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 1g64_1_A DATA FIRST_RESID 28 DATA SEQUENCE RGIIIVFTGN GKGKTTAAFG TAARAVGHGK NVGVVQFIKG TWPNGERNLL DATA SEQUENCE EPHGVEFQVM ATGFTWETQN READTAACMA VWQHGKRMLA DPLLDMVVLD DATA SEQUENCE ELTYMVAYDY LPLEEVISAL NARPGHQTVI ITGRGCHRDI LDLADTVSEL DATA SEQUENCE RPVKHAFDAG VKAQMGIDY 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.317 176.300 0.028 0.000 0.893 28 R CA 0.000 56.128 56.100 0.046 0.000 0.921 28 R CB 0.000 30.315 30.300 0.025 0.000 0.687 29 G N 4.085 112.893 108.800 0.013 0.000 2.507 29 G HA2 0.539 4.499 3.960 0.000 0.000 0.271 29 G HA3 0.539 4.499 3.960 0.000 0.000 0.271 29 G C 0.202 175.089 174.900 -0.021 0.000 1.189 29 G CA -0.653 44.438 45.100 -0.015 0.000 0.859 29 G HN 0.594 nan 8.290 nan 0.000 0.542 30 I N -2.081 118.473 120.570 -0.026 0.000 3.264 30 I HA 0.705 4.875 4.170 0.000 0.000 0.309 30 I C -0.844 175.245 176.117 -0.048 0.000 1.099 30 I CA -1.564 59.715 61.300 -0.034 0.000 0.989 30 I CB 2.293 40.273 38.000 -0.034 0.000 1.250 30 I HN 0.238 nan 8.210 nan 0.000 0.478 31 I N 2.395 122.929 120.570 -0.060 0.000 2.377 31 I HA 0.466 4.636 4.170 0.000 0.000 0.293 31 I C -0.744 175.300 176.117 -0.122 0.000 0.987 31 I CA -0.418 60.836 61.300 -0.077 0.000 1.185 31 I CB 1.908 39.870 38.000 -0.062 0.000 1.341 31 I HN 0.386 nan 8.210 nan 0.000 0.455 32 I N 6.467 126.935 120.570 -0.170 0.000 2.498 32 I HA 0.451 4.622 4.170 0.000 0.000 0.290 32 I C -0.851 175.021 176.117 -0.408 0.000 1.032 32 I CA -0.740 60.370 61.300 -0.318 0.000 1.073 32 I CB 2.201 39.973 38.000 -0.379 0.000 1.251 32 I HN 0.154 nan 8.210 nan 0.000 0.426 33 V N 6.382 125.994 119.914 -0.504 0.000 2.540 33 V HA 0.451 4.571 4.120 0.000 0.000 0.302 33 V C -0.889 174.882 176.094 -0.538 0.000 1.035 33 V CA -0.612 61.446 62.300 -0.403 0.000 0.873 33 V CB 1.738 33.433 31.823 -0.214 0.000 0.992 33 V HN 0.389 nan 8.190 nan 0.000 0.428 34 F N 2.825 122.753 119.950 -0.036 0.000 2.375 34 F HA 0.664 5.191 4.527 0.000 0.000 0.361 34 F C 0.521 176.304 175.800 -0.029 0.000 1.117 34 F CA -0.191 57.793 58.000 -0.026 0.000 1.037 34 F CB 2.020 41.010 39.000 -0.018 0.000 1.192 34 F HN 0.508 nan 8.300 nan 0.000 0.452 35 T N 1.499 116.133 114.554 0.134 0.000 2.693 35 T HA 0.867 5.217 4.350 0.000 0.000 0.278 35 T C -0.302 174.435 174.700 0.062 0.000 0.994 35 T CA 0.119 62.253 62.100 0.056 0.000 1.033 35 T CB 1.484 70.340 68.868 -0.021 0.000 1.342 35 T HN 1.147 nan 8.240 nan 0.000 0.538 36 G N 0.713 109.530 108.800 0.028 0.000 2.612 36 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 36 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 36 G C 0.155 175.082 174.900 0.046 0.000 1.274 36 G CA 0.053 45.174 45.100 0.035 0.000 0.849 36 G HN 0.756 nan 8.290 nan 0.000 0.595 37 N N -0.096 118.630 118.700 0.043 0.000 2.446 37 N HA 0.104 4.844 4.740 0.000 0.000 0.179 37 N C 1.559 177.100 175.510 0.051 0.000 1.054 37 N CA 0.408 53.485 53.050 0.044 0.000 0.905 37 N CB 0.217 38.724 38.487 0.033 0.000 0.973 37 N HN 0.869 nan 8.380 nan 0.000 0.448 38 G N 1.440 110.279 108.800 0.065 0.000 2.527 38 G HA2 0.023 3.983 3.960 0.000 0.000 0.248 38 G HA3 0.023 3.983 3.960 0.000 0.000 0.248 38 G C -0.201 174.757 174.900 0.097 0.000 1.231 38 G CA -0.355 44.799 45.100 0.090 0.000 0.838 38 G HN 0.126 nan 8.290 nan 0.000 0.570 39 K N 0.092 120.578 120.400 0.143 0.000 2.451 39 K HA 0.403 4.723 4.320 0.000 0.000 0.280 39 K C 1.021 177.664 176.600 0.071 0.000 1.020 39 K CA 0.737 57.105 56.287 0.135 0.000 1.008 39 K CB 0.153 32.776 32.500 0.205 0.000 0.917 39 K HN 0.979 nan 8.250 nan 0.000 0.478 40 G N 3.380 112.206 108.800 0.043 0.000 2.559 40 G HA2 -0.145 3.815 3.960 0.000 0.000 0.202 40 G HA3 -0.145 3.815 3.960 0.000 0.000 0.202 40 G C 0.438 175.276 174.900 -0.103 0.000 0.992 40 G CA 0.027 45.113 45.100 -0.024 0.000 0.764 40 G HN 0.642 nan 8.290 nan 0.000 0.525 41 K N 0.158 120.537 120.400 -0.036 0.000 2.044 41 K HA 0.152 4.472 4.320 0.000 0.000 0.204 41 K C 2.539 179.078 176.600 -0.103 0.000 1.045 41 K CA 1.659 57.908 56.287 -0.063 0.000 0.951 41 K CB -0.306 32.261 32.500 0.110 0.000 0.738 41 K HN 0.160 nan 8.250 nan 0.000 0.443 42 T N 0.873 115.440 114.554 0.022 0.000 2.708 42 T HA -0.154 4.196 4.350 0.000 0.000 0.266 42 T C 2.010 176.754 174.700 0.072 0.000 1.037 42 T CA 2.007 64.146 62.100 0.066 0.000 1.146 42 T CB -0.550 68.437 68.868 0.198 0.000 0.865 42 T HN 0.508 nan 8.240 nan 0.000 0.435 43 T N 1.363 115.961 114.554 0.074 0.000 2.699 43 T HA -0.116 4.234 4.350 0.000 0.000 0.268 43 T C 2.214 176.887 174.700 -0.045 0.000 1.036 43 T CA 1.322 63.465 62.100 0.072 0.000 1.147 43 T CB -0.663 68.232 68.868 0.044 0.000 0.862 43 T HN 0.356 nan 8.240 nan 0.000 0.446 44 A N 1.891 124.552 122.820 -0.266 0.000 1.897 44 A HA 0.431 4.751 4.320 0.000 0.000 0.215 44 A C 2.860 180.219 177.584 -0.375 0.000 1.181 44 A CA 1.677 53.430 52.037 -0.474 0.000 0.620 44 A CB -1.377 16.968 19.000 -1.091 0.000 0.821 44 A HN 0.738 nan 8.150 nan 0.000 0.443 45 A N -0.702 121.910 122.820 -0.347 0.000 1.892 45 A HA -0.118 4.202 4.320 0.000 0.000 0.218 45 A C 2.019 179.440 177.584 -0.272 0.000 1.188 45 A CA 1.633 53.549 52.037 -0.201 0.000 0.631 45 A CB -0.898 17.925 19.000 -0.295 0.000 0.822 45 A HN 0.518 nan 8.150 nan 0.000 0.447 46 F N 0.055 120.011 119.950 0.010 0.000 2.134 46 F HA -0.096 4.431 4.527 0.000 0.000 0.299 46 F C 2.681 178.483 175.800 0.004 0.000 1.097 46 F CA 0.972 58.987 58.000 0.024 0.000 1.264 46 F CB -0.544 38.486 39.000 0.049 0.000 1.001 46 F HN 0.336 nan 8.300 nan 0.000 0.479 47 G N -1.063 107.815 108.800 0.130 0.000 2.471 47 G HA2 -0.166 3.795 3.960 0.000 0.000 0.219 47 G HA3 -0.166 3.795 3.960 0.000 0.000 0.219 47 G C 1.557 176.484 174.900 0.045 0.000 1.125 47 G CA 1.384 46.521 45.100 0.061 0.000 0.775 47 G HN 0.291 nan 8.290 nan 0.000 0.548 48 T N 1.340 115.919 114.554 0.042 0.000 2.894 48 T HA 0.192 4.542 4.350 0.000 0.000 0.258 48 T C 2.850 177.585 174.700 0.060 0.000 1.043 48 T CA 1.021 63.157 62.100 0.060 0.000 1.141 48 T CB -0.247 68.676 68.868 0.092 0.000 0.873 48 T HN 0.322 nan 8.240 nan 0.000 0.449 49 A N 1.909 124.768 122.820 0.064 0.000 1.883 49 A HA 0.057 4.378 4.320 0.000 0.000 0.217 49 A C 2.665 180.297 177.584 0.080 0.000 1.186 49 A CA 2.024 54.111 52.037 0.083 0.000 0.624 49 A CB -1.262 17.827 19.000 0.148 0.000 0.822 49 A HN 0.507 nan 8.150 nan 0.000 0.444 50 A N -0.339 122.532 122.820 0.085 0.000 1.902 50 A HA -0.195 4.126 4.320 0.000 0.000 0.217 50 A C 2.266 179.833 177.584 -0.030 0.000 1.181 50 A CA 1.908 53.955 52.037 0.017 0.000 0.623 50 A CB -0.555 18.453 19.000 0.012 0.000 0.818 50 A HN 0.611 nan 8.150 nan 0.000 0.443 51 R N -0.254 120.239 120.500 -0.011 0.000 2.083 51 R HA -0.128 4.212 4.340 0.000 0.000 0.237 51 R C 2.242 178.514 176.300 -0.047 0.000 1.137 51 R CA 1.683 57.755 56.100 -0.047 0.000 0.951 51 R CB -0.475 29.834 30.300 0.015 0.000 0.851 51 R HN 0.408 nan 8.270 nan 0.000 0.434 52 A N 0.369 123.210 122.820 0.035 0.000 1.930 52 A HA -0.070 4.250 4.320 0.000 0.000 0.217 52 A C 2.288 179.904 177.584 0.053 0.000 1.175 52 A CA 1.440 53.524 52.037 0.079 0.000 0.627 52 A CB -0.443 18.605 19.000 0.080 0.000 0.815 52 A HN 0.251 nan 8.150 nan 0.000 0.443 53 V N -0.115 119.810 119.914 0.018 0.000 2.407 53 V HA -0.165 3.956 4.120 0.000 0.000 0.248 53 V C 2.698 178.779 176.094 -0.021 0.000 1.055 53 V CA 1.873 64.180 62.300 0.012 0.000 1.049 53 V CB -1.186 30.629 31.823 -0.014 0.000 0.662 53 V HN 0.619 nan 8.190 nan 0.000 0.455 54 G N -1.806 106.936 108.800 -0.097 0.000 2.586 54 G HA2 -0.208 3.753 3.960 0.000 0.000 0.215 54 G HA3 -0.208 3.753 3.960 0.000 0.000 0.215 54 G C 1.015 175.791 174.900 -0.206 0.000 1.128 54 G CA 0.493 45.493 45.100 -0.166 0.000 0.774 54 G HN 0.683 nan 8.290 nan 0.000 0.543 55 H N -1.276 117.809 119.070 0.025 0.000 2.505 55 H HA 0.353 4.909 4.556 0.000 0.000 0.286 55 H C 1.791 177.138 175.328 0.031 0.000 1.072 55 H CA -0.103 55.961 56.048 0.027 0.000 1.141 55 H CB 0.669 30.447 29.762 0.026 0.000 1.550 55 H HN 0.300 nan 8.280 nan 0.000 0.547 56 G N 1.302 110.176 108.800 0.124 0.000 2.155 56 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 56 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 56 G C 0.172 175.126 174.900 0.089 0.000 0.983 56 G CA -0.135 45.022 45.100 0.094 0.000 0.676 56 G HN 0.155 nan 8.290 nan 0.000 0.528 57 K N 0.243 120.703 120.400 0.100 0.000 2.168 57 K HA 0.304 4.624 4.320 0.000 0.000 0.258 57 K C 0.128 176.775 176.600 0.077 0.000 1.010 57 K CA -0.594 55.748 56.287 0.090 0.000 0.929 57 K CB 0.382 32.943 32.500 0.102 0.000 0.998 57 K HN 0.151 nan 8.250 nan 0.000 0.479 58 N N 0.888 119.632 118.700 0.073 0.000 2.425 58 N HA 0.293 5.034 4.740 0.000 0.000 0.268 58 N C -0.879 174.660 175.510 0.049 0.000 0.991 58 N CA -0.341 52.747 53.050 0.063 0.000 0.931 58 N CB 1.335 39.859 38.487 0.062 0.000 1.130 58 N HN 0.131 nan 8.380 nan 0.000 0.493 59 V N -0.024 119.915 119.914 0.042 0.000 2.876 59 V HA 0.820 4.941 4.120 0.000 0.000 0.312 59 V C 0.422 176.511 176.094 -0.010 0.000 1.085 59 V CA -0.993 61.317 62.300 0.016 0.000 0.945 59 V CB 2.252 34.089 31.823 0.024 0.000 1.017 59 V HN 0.673 nan 8.190 nan 0.000 0.428 60 G N 1.227 110.000 108.800 -0.046 0.000 2.542 60 G HA2 0.694 4.654 3.960 0.000 0.000 0.311 60 G HA3 0.694 4.654 3.960 0.000 0.000 0.311 60 G C -1.599 173.208 174.900 -0.154 0.000 1.298 60 G CA -0.587 44.462 45.100 -0.085 0.000 0.973 60 G HN 0.580 nan 8.290 nan 0.000 0.487 61 V N 1.178 120.926 119.914 -0.278 0.000 2.656 61 V HA 0.636 4.756 4.120 0.000 0.000 0.307 61 V C -0.451 175.500 176.094 -0.238 0.000 1.051 61 V CA -0.750 61.343 62.300 -0.345 0.000 0.893 61 V CB 1.868 33.239 31.823 -0.753 0.000 0.999 61 V HN 0.585 nan 8.190 nan 0.000 0.426 62 V N 4.289 124.117 119.914 -0.144 0.000 2.531 62 V HA 0.492 4.612 4.120 0.000 0.000 0.301 62 V C -0.550 175.436 176.094 -0.180 0.000 1.034 62 V CA -0.573 61.616 62.300 -0.185 0.000 0.865 62 V CB 1.851 33.558 31.823 -0.193 0.000 0.995 62 V HN 0.951 nan 8.190 nan 0.000 0.424 63 Q N 3.106 122.783 119.800 -0.204 0.000 2.331 63 Q HA 0.494 4.834 4.340 0.000 0.000 0.267 63 Q C -0.544 175.316 176.000 -0.233 0.000 1.006 63 Q CA -0.468 55.302 55.803 -0.055 0.000 0.818 63 Q CB 2.073 30.893 28.738 0.138 0.000 1.276 63 Q HN 0.735 nan 8.270 nan 0.000 0.450 64 F N 1.260 121.262 119.950 0.087 0.000 2.765 64 F HA 0.280 4.807 4.527 0.000 0.000 0.302 64 F C 0.369 176.130 175.800 -0.065 0.000 1.111 64 F CA 0.277 58.284 58.000 0.011 0.000 1.359 64 F CB 0.629 39.641 39.000 0.020 0.000 1.097 64 F HN 0.326 nan 8.300 nan 0.000 0.577 65 I N 0.115 120.762 120.570 0.130 0.000 2.533 65 I HA 0.196 4.366 4.170 0.000 0.000 0.290 65 I C -0.278 175.882 176.117 0.073 0.000 1.056 65 I CA -1.035 60.317 61.300 0.087 0.000 1.057 65 I CB 2.281 40.380 38.000 0.166 0.000 1.240 65 I HN -0.265 nan 8.210 nan 0.000 0.423 66 K N 4.805 125.233 120.400 0.047 0.000 2.219 66 K HA 0.347 4.667 4.320 0.000 0.000 0.280 66 K C 0.366 176.982 176.600 0.027 0.000 1.104 66 K CA -0.214 56.098 56.287 0.042 0.000 0.925 66 K CB 0.566 33.082 32.500 0.027 0.000 1.261 66 K HN 0.847 nan 8.250 nan 0.000 0.445 67 G N 1.970 110.791 108.800 0.035 0.000 2.630 67 G HA2 -0.081 3.879 3.960 0.000 0.000 0.236 67 G HA3 -0.081 3.879 3.960 0.000 0.000 0.236 67 G C 0.669 175.500 174.900 -0.115 0.000 1.248 67 G CA -0.412 44.685 45.100 -0.005 0.000 0.844 67 G HN 0.645 nan 8.290 nan 0.000 0.588 68 T N 0.376 114.738 114.554 -0.320 0.000 2.894 68 T HA 0.015 4.365 4.350 0.000 0.000 0.258 68 T C 0.845 175.316 174.700 -0.382 0.000 1.043 68 T CA 0.493 62.301 62.100 -0.487 0.000 1.141 68 T CB -0.028 68.220 68.868 -1.034 0.000 0.873 68 T HN 0.453 nan 8.240 nan 0.000 0.449 69 W N 2.250 123.471 121.300 -0.132 0.000 1.992 69 W HA 0.320 4.981 4.660 0.000 0.000 0.360 69 W C -2.226 174.283 176.519 -0.018 0.000 1.369 69 W CA -2.360 54.916 57.345 -0.114 0.000 1.403 69 W CB -1.011 28.288 29.460 -0.268 0.000 1.215 69 W HN 0.025 nan 8.180 nan 0.000 0.643 70 P HA 0.026 nan 4.420 nan 0.000 0.275 70 P C -0.172 177.219 177.300 0.151 0.000 1.228 70 P CA -0.298 62.901 63.100 0.164 0.000 0.786 70 P CB 0.555 32.328 31.700 0.121 0.000 0.927 71 N N 1.160 119.884 118.700 0.039 0.000 2.767 71 N HA 0.103 4.843 4.740 0.000 0.000 0.238 71 N C 1.540 176.983 175.510 -0.113 0.000 1.083 71 N CA -0.008 53.027 53.050 -0.024 0.000 0.964 71 N CB -0.066 38.364 38.487 -0.094 0.000 1.252 71 N HN 0.503 nan 8.380 nan 0.000 0.512 72 G N 2.330 111.089 108.800 -0.070 0.000 2.505 72 G HA2 -0.306 3.654 3.960 0.000 0.000 0.220 72 G HA3 -0.306 3.654 3.960 0.000 0.000 0.220 72 G C 1.192 175.981 174.900 -0.185 0.000 1.145 72 G CA 0.908 45.943 45.100 -0.108 0.000 0.761 72 G HN 0.529 nan 8.290 nan 0.000 0.571 73 E N -0.247 119.789 120.200 -0.272 0.000 2.077 73 E HA -0.032 4.318 4.350 0.000 0.000 0.193 73 E C 2.445 178.808 176.600 -0.395 0.000 0.989 73 E CA 0.867 57.022 56.400 -0.409 0.000 0.800 73 E CB -0.218 28.895 29.700 -0.980 0.000 0.746 73 E HN 0.425 nan 8.360 nan 0.000 0.452 74 R N 0.589 120.730 120.500 -0.598 0.000 2.070 74 R HA -0.141 4.199 4.340 0.000 0.000 0.232 74 R C 1.839 177.819 176.300 -0.533 0.000 1.138 74 R CA 1.563 57.003 56.100 -1.099 0.000 0.936 74 R CB -0.173 29.483 30.300 -1.073 0.000 0.839 74 R HN 0.145 nan 8.270 nan 0.000 0.429 75 N N 0.816 119.324 118.700 -0.320 0.000 2.096 75 N HA -0.237 4.503 4.740 0.000 0.000 0.195 75 N C 1.527 176.977 175.510 -0.100 0.000 1.017 75 N CA 1.219 54.167 53.050 -0.171 0.000 0.870 75 N CB -0.352 38.068 38.487 -0.112 0.000 1.024 75 N HN 0.243 nan 8.380 nan 0.000 0.434 76 L N 0.214 121.384 121.223 -0.087 0.000 2.162 76 L HA 0.111 4.452 4.340 0.000 0.000 0.205 76 L C 1.740 178.680 176.870 0.117 0.000 1.086 76 L CA 1.042 55.888 54.840 0.010 0.000 0.778 76 L CB -0.487 41.550 42.059 -0.037 0.000 0.928 76 L HN 0.122 nan 8.230 nan 0.000 0.446 77 L N -0.783 120.480 121.223 0.066 0.000 2.298 77 L HA -0.024 4.316 4.340 0.000 0.000 0.209 77 L C 2.365 179.388 176.870 0.255 0.000 1.084 77 L CA 0.282 55.236 54.840 0.190 0.000 0.816 77 L CB -0.199 42.027 42.059 0.279 0.000 0.967 77 L HN 0.235 nan 8.230 nan 0.000 0.460 78 E N 0.841 121.108 120.200 0.111 0.000 2.097 78 E HA -0.229 4.121 4.350 0.000 0.000 0.196 78 E C -0.664 175.993 176.600 0.095 0.000 1.000 78 E CA 1.502 57.963 56.400 0.103 0.000 0.804 78 E CB -0.486 29.169 29.700 -0.076 0.000 0.740 78 E HN 0.321 nan 8.360 nan 0.000 0.454 79 P HA -0.115 nan 4.420 nan 0.000 0.218 79 P C 0.232 177.501 177.300 -0.051 0.000 1.149 79 P CA 1.290 64.378 63.100 -0.021 0.000 0.817 79 P CB -0.058 31.593 31.700 -0.083 0.000 0.785 80 H N -1.966 117.124 119.070 0.033 0.000 2.556 80 H HA 0.299 4.856 4.556 0.000 0.000 0.268 80 H C 1.458 176.816 175.328 0.050 0.000 0.996 80 H CA 1.094 57.165 56.048 0.039 0.000 1.157 80 H CB -0.554 29.234 29.762 0.043 0.000 1.355 80 H HN 0.162 nan 8.280 nan 0.000 0.597 81 G N -0.559 108.330 108.800 0.148 0.000 2.192 81 G HA2 -0.229 3.731 3.960 0.000 0.000 0.193 81 G HA3 -0.229 3.731 3.960 0.000 0.000 0.193 81 G C -0.228 174.753 174.900 0.135 0.000 0.999 81 G CA 0.009 45.179 45.100 0.117 0.000 0.659 81 G HN 0.199 nan 8.290 nan 0.000 0.503 82 V N 1.709 121.738 119.914 0.191 0.000 2.364 82 V HA 0.451 4.571 4.120 0.000 0.000 0.272 82 V C 0.695 176.943 176.094 0.256 0.000 1.036 82 V CA -0.544 61.879 62.300 0.206 0.000 0.880 82 V CB 1.590 33.559 31.823 0.243 0.000 0.991 82 V HN 0.417 nan 8.190 nan 0.000 0.460 83 E N 3.791 124.068 120.200 0.128 0.000 2.338 83 E HA 0.325 4.676 4.350 0.000 0.000 0.272 83 E C -1.565 175.103 176.600 0.113 0.000 1.029 83 E CA -0.293 56.178 56.400 0.117 0.000 0.872 83 E CB 0.623 30.340 29.700 0.028 0.000 1.015 83 E HN 0.499 nan 8.360 nan 0.000 0.417 84 F N 2.712 122.641 119.950 -0.035 0.000 2.518 84 F HA 0.263 4.790 4.527 0.000 0.000 0.323 84 F C -0.211 175.525 175.800 -0.107 0.000 1.129 84 F CA -0.757 57.222 58.000 -0.035 0.000 0.920 84 F CB 1.973 40.967 39.000 -0.010 0.000 1.160 84 F HN 0.290 nan 8.300 nan 0.000 0.440 85 Q N 3.580 123.372 119.800 -0.013 0.000 2.327 85 Q HA 0.572 4.912 4.340 0.000 0.000 0.270 85 Q C -0.790 175.169 176.000 -0.069 0.000 1.022 85 Q CA -0.527 55.195 55.803 -0.135 0.000 0.773 85 Q CB 2.726 31.259 28.738 -0.342 0.000 1.251 85 Q HN 0.423 nan 8.270 nan 0.000 0.457 86 V N 2.368 122.265 119.914 -0.028 0.000 2.975 86 V HA 0.462 4.582 4.120 0.000 0.000 0.318 86 V C 0.244 176.313 176.094 -0.041 0.000 1.077 86 V CA -1.051 61.238 62.300 -0.019 0.000 1.000 86 V CB 1.733 33.582 31.823 0.045 0.000 1.066 86 V HN 0.796 nan 8.190 nan 0.000 0.452 87 M N 2.978 122.545 119.600 -0.056 0.000 2.233 87 M HA 0.591 5.072 4.480 0.000 0.000 0.350 87 M C 0.227 176.530 176.300 0.005 0.000 1.176 87 M CA 0.269 55.544 55.300 -0.042 0.000 1.150 87 M CB 0.470 33.018 32.600 -0.087 0.000 1.530 87 M HN 0.859 nan 8.290 nan 0.000 0.459 88 A N 3.770 126.610 122.820 0.034 0.000 2.507 88 A HA 0.313 4.634 4.320 0.000 0.000 0.235 88 A C 0.431 178.043 177.584 0.048 0.000 1.070 88 A CA -0.011 52.051 52.037 0.042 0.000 0.768 88 A CB -0.394 18.636 19.000 0.050 0.000 1.011 88 A HN 0.910 nan 8.150 nan 0.000 0.502 89 T N 0.074 114.649 114.554 0.035 0.000 2.802 89 T HA 0.446 4.796 4.350 0.000 0.000 0.305 89 T C 1.415 176.143 174.700 0.046 0.000 1.053 89 T CA 1.466 63.587 62.100 0.034 0.000 1.058 89 T CB 0.295 69.170 68.868 0.013 0.000 0.988 89 T HN 2.227 nan 8.240 nan 0.000 0.539 90 G N 2.107 110.939 108.800 0.052 0.000 2.147 90 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 90 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 90 G C 0.083 175.009 174.900 0.042 0.000 1.005 90 G CA -0.006 45.118 45.100 0.041 0.000 0.713 90 G HN 0.742 nan 8.290 nan 0.000 0.515 91 F N 2.441 122.323 119.950 -0.113 0.000 2.571 91 F HA 0.365 4.892 4.527 0.000 0.000 0.384 91 F C 2.033 177.688 175.800 -0.242 0.000 1.058 91 F CA 1.294 59.134 58.000 -0.267 0.000 1.200 91 F CB 0.874 39.623 39.000 -0.418 0.000 1.077 91 F HN 0.229 nan 8.300 nan 0.000 0.558 92 T N 1.600 115.830 114.554 -0.538 0.000 2.812 92 T HA -0.174 4.177 4.350 0.000 0.000 0.264 92 T C 0.852 175.586 174.700 0.058 0.000 1.042 92 T CA 1.210 63.190 62.100 -0.200 0.000 1.140 92 T CB -0.598 68.154 68.868 -0.194 0.000 0.870 92 T HN 0.868 nan 8.240 nan 0.000 0.445 93 W N 1.694 122.890 121.300 -0.172 0.000 2.829 93 W HA -0.139 4.522 4.660 0.001 0.000 0.293 93 W C -0.436 176.100 176.519 0.030 0.000 1.133 93 W CA 0.079 57.490 57.345 0.109 0.000 0.572 93 W CB -2.352 27.199 29.460 0.151 0.000 2.175 93 W HN 0.432 nan 8.180 nan 0.000 1.311 94 E N -0.697 119.544 120.200 0.068 0.000 2.179 94 E HA 0.435 4.785 4.350 0.000 0.000 0.275 94 E C 1.094 177.702 176.600 0.014 0.000 0.945 94 E CA -0.048 56.379 56.400 0.046 0.000 0.792 94 E CB 1.245 30.958 29.700 0.022 0.000 1.125 94 E HN -0.085 nan 8.360 nan 0.000 0.397 95 T N 2.145 116.701 114.554 0.004 0.000 2.597 95 T HA -0.322 4.028 4.350 0.000 0.000 0.267 95 T C 1.606 176.293 174.700 -0.023 0.000 1.053 95 T CA 2.111 64.200 62.100 -0.020 0.000 1.165 95 T CB -0.322 68.529 68.868 -0.028 0.000 0.863 95 T HN 0.563 nan 8.240 nan 0.000 0.427 96 Q N 1.518 121.305 119.800 -0.022 0.000 2.096 96 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 96 Q C 1.826 177.807 176.000 -0.032 0.000 0.982 96 Q CA 1.208 56.997 55.803 -0.024 0.000 0.850 96 Q CB -0.359 28.365 28.738 -0.022 0.000 0.901 96 Q HN 0.388 nan 8.270 nan 0.000 0.422 97 N N 0.641 119.314 118.700 -0.046 0.000 2.515 97 N HA 0.028 4.769 4.740 0.000 0.000 0.191 97 N C 0.920 176.383 175.510 -0.078 0.000 1.182 97 N CA 0.284 53.288 53.050 -0.076 0.000 0.879 97 N CB 0.054 38.472 38.487 -0.115 0.000 0.984 97 N HN 0.285 nan 8.380 nan 0.000 0.453 98 R N 0.728 121.215 120.500 -0.021 0.000 2.159 98 R HA -0.140 4.200 4.340 0.000 0.000 0.237 98 R C 1.855 178.187 176.300 0.052 0.000 1.131 98 R CA 1.002 57.135 56.100 0.054 0.000 0.982 98 R CB 0.024 30.329 30.300 0.009 0.000 0.868 98 R HN 0.447 nan 8.270 nan 0.000 0.453 99 E N 0.557 120.760 120.200 0.004 0.000 2.028 99 E HA -0.168 4.182 4.350 0.000 0.000 0.190 99 E C 1.955 178.555 176.600 -0.001 0.000 0.984 99 E CA 1.031 57.438 56.400 0.011 0.000 0.800 99 E CB -0.025 29.675 29.700 -0.001 0.000 0.758 99 E HN 0.332 nan 8.360 nan 0.000 0.448 100 A N 1.660 124.453 122.820 -0.044 0.000 1.841 100 A HA -0.259 4.061 4.320 0.000 0.000 0.216 100 A C 1.919 179.442 177.584 -0.102 0.000 1.199 100 A CA 2.091 54.087 52.037 -0.068 0.000 0.621 100 A CB -1.029 17.909 19.000 -0.104 0.000 0.835 100 A HN 0.326 nan 8.150 nan 0.000 0.445 101 D N -0.945 119.310 120.400 -0.242 0.000 2.220 101 D HA -0.133 4.508 4.640 0.000 0.000 0.198 101 D C 1.930 178.149 176.300 -0.135 0.000 1.001 101 D CA 1.916 55.596 54.000 -0.532 0.000 0.875 101 D CB -0.438 39.842 40.800 -0.867 0.000 0.921 101 D HN 0.470 nan 8.370 nan 0.000 0.454 102 T N -0.356 114.239 114.554 0.069 0.000 2.894 102 T HA 0.048 4.399 4.350 0.000 0.000 0.258 102 T C 1.948 176.738 174.700 0.150 0.000 1.043 102 T CA 1.048 63.273 62.100 0.208 0.000 1.141 102 T CB -0.169 68.820 68.868 0.201 0.000 0.873 102 T HN 0.187 nan 8.240 nan 0.000 0.449 103 A N 1.778 124.653 122.820 0.092 0.000 1.892 103 A HA 0.010 4.330 4.320 0.000 0.000 0.218 103 A C 2.624 180.268 177.584 0.099 0.000 1.188 103 A CA 2.095 54.181 52.037 0.081 0.000 0.631 103 A CB -1.228 17.799 19.000 0.045 0.000 0.822 103 A HN 0.505 nan 8.150 nan 0.000 0.447 104 A N -1.285 121.592 122.820 0.095 0.000 1.940 104 A HA -0.239 4.081 4.320 0.000 0.000 0.219 104 A C 2.433 180.112 177.584 0.159 0.000 1.176 104 A CA 1.909 54.016 52.037 0.117 0.000 0.631 104 A CB -1.380 17.699 19.000 0.132 0.000 0.814 104 A HN 0.888 nan 8.150 nan 0.000 0.446 105 C N -0.889 118.530 119.300 0.197 0.000 2.466 105 C HA -0.001 4.459 4.460 0.000 0.000 0.278 105 C C 2.686 177.853 174.990 0.296 0.000 1.288 105 C CA 1.376 60.538 59.018 0.239 0.000 1.722 105 C CB -0.994 26.873 27.740 0.213 0.000 2.017 105 C HN 0.583 nan 8.230 nan 0.000 0.488 106 M N 1.199 120.941 119.600 0.237 0.000 2.296 106 M HA -0.020 4.461 4.480 0.000 0.000 0.265 106 M C 2.378 178.810 176.300 0.220 0.000 1.064 106 M CA 1.683 57.139 55.300 0.261 0.000 1.109 106 M CB -1.588 31.125 32.600 0.187 0.000 1.396 106 M HN 0.589 nan 8.290 nan 0.000 0.430 107 A N 0.198 123.107 122.820 0.149 0.000 1.929 107 A HA -0.022 4.298 4.320 0.000 0.000 0.216 107 A C 2.312 179.936 177.584 0.065 0.000 1.176 107 A CA 1.443 53.521 52.037 0.069 0.000 0.628 107 A CB -0.733 18.304 19.000 0.062 0.000 0.816 107 A HN 0.322 nan 8.150 nan 0.000 0.444 108 V N -1.818 118.189 119.914 0.155 0.000 2.379 108 V HA -0.244 3.876 4.120 0.000 0.000 0.245 108 V C 2.260 178.473 176.094 0.198 0.000 1.044 108 V CA 1.317 63.701 62.300 0.141 0.000 1.036 108 V CB -1.492 30.319 31.823 -0.020 0.000 0.664 108 V HN 0.835 nan 8.190 nan 0.000 0.453 109 W N 1.025 122.438 121.300 0.187 0.000 2.361 109 W HA -0.254 4.406 4.660 0.001 0.000 0.270 109 W C 2.158 178.734 176.519 0.095 0.000 1.210 109 W CA 1.675 59.159 57.345 0.233 0.000 1.174 109 W CB 0.023 29.617 29.460 0.224 0.000 1.131 109 W HN 0.328 nan 8.180 nan 0.000 0.575 110 Q N -0.547 119.146 119.800 -0.180 0.000 2.020 110 Q HA -0.168 4.172 4.340 0.000 0.000 0.198 110 Q C 2.076 177.863 176.000 -0.356 0.000 0.974 110 Q CA 1.535 57.129 55.803 -0.348 0.000 0.829 110 Q CB -1.299 27.253 28.738 -0.311 0.000 0.894 110 Q HN 0.452 nan 8.270 nan 0.000 0.433 111 H N -0.645 118.332 119.070 -0.155 0.000 2.387 111 H HA -0.057 4.499 4.556 0.000 0.000 0.299 111 H C 1.927 177.143 175.328 -0.188 0.000 1.099 111 H CA 1.423 57.390 56.048 -0.136 0.000 1.315 111 H CB -0.467 29.240 29.762 -0.093 0.000 1.380 111 H HN 0.382 nan 8.280 nan 0.000 0.513 112 G N 0.792 109.517 108.800 -0.125 0.000 2.418 112 G HA2 -0.245 3.716 3.960 0.000 0.000 0.217 112 G HA3 -0.245 3.716 3.960 0.000 0.000 0.217 112 G C 1.895 176.492 174.900 -0.504 0.000 1.158 112 G CA 0.627 45.595 45.100 -0.221 0.000 0.771 112 G HN 0.316 nan 8.290 nan 0.000 0.545 113 K N -0.169 119.759 120.400 -0.786 0.000 2.026 113 K HA -0.034 4.286 4.320 0.000 0.000 0.208 113 K C 2.561 178.984 176.600 -0.294 0.000 1.048 113 K CA 1.135 57.042 56.287 -0.633 0.000 0.929 113 K CB -0.163 31.948 32.500 -0.648 0.000 0.713 113 K HN 0.194 nan 8.250 nan 0.000 0.439 114 R N 0.766 121.130 120.500 -0.225 0.000 2.080 114 R HA -0.139 4.201 4.340 0.000 0.000 0.236 114 R C 2.165 178.415 176.300 -0.083 0.000 1.137 114 R CA 1.967 57.998 56.100 -0.115 0.000 0.943 114 R CB -0.146 30.117 30.300 -0.062 0.000 0.846 114 R HN 0.172 nan 8.270 nan 0.000 0.431 115 M N 0.402 119.954 119.600 -0.081 0.000 2.213 115 M HA -0.134 4.346 4.480 0.000 0.000 0.263 115 M C 1.967 178.230 176.300 -0.061 0.000 1.062 115 M CA 1.342 56.609 55.300 -0.055 0.000 1.105 115 M CB -0.128 32.446 32.600 -0.043 0.000 1.385 115 M HN 0.169 nan 8.290 nan 0.000 0.417 116 L N -0.278 120.894 121.223 -0.084 0.000 2.610 116 L HA 0.026 4.366 4.340 0.000 0.000 0.232 116 L C 2.054 178.888 176.870 -0.059 0.000 1.149 116 L CA 0.102 54.903 54.840 -0.064 0.000 0.872 116 L CB -0.399 41.629 42.059 -0.052 0.000 0.992 116 L HN 0.240 nan 8.230 nan 0.000 0.447 117 A N -2.156 120.627 122.820 -0.062 0.000 2.469 117 A HA 0.085 4.406 4.320 0.000 0.000 0.245 117 A C 0.291 177.860 177.584 -0.025 0.000 1.221 117 A CA -0.235 51.777 52.037 -0.043 0.000 0.946 117 A CB 0.127 19.097 19.000 -0.050 0.000 1.049 117 A HN 0.158 nan 8.150 nan 0.000 0.529 118 D N 0.640 121.024 120.400 -0.026 0.000 2.313 118 D HA 0.352 4.992 4.640 0.000 0.000 0.239 118 D C -2.100 174.207 176.300 0.011 0.000 1.142 118 D CA -1.949 52.049 54.000 -0.004 0.000 0.847 118 D CB 1.668 42.465 40.800 -0.004 0.000 1.082 118 D HN 0.009 nan 8.370 nan 0.000 0.480 119 P HA 0.102 nan 4.420 nan 0.000 0.245 119 P C 0.943 178.362 177.300 0.198 0.000 1.206 119 P CA 0.458 63.639 63.100 0.135 0.000 0.781 119 P CB 0.287 32.061 31.700 0.124 0.000 0.994 120 L N -2.204 119.088 121.223 0.115 0.000 2.607 120 L HA 0.159 4.499 4.340 0.000 0.000 0.228 120 L C 0.374 177.310 176.870 0.111 0.000 1.123 120 L CA -0.215 54.693 54.840 0.113 0.000 0.890 120 L CB -0.115 41.981 42.059 0.062 0.000 1.103 120 L HN -0.065 nan 8.230 nan 0.000 0.468 121 L N 1.172 122.442 121.223 0.078 0.000 2.260 121 L HA 0.167 4.508 4.340 0.000 0.000 0.289 121 L C 0.961 177.842 176.870 0.018 0.000 1.057 121 L CA 0.441 55.303 54.840 0.036 0.000 0.811 121 L CB 0.733 42.790 42.059 -0.004 0.000 1.184 121 L HN 0.046 nan 8.230 nan 0.000 0.429 122 D N 3.618 124.049 120.400 0.051 0.000 2.249 122 D HA 0.004 4.644 4.640 0.000 0.000 0.205 122 D C 0.584 176.880 176.300 -0.008 0.000 0.962 122 D CA 0.844 54.873 54.000 0.047 0.000 0.860 122 D CB 0.686 41.544 40.800 0.098 0.000 0.955 122 D HN 0.411 nan 8.370 nan 0.000 0.505 123 M N 0.717 120.314 119.600 -0.005 0.000 2.413 123 M HA 0.299 4.779 4.480 0.000 0.000 0.287 123 M C -2.342 173.943 176.300 -0.025 0.000 1.186 123 M CA -0.534 54.757 55.300 -0.015 0.000 0.927 123 M CB 2.744 35.348 32.600 0.007 0.000 1.715 123 M HN -0.396 nan 8.290 nan 0.000 0.478 124 V N 3.932 123.827 119.914 -0.032 0.000 2.604 124 V HA 0.630 4.750 4.120 0.000 0.000 0.305 124 V C -0.742 175.331 176.094 -0.035 0.000 1.043 124 V CA -0.777 61.503 62.300 -0.033 0.000 0.888 124 V CB 1.807 33.620 31.823 -0.015 0.000 0.995 124 V HN 0.687 nan 8.190 nan 0.000 0.429 125 V N 5.896 125.771 119.914 -0.064 0.000 2.398 125 V HA 0.471 4.592 4.120 0.000 0.000 0.286 125 V C -0.254 175.842 176.094 0.002 0.000 1.026 125 V CA -0.398 61.851 62.300 -0.085 0.000 0.868 125 V CB 1.664 33.347 31.823 -0.233 0.000 0.982 125 V HN 0.689 nan 8.190 nan 0.000 0.443 126 L N 3.954 125.227 121.223 0.084 0.000 2.435 126 L HA 0.421 4.761 4.340 0.000 0.000 0.253 126 L C -0.281 176.760 176.870 0.284 0.000 1.087 126 L CA -0.400 54.602 54.840 0.269 0.000 0.950 126 L CB 0.954 43.209 42.059 0.325 0.000 1.304 126 L HN 0.554 nan 8.230 nan 0.000 0.453 127 D N 2.647 123.205 120.400 0.263 0.000 2.358 127 D HA 0.104 4.744 4.640 0.000 0.000 0.258 127 D C 0.401 176.948 176.300 0.411 0.000 1.223 127 D CA 0.507 54.659 54.000 0.253 0.000 0.886 127 D CB 0.516 41.431 40.800 0.192 0.000 1.120 127 D HN 0.473 nan 8.370 nan 0.000 0.482 128 E N 1.263 121.643 120.200 0.299 0.000 2.553 128 E HA -0.236 4.114 4.350 0.000 0.000 0.264 128 E C 0.753 177.479 176.600 0.209 0.000 1.068 128 E CA -0.111 56.484 56.400 0.325 0.000 0.774 128 E CB -1.015 28.946 29.700 0.435 0.000 1.349 128 E HN 0.414 nan 8.360 nan 0.000 0.404 129 L N 0.460 121.673 121.223 -0.018 0.000 2.083 129 L HA -0.174 4.166 4.340 0.000 0.000 0.209 129 L C 2.620 179.307 176.870 -0.306 0.000 1.083 129 L CA 2.832 57.424 54.840 -0.413 0.000 0.752 129 L CB -1.075 40.780 42.059 -0.340 0.000 0.899 129 L HN 0.558 nan 8.230 nan 0.000 0.433 130 T N -2.278 112.118 114.554 -0.263 0.000 2.624 130 T HA -0.378 3.972 4.350 0.000 0.000 0.266 130 T C 1.825 176.281 174.700 -0.407 0.000 1.050 130 T CA 2.403 64.272 62.100 -0.385 0.000 1.163 130 T CB -1.371 67.165 68.868 -0.553 0.000 0.861 130 T HN 0.489 nan 8.240 nan 0.000 0.443 131 Y N 0.713 120.938 120.300 -0.125 0.000 2.509 131 Y HA 0.216 4.766 4.550 0.000 0.000 0.293 131 Y C 2.827 178.680 175.900 -0.077 0.000 1.133 131 Y CA 0.345 58.344 58.100 -0.167 0.000 1.283 131 Y CB -0.515 38.024 38.460 0.132 0.000 1.001 131 Y HN 0.135 nan 8.280 nan 0.000 0.555 132 M N -0.916 118.703 119.600 0.033 0.000 2.156 132 M HA -0.139 4.341 4.480 0.000 0.000 0.264 132 M C 2.137 178.415 176.300 -0.037 0.000 1.067 132 M CA 1.028 56.338 55.300 0.016 0.000 1.131 132 M CB -0.962 31.469 32.600 -0.281 0.000 1.368 132 M HN 0.183 nan 8.290 nan 0.000 0.416 133 V N 0.539 120.343 119.914 -0.183 0.000 2.307 133 V HA -0.181 3.939 4.120 0.000 0.000 0.245 133 V C 2.692 178.715 176.094 -0.118 0.000 1.045 133 V CA 1.699 63.888 62.300 -0.186 0.000 1.024 133 V CB -1.233 30.447 31.823 -0.238 0.000 0.651 133 V HN 0.467 nan 8.190 nan 0.000 0.449 134 A N -0.907 121.809 122.820 -0.174 0.000 1.948 134 A HA -0.232 4.089 4.320 0.000 0.000 0.220 134 A C 1.818 179.324 177.584 -0.130 0.000 1.177 134 A CA 2.001 53.902 52.037 -0.227 0.000 0.636 134 A CB -0.618 18.098 19.000 -0.475 0.000 0.815 134 A HN 0.639 nan 8.150 nan 0.000 0.449 135 Y N -0.609 119.745 120.300 0.090 0.000 2.524 135 Y HA 0.217 4.767 4.550 0.000 0.000 0.266 135 Y C 0.420 176.152 175.900 -0.281 0.000 1.180 135 Y CA -0.727 57.345 58.100 -0.046 0.000 1.244 135 Y CB -0.116 38.364 38.460 0.033 0.000 1.125 135 Y HN 0.414 nan 8.280 nan 0.000 0.524 136 D N -2.175 118.210 120.400 -0.024 0.000 3.028 136 D HA -0.285 4.355 4.640 0.000 0.000 0.207 136 D C 0.860 177.110 176.300 -0.083 0.000 1.100 136 D CA 0.958 54.908 54.000 -0.084 0.000 0.995 136 D CB -1.362 39.386 40.800 -0.087 0.000 1.108 136 D HN 0.446 nan 8.370 nan 0.000 0.421 137 Y N -0.166 120.179 120.300 0.074 0.000 2.242 137 Y HA -0.001 4.550 4.550 0.000 0.000 0.291 137 Y C 1.536 177.424 175.900 -0.020 0.000 1.137 137 Y CA 0.540 58.678 58.100 0.064 0.000 1.181 137 Y CB 0.238 38.783 38.460 0.142 0.000 0.989 137 Y HN 0.075 nan 8.280 nan 0.000 0.527 138 L N 1.933 123.172 121.223 0.025 0.000 2.342 138 L HA 0.507 4.847 4.340 0.000 0.000 0.276 138 L C -2.916 173.809 176.870 -0.241 0.000 0.997 138 L CA -2.874 51.855 54.840 -0.185 0.000 0.838 138 L CB 0.973 42.783 42.059 -0.415 0.000 1.224 138 L HN -0.294 nan 8.230 nan 0.000 0.416 139 P HA -0.016 nan 4.420 nan 0.000 0.260 139 P C 0.958 178.109 177.300 -0.249 0.000 1.185 139 P CA -0.002 62.991 63.100 -0.179 0.000 0.763 139 P CB 0.586 32.226 31.700 -0.100 0.000 0.776 140 L N 3.807 124.882 121.223 -0.247 0.000 2.089 140 L HA -0.247 4.094 4.340 0.000 0.000 0.213 140 L C 2.151 178.885 176.870 -0.226 0.000 1.079 140 L CA 2.012 56.673 54.840 -0.298 0.000 0.758 140 L CB -0.729 41.088 42.059 -0.403 0.000 0.891 140 L HN 0.414 nan 8.230 nan 0.000 0.433 141 E N -0.393 119.713 120.200 -0.157 0.000 2.106 141 E HA -0.238 4.112 4.350 0.000 0.000 0.192 141 E C 1.841 178.416 176.600 -0.041 0.000 0.984 141 E CA 1.355 57.703 56.400 -0.088 0.000 0.806 141 E CB -0.125 29.540 29.700 -0.057 0.000 0.750 141 E HN 0.639 nan 8.360 nan 0.000 0.458 142 E N 0.466 120.636 120.200 -0.050 0.000 2.023 142 E HA -0.144 4.206 4.350 0.000 0.000 0.196 142 E C 2.348 179.031 176.600 0.139 0.000 1.003 142 E CA 1.400 57.845 56.400 0.075 0.000 0.809 142 E CB -0.335 29.355 29.700 -0.018 0.000 0.755 142 E HN 0.175 nan 8.360 nan 0.000 0.449 143 V N 1.661 121.475 119.914 -0.167 0.000 2.287 143 V HA -0.277 3.843 4.120 0.000 0.000 0.248 143 V C 2.499 178.620 176.094 0.045 0.000 1.053 143 V CA 1.655 63.875 62.300 -0.132 0.000 1.027 143 V CB -0.506 31.100 31.823 -0.362 0.000 0.646 143 V HN 0.194 nan 8.190 nan 0.000 0.447 144 I N 0.770 121.319 120.570 -0.034 0.000 2.091 144 I HA -0.302 3.868 4.170 0.000 0.000 0.239 144 I C 2.715 178.851 176.117 0.032 0.000 1.061 144 I CA 2.176 63.467 61.300 -0.015 0.000 1.317 144 I CB -0.466 37.501 38.000 -0.055 0.000 1.031 144 I HN 0.449 nan 8.210 nan 0.000 0.401 145 S N 1.144 116.872 115.700 0.046 0.000 2.370 145 S HA -0.225 4.245 4.470 0.000 0.000 0.226 145 S C 2.228 176.874 174.600 0.077 0.000 1.033 145 S CA 1.040 59.273 58.200 0.054 0.000 1.011 145 S CB -0.966 62.266 63.200 0.053 0.000 0.852 145 S HN 0.483 nan 8.310 nan 0.000 0.457 146 A N 1.968 124.875 122.820 0.145 0.000 1.940 146 A HA 0.045 4.365 4.320 0.000 0.000 0.219 146 A C 2.287 179.934 177.584 0.105 0.000 1.176 146 A CA 1.444 53.573 52.037 0.154 0.000 0.631 146 A CB -0.829 18.360 19.000 0.315 0.000 0.814 146 A HN 0.515 nan 8.150 nan 0.000 0.446 147 L N -0.548 120.739 121.223 0.106 0.000 2.005 147 L HA -0.180 4.161 4.340 0.000 0.000 0.207 147 L C 2.410 179.295 176.870 0.026 0.000 1.072 147 L CA 1.270 56.146 54.840 0.060 0.000 0.744 147 L CB -0.704 41.380 42.059 0.041 0.000 0.895 147 L HN 0.370 nan 8.230 nan 0.000 0.433 148 N N 0.494 119.208 118.700 0.023 0.000 2.104 148 N HA -0.177 4.563 4.740 0.000 0.000 0.190 148 N C 1.644 177.159 175.510 0.008 0.000 1.024 148 N CA 1.694 54.750 53.050 0.011 0.000 0.853 148 N CB -0.225 38.268 38.487 0.010 0.000 1.008 148 N HN 0.319 nan 8.380 nan 0.000 0.424 149 A N 1.503 124.331 122.820 0.014 0.000 2.238 149 A HA -0.045 4.275 4.320 0.000 0.000 0.208 149 A C 1.028 178.612 177.584 -0.001 0.000 1.177 149 A CA -0.193 51.849 52.037 0.008 0.000 0.804 149 A CB -0.343 18.665 19.000 0.014 0.000 0.823 149 A HN 0.374 nan 8.150 nan 0.000 0.482 150 R N 0.483 120.979 120.500 -0.007 0.000 2.738 150 R HA 0.261 4.602 4.340 0.000 0.000 0.268 150 R C -2.581 173.694 176.300 -0.042 0.000 1.062 150 R CA -1.097 54.986 56.100 -0.029 0.000 1.158 150 R CB -0.505 29.773 30.300 -0.037 0.000 1.046 150 R HN -0.049 nan 8.270 nan 0.000 0.493 151 P HA -0.039 nan 4.420 nan 0.000 0.260 151 P C 0.624 177.862 177.300 -0.104 0.000 1.172 151 P CA 0.596 63.644 63.100 -0.086 0.000 0.760 151 P CB 0.619 32.203 31.700 -0.194 0.000 0.773 152 G N 3.167 111.977 108.800 0.016 0.000 2.550 152 G HA2 -0.282 3.678 3.960 0.000 0.000 0.222 152 G HA3 -0.282 3.678 3.960 0.000 0.000 0.222 152 G C 1.100 176.026 174.900 0.044 0.000 1.113 152 G CA 0.767 45.890 45.100 0.037 0.000 0.748 152 G HN 0.773 nan 8.290 nan 0.000 0.585 153 H N -0.701 118.370 119.070 0.001 0.000 2.539 153 H HA 0.246 4.803 4.556 0.000 0.000 0.269 153 H C 0.679 176.009 175.328 0.003 0.000 0.980 153 H CA 0.035 56.084 56.048 0.002 0.000 1.152 153 H CB 0.054 29.817 29.762 0.002 0.000 1.407 153 H HN 0.350 nan 8.280 nan 0.000 0.564 154 Q N 1.660 121.204 119.800 -0.427 0.000 2.243 154 Q HA 0.257 4.597 4.340 0.000 0.000 0.252 154 Q C -0.798 175.126 176.000 -0.128 0.000 0.909 154 Q CA -0.431 55.184 55.803 -0.313 0.000 0.922 154 Q CB 1.367 29.895 28.738 -0.350 0.000 1.215 154 Q HN 0.183 nan 8.270 nan 0.000 0.427 155 T N 2.876 117.384 114.554 -0.077 0.000 2.771 155 T HA 0.431 4.781 4.350 0.000 0.000 0.281 155 T C -0.686 173.992 174.700 -0.037 0.000 0.982 155 T CA -0.452 61.622 62.100 -0.043 0.000 0.978 155 T CB 1.086 69.944 68.868 -0.017 0.000 0.930 155 T HN 0.347 nan 8.240 nan 0.000 0.447 156 V N 4.988 124.881 119.914 -0.036 0.000 2.513 156 V HA 0.555 4.676 4.120 0.000 0.000 0.299 156 V C -0.219 175.852 176.094 -0.037 0.000 1.035 156 V CA -0.850 61.436 62.300 -0.024 0.000 0.889 156 V CB 1.664 33.482 31.823 -0.008 0.000 0.988 156 V HN 0.788 nan 8.190 nan 0.000 0.440 157 I N 5.364 125.918 120.570 -0.025 0.000 2.410 157 I HA 0.507 4.678 4.170 0.000 0.000 0.286 157 I C -0.672 175.440 176.117 -0.008 0.000 1.009 157 I CA -0.197 61.084 61.300 -0.032 0.000 1.111 157 I CB 1.691 39.710 38.000 0.032 0.000 1.262 157 I HN 0.445 nan 8.210 nan 0.000 0.443 158 I N 5.352 125.897 120.570 -0.041 0.000 2.493 158 I HA 0.498 4.669 4.170 0.000 0.000 0.298 158 I C 0.205 176.338 176.117 0.028 0.000 0.998 158 I CA -0.240 61.058 61.300 -0.004 0.000 1.137 158 I CB 2.322 40.295 38.000 -0.045 0.000 1.310 158 I HN 0.582 nan 8.210 nan 0.000 0.445 159 T N 1.511 116.106 114.554 0.067 0.000 2.887 159 T HA 0.937 5.287 4.350 0.000 0.000 0.292 159 T C -0.367 174.364 174.700 0.052 0.000 1.087 159 T CA -0.459 61.705 62.100 0.106 0.000 1.009 159 T CB 2.077 71.041 68.868 0.161 0.000 1.203 159 T HN 1.248 nan 8.240 nan 0.000 0.518 160 G N 0.743 109.571 108.800 0.046 0.000 2.465 160 G HA2 0.174 4.134 3.960 0.000 0.000 0.681 160 G HA3 0.174 4.134 3.960 0.000 0.000 0.681 160 G C -1.024 173.756 174.900 -0.201 0.000 1.340 160 G CA -1.213 43.868 45.100 -0.033 0.000 0.884 160 G HN 0.858 nan 8.290 nan 0.000 0.650 161 R N -0.059 120.306 120.500 -0.225 0.000 2.570 161 R HA 0.459 4.799 4.340 0.000 0.000 0.277 161 R C 1.241 177.285 176.300 -0.426 0.000 1.039 161 R CA 1.220 57.202 56.100 -0.197 0.000 1.065 161 R CB 0.523 30.855 30.300 0.054 0.000 0.964 161 R HN 2.321 nan 8.270 nan 0.000 0.428 162 G N 2.446 111.109 108.800 -0.228 0.000 2.392 162 G HA2 -0.271 3.689 3.960 0.000 0.000 0.256 162 G HA3 -0.271 3.689 3.960 0.000 0.000 0.256 162 G C -0.157 174.593 174.900 -0.250 0.000 0.920 162 G CA -0.100 44.874 45.100 -0.211 0.000 1.316 162 G HN 0.728 nan 8.290 nan 0.000 0.416 163 C N 4.963 124.151 119.300 -0.186 0.000 2.330 163 C HA 0.593 5.053 4.460 0.000 0.000 0.344 163 C C 1.208 176.133 174.990 -0.108 0.000 1.273 163 C CA -1.232 57.691 59.018 -0.159 0.000 1.879 163 C CB 0.174 27.836 27.740 -0.130 0.000 2.376 163 C HN 0.788 nan 8.230 nan 0.000 0.534 164 H N 3.929 122.903 119.070 -0.160 0.000 3.140 164 H HA -0.024 4.532 4.556 0.001 0.000 0.316 164 H C 1.316 176.584 175.328 -0.100 0.000 0.986 164 H CA 0.832 56.805 56.048 -0.126 0.000 1.397 164 H CB 0.659 30.342 29.762 -0.130 0.000 1.377 164 H HN 0.820 nan 8.280 nan 0.000 0.585 165 R N 3.389 123.621 120.500 -0.446 0.000 2.117 165 R HA -0.150 4.190 4.340 0.000 0.000 0.243 165 R C 1.411 177.731 176.300 0.033 0.000 1.143 165 R CA 1.814 57.792 56.100 -0.204 0.000 0.968 165 R CB -0.472 29.680 30.300 -0.246 0.000 0.863 165 R HN 0.716 nan 8.270 nan 0.000 0.444 166 D N -0.511 120.116 120.400 0.378 0.000 2.084 166 D HA -0.106 4.534 4.640 0.000 0.000 0.194 166 D C 1.921 178.273 176.300 0.087 0.000 0.990 166 D CA 1.382 55.513 54.000 0.218 0.000 0.826 166 D CB -0.158 40.718 40.800 0.127 0.000 0.971 166 D HN 0.192 nan 8.370 nan 0.000 0.453 167 I N 0.301 120.926 120.570 0.092 0.000 2.151 167 I HA -0.278 3.892 4.170 0.000 0.000 0.243 167 I C 2.334 178.437 176.117 -0.023 0.000 1.080 167 I CA 0.804 62.103 61.300 -0.001 0.000 1.339 167 I CB -0.196 37.788 38.000 -0.026 0.000 1.039 167 I HN 0.039 nan 8.210 nan 0.000 0.409 168 L N 0.068 121.277 121.223 -0.023 0.000 2.081 168 L HA -0.279 4.061 4.340 0.000 0.000 0.212 168 L C 2.071 178.916 176.870 -0.041 0.000 1.080 168 L CA 1.288 56.099 54.840 -0.048 0.000 0.754 168 L CB -0.668 41.355 42.059 -0.059 0.000 0.893 168 L HN 0.322 nan 8.230 nan 0.000 0.433 169 D N -0.436 119.950 120.400 -0.024 0.000 2.137 169 D HA -0.117 4.523 4.640 0.000 0.000 0.202 169 D C 2.060 178.346 176.300 -0.023 0.000 0.970 169 D CA 0.827 54.814 54.000 -0.021 0.000 0.837 169 D CB 0.008 40.801 40.800 -0.011 0.000 0.981 169 D HN 0.133 nan 8.370 nan 0.000 0.475 170 L N 1.069 122.280 121.223 -0.021 0.000 2.201 170 L HA 0.103 4.444 4.340 0.000 0.000 0.212 170 L C 0.729 177.578 176.870 -0.034 0.000 1.105 170 L CA 0.464 55.290 54.840 -0.024 0.000 0.775 170 L CB -0.751 41.295 42.059 -0.023 0.000 0.913 170 L HN -0.177 nan 8.230 nan 0.000 0.440 171 A N -0.532 122.260 122.820 -0.046 0.000 2.483 171 A HA 0.052 4.372 4.320 0.000 0.000 0.238 171 A C 0.934 178.482 177.584 -0.060 0.000 1.070 171 A CA 0.372 52.371 52.037 -0.063 0.000 0.770 171 A CB -0.038 18.912 19.000 -0.083 0.000 1.008 171 A HN 0.464 nan 8.150 nan 0.000 0.497 172 D N 0.223 120.583 120.400 -0.067 0.000 2.262 172 D HA 0.057 4.697 4.640 0.000 0.000 0.212 172 D C 0.137 176.396 176.300 -0.068 0.000 0.964 172 D CA 1.314 55.281 54.000 -0.056 0.000 0.875 172 D CB 0.318 41.090 40.800 -0.046 0.000 0.996 172 D HN 0.535 nan 8.370 nan 0.000 0.497 173 T N 0.462 114.955 114.554 -0.101 0.000 2.907 173 T HA 0.571 4.921 4.350 0.000 0.000 0.292 173 T C -0.599 173.999 174.700 -0.170 0.000 1.043 173 T CA -0.568 61.461 62.100 -0.118 0.000 1.003 173 T CB 3.039 71.832 68.868 -0.125 0.000 1.084 173 T HN -0.311 nan 8.240 nan 0.000 0.483 174 V N 1.740 121.566 119.914 -0.147 0.000 2.852 174 V HA 0.583 4.703 4.120 0.000 0.000 0.300 174 V C -0.928 175.106 176.094 -0.099 0.000 1.205 174 V CA -0.850 61.352 62.300 -0.164 0.000 0.940 174 V CB 2.419 34.179 31.823 -0.105 0.000 1.047 174 V HN 0.955 nan 8.190 nan 0.000 0.429 175 S N 2.737 118.387 115.700 -0.084 0.000 2.521 175 S HA 0.536 5.006 4.470 0.000 0.000 0.295 175 S C -0.870 173.787 174.600 0.095 0.000 1.098 175 S CA -0.709 57.525 58.200 0.058 0.000 0.999 175 S CB 2.268 65.572 63.200 0.173 0.000 1.034 175 S HN 0.745 nan 8.310 nan 0.000 0.483 176 E N 2.604 122.847 120.200 0.071 0.000 2.134 176 E HA 0.239 4.590 4.350 0.000 0.000 0.278 176 E C -1.020 175.624 176.600 0.073 0.000 0.959 176 E CA -0.517 55.919 56.400 0.060 0.000 0.783 176 E CB 0.661 30.379 29.700 0.031 0.000 1.095 176 E HN 0.432 nan 8.360 nan 0.000 0.399 177 L N 5.154 126.425 121.223 0.080 0.000 2.356 177 L HA 0.232 4.573 4.340 0.000 0.000 0.282 177 L C 0.691 177.596 176.870 0.057 0.000 1.132 177 L CA 0.047 54.930 54.840 0.071 0.000 0.923 177 L CB 0.086 42.187 42.059 0.071 0.000 1.278 177 L HN 0.326 nan 8.230 nan 0.000 0.436 178 R N 6.144 126.673 120.500 0.050 0.000 2.347 178 R HA 0.196 4.536 4.340 0.000 0.000 0.304 178 R C -1.960 174.371 176.300 0.051 0.000 1.072 178 R CA -1.149 54.977 56.100 0.044 0.000 0.980 178 R CB 1.017 31.338 30.300 0.035 0.000 0.986 178 R HN 0.237 nan 8.270 nan 0.000 0.448 179 P HA 0.032 nan 4.420 nan 0.000 0.231 179 P C 0.716 178.056 177.300 0.067 0.000 1.756 179 P CA -0.008 63.134 63.100 0.070 0.000 0.990 179 P CB 0.164 31.902 31.700 0.064 0.000 1.973 180 V N 0.092 120.041 119.914 0.060 0.000 2.407 180 V HA -0.113 4.007 4.120 0.000 0.000 0.248 180 V C 1.256 177.386 176.094 0.060 0.000 1.055 180 V CA 1.691 64.021 62.300 0.051 0.000 1.049 180 V CB -0.585 31.260 31.823 0.038 0.000 0.662 180 V HN 0.384 nan 8.190 nan 0.000 0.455 181 K N -1.350 119.096 120.400 0.077 0.000 2.562 181 K HA 0.382 4.702 4.320 0.000 0.000 0.267 181 K C -1.665 175.017 176.600 0.138 0.000 0.938 181 K CA -0.636 55.703 56.287 0.086 0.000 0.840 181 K CB 2.282 34.809 32.500 0.044 0.000 1.390 181 K HN 0.186 nan 8.250 nan 0.000 0.428 182 H N 1.150 120.254 119.070 0.058 0.000 3.149 182 H HA 0.253 4.809 4.556 0.000 0.000 0.334 182 H C 0.185 175.574 175.328 0.102 0.000 1.000 182 H CA 0.449 56.547 56.048 0.084 0.000 1.415 182 H CB 1.981 31.806 29.762 0.105 0.000 1.819 182 H HN 0.788 nan 8.280 nan 0.000 0.486 183 A N 4.515 127.176 122.820 -0.264 0.000 1.985 183 A HA -0.284 4.036 4.320 0.000 0.000 0.223 183 A C 1.749 179.428 177.584 0.158 0.000 1.189 183 A CA 1.967 53.959 52.037 -0.075 0.000 0.658 183 A CB -0.887 18.013 19.000 -0.166 0.000 0.820 183 A HN 0.628 nan 8.150 nan 0.000 0.464 184 F N 0.888 121.024 119.950 0.310 0.000 2.365 184 F HA -0.109 4.419 4.527 0.001 0.000 0.300 184 F C 1.524 177.429 175.800 0.176 0.000 1.090 184 F CA 1.597 59.764 58.000 0.278 0.000 1.408 184 F CB -0.056 39.142 39.000 0.330 0.000 1.060 184 F HN 0.247 nan 8.300 nan 0.000 0.534 185 D N 0.309 120.837 120.400 0.214 0.000 2.183 185 D HA -0.021 4.619 4.640 0.000 0.000 0.203 185 D C 2.068 178.329 176.300 -0.066 0.000 0.969 185 D CA 1.212 55.237 54.000 0.041 0.000 0.842 185 D CB -0.320 40.555 40.800 0.125 0.000 0.957 185 D HN 0.324 nan 8.370 nan 0.000 0.484 186 A N -0.181 122.621 122.820 -0.029 0.000 2.276 186 A HA 0.417 4.737 4.320 0.000 0.000 0.212 186 A C 1.632 179.160 177.584 -0.093 0.000 1.230 186 A CA 0.920 52.927 52.037 -0.049 0.000 0.844 186 A CB -0.368 18.621 19.000 -0.018 0.000 0.860 186 A HN 0.235 nan 8.150 nan 0.000 0.486 187 G N -1.720 106.966 108.800 -0.191 0.000 2.157 187 G HA2 -0.203 3.757 3.960 0.000 0.000 0.248 187 G HA3 -0.203 3.757 3.960 0.000 0.000 0.248 187 G C 0.122 174.955 174.900 -0.112 0.000 0.979 187 G CA 0.071 45.051 45.100 -0.200 0.000 0.650 187 G HN 0.816 nan 8.290 nan 0.000 0.529 188 V N 1.508 121.396 119.914 -0.043 0.000 2.427 188 V HA 0.349 4.469 4.120 0.000 0.000 0.268 188 V C 1.052 177.254 176.094 0.181 0.000 1.046 188 V CA -0.247 62.083 62.300 0.050 0.000 0.970 188 V CB 1.358 33.206 31.823 0.042 0.000 1.001 188 V HN 0.452 nan 8.190 nan 0.000 0.476 189 K N 3.923 124.414 120.400 0.152 0.000 2.436 189 K HA 0.405 4.725 4.320 0.000 0.000 0.275 189 K C 0.519 177.240 176.600 0.200 0.000 0.999 189 K CA -0.143 56.275 56.287 0.219 0.000 0.980 189 K CB 0.551 33.129 32.500 0.131 0.000 0.919 189 K HN 0.863 nan 8.250 nan 0.000 0.484 190 A N 4.061 127.025 122.820 0.241 0.000 2.540 190 A HA 0.064 4.384 4.320 0.000 0.000 0.239 190 A C -0.691 176.945 177.584 0.087 0.000 1.061 190 A CA 0.345 52.493 52.037 0.184 0.000 0.758 190 A CB 0.146 19.300 19.000 0.256 0.000 0.991 190 A HN 0.780 nan 8.150 nan 0.000 0.502 191 Q N 1.177 120.917 119.800 -0.100 0.000 2.456 191 Q HA 0.516 4.856 4.340 0.000 0.000 0.284 191 Q C -0.720 174.830 176.000 -0.751 0.000 1.061 191 Q CA -0.762 54.880 55.803 -0.268 0.000 0.799 191 Q CB 2.044 30.689 28.738 -0.155 0.000 1.445 191 Q HN 0.830 nan 8.270 nan 0.000 0.411 192 M N 0.851 119.964 119.600 -0.811 0.000 2.249 192 M HA 0.220 4.700 4.480 0.000 0.000 0.340 192 M C 0.864 176.845 176.300 -0.531 0.000 1.166 192 M CA 2.170 56.887 55.300 -0.971 0.000 1.115 192 M CB 0.111 32.416 32.600 -0.491 0.000 1.606 192 M HN 0.987 nan 8.290 nan 0.000 0.448 193 G N 3.300 111.821 108.800 -0.466 0.000 2.358 193 G HA2 -0.283 3.677 3.960 0.000 0.000 0.224 193 G HA3 -0.283 3.677 3.960 0.000 0.000 0.224 193 G C 0.447 175.214 174.900 -0.222 0.000 1.073 193 G CA 0.560 45.504 45.100 -0.262 0.000 0.635 193 G HN 0.670 nan 8.290 nan 0.000 0.509 194 I N 0.722 121.133 120.570 -0.265 0.000 2.899 194 I HA 0.238 4.408 4.170 0.000 0.000 0.257 194 I C 2.047 178.085 176.117 -0.130 0.000 1.115 194 I CA 1.229 62.431 61.300 -0.163 0.000 1.451 194 I CB -0.144 37.776 38.000 -0.134 0.000 1.251 194 I HN 0.088 nan 8.210 nan 0.000 0.456 195 D N -0.056 120.226 120.400 -0.195 0.000 2.216 195 D HA 0.028 4.668 4.640 0.000 0.000 0.208 195 D C 0.075 176.405 176.300 0.050 0.000 0.960 195 D CA 1.072 55.043 54.000 -0.047 0.000 0.861 195 D CB 0.364 41.199 40.800 0.057 0.000 0.985 195 D HN 0.355 nan 8.370 nan 0.000 0.493 196 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 196 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 196 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 196 Y CB 0.000 38.574 38.460 0.191 0.000 1.050 196 Y HN 0.000 nan 8.280 nan 0.000 0.758