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 1n1l_1_B DATA FIRST_RESID 28 DATA SEQUENCE QVEGEVQIVS TATQTFLATC INGVCWTVYH GAGTRTIASP KGPVIQMYTN DATA SEQUENCE VDQDLVGWPA PQGSRSLTPC TCGSSDLYLV TRHADVIPVR RRGDSRGSLL DATA SEQUENCE SPRPISYLKG SSGGPLLCPA GHAVGLFRAA VCTRGVTKAV DFIPVENLET DATA SEQUENCE TMR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 28 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 28 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 29 V N 3.160 123.070 119.914 -0.007 0.000 2.529 29 V HA 0.129 4.249 4.120 -0.000 0.000 0.292 29 V C 0.000 176.090 176.094 -0.007 0.000 1.028 29 V CA 0.769 63.066 62.300 -0.006 0.000 1.074 29 V CB 1.017 32.837 31.823 -0.005 0.000 0.958 29 V HN 0.236 nan 8.190 nan 0.000 0.481 30 E N 2.717 122.914 120.200 -0.005 0.000 2.214 30 E HA 0.611 4.961 4.350 -0.000 0.000 0.274 30 E C 0.253 176.852 176.600 -0.002 0.000 0.977 30 E CA -0.378 56.020 56.400 -0.005 0.000 0.827 30 E CB 1.816 31.514 29.700 -0.003 0.000 1.130 30 E HN 0.822 nan 8.360 nan 0.000 0.394 31 G N 1.231 110.029 108.800 -0.003 0.000 2.388 31 G HA2 0.164 4.124 3.960 -0.000 0.000 0.330 31 G HA3 0.164 4.124 3.960 -0.000 0.000 0.330 31 G C 0.405 175.311 174.900 0.010 0.000 1.142 31 G CA -0.530 44.571 45.100 0.001 0.000 0.908 31 G HN 0.580 nan 8.290 nan 0.000 0.473 32 E N 0.999 121.211 120.200 0.020 0.000 2.447 32 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 32 E C 0.341 176.970 176.600 0.049 0.000 1.028 32 E CA 0.136 56.557 56.400 0.035 0.000 0.876 32 E CB 0.402 30.124 29.700 0.038 0.000 0.885 32 E HN 0.169 nan 8.360 nan 0.000 0.500 33 V N 1.900 121.836 119.914 0.036 0.000 2.495 33 V HA 0.278 4.398 4.120 -0.000 0.000 0.298 33 V C -0.723 175.379 176.094 0.014 0.000 1.031 33 V CA -0.810 61.515 62.300 0.042 0.000 0.871 33 V CB 1.775 33.622 31.823 0.041 0.000 0.988 33 V HN -0.001 nan 8.190 nan 0.000 0.432 34 Q N 3.374 123.180 119.800 0.010 0.000 2.309 34 Q HA 0.651 4.991 4.340 -0.000 0.000 0.264 34 Q C -0.840 175.121 176.000 -0.065 0.000 1.008 34 Q CA -0.272 55.509 55.803 -0.037 0.000 0.853 34 Q CB 2.365 31.068 28.738 -0.058 0.000 1.314 34 Q HN 0.656 nan 8.270 nan 0.000 0.448 35 I N 2.513 123.025 120.570 -0.096 0.000 2.325 35 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 35 I C -0.244 175.751 176.117 -0.204 0.000 1.019 35 I CA -0.963 60.257 61.300 -0.133 0.000 1.302 35 I CB 0.593 38.526 38.000 -0.111 0.000 1.401 35 I HN 0.343 nan 8.210 nan 0.000 0.485 36 V N 2.061 121.774 119.914 -0.334 0.000 2.960 36 V HA 0.789 4.909 4.120 -0.000 0.000 0.315 36 V C -0.273 175.503 176.094 -0.530 0.000 1.087 36 V CA -0.313 61.707 62.300 -0.468 0.000 0.982 36 V CB 2.049 33.513 31.823 -0.597 0.000 1.039 36 V HN 0.669 nan 8.190 nan 0.000 0.437 37 S N 1.197 116.678 115.700 -0.364 0.000 2.540 37 S HA 0.813 5.283 4.470 -0.000 0.000 0.275 37 S C -0.131 174.422 174.600 -0.078 0.000 1.123 37 S CA -0.197 57.895 58.200 -0.181 0.000 0.907 37 S CB 2.122 65.263 63.200 -0.098 0.000 1.081 37 S HN 1.341 nan 8.310 nan 0.000 0.476 38 T N -0.733 113.858 114.554 0.062 0.000 2.876 38 T HA 0.759 5.109 4.350 -0.000 0.000 0.277 38 T C 1.357 176.090 174.700 0.055 0.000 0.997 38 T CA -0.206 61.942 62.100 0.081 0.000 0.966 38 T CB 0.692 69.653 68.868 0.155 0.000 1.312 38 T HN 0.529 nan 8.240 nan 0.000 0.598 39 A N 0.271 123.118 122.820 0.045 0.000 2.015 39 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 39 A C 2.298 179.905 177.584 0.040 0.000 1.163 39 A CA 2.041 54.096 52.037 0.031 0.000 0.646 39 A CB -1.476 17.538 19.000 0.023 0.000 0.806 39 A HN 1.014 nan 8.150 nan 0.000 0.448 40 T N -3.018 111.570 114.554 0.056 0.000 3.071 40 T HA 0.193 4.543 4.350 -0.000 0.000 0.239 40 T C 0.993 175.741 174.700 0.080 0.000 0.997 40 T CA 0.169 62.303 62.100 0.057 0.000 1.134 40 T CB -0.127 68.769 68.868 0.046 0.000 0.928 40 T HN 0.535 nan 8.240 nan 0.000 0.453 41 Q N 0.519 120.395 119.800 0.127 0.000 2.252 41 Q HA 0.696 5.036 4.340 -0.000 0.000 0.256 41 Q C -0.958 175.185 176.000 0.238 0.000 1.020 41 Q CA -0.853 55.064 55.803 0.189 0.000 0.913 41 Q CB 1.697 30.557 28.738 0.204 0.000 1.286 41 Q HN 0.216 nan 8.270 nan 0.000 0.480 42 T N 0.170 114.896 114.554 0.287 0.000 2.956 42 T HA 0.670 5.020 4.350 -0.000 0.000 0.312 42 T C -1.707 173.186 174.700 0.323 0.000 1.151 42 T CA -0.505 61.704 62.100 0.183 0.000 1.024 42 T CB 0.729 69.626 68.868 0.049 0.000 1.140 42 T HN 0.585 nan 8.240 nan 0.000 0.473 43 F N 2.242 122.197 119.950 0.009 0.000 3.630 43 F HA 0.802 5.329 4.527 0.000 0.000 0.329 43 F C -2.364 173.450 175.800 0.024 0.000 1.149 43 F CA -1.385 56.628 58.000 0.021 0.000 0.876 43 F CB 0.713 39.724 39.000 0.018 0.000 1.619 43 F HN 0.495 nan 8.300 nan 0.000 0.515 44 L N 1.007 122.338 121.223 0.180 0.000 2.371 44 L HA 0.899 5.239 4.340 -0.000 0.000 0.262 44 L C -0.769 176.206 176.870 0.175 0.000 1.006 44 L CA -1.164 53.730 54.840 0.090 0.000 0.818 44 L CB 1.951 44.098 42.059 0.146 0.000 1.354 44 L HN 1.017 nan 8.230 nan 0.000 0.415 45 A N 0.765 123.656 122.820 0.119 0.000 2.423 45 A HA 0.912 5.232 4.320 -0.000 0.000 0.304 45 A C -0.852 176.843 177.584 0.184 0.000 1.104 45 A CA -0.471 51.697 52.037 0.219 0.000 0.757 45 A CB 2.020 21.179 19.000 0.266 0.000 1.313 45 A HN 0.579 nan 8.150 nan 0.000 0.423 46 T N 0.688 115.386 114.554 0.241 0.000 2.881 46 T HA 0.420 4.770 4.350 -0.000 0.000 0.290 46 T C -0.828 174.032 174.700 0.267 0.000 1.000 46 T CA -0.186 62.041 62.100 0.212 0.000 0.978 46 T CB 0.785 69.775 68.868 0.203 0.000 0.997 46 T HN 0.695 nan 8.240 nan 0.000 0.443 47 C N 4.334 123.746 119.300 0.188 0.000 2.303 47 C HA 0.639 5.099 4.460 -0.000 0.000 0.341 47 C C 0.210 175.329 174.990 0.215 0.000 1.244 47 C CA -0.770 58.356 59.018 0.181 0.000 1.765 47 C CB -1.710 26.086 27.740 0.093 0.000 2.379 47 C HN 0.720 nan 8.230 nan 0.000 0.530 48 I N 3.250 124.027 120.570 0.345 0.000 2.533 48 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 48 I C 0.271 176.573 176.117 0.309 0.000 1.056 48 I CA -0.248 61.228 61.300 0.292 0.000 1.057 48 I CB 1.300 39.465 38.000 0.275 0.000 1.240 48 I HN 0.785 nan 8.210 nan 0.000 0.423 49 N N 4.401 123.203 118.700 0.170 0.000 2.727 49 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 49 N C 0.897 176.482 175.510 0.125 0.000 1.048 49 N CA 0.538 53.673 53.050 0.141 0.000 0.714 49 N CB -0.637 37.948 38.487 0.163 0.000 0.959 49 N HN 1.198 nan 8.380 nan 0.000 0.544 50 G N -2.323 106.529 108.800 0.086 0.000 2.179 50 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 50 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 50 G C 0.050 174.953 174.900 0.006 0.000 0.977 50 G CA 0.347 45.475 45.100 0.047 0.000 0.641 50 G HN 0.412 nan 8.290 nan 0.000 0.533 51 V N 0.442 120.334 119.914 -0.037 0.000 2.495 51 V HA 0.570 4.690 4.120 -0.000 0.000 0.298 51 V C 0.682 176.542 176.094 -0.389 0.000 1.031 51 V CA -0.511 61.602 62.300 -0.312 0.000 0.871 51 V CB 1.744 33.148 31.823 -0.699 0.000 0.988 51 V HN 0.601 nan 8.190 nan 0.000 0.432 52 C N 6.646 125.801 119.300 -0.242 0.000 2.227 52 C HA 0.552 5.011 4.460 -0.000 0.000 0.333 52 C C -0.382 174.622 174.990 0.023 0.000 1.145 52 C CA -0.915 58.108 59.018 0.008 0.000 1.643 52 C CB -1.492 26.345 27.740 0.162 0.000 2.185 52 C HN 0.820 nan 8.230 nan 0.000 0.497 53 W N 4.427 125.835 121.300 0.181 0.000 2.449 53 W HA 0.632 5.292 4.660 -0.000 0.000 0.331 53 W C 0.697 177.303 176.519 0.145 0.000 1.119 53 W CA -0.196 57.212 57.345 0.106 0.000 1.240 53 W CB 1.475 30.967 29.460 0.054 0.000 1.251 53 W HN 0.662 nan 8.180 nan 0.000 0.576 54 T N -0.082 114.677 114.554 0.341 0.000 2.626 54 T HA 0.488 4.838 4.350 -0.000 0.000 0.299 54 T C -1.358 173.420 174.700 0.130 0.000 1.181 54 T CA -0.699 61.573 62.100 0.286 0.000 1.053 54 T CB 0.396 69.544 68.868 0.466 0.000 1.566 54 T HN 0.344 nan 8.240 nan 0.000 0.486 55 V N 2.198 122.119 119.914 0.011 0.000 2.465 55 V HA 0.468 4.588 4.120 -0.000 0.000 0.279 55 V C 1.076 177.018 176.094 -0.255 0.000 1.045 55 V CA -0.529 61.640 62.300 -0.219 0.000 0.938 55 V CB 0.502 31.958 31.823 -0.612 0.000 0.986 55 V HN 0.915 nan 8.190 nan 0.000 0.467 56 Y N 4.839 125.018 120.300 -0.202 0.000 2.165 56 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 56 Y C 2.564 178.365 175.900 -0.164 0.000 1.155 56 Y CA 2.539 60.556 58.100 -0.138 0.000 1.164 56 Y CB -0.231 38.193 38.460 -0.060 0.000 0.978 56 Y HN 0.914 nan 8.280 nan 0.000 0.513 57 H N -2.303 116.740 119.070 -0.045 0.000 2.560 57 H HA 0.015 4.571 4.556 0.000 0.000 0.283 57 H C 1.725 176.847 175.328 -0.343 0.000 1.028 57 H CA 1.029 56.980 56.048 -0.161 0.000 1.221 57 H CB -0.384 29.321 29.762 -0.094 0.000 1.363 57 H HN 0.503 nan 8.280 nan 0.000 0.594 58 G N 0.006 108.379 108.800 -0.712 0.000 2.828 58 G HA2 0.218 4.178 3.960 -0.000 0.000 0.201 58 G HA3 0.218 4.178 3.960 -0.000 0.000 0.201 58 G C 1.788 176.420 174.900 -0.446 0.000 1.102 58 G CA 0.406 44.910 45.100 -0.992 0.000 0.815 58 G HN 0.511 nan 8.290 nan 0.000 0.590 59 A N -0.025 122.668 122.820 -0.212 0.000 1.903 59 A HA 0.500 4.820 4.320 -0.000 0.000 0.213 59 A C 1.953 179.478 177.584 -0.098 0.000 1.185 59 A CA 1.803 53.919 52.037 0.133 0.000 0.628 59 A CB -0.858 18.289 19.000 0.246 0.000 0.830 59 A HN 1.812 nan 8.150 nan 0.000 0.446 60 G N -1.269 107.244 108.800 -0.478 0.000 2.509 60 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.259 60 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.259 60 G C 0.743 175.460 174.900 -0.304 0.000 1.169 60 G CA 1.239 45.918 45.100 -0.700 0.000 0.953 60 G HN 1.326 nan 8.290 nan 0.000 0.563 61 T N -0.757 113.761 114.554 -0.061 0.000 3.145 61 T HA 0.445 4.795 4.350 -0.000 0.000 0.255 61 T C 1.031 175.787 174.700 0.094 0.000 1.039 61 T CA 0.528 62.670 62.100 0.071 0.000 0.928 61 T CB 0.045 68.975 68.868 0.104 0.000 1.029 61 T HN 0.714 nan 8.240 nan 0.000 0.554 62 R N 2.732 123.303 120.500 0.119 0.000 2.758 62 R HA 0.244 4.584 4.340 -0.000 0.000 0.263 62 R C 0.696 177.203 176.300 0.344 0.000 1.010 62 R CA 0.320 56.535 56.100 0.192 0.000 1.114 62 R CB 0.157 30.577 30.300 0.199 0.000 0.985 62 R HN 0.487 nan 8.270 nan 0.000 0.439 63 T N -0.332 114.367 114.554 0.242 0.000 2.868 63 T HA 0.345 4.695 4.350 -0.000 0.000 0.292 63 T C 0.547 175.288 174.700 0.069 0.000 1.028 63 T CA -0.775 61.474 62.100 0.249 0.000 1.059 63 T CB 0.926 69.851 68.868 0.094 0.000 0.991 63 T HN 0.470 nan 8.240 nan 0.000 0.531 64 I N 1.298 121.695 120.570 -0.289 0.000 2.428 64 I HA 0.559 4.729 4.170 -0.000 0.000 0.296 64 I C 0.653 176.557 176.117 -0.355 0.000 0.985 64 I CA -1.034 59.868 61.300 -0.663 0.000 1.260 64 I CB 1.000 38.115 38.000 -1.475 0.000 1.389 64 I HN 0.997 nan 8.210 nan 0.000 0.484 65 A N 5.311 127.956 122.820 -0.292 0.000 2.466 65 A HA 0.489 4.809 4.320 -0.000 0.000 0.238 65 A C -0.088 177.385 177.584 -0.185 0.000 1.074 65 A CA 0.399 52.323 52.037 -0.189 0.000 0.774 65 A CB 0.188 19.093 19.000 -0.158 0.000 1.015 65 A HN 0.824 nan 8.150 nan 0.000 0.498 66 S N 0.870 116.493 115.700 -0.127 0.000 2.565 66 S HA 0.683 5.153 4.470 -0.000 0.000 0.269 66 S C -2.569 171.985 174.600 -0.076 0.000 1.153 66 S CA -0.535 57.602 58.200 -0.105 0.000 0.835 66 S CB 1.665 64.806 63.200 -0.097 0.000 1.122 66 S HN 0.425 nan 8.310 nan 0.000 0.462 67 P HA 0.150 nan 4.420 nan 0.000 0.237 67 P C 0.225 177.500 177.300 -0.042 0.000 1.178 67 P CA 0.633 63.703 63.100 -0.050 0.000 0.766 67 P CB -0.118 31.555 31.700 -0.046 0.000 0.876 68 K N 0.056 120.430 120.400 -0.043 0.000 2.440 68 K HA 0.414 4.734 4.320 -0.000 0.000 0.206 68 K C 0.780 177.359 176.600 -0.035 0.000 1.025 68 K CA 0.137 56.403 56.287 -0.035 0.000 1.135 68 K CB 0.420 32.901 32.500 -0.031 0.000 0.856 68 K HN 0.136 nan 8.250 nan 0.000 0.502 69 G N 2.493 111.268 108.800 -0.042 0.000 2.710 69 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.668 69 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.668 69 G C -2.954 171.917 174.900 -0.048 0.000 1.320 69 G CA -1.291 43.785 45.100 -0.040 0.000 0.860 69 G HN -0.064 nan 8.290 nan 0.000 0.538 70 P HA 0.429 nan 4.420 nan 0.000 0.269 70 P C -0.168 177.115 177.300 -0.029 0.000 1.209 70 P CA -0.120 62.956 63.100 -0.041 0.000 0.776 70 P CB 1.083 32.774 31.700 -0.016 0.000 0.876 71 V N 4.088 123.981 119.914 -0.035 0.000 2.540 71 V HA 0.320 4.440 4.120 -0.000 0.000 0.302 71 V C 0.641 176.802 176.094 0.112 0.000 1.035 71 V CA -0.916 61.388 62.300 0.007 0.000 0.873 71 V CB 1.381 33.185 31.823 -0.031 0.000 0.992 71 V HN 0.443 nan 8.190 nan 0.000 0.428 72 I N 1.705 122.342 120.570 0.111 0.000 2.581 72 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 72 I C 0.420 176.646 176.117 0.182 0.000 1.047 72 I CA -0.084 61.300 61.300 0.140 0.000 1.374 72 I CB 0.360 38.394 38.000 0.055 0.000 1.423 72 I HN 0.624 nan 8.210 nan 0.000 0.549 73 Q N 4.104 123.979 119.800 0.126 0.000 2.349 73 Q HA 0.085 4.425 4.340 -0.000 0.000 0.287 73 Q C 0.376 176.290 176.000 -0.143 0.000 1.044 73 Q CA 0.404 56.144 55.803 -0.105 0.000 0.918 73 Q CB 0.995 29.589 28.738 -0.241 0.000 1.242 73 Q HN 0.764 nan 8.270 nan 0.000 0.405 74 M N 1.240 120.689 119.600 -0.252 0.000 2.514 74 M HA 0.049 4.529 4.480 -0.000 0.000 0.258 74 M C -0.759 175.083 176.300 -0.763 0.000 1.119 74 M CA 0.801 55.797 55.300 -0.506 0.000 1.111 74 M CB 0.616 32.822 32.600 -0.657 0.000 1.390 74 M HN 0.507 nan 8.290 nan 0.000 0.475 75 Y N -1.233 118.994 120.300 -0.122 0.000 2.441 75 Y HA 0.346 4.896 4.550 -0.000 0.000 0.334 75 Y C -0.672 175.199 175.900 -0.049 0.000 1.061 75 Y CA -1.434 56.642 58.100 -0.040 0.000 1.032 75 Y CB 1.753 40.242 38.460 0.048 0.000 1.266 75 Y HN -0.278 nan 8.280 nan 0.000 0.441 76 T N 2.645 117.287 114.554 0.146 0.000 3.066 76 T HA 0.245 4.595 4.350 -0.000 0.000 0.318 76 T C -1.175 173.556 174.700 0.051 0.000 0.979 76 T CA -0.859 61.288 62.100 0.079 0.000 1.025 76 T CB 0.593 69.489 68.868 0.045 0.000 1.002 76 T HN 0.505 nan 8.240 nan 0.000 0.453 77 N N 3.324 122.044 118.700 0.033 0.000 2.746 77 N HA 0.184 4.924 4.740 -0.000 0.000 0.250 77 N C 1.084 176.526 175.510 -0.114 0.000 1.146 77 N CA -0.390 52.645 53.050 -0.025 0.000 0.828 77 N CB 1.111 39.604 38.487 0.011 0.000 1.158 77 N HN 0.306 nan 8.380 nan 0.000 0.519 78 V N 1.100 120.862 119.914 -0.253 0.000 2.594 78 V HA -0.155 3.965 4.120 -0.000 0.000 0.253 78 V C 1.750 177.690 176.094 -0.256 0.000 1.069 78 V CA 1.285 63.296 62.300 -0.483 0.000 1.082 78 V CB -0.208 31.271 31.823 -0.573 0.000 0.680 78 V HN 0.467 nan 8.190 nan 0.000 0.469 79 D N 0.258 120.565 120.400 -0.155 0.000 2.091 79 D HA -0.136 4.503 4.640 -0.000 0.000 0.199 79 D C 2.277 178.532 176.300 -0.075 0.000 0.980 79 D CA 1.299 55.239 54.000 -0.101 0.000 0.831 79 D CB -0.131 40.622 40.800 -0.077 0.000 0.987 79 D HN 0.509 nan 8.370 nan 0.000 0.460 80 Q N 0.156 119.916 119.800 -0.067 0.000 2.482 80 Q HA -0.038 4.302 4.340 -0.000 0.000 0.209 80 Q C -0.199 175.786 176.000 -0.025 0.000 0.961 80 Q CA 0.191 55.963 55.803 -0.052 0.000 0.945 80 Q CB 0.338 29.039 28.738 -0.061 0.000 1.012 80 Q HN 0.095 nan 8.270 nan 0.000 0.515 81 D N -0.532 119.860 120.400 -0.012 0.000 2.907 81 D HA -0.177 4.463 4.640 -0.000 0.000 0.226 81 D C -1.460 174.883 176.300 0.072 0.000 1.141 81 D CA 0.427 54.464 54.000 0.061 0.000 0.779 81 D CB -0.888 39.974 40.800 0.103 0.000 1.095 81 D HN 0.155 nan 8.370 nan 0.000 0.430 82 L N -0.089 121.169 121.223 0.059 0.000 2.365 82 L HA 0.768 5.107 4.340 -0.000 0.000 0.273 82 L C -0.980 175.971 176.870 0.136 0.000 1.000 82 L CA -0.742 54.150 54.840 0.086 0.000 0.819 82 L CB 2.171 44.247 42.059 0.029 0.000 1.284 82 L HN -0.135 nan 8.230 nan 0.000 0.418 83 V N 3.043 123.037 119.914 0.134 0.000 2.925 83 V HA 0.912 5.032 4.120 -0.000 0.000 0.311 83 V C -0.184 175.860 176.094 -0.083 0.000 1.104 83 V CA -0.272 62.012 62.300 -0.025 0.000 0.954 83 V CB 2.197 33.882 31.823 -0.229 0.000 1.022 83 V HN 0.900 nan 8.190 nan 0.000 0.427 84 G N 3.151 111.781 108.800 -0.284 0.000 2.739 84 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 84 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 84 G C -1.268 173.359 174.900 -0.454 0.000 1.478 84 G CA -0.412 44.398 45.100 -0.484 0.000 1.062 84 G HN 0.500 nan 8.290 nan 0.000 0.532 85 W N 1.141 122.335 121.300 -0.176 0.000 2.481 85 W HA 0.436 5.095 4.660 -0.000 0.000 0.369 85 W C -2.279 174.127 176.519 -0.189 0.000 1.235 85 W CA -2.099 55.157 57.345 -0.149 0.000 1.344 85 W CB 1.252 30.655 29.460 -0.096 0.000 1.360 85 W HN 0.271 nan 8.180 nan 0.000 0.658 86 P HA 0.107 nan 4.420 nan 0.000 0.271 86 P C -0.284 177.029 177.300 0.021 0.000 1.216 86 P CA 0.045 63.157 63.100 0.020 0.000 0.776 86 P CB 0.305 32.010 31.700 0.008 0.000 0.881 87 A N 5.569 128.385 122.820 -0.006 0.000 2.566 87 A HA 0.219 4.539 4.320 -0.000 0.000 0.245 87 A C -1.535 176.035 177.584 -0.022 0.000 1.056 87 A CA -0.409 51.625 52.037 -0.006 0.000 0.757 87 A CB -1.349 17.651 19.000 -0.000 0.000 0.979 87 A HN 0.438 nan 8.150 nan 0.000 0.508 88 P HA 0.206 nan 4.420 nan 0.000 0.277 88 P C -0.601 176.670 177.300 -0.047 0.000 1.271 88 P CA -0.471 62.589 63.100 -0.067 0.000 0.795 88 P CB 0.396 32.033 31.700 -0.104 0.000 1.101 89 Q N -0.991 118.778 119.800 -0.051 0.000 2.417 89 Q HA 0.419 4.759 4.340 -0.000 0.000 0.241 89 Q C 0.848 176.824 176.000 -0.039 0.000 1.008 89 Q CA -0.123 55.657 55.803 -0.039 0.000 0.901 89 Q CB -0.244 28.471 28.738 -0.038 0.000 1.259 89 Q HN 0.837 nan 8.270 nan 0.000 0.489 90 G N 0.465 109.247 108.800 -0.029 0.000 2.143 90 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.249 90 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.249 90 G C 0.054 174.942 174.900 -0.020 0.000 0.981 90 G CA 0.302 45.387 45.100 -0.026 0.000 0.665 90 G HN 0.969 nan 8.290 nan 0.000 0.528 91 S N -0.746 114.944 115.700 -0.016 0.000 2.638 91 S HA 0.911 5.381 4.470 -0.000 0.000 0.302 91 S C -0.312 174.289 174.600 0.001 0.000 1.096 91 S CA 0.217 58.413 58.200 -0.007 0.000 0.953 91 S CB 2.690 65.885 63.200 -0.008 0.000 1.107 91 S HN 1.467 nan 8.310 nan 0.000 0.503 92 R N 0.482 120.989 120.500 0.010 0.000 2.680 92 R HA 0.602 4.942 4.340 -0.000 0.000 0.269 92 R C -1.680 174.635 176.300 0.025 0.000 1.026 92 R CA -0.602 55.507 56.100 0.014 0.000 0.889 92 R CB 1.290 31.595 30.300 0.008 0.000 1.241 92 R HN 0.584 nan 8.270 nan 0.000 0.463 93 S N 2.065 117.780 115.700 0.026 0.000 2.541 93 S HA 0.435 4.905 4.470 -0.000 0.000 0.283 93 S C 0.025 174.637 174.600 0.020 0.000 1.196 93 S CA -0.771 57.452 58.200 0.040 0.000 1.062 93 S CB 0.952 64.181 63.200 0.049 0.000 1.009 93 S HN 0.380 nan 8.310 nan 0.000 0.502 94 L N 2.391 123.635 121.223 0.033 0.000 2.395 94 L HA 0.312 4.652 4.340 -0.000 0.000 0.269 94 L C 0.452 177.296 176.870 -0.044 0.000 1.133 94 L CA -0.287 54.551 54.840 -0.005 0.000 0.812 94 L CB 0.942 43.019 42.059 0.030 0.000 1.125 94 L HN 0.566 nan 8.230 nan 0.000 0.452 95 T N 3.104 117.560 114.554 -0.164 0.000 2.882 95 T HA 0.306 4.656 4.350 -0.000 0.000 0.287 95 T C -2.384 172.220 174.700 -0.160 0.000 0.992 95 T CA -1.209 60.758 62.100 -0.222 0.000 1.076 95 T CB 1.314 69.893 68.868 -0.482 0.000 0.961 95 T HN 0.320 nan 8.240 nan 0.000 0.490 96 P HA 0.136 nan 4.420 nan 0.000 0.271 96 P C 0.054 177.400 177.300 0.077 0.000 1.216 96 P CA -0.652 62.449 63.100 0.001 0.000 0.776 96 P CB 0.299 31.998 31.700 -0.002 0.000 0.881 97 C N 3.378 122.745 119.300 0.111 0.000 2.634 97 C HA 0.140 4.600 4.460 -0.000 0.000 0.417 97 C C 1.553 176.604 174.990 0.102 0.000 1.334 97 C CA 1.245 60.349 59.018 0.144 0.000 1.829 97 C CB -1.319 26.466 27.740 0.075 0.000 2.665 97 C HN 0.793 nan 8.230 nan 0.000 0.614 98 T N 0.475 115.091 114.554 0.104 0.000 3.209 98 T HA 0.077 4.427 4.350 -0.000 0.000 0.295 98 T C 0.729 175.449 174.700 0.034 0.000 0.977 98 T CA 0.405 62.543 62.100 0.063 0.000 0.922 98 T CB -0.951 67.960 68.868 0.072 0.000 1.152 98 T HN 0.998 nan 8.240 nan 0.000 0.527 99 C N 0.540 119.850 119.300 0.017 0.000 2.791 99 C HA 0.711 5.171 4.460 -0.000 0.000 0.270 99 C C 2.344 177.336 174.990 0.004 0.000 1.257 99 C CA -0.176 58.841 59.018 -0.002 0.000 1.699 99 C CB -1.459 26.264 27.740 -0.029 0.000 1.904 99 C HN 0.823 nan 8.230 nan 0.000 0.603 100 G N 1.846 110.654 108.800 0.013 0.000 2.225 100 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.272 100 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.272 100 G C 0.341 175.248 174.900 0.011 0.000 0.996 100 G CA 0.913 46.022 45.100 0.015 0.000 0.710 100 G HN 1.196 nan 8.290 nan 0.000 0.522 101 S N -1.091 114.612 115.700 0.006 0.000 2.576 101 S HA 0.514 4.984 4.470 -0.000 0.000 0.272 101 S C 1.429 176.028 174.600 -0.002 0.000 1.352 101 S CA 0.878 59.080 58.200 0.003 0.000 1.021 101 S CB 1.268 64.472 63.200 0.007 0.000 0.887 101 S HN 0.492 nan 8.310 nan 0.000 0.542 102 S N 1.009 116.703 115.700 -0.009 0.000 2.559 102 S HA 0.218 4.688 4.470 -0.000 0.000 0.226 102 S C -0.778 173.786 174.600 -0.060 0.000 1.000 102 S CA -0.405 57.785 58.200 -0.018 0.000 0.948 102 S CB 0.044 63.242 63.200 -0.004 0.000 0.870 102 S HN 0.719 nan 8.310 nan 0.000 0.497 103 D N 2.483 122.841 120.400 -0.070 0.000 2.411 103 D HA 0.309 4.949 4.640 -0.000 0.000 0.225 103 D C -0.243 175.889 176.300 -0.281 0.000 1.156 103 D CA 0.081 53.984 54.000 -0.161 0.000 0.874 103 D CB 0.745 41.500 40.800 -0.075 0.000 1.034 103 D HN 0.256 nan 8.370 nan 0.000 0.502 104 L N 1.686 122.651 121.223 -0.429 0.000 2.365 104 L HA 0.516 4.856 4.340 -0.000 0.000 0.267 104 L C -0.655 175.754 176.870 -0.769 0.000 1.033 104 L CA -1.011 53.595 54.840 -0.391 0.000 0.802 104 L CB 0.844 42.739 42.059 -0.274 0.000 1.267 104 L HN 0.256 nan 8.230 nan 0.000 0.457 105 Y N 0.757 121.013 120.300 -0.074 0.000 2.433 105 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 105 Y C -0.541 175.316 175.900 -0.071 0.000 1.026 105 Y CA -0.473 57.593 58.100 -0.056 0.000 1.037 105 Y CB 2.103 40.543 38.460 -0.034 0.000 1.245 105 Y HN 0.311 nan 8.280 nan 0.000 0.443 106 L N 4.276 125.522 121.223 0.038 0.000 2.296 106 L HA 0.836 5.176 4.340 -0.000 0.000 0.286 106 L C -1.422 175.445 176.870 -0.005 0.000 1.023 106 L CA -0.879 53.935 54.840 -0.043 0.000 0.812 106 L CB 0.913 42.869 42.059 -0.171 0.000 1.223 106 L HN 0.494 nan 8.230 nan 0.000 0.421 107 V N 3.417 123.333 119.914 0.003 0.000 2.427 107 V HA 0.494 4.614 4.120 -0.000 0.000 0.286 107 V C 0.535 176.627 176.094 -0.004 0.000 1.034 107 V CA -0.354 61.955 62.300 0.015 0.000 0.893 107 V CB 1.588 33.431 31.823 0.032 0.000 0.982 107 V HN 0.905 nan 8.190 nan 0.000 0.452 108 T N 1.424 115.963 114.554 -0.025 0.000 2.937 108 T HA 0.396 4.746 4.350 -0.000 0.000 0.283 108 T C 1.001 175.664 174.700 -0.061 0.000 1.012 108 T CA -0.654 61.417 62.100 -0.048 0.000 0.997 108 T CB 1.200 69.990 68.868 -0.131 0.000 1.136 108 T HN 0.730 nan 8.240 nan 0.000 0.551 109 R N -0.341 120.081 120.500 -0.130 0.000 2.357 109 R HA 0.004 4.344 4.340 -0.000 0.000 0.202 109 R C 0.814 176.896 176.300 -0.362 0.000 1.047 109 R CA 0.898 56.860 56.100 -0.229 0.000 1.034 109 R CB -0.538 29.596 30.300 -0.276 0.000 0.875 109 R HN 0.683 nan 8.270 nan 0.000 0.473 110 H N 0.130 119.164 119.070 -0.059 0.000 2.594 110 H HA 0.333 4.889 4.556 -0.000 0.000 0.279 110 H C 0.773 176.079 175.328 -0.036 0.000 1.042 110 H CA 0.302 56.319 56.048 -0.052 0.000 1.177 110 H CB 1.173 30.888 29.762 -0.079 0.000 1.524 110 H HN 0.374 nan 8.280 nan 0.000 0.537 111 A N 1.217 124.058 122.820 0.036 0.000 2.905 111 A HA -0.188 4.132 4.320 -0.000 0.000 0.260 111 A C -0.136 177.474 177.584 0.044 0.000 1.398 111 A CA 0.802 52.857 52.037 0.030 0.000 0.840 111 A CB -1.832 17.186 19.000 0.029 0.000 1.059 111 A HN 0.389 nan 8.150 nan 0.000 0.647 112 D N -0.559 119.868 120.400 0.045 0.000 2.339 112 D HA 0.463 5.103 4.640 -0.000 0.000 0.245 112 D C 0.194 176.533 176.300 0.066 0.000 1.115 112 D CA 0.227 54.268 54.000 0.068 0.000 0.917 112 D CB 1.402 42.264 40.800 0.103 0.000 1.192 112 D HN 0.305 nan 8.370 nan 0.000 0.428 113 V N 2.324 122.297 119.914 0.099 0.000 2.444 113 V HA 0.389 4.509 4.120 -0.000 0.000 0.294 113 V C 0.206 176.390 176.094 0.149 0.000 1.022 113 V CA -0.833 61.532 62.300 0.108 0.000 0.850 113 V CB 1.547 33.421 31.823 0.085 0.000 0.992 113 V HN 0.407 nan 8.190 nan 0.000 0.426 114 I N 3.083 123.738 120.570 0.141 0.000 2.498 114 I HA 0.721 4.891 4.170 -0.000 0.000 0.290 114 I C -2.825 173.332 176.117 0.067 0.000 1.032 114 I CA -2.630 58.742 61.300 0.120 0.000 1.073 114 I CB 2.781 40.860 38.000 0.132 0.000 1.251 114 I HN 0.349 nan 8.210 nan 0.000 0.426 115 P HA 0.267 nan 4.420 nan 0.000 0.271 115 P C -0.777 176.408 177.300 -0.191 0.000 1.216 115 P CA -0.201 62.795 63.100 -0.174 0.000 0.776 115 P CB 1.532 33.169 31.700 -0.105 0.000 0.881 116 V N 3.450 123.189 119.914 -0.291 0.000 2.668 116 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 116 V C 0.131 176.118 176.094 -0.178 0.000 1.071 116 V CA -0.768 61.428 62.300 -0.174 0.000 0.894 116 V CB 2.058 33.797 31.823 -0.140 0.000 1.008 116 V HN 0.459 nan 8.190 nan 0.000 0.425 117 R N 3.761 124.202 120.500 -0.100 0.000 2.349 117 R HA 0.486 4.826 4.340 -0.000 0.000 0.299 117 R C 0.021 176.312 176.300 -0.014 0.000 1.027 117 R CA -0.411 55.646 56.100 -0.072 0.000 0.958 117 R CB 0.845 31.116 30.300 -0.049 0.000 1.047 117 R HN 0.730 nan 8.270 nan 0.000 0.468 118 R N 3.625 124.126 120.500 0.002 0.000 2.316 118 R HA 0.108 4.448 4.340 -0.000 0.000 0.314 118 R C 0.131 176.472 176.300 0.068 0.000 1.069 118 R CA -0.361 55.786 56.100 0.079 0.000 0.959 118 R CB 0.587 30.937 30.300 0.082 0.000 0.987 118 R HN 0.636 nan 8.270 nan 0.000 0.446 119 R N 2.722 123.272 120.500 0.083 0.000 2.062 119 R HA 0.249 4.589 4.340 -0.000 0.000 0.218 119 R C 0.834 177.152 176.300 0.030 0.000 1.161 119 R CA 1.209 57.334 56.100 0.042 0.000 0.994 119 R CB -0.281 30.037 30.300 0.030 0.000 0.888 119 R HN 0.794 nan 8.270 nan 0.000 0.442 120 G N -0.868 107.944 108.800 0.020 0.000 3.183 120 G HA2 0.163 4.123 3.960 -0.000 0.000 0.247 120 G HA3 0.163 4.123 3.960 -0.000 0.000 0.247 120 G C -0.173 174.714 174.900 -0.021 0.000 1.211 120 G CA -0.210 44.885 45.100 -0.007 0.000 0.835 120 G HN -0.056 nan 8.290 nan 0.000 0.604 121 D N 0.054 120.413 120.400 -0.068 0.000 2.126 121 D HA -0.122 4.518 4.640 -0.000 0.000 0.190 121 D C 2.295 178.408 176.300 -0.312 0.000 1.001 121 D CA 2.363 56.303 54.000 -0.101 0.000 0.841 121 D CB 0.039 40.777 40.800 -0.104 0.000 0.949 121 D HN 0.355 nan 8.370 nan 0.000 0.446 122 S N -1.774 113.610 115.700 -0.525 0.000 2.941 122 S HA 0.329 4.799 4.470 -0.000 0.000 0.251 122 S C 0.186 174.195 174.600 -0.985 0.000 1.029 122 S CA -0.777 56.784 58.200 -1.066 0.000 1.062 122 S CB 0.940 63.806 63.200 -0.557 0.000 0.977 122 S HN 0.113 nan 8.310 nan 0.000 0.552 123 R N -0.256 119.907 120.500 -0.562 0.000 2.698 123 R HA 0.706 5.046 4.340 -0.000 0.000 0.275 123 R C -0.813 175.591 176.300 0.174 0.000 1.001 123 R CA -0.301 55.724 56.100 -0.125 0.000 0.896 123 R CB 1.541 31.796 30.300 -0.075 0.000 1.218 123 R HN 0.316 nan 8.270 nan 0.000 0.462 124 G N 0.533 109.476 108.800 0.238 0.000 2.690 124 G HA2 0.443 4.403 3.960 -0.000 0.000 0.293 124 G HA3 0.443 4.403 3.960 -0.000 0.000 0.293 124 G C -1.563 173.396 174.900 0.099 0.000 1.399 124 G CA -0.733 44.474 45.100 0.179 0.000 0.890 124 G HN 0.590 nan 8.290 nan 0.000 0.485 125 S N 0.607 116.335 115.700 0.046 0.000 2.454 125 S HA 0.633 5.103 4.470 -0.000 0.000 0.306 125 S C 0.110 174.708 174.600 -0.004 0.000 1.100 125 S CA -0.837 57.377 58.200 0.024 0.000 1.087 125 S CB 1.482 64.691 63.200 0.014 0.000 1.019 125 S HN 0.614 nan 8.310 nan 0.000 0.480 126 L N 3.227 124.448 121.223 -0.004 0.000 2.525 126 L HA 0.040 4.380 4.340 -0.000 0.000 0.278 126 L C 1.300 178.154 176.870 -0.027 0.000 1.218 126 L CA -0.151 54.677 54.840 -0.021 0.000 0.878 126 L CB -0.078 41.974 42.059 -0.011 0.000 1.127 126 L HN 0.786 nan 8.230 nan 0.000 0.492 127 L N 1.921 123.121 121.223 -0.040 0.000 2.551 127 L HA -0.032 4.308 4.340 -0.000 0.000 0.228 127 L C 0.887 177.741 176.870 -0.027 0.000 1.153 127 L CA 0.761 55.581 54.840 -0.034 0.000 0.851 127 L CB -0.121 41.914 42.059 -0.039 0.000 0.959 127 L HN 0.731 nan 8.230 nan 0.000 0.451 128 S N -0.231 115.451 115.700 -0.030 0.000 2.382 128 S HA 0.356 4.826 4.470 -0.000 0.000 0.228 128 S C -2.677 171.892 174.600 -0.052 0.000 0.996 128 S CA -1.013 57.164 58.200 -0.039 0.000 1.094 128 S CB 0.988 64.164 63.200 -0.040 0.000 1.209 128 S HN -0.178 nan 8.310 nan 0.000 0.420 129 P HA 0.414 nan 4.420 nan 0.000 0.271 129 P C -0.607 176.654 177.300 -0.066 0.000 1.216 129 P CA -0.392 62.687 63.100 -0.036 0.000 0.776 129 P CB 0.461 32.149 31.700 -0.020 0.000 0.881 130 R N 2.796 123.265 120.500 -0.053 0.000 2.807 130 R HA 0.507 4.847 4.340 -0.000 0.000 0.276 130 R C -2.571 173.722 176.300 -0.012 0.000 0.979 130 R CA -2.291 53.749 56.100 -0.100 0.000 0.928 130 R CB 1.174 31.389 30.300 -0.141 0.000 1.191 130 R HN 0.310 nan 8.270 nan 0.000 0.471 131 P HA 0.013 nan 4.420 nan 0.000 0.269 131 P C 0.912 178.279 177.300 0.112 0.000 1.211 131 P CA -0.006 63.124 63.100 0.049 0.000 0.781 131 P CB 0.724 32.451 31.700 0.046 0.000 0.877 132 I N 1.315 121.947 120.570 0.103 0.000 2.226 132 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 132 I C 2.161 178.374 176.117 0.159 0.000 1.100 132 I CA 2.226 63.600 61.300 0.125 0.000 1.374 132 I CB -0.271 37.785 38.000 0.094 0.000 1.057 132 I HN 0.407 nan 8.210 nan 0.000 0.413 133 S N -0.030 115.758 115.700 0.146 0.000 2.400 133 S HA -0.338 4.132 4.470 -0.000 0.000 0.232 133 S C 2.150 176.871 174.600 0.200 0.000 1.025 133 S CA 1.384 59.676 58.200 0.152 0.000 0.993 133 S CB -1.212 62.061 63.200 0.122 0.000 0.808 133 S HN 0.684 nan 8.310 nan 0.000 0.478 134 Y N 1.760 122.108 120.300 0.079 0.000 2.193 134 Y HA -0.011 4.539 4.550 0.000 0.000 0.285 134 Y C 1.895 177.871 175.900 0.125 0.000 1.166 134 Y CA 1.726 59.876 58.100 0.082 0.000 1.181 134 Y CB -0.093 38.395 38.460 0.047 0.000 0.976 134 Y HN 0.270 nan 8.280 nan 0.000 0.520 135 L N 0.308 121.651 121.223 0.199 0.000 2.607 135 L HA 0.040 4.380 4.340 -0.000 0.000 0.228 135 L C 0.731 177.740 176.870 0.231 0.000 1.123 135 L CA -0.013 54.928 54.840 0.167 0.000 0.890 135 L CB -0.160 42.033 42.059 0.223 0.000 1.103 135 L HN -0.098 nan 8.230 nan 0.000 0.468 136 K N 1.751 122.263 120.400 0.186 0.000 2.419 136 K HA 0.099 4.419 4.320 -0.000 0.000 0.282 136 K C 0.806 177.501 176.600 0.159 0.000 1.056 136 K CA 0.957 57.347 56.287 0.172 0.000 1.035 136 K CB 0.338 32.923 32.500 0.142 0.000 0.921 136 K HN 0.310 nan 8.250 nan 0.000 0.472 137 G N 3.026 111.932 108.800 0.177 0.000 2.171 137 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.238 137 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.238 137 G C 0.338 175.349 174.900 0.185 0.000 1.039 137 G CA 0.363 45.569 45.100 0.176 0.000 0.759 137 G HN 0.565 nan 8.290 nan 0.000 0.501 138 S N -0.429 115.434 115.700 0.271 0.000 2.603 138 S HA 0.326 4.796 4.470 -0.000 0.000 0.232 138 S C 1.231 176.111 174.600 0.467 0.000 1.016 138 S CA 0.476 58.869 58.200 0.322 0.000 0.976 138 S CB 0.470 63.852 63.200 0.304 0.000 0.921 138 S HN 1.259 nan 8.310 nan 0.000 0.516 139 S N 0.837 116.689 115.700 0.254 0.000 2.562 139 S HA 0.546 5.016 4.470 -0.000 0.000 0.281 139 S C 1.357 176.052 174.600 0.158 0.000 1.333 139 S CA 0.289 58.460 58.200 -0.050 0.000 1.052 139 S CB 0.947 63.981 63.200 -0.276 0.000 0.884 139 S HN 0.646 nan 8.310 nan 0.000 0.506 140 G N 1.762 110.651 108.800 0.148 0.000 2.279 140 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.223 140 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.223 140 G C 0.533 175.578 174.900 0.241 0.000 1.015 140 G CA -0.095 45.139 45.100 0.222 0.000 0.621 140 G HN 1.359 nan 8.290 nan 0.000 0.506 141 G N 1.365 110.329 108.800 0.274 0.000 2.699 141 G HA2 0.516 4.476 3.960 -0.000 0.000 0.246 141 G HA3 0.516 4.476 3.960 -0.000 0.000 0.246 141 G C -1.912 173.112 174.900 0.206 0.000 1.219 141 G CA 0.157 45.393 45.100 0.226 0.000 0.866 141 G HN 0.448 nan 8.290 nan 0.000 0.572 142 P HA 0.437 nan 4.420 nan 0.000 0.285 142 P C -0.996 176.328 177.300 0.041 0.000 1.269 142 P CA -0.750 62.402 63.100 0.088 0.000 0.844 142 P CB 1.809 33.552 31.700 0.071 0.000 1.094 143 L N 2.005 123.211 121.223 -0.029 0.000 2.305 143 L HA 0.420 4.760 4.340 -0.000 0.000 0.284 143 L C 0.005 176.833 176.870 -0.070 0.000 1.013 143 L CA -0.311 54.464 54.840 -0.108 0.000 0.819 143 L CB 0.884 42.744 42.059 -0.331 0.000 1.227 143 L HN 0.180 nan 8.230 nan 0.000 0.417 144 L N 2.872 124.105 121.223 0.017 0.000 2.325 144 L HA 0.589 4.929 4.340 -0.000 0.000 0.278 144 L C 0.419 177.365 176.870 0.127 0.000 1.023 144 L CA -0.906 53.980 54.840 0.076 0.000 0.811 144 L CB 1.549 43.672 42.059 0.106 0.000 1.249 144 L HN 0.715 nan 8.230 nan 0.000 0.431 145 C N 0.651 120.008 119.300 0.095 0.000 2.641 145 C HA 0.349 4.809 4.460 -0.000 0.000 0.318 145 C C -0.970 174.116 174.990 0.160 0.000 1.490 145 C CA -0.911 58.174 59.018 0.112 0.000 2.260 145 C CB 0.219 27.981 27.740 0.036 0.000 2.103 145 C HN 0.688 nan 8.230 nan 0.000 0.641 146 P HA -0.017 nan 4.420 nan 0.000 0.218 146 P C 1.457 178.721 177.300 -0.061 0.000 1.148 146 P CA 2.782 65.917 63.100 0.058 0.000 0.822 146 P CB -0.300 31.437 31.700 0.061 0.000 0.784 147 A N -0.789 121.966 122.820 -0.109 0.000 2.239 147 A HA 0.293 4.613 4.320 -0.000 0.000 0.209 147 A C 1.756 179.287 177.584 -0.089 0.000 1.171 147 A CA 0.966 52.879 52.037 -0.208 0.000 0.768 147 A CB -1.587 17.101 19.000 -0.521 0.000 0.790 147 A HN 0.268 nan 8.150 nan 0.000 0.478 148 G N -1.252 107.547 108.800 -0.002 0.000 2.166 148 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 148 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 148 G C 0.081 175.120 174.900 0.232 0.000 0.986 148 G CA 0.628 45.781 45.100 0.088 0.000 0.683 148 G HN 0.832 nan 8.290 nan 0.000 0.527 149 H N 0.130 119.207 119.070 0.011 0.000 2.547 149 H HA 0.538 5.094 4.556 -0.000 0.000 0.362 149 H C 0.854 176.185 175.328 0.005 0.000 1.181 149 H CA -0.503 55.552 56.048 0.011 0.000 1.376 149 H CB 1.219 30.987 29.762 0.010 0.000 1.488 149 H HN 0.435 nan 8.280 nan 0.000 0.583 150 A N 2.098 124.978 122.820 0.099 0.000 2.454 150 A HA 0.190 4.510 4.320 -0.000 0.000 0.260 150 A C 0.874 178.464 177.584 0.009 0.000 1.106 150 A CA -0.430 51.628 52.037 0.035 0.000 0.780 150 A CB 0.192 19.201 19.000 0.014 0.000 1.044 150 A HN 0.564 nan 8.150 nan 0.000 0.498 151 V N 2.453 122.339 119.914 -0.047 0.000 3.085 151 V HA 0.426 4.546 4.120 -0.000 0.000 0.245 151 V C 1.279 177.301 176.094 -0.120 0.000 1.114 151 V CA 1.299 63.542 62.300 -0.095 0.000 1.108 151 V CB -0.307 31.413 31.823 -0.173 0.000 0.798 151 V HN 1.274 nan 8.190 nan 0.000 0.471 152 G N -0.617 108.096 108.800 -0.146 0.000 2.342 152 G HA2 0.470 4.430 3.960 -0.000 0.000 0.297 152 G HA3 0.470 4.430 3.960 -0.000 0.000 0.297 152 G C -1.974 172.934 174.900 0.015 0.000 1.313 152 G CA -0.829 44.258 45.100 -0.022 0.000 0.830 152 G HN 0.013 nan 8.290 nan 0.000 0.506 153 L N 0.846 122.143 121.223 0.124 0.000 2.296 153 L HA 0.441 4.781 4.340 -0.000 0.000 0.286 153 L C -0.083 176.963 176.870 0.293 0.000 1.023 153 L CA -0.857 54.082 54.840 0.166 0.000 0.812 153 L CB 1.683 43.818 42.059 0.126 0.000 1.223 153 L HN 0.532 nan 8.230 nan 0.000 0.421 154 F N 4.134 124.157 119.950 0.121 0.000 2.473 154 F HA -0.084 4.443 4.527 -0.000 0.000 0.405 154 F C 1.316 177.218 175.800 0.170 0.000 0.988 154 F CA 0.666 58.759 58.000 0.155 0.000 1.096 154 F CB 0.062 39.132 39.000 0.117 0.000 0.944 154 F HN 0.545 nan 8.300 nan 0.000 0.530 155 R N 3.865 124.373 120.500 0.013 0.000 2.055 155 R HA 0.470 4.810 4.340 -0.000 0.000 0.221 155 R C -0.333 175.772 176.300 -0.325 0.000 1.154 155 R CA 0.977 57.016 56.100 -0.102 0.000 0.975 155 R CB 0.093 30.413 30.300 0.035 0.000 0.869 155 R HN 0.669 nan 8.270 nan 0.000 0.437 156 A N -0.204 122.418 122.820 -0.329 0.000 2.604 156 A HA 0.648 4.968 4.320 -0.000 0.000 0.295 156 A C -1.422 176.215 177.584 0.089 0.000 1.067 156 A CA -0.411 51.457 52.037 -0.283 0.000 0.683 156 A CB 1.275 20.170 19.000 -0.175 0.000 1.281 156 A HN 0.360 nan 8.150 nan 0.000 0.407 157 A N 0.399 123.331 122.820 0.187 0.000 2.462 157 A HA 0.541 4.861 4.320 -0.000 0.000 0.243 157 A C -0.109 177.567 177.584 0.153 0.000 1.076 157 A CA -0.039 52.184 52.037 0.310 0.000 0.773 157 A CB 0.008 19.180 19.000 0.287 0.000 1.010 157 A HN 1.490 nan 8.150 nan 0.000 0.493 158 V N 2.578 122.577 119.914 0.141 0.000 2.311 158 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 158 V C -0.188 175.947 176.094 0.067 0.000 1.022 158 V CA -0.519 61.830 62.300 0.081 0.000 0.830 158 V CB 0.125 31.990 31.823 0.070 0.000 1.012 158 V HN 0.968 nan 8.190 nan 0.000 0.452 159 C N 3.161 122.491 119.300 0.051 0.000 2.454 159 C HA 0.788 5.248 4.460 -0.000 0.000 0.336 159 C C 0.641 175.648 174.990 0.029 0.000 1.189 159 C CA -0.474 58.571 59.018 0.045 0.000 1.877 159 C CB 1.572 29.340 27.740 0.047 0.000 2.348 159 C HN 0.801 nan 8.230 nan 0.000 0.508 160 T N 2.281 116.851 114.554 0.027 0.000 3.038 160 T HA 0.385 4.735 4.350 -0.000 0.000 0.344 160 T C -0.315 174.396 174.700 0.018 0.000 1.054 160 T CA -0.451 61.660 62.100 0.018 0.000 1.092 160 T CB 0.239 69.117 68.868 0.015 0.000 1.031 160 T HN 0.754 nan 8.240 nan 0.000 0.482 161 R N 1.865 122.375 120.500 0.017 0.000 3.146 161 R HA -0.195 4.145 4.340 -0.000 0.000 0.250 161 R C 1.165 177.477 176.300 0.021 0.000 0.912 161 R CA 0.748 56.858 56.100 0.016 0.000 0.633 161 R CB -1.864 28.443 30.300 0.012 0.000 1.180 161 R HN 1.220 nan 8.270 nan 0.000 0.464 162 G N -1.159 107.657 108.800 0.028 0.000 2.166 162 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 162 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 162 G C 0.103 175.026 174.900 0.038 0.000 0.986 162 G CA 0.263 45.384 45.100 0.035 0.000 0.683 162 G HN 0.392 nan 8.290 nan 0.000 0.527 163 V N 0.730 120.665 119.914 0.035 0.000 2.531 163 V HA 0.626 4.746 4.120 -0.000 0.000 0.301 163 V C 0.292 176.411 176.094 0.042 0.000 1.034 163 V CA -0.266 62.053 62.300 0.032 0.000 0.865 163 V CB 2.051 33.884 31.823 0.017 0.000 0.995 163 V HN 0.285 nan 8.190 nan 0.000 0.424 164 T N 4.694 119.280 114.554 0.053 0.000 2.799 164 T HA 0.435 4.785 4.350 -0.000 0.000 0.286 164 T C 0.566 175.294 174.700 0.046 0.000 0.973 164 T CA -0.531 61.610 62.100 0.068 0.000 1.035 164 T CB 1.910 70.842 68.868 0.107 0.000 0.932 164 T HN 0.672 nan 8.240 nan 0.000 0.469 165 K N 0.473 120.900 120.400 0.045 0.000 2.491 165 K HA 0.550 4.870 4.320 -0.000 0.000 0.211 165 K C 0.257 176.878 176.600 0.035 0.000 1.210 165 K CA -0.130 56.173 56.287 0.028 0.000 1.003 165 K CB 1.066 33.578 32.500 0.021 0.000 1.009 165 K HN 0.704 nan 8.250 nan 0.000 0.577 166 A N 0.450 123.305 122.820 0.058 0.000 2.557 166 A HA 0.704 5.024 4.320 -0.000 0.000 0.292 166 A C -1.657 176.001 177.584 0.124 0.000 1.139 166 A CA -0.642 51.439 52.037 0.073 0.000 0.665 166 A CB 1.403 20.439 19.000 0.060 0.000 1.285 166 A HN 0.003 nan 8.150 nan 0.000 0.433 167 V N -1.618 118.396 119.914 0.167 0.000 2.932 167 V HA 0.711 4.831 4.120 -0.000 0.000 0.307 167 V C -1.555 174.708 176.094 0.282 0.000 1.147 167 V CA -0.833 61.647 62.300 0.300 0.000 0.951 167 V CB 1.952 33.968 31.823 0.322 0.000 1.031 167 V HN 0.765 nan 8.190 nan 0.000 0.426 168 D N 3.022 123.579 120.400 0.261 0.000 2.225 168 D HA 0.718 5.358 4.640 -0.000 0.000 0.249 168 D C -0.623 175.854 176.300 0.296 0.000 1.052 168 D CA 0.337 54.414 54.000 0.128 0.000 0.909 168 D CB 1.817 42.634 40.800 0.027 0.000 1.186 168 D HN 0.714 nan 8.370 nan 0.000 0.431 169 F N -0.873 119.140 119.950 0.105 0.000 2.643 169 F HA 0.568 5.095 4.527 0.000 0.000 0.314 169 F C -1.096 174.724 175.800 0.033 0.000 1.096 169 F CA -1.268 56.794 58.000 0.102 0.000 0.953 169 F CB 0.585 39.664 39.000 0.133 0.000 1.345 169 F HN 0.066 nan 8.300 nan 0.000 0.468 170 I N 3.252 124.002 120.570 0.299 0.000 2.301 170 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 170 I C -2.340 173.919 176.117 0.237 0.000 1.046 170 I CA -1.974 59.405 61.300 0.131 0.000 1.282 170 I CB 0.943 38.961 38.000 0.031 0.000 1.409 170 I HN 0.310 nan 8.210 nan 0.000 0.484 171 P HA -0.053 nan 4.420 nan 0.000 0.265 171 P C 0.960 178.284 177.300 0.041 0.000 1.193 171 P CA 0.032 63.266 63.100 0.223 0.000 0.765 171 P CB 0.949 32.706 31.700 0.096 0.000 0.823 172 V N 2.962 122.885 119.914 0.016 0.000 2.660 172 V HA -0.279 3.841 4.120 -0.000 0.000 0.257 172 V C 1.713 177.735 176.094 -0.121 0.000 1.088 172 V CA 2.111 64.354 62.300 -0.094 0.000 1.106 172 V CB -0.880 30.904 31.823 -0.065 0.000 0.686 172 V HN 0.500 nan 8.190 nan 0.000 0.481 173 E N 0.341 120.504 120.200 -0.063 0.000 2.077 173 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 173 E C 2.003 178.537 176.600 -0.109 0.000 0.989 173 E CA 1.791 58.150 56.400 -0.067 0.000 0.800 173 E CB -0.421 29.261 29.700 -0.030 0.000 0.746 173 E HN 0.750 nan 8.360 nan 0.000 0.452 174 N N 0.146 118.773 118.700 -0.122 0.000 2.094 174 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 174 N C 1.701 177.056 175.510 -0.259 0.000 1.023 174 N CA 0.989 53.947 53.050 -0.155 0.000 0.857 174 N CB -0.138 38.265 38.487 -0.140 0.000 1.013 174 N HN 0.111 nan 8.380 nan 0.000 0.426 175 L N 1.384 122.362 121.223 -0.407 0.000 2.017 175 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 175 L C 2.187 178.801 176.870 -0.426 0.000 1.073 175 L CA 1.478 55.879 54.840 -0.732 0.000 0.745 175 L CB -0.765 40.641 42.059 -1.089 0.000 0.894 175 L HN 0.247 nan 8.230 nan 0.000 0.432 176 E N 0.036 120.084 120.200 -0.253 0.000 2.085 176 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 176 E C 2.141 178.686 176.600 -0.091 0.000 0.994 176 E CA 2.079 58.405 56.400 -0.123 0.000 0.801 176 E CB -0.178 29.476 29.700 -0.077 0.000 0.743 176 E HN 0.639 nan 8.360 nan 0.000 0.453 177 T N -1.468 113.028 114.554 -0.097 0.000 2.812 177 T HA -0.096 4.254 4.350 -0.000 0.000 0.264 177 T C 2.123 176.792 174.700 -0.051 0.000 1.042 177 T CA 1.504 63.569 62.100 -0.057 0.000 1.140 177 T CB -0.620 68.220 68.868 -0.046 0.000 0.870 177 T HN -0.058 nan 8.240 nan 0.000 0.445 178 T N 2.414 116.910 114.554 -0.097 0.000 2.721 178 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 178 T C 1.798 176.466 174.700 -0.053 0.000 1.038 178 T CA 1.621 63.680 62.100 -0.068 0.000 1.145 178 T CB -0.567 68.230 68.868 -0.118 0.000 0.858 178 T HN 0.408 nan 8.240 nan 0.000 0.459 179 M N 0.741 120.258 119.600 -0.139 0.000 2.706 179 M HA -0.012 4.468 4.480 -0.000 0.000 0.251 179 M C 0.486 176.872 176.300 0.143 0.000 1.070 179 M CA 1.037 56.318 55.300 -0.032 0.000 1.073 179 M CB -0.202 32.394 32.600 -0.007 0.000 1.449 179 M HN 0.238 nan 8.290 nan 0.000 0.531 180 R N 0.000 120.558 120.500 0.096 0.000 2.786 180 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 180 R CA 0.000 56.156 56.100 0.094 0.000 0.921 180 R CB 0.000 30.335 30.300 0.058 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535