1.271 81 W CB -0.155 29.324 29.460 0.032 0.000 1.126 81 W HN 0.339 nan 8.180 nan 0.000 0.535 82 R N 0.117 120.622 120.500 0.008 0.000 2.083 82 R HA -0.184 4.155 4.340 -0.001 0.000 0.237 82 R C 2.359 178.585 176.300 -0.123 0.000 1.137 82 R CA 1.834 57.877 56.100 -0.095 0.000 0.951 82 R CB -0.534 29.778 30.300 0.020 0.000 0.851 82 R HN 0.161 nan 8.270 nan 0.000 0.434 83 R N 0.173 120.635 120.500 -0.065 0.000 2.096 83 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 83 R C 2.272 178.523 176.300 -0.082 0.000 1.127 83 R CA 1.222 57.281 56.100 -0.069 0.000 0.968 83 R CB -0.224 30.033 30.300 -0.072 0.000 0.861 83 R HN 0.261 nan 8.270 nan 0.000 0.440 84 I N 0.608 121.113 120.570 -0.110 0.000 2.233 84 I HA -0.251 3.918 4.170 -0.001 0.000 0.243 84 I C 2.382 178.399 176.117 -0.167 0.000 1.093 84 I CA 1.191 62.441 61.300 -0.083 0.000 1.380 84 I CB -0.241 37.729 38.000 -0.049 0.000 1.067 84 I HN 0.204 nan 8.210 nan 0.000 0.413 85 Q N 0.657 120.161 119.800 -0.494 0.000 2.135 85 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 85 Q C 2.421 178.279 176.000 -0.236 0.000 0.981 85 Q CA 1.695 57.216 55.803 -0.470 0.000 0.856 85 Q CB -0.294 28.051 28.738 -0.655 0.000 0.902 85 Q HN 0.568 nan 8.270 nan 0.000 0.425 86 A N 1.456 124.171 122.820 -0.176 0.000 2.024 86 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 86 A C 1.825 179.349 177.584 -0.100 0.000 1.164 86 A CA 1.207 53.176 52.037 -0.114 0.000 0.643 86 A CB -0.223 18.728 19.000 -0.082 0.000 0.806 86 A HN 0.168 nan 8.150 nan 0.000 0.451 87 K N -1.586 118.768 120.400 -0.077 0.000 2.525 87 K HA 0.155 4.474 4.320 -0.001 0.000 0.192 87 K C 0.966 177.390 176.600 -0.292 0.000 1.029 87 K CA 0.513 56.745 56.287 -0.093 0.000 1.029 87 K CB -0.087 32.463 32.500 0.084 0.000 0.814 87 K HN 0.678 nan 8.250 nan 0.000 0.503 88 G N 0.545 109.178 108.800 -0.278 0.000 2.148 88 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.203 88 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.203 88 G C -0.446 174.221 174.900 -0.389 0.000 0.993 88 G CA -0.459 44.446 45.100 -0.326 0.000 0.661 88 G HN 0.171 nan 8.290 nan 0.000 0.518 89 Y N 1.277 121.502 120.300 -0.127 0.000 2.335 89 Y HA 0.654 5.202 4.550 -0.002 0.000 0.323 89 Y C 1.154 176.987 175.900 -0.112 0.000 1.224 89 Y CA 0.227 58.276 58.100 -0.085 0.000 1.241 89 Y CB 1.665 40.095 38.460 -0.051 0.000 1.235 89 Y HN 0.334 nan 8.280 nan 0.000 0.492 90 T N -0.704 113.981 114.554 0.219 0.000 2.888 90 T HA 0.587 4.936 4.350 -0.001 0.000 0.288 90 T C -1.227 173.739 174.700 0.443 0.000 1.063 90 T CA -1.020 61.254 62.100 0.290 0.000 1.010 90 T CB 1.379 70.351 68.868 0.174 0.000 1.214 90 T HN 0.430 nan 8.240 nan 0.000 0.533 91 L N 1.459 122.957 121.223 0.458 0.000 2.349 91 L HA 0.632 4.971 4.340 -0.001 0.000 0.275 91 L C 1.121 178.073 176.870 0.137 0.000 1.115 91 L CA 0.500 55.492 54.840 0.255 0.000 0.820 91 L CB 0.710 42.787 42.059 0.030 0.000 1.135 91 L HN 0.995 nan 8.230 nan 0.000 0.445 92 G N 3.811 112.671 108.800 0.101 0.000 2.670 92 G HA2 0.063 4.022 3.960 -0.001 0.000 0.219 92 G HA3 0.063 4.022 3.960 -0.001 0.000 0.219 92 G C 0.014 174.933 174.900 0.031 0.000 1.342 92 G CA 0.556 45.695 45.100 0.065 0.000 0.902 92 G HN 0.773 nan 8.290 nan 0.000 0.553 93 N N -1.530 117.177 118.700 0.012 0.000 2.961 93 N HA 0.398 5.137 4.740 -0.001 0.000 0.245 93 N C -1.287 174.209 175.510 -0.024 0.000 1.404 93 N CA -0.078 52.967 53.050 -0.008 0.000 0.880 93 N CB 2.108 40.599 38.487 0.006 0.000 1.461 93 N HN 0.826 nan 8.380 nan 0.000 0.510 94 V N -2.586 117.306 119.914 -0.037 0.000 3.040 94 V HA 0.819 4.939 4.120 -0.001 0.000 0.312 94 V C -1.464 174.614 176.094 -0.027 0.000 1.115 94 V CA -0.621 61.655 62.300 -0.041 0.000 0.998 94 V CB 1.864 33.643 31.823 -0.073 0.000 1.042 94 V HN 0.910 nan 8.190 nan 0.000 0.433 95 D N 0.867 121.255 120.400 -0.020 0.000 2.966 95 D HA 0.663 5.303 4.640 -0.001 0.000 0.222 95 D C -1.484 174.808 176.300 -0.013 0.000 1.292 95 D CA -0.098 53.895 54.000 -0.012 0.000 0.907 95 D CB 2.255 43.055 40.800 -0.000 0.000 1.621 95 D HN 0.667 nan 8.370 nan 0.000 0.557 96 V N 2.446 122.352 119.914 -0.014 0.000 2.680 96 V HA 0.689 4.808 4.120 -0.001 0.000 0.309 96 V C -0.096 175.994 176.094 -0.006 0.000 1.052 96 V CA -0.609 61.681 62.300 -0.016 0.000 0.908 96 V CB 2.205 34.014 31.823 -0.023 0.000 1.001 96 V HN 0.675 nan 8.190 nan 0.000 0.431 97 T N 5.483 120.037 114.554 0.000 0.000 2.930 97 T HA 0.479 4.828 4.350 -0.001 0.000 0.313 97 T C -0.397 174.305 174.700 0.003 0.000 1.019 97 T CA -0.301 61.803 62.100 0.008 0.000 1.004 97 T CB 0.493 69.376 68.868 0.026 0.000 0.987 97 T HN 0.315 nan 8.240 nan 0.000 0.456 98 I N 4.135 124.699 120.570 -0.008 0.000 2.496 98 I HA 0.307 4.476 4.170 -0.001 0.000 0.285 98 I C 0.326 176.435 176.117 -0.013 0.000 1.080 98 I CA -0.686 60.602 61.300 -0.019 0.000 1.404 98 I CB 0.114 38.102 38.000 -0.020 0.000 1.403 98 I HN 0.610 nan 8.210 nan 0.000 0.539 99 I N 5.826 126.383 120.570 -0.022 0.000 2.390 99 I HA 0.605 4.775 4.170 -0.001 0.000 0.283 99 I C -0.100 175.990 176.117 -0.045 0.000 1.016 99 I CA -0.298 60.986 61.300 -0.027 0.000 1.151 99 I CB 1.420 39.411 38.000 -0.015 0.000 1.293 99 I HN 0.696 nan 8.210 nan 0.000 0.458 100 A N 4.392 127.196 122.820 -0.028 0.000 2.491 100 A HA 0.439 4.758 4.320 -0.001 0.000 0.293 100 A C 0.032 177.624 177.584 0.013 0.000 1.047 100 A CA -0.473 51.561 52.037 -0.005 0.000 0.735 100 A CB 1.909 20.906 19.000 -0.005 0.000 1.281 100 A HN 0.573 nan 8.150 nan 0.000 0.398 101 Q N 1.197 121.021 119.800 0.040 0.000 2.119 101 Q HA 0.355 4.694 4.340 -0.001 0.000 0.201 101 Q C 0.525 176.556 176.000 0.051 0.000 0.972 101 Q CA 2.239 58.070 55.803 0.046 0.000 0.847 101 Q CB 0.105 28.885 28.738 0.070 0.000 0.903 101 Q HN 1.636 nan 8.270 nan 0.000 0.433 102 A N -0.711 122.144 122.820 0.058 0.000 2.597 102 A HA 0.599 4.918 4.320 -0.001 0.000 0.292 102 A C -2.787 174.685 177.584 -0.188 0.000 1.057 102 A CA -1.217 50.823 52.037 0.004 0.000 0.674 102 A CB 0.740 19.800 19.000 0.100 0.000 1.278 102 A HN 0.066 nan 8.150 nan 0.000 0.416 103 P HA 0.316 nan 4.420 nan 0.000 0.277 103 P C -0.656 176.633 177.300 -0.017 0.000 1.276 103 P CA -0.305 62.707 63.100 -0.146 0.000 0.788 103 P CB 0.441 32.037 31.700 -0.173 0.000 1.114 104 K N 0.447 120.881 120.400 0.055 0.000 2.412 104 K HA 0.106 4.426 4.320 -0.001 0.000 0.281 104 K C 1.108 177.792 176.600 0.139 0.000 1.027 104 K CA 0.486 56.814 56.287 0.068 0.000 0.989 104 K CB -0.081 32.451 32.500 0.054 0.000 0.935 104 K HN 0.278 nan 8.250 nan 0.000 0.475 105 M N 3.834 123.492 119.600 0.097 0.000 2.514 105 M HA 0.011 4.490 4.480 -0.001 0.000 0.258 105 M C 1.277 177.613 176.300 0.061 0.000 1.159 105 M CA 0.257 55.654 55.300 0.161 0.000 1.116 105 M CB -0.728 31.914 32.600 0.070 0.000 1.333 105 M HN 0.646 nan 8.290 nan 0.000 0.487 106 L N 2.803 124.008 121.223 -0.030 0.000 2.021 106 L HA -0.117 4.222 4.340 -0.001 0.000 0.215 106 L C -0.807 175.971 176.870 -0.153 0.000 1.074 106 L CA 2.611 57.407 54.840 -0.074 0.000 0.760 106 L CB -1.935 40.085 42.059 -0.064 0.000 0.889 106 L HN 0.090 nan 8.230 nan 0.000 0.433 107 P HA -0.114 nan 4.420 nan 0.000 0.222 107 P C 0.810 177.892 177.300 -0.363 0.000 1.147 107 P CA 1.677 64.550 63.100 -0.379 0.000 0.790 107 P CB -0.259 31.131 31.700 -0.517 0.000 0.780 108 H N -1.768 117.286 119.070 -0.027 0.000 2.563 108 H HA 0.139 4.694 4.556 -0.001 0.000 0.264 108 H C 1.894 177.193 175.328 -0.048 0.000 0.957 108 H CA -0.154 55.875 56.048 -0.032 0.000 1.173 108 H CB -0.209 29.544 29.762 -0.014 0.000 1.420 108 H HN -0.010 nan 8.280 nan 0.000 0.551 109 I N 1.434 122.016 120.570 0.019 0.000 2.179 109 I HA -0.117 4.052 4.170 -0.001 0.000 0.242 109 I C -0.630 175.459 176.117 -0.046 0.000 1.088 109 I CA 0.981 62.277 61.300 -0.007 0.000 1.357 109 I CB -1.803 36.186 38.000 -0.019 0.000 1.051 109 I HN 0.189 nan 8.210 nan 0.000 0.409 110 P HA -0.199 nan 4.420 nan 0.000 0.216 110 P C 1.658 178.867 177.300 -0.151 0.000 1.157 110 P CA 1.684 64.729 63.100 -0.091 0.000 0.880 110 P CB -0.105 31.545 31.700 -0.084 0.000 0.791 111 Q N -1.583 118.098 119.800 -0.198 0.000 2.172 111 Q HA -0.027 4.312 4.340 -0.001 0.000 0.200 111 Q C 2.232 177.923 176.000 -0.516 0.000 0.964 111 Q CA 1.109 56.650 55.803 -0.437 0.000 0.855 111 Q CB -0.583 27.859 28.738 -0.493 0.000 0.918 111 Q HN 0.272 nan 8.270 nan 0.000 0.444 112 M N 0.398 119.886 119.600 -0.186 0.000 2.082 112 M HA -0.231 4.249 4.480 -0.001 0.000 0.258 112 M C 2.146 178.422 176.300 -0.040 0.000 1.069 112 M CA 1.763 57.047 55.300 -0.028 0.000 1.102 112 M CB -0.324 32.286 32.600 0.017 0.000 1.336 112 M HN 0.132 nan 8.290 nan 0.000 0.404 113 R N -0.413 120.042 120.500 -0.074 0.000 2.081 113 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 113 R C 2.188 178.453 176.300 -0.057 0.000 1.131 113 R CA 1.307 57.375 56.100 -0.053 0.000 0.960 113 R CB -0.731 29.538 30.300 -0.053 0.000 0.856 113 R HN 0.235 nan 8.270 nan 0.000 0.436 114 V N 0.744 120.581 119.914 -0.128 0.000 2.295 114 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 114 V C 2.022 178.116 176.094 0.000 0.000 1.049 114 V CA 1.754 63.985 62.300 -0.114 0.000 1.024 114 V CB -0.496 31.192 31.823 -0.225 0.000 0.648 114 V HN 0.138 nan 8.190 nan 0.000 0.447 115 F N -0.347 119.597 119.950 -0.011 0.000 2.171 115 F HA -0.086 4.440 4.527 -0.002 0.000 0.300 115 F C 2.154 177.936 175.800 -0.030 0.000 1.090 115 F CA 0.974 58.965 58.000 -0.015 0.000 1.293 115 F CB -0.929 38.063 39.000 -0.014 0.000 1.013 115 F HN 0.101 nan 8.300 nan 0.000 0.486 116 I N -0.353 120.301 120.570 0.141 0.000 2.252 116 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 116 I C 2.588 178.691 176.117 -0.023 0.000 1.102 116 I CA 1.157 62.476 61.300 0.032 0.000 1.385 116 I CB -0.685 37.310 38.000 -0.008 0.000 1.064 116 I HN 0.055 nan 8.210 nan 0.000 0.414 117 A N 0.275 123.089 122.820 -0.010 0.000 1.902 117 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 117 A C 2.193 179.773 177.584 -0.006 0.000 1.181 117 A CA 1.701 53.723 52.037 -0.026 0.000 0.623 117 A CB -0.597 18.405 19.000 0.003 0.000 0.818 117 A HN 0.420 nan 8.150 nan 0.000 0.443 118 E N -0.172 120.054 120.200 0.044 0.000 2.049 118 E HA -0.229 4.120 4.350 -0.001 0.000 0.198 118 E C 1.516 178.140 176.600 0.039 0.000 1.007 118 E CA 1.472 57.910 56.400 0.063 0.000 0.809 118 E CB -0.203 29.569 29.700 0.120 0.000 0.749 118 E HN 0.532 nan 8.360 nan 0.000 0.450 119 D N 0.036 120.449 120.400 0.022 0.000 2.178 119 D HA -0.101 4.538 4.640 -0.001 0.000 0.202 119 D C 1.680 177.937 176.300 -0.071 0.000 0.974 119 D CA 0.870 54.873 54.000 0.004 0.000 0.841 119 D CB 0.059 40.855 40.800 -0.006 0.000 0.953 119 D HN 0.190 nan 8.370 nan 0.000 0.478 120 L N -0.847 120.247 121.223 -0.214 0.000 2.607 120 L HA 0.248 4.587 4.340 -0.001 0.000 0.228 120 L C 1.207 177.963 176.870 -0.190 0.000 1.123 120 L CA 0.127 54.628 54.840 -0.564 0.000 0.890 120 L CB 0.084 41.685 42.059 -0.764 0.000 1.103 120 L HN 0.020 nan 8.230 nan 0.000 0.468 121 G N 1.230 110.018 108.800 -0.021 0.000 2.273 121 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.280 121 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.280 121 G C 0.202 175.093 174.900 -0.016 0.000 1.047 121 G CA 0.331 45.462 45.100 0.050 0.000 0.869 121 G HN 0.506 nan 8.290 nan 0.000 0.502 122 C N -2.589 116.666 119.300 -0.075 0.000 2.871 122 C HA 0.895 5.354 4.460 -0.001 0.000 0.351 122 C C 0.690 175.621 174.990 -0.097 0.000 1.338 122 C CA -1.772 57.168 59.018 -0.130 0.000 1.686 122 C CB 0.785 28.458 27.740 -0.111 0.000 2.135 122 C HN 0.479 nan 8.230 nan 0.000 0.476 123 H N 0.408 119.478 119.070 0.001 0.000 2.615 123 H HA 0.184 4.739 4.556 -0.001 0.000 0.363 123 H C 1.377 176.694 175.328 -0.017 0.000 1.148 123 H CA -0.367 55.679 56.048 -0.003 0.000 1.401 123 H CB 0.668 30.431 29.762 0.003 0.000 1.461 123 H HN 0.544 nan 8.280 nan 0.000 0.588 124 M N 1.115 120.791 119.600 0.127 0.000 2.202 124 M HA -0.190 4.289 4.480 -0.001 0.000 0.262 124 M C 1.183 177.502 176.300 0.031 0.000 1.063 124 M CA 1.494 56.820 55.300 0.043 0.000 1.097 124 M CB -0.423 32.186 32.600 0.014 0.000 1.382 124 M HN 0.697 nan 8.290 nan 0.000 0.413 125 D N 0.355 120.784 120.400 0.049 0.000 2.348 125 D HA -0.117 4.522 4.640 -0.001 0.000 0.216 125 D C 0.783 177.102 176.300 0.032 0.000 0.970 125 D CA 0.811 54.828 54.000 0.027 0.000 0.889 125 D CB 0.102 40.911 40.800 0.016 0.000 0.912 125 D HN 0.232 nan 8.370 nan 0.000 0.524 126 D N -0.475 119.952 120.400 0.044 0.000 2.328 126 D HA 0.056 4.695 4.640 -0.001 0.000 0.221 126 D C -0.365 175.927 176.300 -0.012 0.000 1.072 126 D CA 0.165 54.176 54.000 0.019 0.000 0.850 126 D CB 0.950 41.760 40.800 0.015 0.000 0.922 126 D HN 0.042 nan 8.370 nan 0.000 0.516 127 V N 1.234 121.140 119.914 -0.013 0.000 2.483 127 V HA 0.279 4.398 4.120 -0.001 0.000 0.297 127 V C -0.438 175.644 176.094 -0.020 0.000 1.027 127 V CA -0.986 61.297 62.300 -0.028 0.000 0.855 127 V CB 2.002 33.804 31.823 -0.036 0.000 0.995 127 V HN -0.113 nan 8.190 nan 0.000 0.424 128 N N 3.121 121.809 118.700 -0.020 0.000 2.321 128 N HA 0.765 5.504 4.740 -0.001 0.000 0.299 128 N C -1.363 174.137 175.510 -0.017 0.000 1.048 128 N CA -0.304 52.736 53.050 -0.016 0.000 0.836 128 N CB 2.045 40.525 38.487 -0.010 0.000 1.269 128 N HN 0.411 nan 8.380 nan 0.000 0.486 129 V N 3.039 122.943 119.914 -0.017 0.000 2.638 129 V HA 0.537 4.656 4.120 -0.001 0.000 0.306 129 V C -0.530 175.558 176.094 -0.012 0.000 1.052 129 V CA -0.786 61.506 62.300 -0.014 0.000 0.885 129 V CB 1.641 33.455 31.823 -0.014 0.000 0.999 129 V HN 0.795 nan 8.190 nan 0.000 0.424 130 K N 3.249 123.644 120.400 -0.008 0.000 2.466 130 K HA 0.993 5.312 4.320 -0.001 0.000 0.260 130 K C -1.165 175.433 176.600 -0.004 0.000 1.011 130 K CA -0.867 55.416 56.287 -0.006 0.000 0.871 130 K CB 2.887 35.384 32.500 -0.004 0.000 1.404 130 K HN 0.816 nan 8.250 nan 0.000 0.450 131 A N 0.470 123.288 122.820 -0.003 0.000 2.475 131 A HA 0.719 5.038 4.320 -0.001 0.000 0.301 131 A C -1.200 176.382 177.584 -0.003 0.000 1.059 131 A CA -0.632 51.404 52.037 -0.002 0.000 0.710 131 A CB 2.193 21.194 19.000 0.001 0.000 1.288 131 A HN 0.726 nan 8.150 nan 0.000 0.408 132 T N -0.058 114.494 114.554 -0.004 0.000 2.868 132 T HA 0.712 5.061 4.350 -0.001 0.000 0.306 132 T C -0.016 174.679 174.700 -0.009 0.000 1.224 132 T CA 0.336 62.433 62.100 -0.005 0.000 1.012 132 T CB 1.450 70.316 68.868 -0.004 0.000 1.221 132 T HN 1.529 nan 8.240 nan 0.000 0.499 133 T N -0.563 113.986 114.554 -0.009 0.000 2.910 133 T HA 0.549 4.898 4.350 -0.001 0.000 0.279 133 T C 0.907 175.593 174.700 -0.023 0.000 0.989 133 T CA 0.045 62.137 62.100 -0.013 0.000 0.968 133 T CB 1.016 69.882 68.868 -0.003 0.000 1.135 133 T HN 0.732 nan 8.240 nan 0.000 0.562 134 T N -2.117 112.416 114.554 -0.034 0.000 3.266 134 T HA 0.311 4.660 4.350 -0.001 0.000 0.278 134 T C 0.027 174.711 174.700 -0.025 0.000 1.010 134 T CA -0.580 61.495 62.100 -0.041 0.000 0.909 134 T CB -0.732 68.090 68.868 -0.077 0.000 1.122 134 T HN 0.819 nan 8.240 nan 0.000 0.536 135 E N 2.178 122.370 120.200 -0.013 0.000 2.297 135 E HA -0.221 4.128 4.350 -0.001 0.000 0.228 135 E C -0.133 176.466 176.600 -0.001 0.000 1.213 135 E CA 0.316 56.714 56.400 -0.004 0.000 0.712 135 E CB -1.128 28.569 29.700 -0.005 0.000 1.202 135 E HN 0.489 nan 8.360 nan 0.000 0.376 136 K N -2.772 117.629 120.400 0.002 0.000 3.500 136 K HA -0.203 4.116 4.320 -0.001 0.000 0.313 136 K C 0.278 176.882 176.600 0.007 0.000 1.338 136 K CA 1.225 57.518 56.287 0.011 0.000 0.963 136 K CB -1.712 30.798 32.500 0.017 0.000 1.267 136 K HN 0.431 nan 8.250 nan 0.000 0.448 137 L N 0.520 121.738 121.223 -0.009 0.000 2.343 137 L HA 0.589 4.929 4.340 -0.001 0.000 0.275 137 L C 1.356 178.204 176.870 -0.038 0.000 1.056 137 L CA 0.390 55.222 54.840 -0.012 0.000 0.804 137 L CB 1.521 43.572 42.059 -0.014 0.000 1.203 137 L HN 0.388 nan 8.230 nan 0.000 0.440 138 G N 1.543 110.336 108.800 -0.012 0.000 2.750 138 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.228 138 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.228 138 G C 0.117 175.019 174.900 0.003 0.000 1.367 138 G CA 0.399 45.489 45.100 -0.017 0.000 0.871 138 G HN 0.859 nan 8.290 nan 0.000 0.560 139 F N -0.555 119.424 119.950 0.049 0.000 2.234 139 F HA 0.039 4.565 4.527 -0.001 0.000 0.299 139 F C 2.700 178.539 175.800 0.065 0.000 1.087 139 F CA 2.191 60.224 58.000 0.054 0.000 1.340 139 F CB -1.107 37.919 39.000 0.043 0.000 1.031 139 F HN 0.781 nan 8.300 nan 0.000 0.500 140 T N -2.025 112.252 114.554 -0.462 0.000 2.812 140 T HA 0.069 4.419 4.350 -0.001 0.000 0.264 140 T C 2.238 176.921 174.700 -0.029 0.000 1.042 140 T CA 0.885 62.866 62.100 -0.198 0.000 1.140 140 T CB -1.377 67.295 68.868 -0.326 0.000 0.870 140 T HN 0.388 nan 8.240 nan 0.000 0.445 141 G N 1.727 110.489 108.800 -0.063 0.000 2.422 141 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.218 141 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.218 141 G C 1.697 176.626 174.900 0.049 0.000 1.146 141 G CA 0.044 45.142 45.100 -0.004 0.000 0.769 141 G HN 0.551 nan 8.290 nan 0.000 0.547 142 R N 0.202 120.749 120.500 0.077 0.000 2.391 142 R HA 0.277 4.616 4.340 -0.001 0.000 0.249 142 R C 1.438 177.831 176.300 0.154 0.000 0.957 142 R CA 0.336 56.498 56.100 0.104 0.000 1.093 142 R CB 0.076 30.440 30.300 0.107 0.000 1.156 142 R HN 0.300 nan 8.270 nan 0.000 0.526 143 G N 1.775 110.696 108.800 0.203 0.000 2.221 143 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.265 143 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.265 143 G C 0.394 175.581 174.900 0.478 0.000 1.041 143 G CA 0.385 45.676 45.100 0.319 0.000 0.807 143 G HN 0.492 nan 8.290 nan 0.000 0.502 144 E N -0.750 119.701 120.200 0.418 0.000 2.447 144 E HA 0.420 4.770 4.350 -0.001 0.000 0.195 144 E C 1.396 178.192 176.600 0.326 0.000 1.028 144 E CA 0.526 57.161 56.400 0.391 0.000 0.876 144 E CB 0.514 30.381 29.700 0.279 0.000 0.885 144 E HN 0.921 nan 8.360 nan 0.000 0.500 145 G N 0.296 109.211 108.800 0.192 0.000 2.349 145 G HA2 0.430 4.389 3.960 -0.001 0.000 0.294 145 G HA3 0.430 4.389 3.960 -0.001 0.000 0.294 145 G C -1.758 172.976 174.900 -0.277 0.000 1.380 145 G CA -0.933 43.962 45.100 -0.342 0.000 0.811 145 G HN -0.009 nan 8.290 nan 0.000 0.519 146 I N 0.435 120.814 120.570 -0.318 0.000 2.608 146 I HA 0.685 4.854 4.170 -0.001 0.000 0.295 146 I C 0.330 176.400 176.117 -0.078 0.000 1.049 146 I CA -0.926 60.274 61.300 -0.166 0.000 1.063 146 I CB 2.189 40.058 38.000 -0.218 0.000 1.248 146 I HN 0.850 nan 8.210 nan 0.000 0.424 147 A N 4.274 127.055 122.820 -0.065 0.000 2.350 147 A HA 0.840 5.159 4.320 -0.001 0.000 0.318 147 A C -1.385 176.113 177.584 -0.143 0.000 1.132 147 A CA -0.493 51.467 52.037 -0.129 0.000 0.811 147 A CB 1.877 20.878 19.000 0.002 0.000 1.313 147 A HN 0.786 nan 8.150 nan 0.000 0.454 148 C N 0.598 119.753 119.300 -0.242 0.000 2.782 148 C HA 0.679 5.138 4.460 -0.001 0.000 0.328 148 C C -1.067 173.889 174.990 -0.058 0.000 1.145 148 C CA -0.473 58.474 59.018 -0.119 0.000 1.358 148 C CB 0.941 28.609 27.740 -0.120 0.000 1.841 148 C HN 0.894 nan 8.230 nan 0.000 0.477 149 E N 2.328 122.565 120.200 0.061 0.000 2.221 149 E HA 0.764 5.113 4.350 -0.001 0.000 0.268 149 E C -0.569 176.020 176.600 -0.019 0.000 0.933 149 E CA -0.366 56.087 56.400 0.089 0.000 0.809 149 E CB 2.208 32.008 29.700 0.166 0.000 1.190 149 E HN 0.897 nan 8.360 nan 0.000 0.406 150 A N 1.107 123.862 122.820 -0.109 0.000 2.594 150 A HA 0.640 4.959 4.320 -0.001 0.000 0.295 150 A C -0.933 176.589 177.584 -0.103 0.000 1.071 150 A CA -0.700 51.286 52.037 -0.085 0.000 0.685 150 A CB 1.387 20.340 19.000 -0.078 0.000 1.285 150 A HN 0.339 nan 8.150 nan 0.000 0.405 151 V N -2.052 117.846 119.914 -0.027 0.000 2.962 151 V HA 1.036 5.155 4.120 -0.001 0.000 0.313 151 V C -0.134 175.959 176.094 -0.003 0.000 1.099 151 V CA -0.372 61.934 62.300 0.011 0.000 0.971 151 V CB 1.256 33.115 31.823 0.061 0.000 1.028 151 V HN 2.380 nan 8.190 nan 0.000 0.430 152 A N 2.806 125.630 122.820 0.006 0.000 2.549 152 A HA 0.897 5.216 4.320 -0.001 0.000 0.297 152 A C -1.757 175.832 177.584 0.008 0.000 1.061 152 A CA -0.582 51.452 52.037 -0.005 0.000 0.690 152 A CB 1.879 20.868 19.000 -0.019 0.000 1.287 152 A HN 1.215 nan 8.150 nan 0.000 0.402 153 L N 1.841 123.072 121.223 0.013 0.000 2.333 153 L HA 0.708 5.047 4.340 -0.001 0.000 0.280 153 L C -0.841 176.058 176.870 0.050 0.000 1.004 153 L CA -0.238 54.619 54.840 0.028 0.000 0.820 153 L CB 1.342 43.421 42.059 0.033 0.000 1.247 153 L HN 0.700 nan 8.230 nan 0.000 0.416 154 L N 4.732 125.990 121.223 0.058 0.000 2.322 154 L HA 0.613 4.952 4.340 -0.001 0.000 0.269 154 L C -0.692 176.281 176.870 0.171 0.000 1.012 154 L CA -0.812 54.103 54.840 0.125 0.000 0.815 154 L CB 2.029 44.101 42.059 0.022 0.000 1.295 154 L HN 0.446 nan 8.230 nan 0.000 0.438 155 I N 1.160 121.869 120.570 0.232 0.000 2.441 155 I HA 0.387 4.556 4.170 -0.001 0.000 0.295 155 I C -0.203 176.058 176.117 0.239 0.000 0.994 155 I CA -0.385 61.032 61.300 0.196 0.000 1.144 155 I CB 2.025 40.105 38.000 0.134 0.000 1.314 155 I HN 0.520 nan 8.210 nan 0.000 0.445 156 K N 0.000 120.494 120.400 0.156 0.000 2.780 156 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 156 K CA 0.000 56.287 56.287 0.000 0.000 0.838 156 K CB 0.000 32.431 32.500 -0.114 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543