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 2zqq_1_C DATA FIRST_RESID 74 DATA SEQUENCE EDELRVRHLE EENRGIVVLG INRAYGKNSL SKNLIKMLSK AVDALKSDKK DATA SEQUENCE VRTIIIRSEV PGIFCAGADL KERAKMSSSE VGPFVSKIRA VINDIANLPV DATA SEQUENCE PTIAAIDGLA LGGGLELALA CDIRVAASSA KMGLVETKLA IIPGGGGTQR DATA SEQUENCE LPRAIGMSLA KELIFSARVL DGKEAKAVGL ISHVLEQNQE GDAAYRKALD DATA SEQUENCE LAREFLPQGP VAMRVAKLAI NQGMEVDLVT GLAIEEACYA QTIPTKDRLE DATA SEQUENCE GLLAFKEKRP PRYKGE 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.616 176.600 0.027 0.000 1.382 74 E CA 0.000 56.415 56.400 0.024 0.000 0.976 74 E CB 0.000 29.719 29.700 0.031 0.000 0.812 75 D N 2.171 122.591 120.400 0.034 0.000 2.319 75 D HA 0.098 4.743 4.640 0.008 0.000 0.230 75 D C 0.513 176.838 176.300 0.042 0.000 1.094 75 D CA 0.255 54.274 54.000 0.033 0.000 0.856 75 D CB 0.419 41.239 40.800 0.035 0.000 0.915 75 D HN 0.443 nan 8.370 nan 0.000 0.517 76 E N -0.233 119.997 120.200 0.051 0.000 2.208 76 E HA 0.002 4.357 4.350 0.008 0.000 0.193 76 E C 0.119 176.713 176.600 -0.009 0.000 0.988 76 E CA 0.462 56.887 56.400 0.041 0.000 0.828 76 E CB 0.501 30.239 29.700 0.063 0.000 0.763 76 E HN 0.085 nan 8.360 nan 0.000 0.478 77 L N 0.988 122.207 121.223 -0.007 0.000 2.555 77 L HA 0.282 4.626 4.340 0.008 0.000 0.264 77 L C -1.484 175.377 176.870 -0.015 0.000 0.972 77 L CA -0.475 54.350 54.840 -0.025 0.000 0.876 77 L CB 1.325 43.370 42.059 -0.024 0.000 1.216 77 L HN -0.277 nan 8.230 nan 0.000 0.415 78 R N 3.458 123.943 120.500 -0.026 0.000 2.349 78 R HA 0.670 5.015 4.340 0.008 0.000 0.299 78 R C -1.118 175.171 176.300 -0.018 0.000 1.027 78 R CA -0.633 55.457 56.100 -0.016 0.000 0.958 78 R CB 1.893 32.179 30.300 -0.023 0.000 1.047 78 R HN 0.429 nan 8.270 nan 0.000 0.468 79 V N 4.992 124.907 119.914 0.002 0.000 2.305 79 V HA 0.383 4.508 4.120 0.008 0.000 0.275 79 V C 0.319 176.420 176.094 0.012 0.000 1.020 79 V CA -0.660 61.634 62.300 -0.010 0.000 0.811 79 V CB 0.955 32.791 31.823 0.021 0.000 1.031 79 V HN 0.504 nan 8.190 nan 0.000 0.439 80 R N 2.917 123.403 120.500 -0.025 0.000 2.265 80 R HA 0.455 4.800 4.340 0.008 0.000 0.319 80 R C -0.388 175.889 176.300 -0.038 0.000 1.006 80 R CA -0.565 55.547 56.100 0.020 0.000 0.880 80 R CB 1.041 31.357 30.300 0.026 0.000 1.077 80 R HN 0.657 nan 8.270 nan 0.000 0.454 81 H N 5.039 124.129 119.070 0.033 0.000 2.788 81 H HA 0.121 4.682 4.556 0.008 0.000 0.254 81 H C 0.425 175.775 175.328 0.036 0.000 1.541 81 H CA -0.329 55.740 56.048 0.035 0.000 1.295 81 H CB 0.338 30.116 29.762 0.028 0.000 1.592 81 H HN 0.317 nan 8.280 nan 0.000 0.545 82 L N 2.456 123.737 121.223 0.097 0.000 2.586 82 L HA -0.198 4.147 4.340 0.008 0.000 0.307 82 L C 0.553 177.470 176.870 0.079 0.000 1.274 82 L CA 0.788 55.676 54.840 0.081 0.000 0.857 82 L CB 0.123 42.219 42.059 0.061 0.000 1.099 82 L HN 0.558 nan 8.230 nan 0.000 0.525 83 E N 1.063 121.299 120.200 0.060 0.000 2.249 83 E HA 0.408 4.763 4.350 0.008 0.000 0.263 83 E C 0.104 176.725 176.600 0.034 0.000 0.950 83 E CA -0.839 55.590 56.400 0.048 0.000 0.827 83 E CB 0.688 30.413 29.700 0.042 0.000 1.220 83 E HN 0.452 nan 8.360 nan 0.000 0.411 84 E N 0.858 121.075 120.200 0.029 0.000 3.428 84 E HA -0.472 3.883 4.350 0.008 0.000 0.443 84 E C 1.502 178.112 176.600 0.018 0.000 1.604 84 E CA 2.010 58.422 56.400 0.020 0.000 1.328 84 E CB -1.286 28.423 29.700 0.016 0.000 1.408 84 E HN 0.913 nan 8.360 nan 0.000 0.437 85 E N 1.629 121.835 120.200 0.011 0.000 2.136 85 E HA -0.237 4.118 4.350 0.008 0.000 0.202 85 E C 0.822 177.424 176.600 0.003 0.000 1.019 85 E CA 1.880 58.282 56.400 0.004 0.000 0.819 85 E CB -0.110 29.589 29.700 -0.003 0.000 0.739 85 E HN 0.313 nan 8.360 nan 0.000 0.458 86 N N 0.634 119.340 118.700 0.010 0.000 2.321 86 N HA 0.039 4.784 4.740 0.008 0.000 0.242 86 N C -0.479 175.049 175.510 0.031 0.000 1.141 86 N CA -0.085 52.971 53.050 0.011 0.000 0.864 86 N CB 0.276 38.767 38.487 0.006 0.000 1.100 86 N HN 0.105 nan 8.380 nan 0.000 0.510 87 R N 0.312 120.833 120.500 0.035 0.000 2.484 87 R HA 0.215 4.560 4.340 0.008 0.000 0.293 87 R C 1.046 177.380 176.300 0.057 0.000 1.023 87 R CA 1.320 57.449 56.100 0.050 0.000 1.037 87 R CB -0.015 30.310 30.300 0.042 0.000 0.951 87 R HN 0.348 nan 8.270 nan 0.000 0.418 88 G N 4.029 112.874 108.800 0.074 0.000 2.259 88 G HA2 -0.229 3.736 3.960 0.008 0.000 0.217 88 G HA3 -0.229 3.736 3.960 0.008 0.000 0.217 88 G C 0.150 175.092 174.900 0.070 0.000 1.001 88 G CA -0.120 45.026 45.100 0.078 0.000 0.627 88 G HN 0.550 nan 8.290 nan 0.000 0.501 89 I N 1.996 122.598 120.570 0.054 0.000 2.352 89 I HA 0.493 4.668 4.170 0.008 0.000 0.290 89 I C 0.063 176.184 176.117 0.007 0.000 1.036 89 I CA -0.802 60.518 61.300 0.034 0.000 1.336 89 I CB 1.694 39.705 38.000 0.017 0.000 1.407 89 I HN -0.102 nan 8.210 nan 0.000 0.497 90 V N 7.640 127.532 119.914 -0.037 0.000 2.384 90 V HA 0.306 4.431 4.120 0.008 0.000 0.287 90 V C 0.050 176.095 176.094 -0.082 0.000 1.020 90 V CA -0.653 61.548 62.300 -0.164 0.000 0.850 90 V CB 1.907 33.547 31.823 -0.306 0.000 0.987 90 V HN 0.390 nan 8.190 nan 0.000 0.436 91 V N 6.519 126.400 119.914 -0.054 0.000 2.439 91 V HA 0.450 4.575 4.120 0.008 0.000 0.282 91 V C -0.352 175.728 176.094 -0.023 0.000 1.039 91 V CA -0.589 61.725 62.300 0.023 0.000 0.913 91 V CB 1.601 33.491 31.823 0.111 0.000 0.983 91 V HN 0.551 nan 8.190 nan 0.000 0.460 92 L N 4.565 125.785 121.223 -0.005 0.000 2.298 92 L HA 0.758 5.103 4.340 0.008 0.000 0.284 92 L C 0.520 177.367 176.870 -0.039 0.000 1.013 92 L CA 0.262 55.086 54.840 -0.028 0.000 0.824 92 L CB 1.406 43.453 42.059 -0.021 0.000 1.221 92 L HN 0.761 nan 8.230 nan 0.000 0.418 93 G N 4.968 113.730 108.800 -0.064 0.000 2.557 93 G HA2 0.588 4.553 3.960 0.008 0.000 0.310 93 G HA3 0.588 4.553 3.960 0.008 0.000 0.310 93 G C -0.466 174.370 174.900 -0.106 0.000 1.328 93 G CA -0.458 44.585 45.100 -0.096 0.000 0.945 93 G HN 0.457 nan 8.290 nan 0.000 0.494 94 I N 1.810 122.289 120.570 -0.152 0.000 2.496 94 I HA 0.131 4.306 4.170 0.008 0.000 0.285 94 I C 0.406 176.442 176.117 -0.134 0.000 1.080 94 I CA -0.031 61.175 61.300 -0.157 0.000 1.404 94 I CB 1.148 39.005 38.000 -0.237 0.000 1.403 94 I HN 0.466 nan 8.210 nan 0.000 0.539 95 N N 6.822 125.460 118.700 -0.102 0.000 2.664 95 N HA 0.400 5.145 4.740 0.008 0.000 0.257 95 N C -0.833 174.623 175.510 -0.090 0.000 1.108 95 N CA -0.542 52.461 53.050 -0.079 0.000 0.822 95 N CB 0.524 38.990 38.487 -0.035 0.000 1.199 95 N HN 0.590 nan 8.380 nan 0.000 0.529 96 R N 2.151 122.529 120.500 -0.204 0.000 2.568 96 R HA 0.189 4.534 4.340 0.008 0.000 0.232 96 R C 0.558 176.537 176.300 -0.534 0.000 1.412 96 R CA -0.145 55.644 56.100 -0.518 0.000 1.492 96 R CB 0.563 30.493 30.300 -0.616 0.000 1.441 96 R HN 0.441 nan 8.270 nan 0.000 0.768 97 A N 0.739 123.421 122.820 -0.230 0.000 1.948 97 A HA -0.256 4.068 4.320 0.008 0.000 0.220 97 A C 1.725 179.244 177.584 -0.108 0.000 1.177 97 A CA 1.581 53.546 52.037 -0.119 0.000 0.636 97 A CB -0.608 18.384 19.000 -0.013 0.000 0.815 97 A HN 0.692 nan 8.150 nan 0.000 0.449 98 Y N -1.437 118.858 120.300 -0.009 0.000 2.569 98 Y HA 0.220 4.775 4.550 0.008 0.000 0.293 98 Y C 1.423 177.321 175.900 -0.003 0.000 1.144 98 Y CA 0.562 58.659 58.100 -0.005 0.000 1.321 98 Y CB -0.740 37.716 38.460 -0.006 0.000 0.982 98 Y HN 0.107 nan 8.280 nan 0.000 0.558 99 G N -0.075 108.476 108.800 -0.414 0.000 4.299 99 G HA2 0.191 4.156 3.960 0.008 0.000 0.290 99 G HA3 0.191 4.156 3.960 0.008 0.000 0.290 99 G C 0.191 174.977 174.900 -0.189 0.000 1.019 99 G CA -0.582 44.374 45.100 -0.240 0.000 0.790 99 G HN 0.195 nan 8.290 nan 0.000 0.452 100 K N 0.323 120.626 120.400 -0.162 0.000 3.016 100 K HA -0.260 4.064 4.320 0.008 0.000 0.262 100 K C 0.688 177.211 176.600 -0.128 0.000 1.043 100 K CA 0.757 56.981 56.287 -0.105 0.000 0.761 100 K CB -1.575 30.895 32.500 -0.050 0.000 1.230 100 K HN 0.661 nan 8.250 nan 0.000 0.485 101 N N -0.817 117.759 118.700 -0.206 0.000 2.753 101 N HA -0.215 4.530 4.740 0.008 0.000 0.251 101 N C -0.096 175.324 175.510 -0.149 0.000 1.097 101 N CA 0.658 53.588 53.050 -0.200 0.000 0.786 101 N CB -0.723 37.652 38.487 -0.187 0.000 1.137 101 N HN 0.629 nan 8.380 nan 0.000 0.566 102 S N 0.277 115.905 115.700 -0.119 0.000 2.558 102 S HA 0.104 4.579 4.470 0.008 0.000 0.287 102 S C 0.577 175.156 174.600 -0.036 0.000 1.321 102 S CA -0.315 57.852 58.200 -0.056 0.000 1.048 102 S CB 0.678 63.862 63.200 -0.026 0.000 0.844 102 S HN 0.285 nan 8.310 nan 0.000 0.512 103 L N 3.376 124.600 121.223 0.001 0.000 2.382 103 L HA 0.139 4.483 4.340 0.008 0.000 0.259 103 L C 1.147 178.091 176.870 0.122 0.000 1.291 103 L CA -0.499 54.354 54.840 0.023 0.000 1.176 103 L CB -1.180 40.876 42.059 -0.005 0.000 1.373 103 L HN 0.865 nan 8.230 nan 0.000 0.426 104 S N 0.160 115.925 115.700 0.107 0.000 2.600 104 S HA 0.080 4.555 4.470 0.008 0.000 0.265 104 S C 1.241 175.988 174.600 0.246 0.000 1.325 104 S CA -0.623 57.673 58.200 0.161 0.000 1.002 104 S CB 1.401 64.655 63.200 0.090 0.000 0.921 104 S HN 0.618 nan 8.310 nan 0.000 0.554 105 K N 1.036 121.578 120.400 0.237 0.000 2.074 105 K HA -0.279 4.045 4.320 0.008 0.000 0.209 105 K C 1.866 178.572 176.600 0.176 0.000 1.048 105 K CA 1.865 58.318 56.287 0.276 0.000 0.926 105 K CB -0.403 32.121 32.500 0.041 0.000 0.713 105 K HN 0.721 nan 8.250 nan 0.000 0.444 106 N N 0.771 119.536 118.700 0.108 0.000 2.250 106 N HA -0.138 4.606 4.740 0.008 0.000 0.181 106 N C 1.969 177.519 175.510 0.067 0.000 1.017 106 N CA 0.797 53.894 53.050 0.078 0.000 0.866 106 N CB -0.083 38.444 38.487 0.066 0.000 0.985 106 N HN 0.205 nan 8.380 nan 0.000 0.429 107 L N 2.658 123.920 121.223 0.066 0.000 1.989 107 L HA -0.100 4.245 4.340 0.008 0.000 0.211 107 L C 2.379 179.261 176.870 0.020 0.000 1.071 107 L CA 1.455 56.315 54.840 0.033 0.000 0.749 107 L CB -1.000 41.065 42.059 0.010 0.000 0.890 107 L HN 0.343 nan 8.230 nan 0.000 0.431 108 I N -2.611 117.976 120.570 0.029 0.000 2.454 108 I HA -0.260 3.915 4.170 0.008 0.000 0.254 108 I C 2.430 178.553 176.117 0.010 0.000 1.156 108 I CA 1.682 62.982 61.300 0.001 0.000 1.433 108 I CB -0.622 37.361 38.000 -0.028 0.000 1.082 108 I HN 0.307 nan 8.210 nan 0.000 0.432 109 K N 1.243 121.664 120.400 0.034 0.000 2.026 109 K HA -0.130 4.195 4.320 0.008 0.000 0.208 109 K C 2.168 178.780 176.600 0.021 0.000 1.048 109 K CA 1.989 58.295 56.287 0.032 0.000 0.929 109 K CB -0.116 32.411 32.500 0.045 0.000 0.713 109 K HN 0.376 nan 8.250 nan 0.000 0.439 110 M N 0.219 119.830 119.600 0.020 0.000 2.200 110 M HA -0.124 4.360 4.480 0.008 0.000 0.265 110 M C 2.114 178.417 176.300 0.007 0.000 1.066 110 M CA 0.785 56.094 55.300 0.015 0.000 1.127 110 M CB -0.187 32.422 32.600 0.015 0.000 1.379 110 M HN 0.145 nan 8.290 nan 0.000 0.420 111 L N -0.046 121.176 121.223 -0.002 0.000 1.989 111 L HA -0.194 4.151 4.340 0.008 0.000 0.211 111 L C 2.660 179.527 176.870 -0.004 0.000 1.071 111 L CA 2.011 56.844 54.840 -0.010 0.000 0.749 111 L CB -0.931 41.114 42.059 -0.023 0.000 0.890 111 L HN 0.245 nan 8.230 nan 0.000 0.431 112 S N -1.094 114.604 115.700 -0.004 0.000 2.400 112 S HA -0.291 4.184 4.470 0.008 0.000 0.232 112 S C 2.189 176.793 174.600 0.006 0.000 1.025 112 S CA 1.854 60.053 58.200 -0.001 0.000 0.993 112 S CB -0.324 62.875 63.200 -0.002 0.000 0.808 112 S HN 0.508 nan 8.310 nan 0.000 0.478 113 K N 0.332 120.738 120.400 0.010 0.000 2.057 113 K HA 0.039 4.364 4.320 0.008 0.000 0.206 113 K C 2.190 178.802 176.600 0.019 0.000 1.050 113 K CA 1.132 57.428 56.287 0.015 0.000 0.935 113 K CB -0.494 32.017 32.500 0.017 0.000 0.715 113 K HN 0.370 nan 8.250 nan 0.000 0.439 114 A N 0.604 123.434 122.820 0.017 0.000 1.930 114 A HA -0.068 4.256 4.320 0.008 0.000 0.217 114 A C 2.176 179.773 177.584 0.021 0.000 1.175 114 A CA 1.386 53.436 52.037 0.022 0.000 0.627 114 A CB -0.455 18.552 19.000 0.012 0.000 0.815 114 A HN 0.173 nan 8.150 nan 0.000 0.443 115 V N 0.641 120.563 119.914 0.012 0.000 2.307 115 V HA -0.217 3.907 4.120 0.008 0.000 0.245 115 V C 2.103 178.206 176.094 0.016 0.000 1.045 115 V CA 2.137 64.444 62.300 0.012 0.000 1.024 115 V CB -0.795 31.031 31.823 0.005 0.000 0.651 115 V HN 0.498 nan 8.190 nan 0.000 0.449 116 D N 0.426 120.835 120.400 0.014 0.000 2.182 116 D HA -0.154 4.491 4.640 0.008 0.000 0.201 116 D C 2.140 178.453 176.300 0.021 0.000 0.986 116 D CA 1.692 55.701 54.000 0.015 0.000 0.847 116 D CB -0.100 40.707 40.800 0.013 0.000 0.942 116 D HN 0.480 nan 8.370 nan 0.000 0.467 117 A N 0.822 123.659 122.820 0.028 0.000 1.843 117 A HA -0.051 4.274 4.320 0.008 0.000 0.213 117 A C 2.420 180.033 177.584 0.048 0.000 1.202 117 A CA 0.527 52.587 52.037 0.038 0.000 0.607 117 A CB -0.859 18.170 19.000 0.049 0.000 0.847 117 A HN 0.148 nan 8.150 nan 0.000 0.445 118 L N -0.497 120.757 121.223 0.053 0.000 2.089 118 L HA -0.285 4.060 4.340 0.008 0.000 0.213 118 L C 2.596 179.491 176.870 0.042 0.000 1.079 118 L CA 1.980 56.854 54.840 0.056 0.000 0.758 118 L CB -0.421 41.659 42.059 0.035 0.000 0.891 118 L HN 0.417 nan 8.230 nan 0.000 0.433 119 K N 0.481 120.899 120.400 0.029 0.000 2.020 119 K HA -0.219 4.105 4.320 0.008 0.000 0.212 119 K C 2.178 178.791 176.600 0.021 0.000 1.050 119 K CA 2.126 58.425 56.287 0.021 0.000 0.929 119 K CB -0.259 32.250 32.500 0.015 0.000 0.714 119 K HN 0.401 nan 8.250 nan 0.000 0.443 120 S N -0.274 115.440 115.700 0.023 0.000 2.496 120 S HA -0.036 4.439 4.470 0.008 0.000 0.224 120 S C 0.435 175.051 174.600 0.025 0.000 0.996 120 S CA 0.092 58.304 58.200 0.020 0.000 0.927 120 S CB -0.229 62.981 63.200 0.016 0.000 0.774 120 S HN 0.326 nan 8.310 nan 0.000 0.524 121 D N 3.168 123.592 120.400 0.039 0.000 2.434 121 D HA 0.042 4.687 4.640 0.008 0.000 0.252 121 D C 1.058 177.383 176.300 0.043 0.000 1.185 121 D CA 0.137 54.166 54.000 0.049 0.000 0.886 121 D CB 0.928 41.783 40.800 0.090 0.000 1.148 121 D HN 0.568 nan 8.370 nan 0.000 0.483 122 K N 2.934 123.354 120.400 0.033 0.000 2.400 122 K HA -0.022 4.303 4.320 0.008 0.000 0.194 122 K C 1.400 178.022 176.600 0.036 0.000 1.033 122 K CA 0.254 56.557 56.287 0.027 0.000 1.021 122 K CB 0.116 32.626 32.500 0.017 0.000 0.808 122 K HN 0.325 nan 8.250 nan 0.000 0.505 123 K N 0.889 121.317 120.400 0.048 0.000 2.314 123 K HA 0.089 4.414 4.320 0.008 0.000 0.198 123 K C 0.310 176.957 176.600 0.079 0.000 1.045 123 K CA -0.025 56.296 56.287 0.058 0.000 0.988 123 K CB 0.099 32.631 32.500 0.054 0.000 0.783 123 K HN -0.117 nan 8.250 nan 0.000 0.484 124 V N 2.470 122.437 119.914 0.089 0.000 2.715 124 V HA 0.112 4.237 4.120 0.008 0.000 0.299 124 V C 1.024 177.157 176.094 0.065 0.000 1.054 124 V CA -0.227 62.125 62.300 0.087 0.000 1.077 124 V CB 1.192 33.063 31.823 0.080 0.000 0.972 124 V HN 0.352 nan 8.190 nan 0.000 0.484 125 R N 1.273 121.815 120.500 0.070 0.000 2.435 125 R HA 0.264 4.608 4.340 0.008 0.000 0.221 125 R C -0.225 176.131 176.300 0.093 0.000 0.885 125 R CA 0.187 56.331 56.100 0.073 0.000 1.018 125 R CB 1.046 31.397 30.300 0.085 0.000 1.259 125 R HN 0.720 nan 8.270 nan 0.000 0.597 126 T N 0.912 115.524 114.554 0.097 0.000 3.193 126 T HA 0.437 4.791 4.350 0.008 0.000 0.332 126 T C -1.060 173.687 174.700 0.079 0.000 1.208 126 T CA -0.493 61.682 62.100 0.126 0.000 1.080 126 T CB 2.260 71.248 68.868 0.201 0.000 1.180 126 T HN -0.043 nan 8.240 nan 0.000 0.469 127 I N 3.483 124.098 120.570 0.076 0.000 2.404 127 I HA 0.539 4.714 4.170 0.008 0.000 0.293 127 I C -0.525 175.635 176.117 0.071 0.000 0.992 127 I CA -0.863 60.467 61.300 0.050 0.000 1.149 127 I CB 1.545 39.566 38.000 0.035 0.000 1.315 127 I HN 0.453 nan 8.210 nan 0.000 0.446 128 I N 6.831 127.443 120.570 0.070 0.000 2.404 128 I HA 0.439 4.614 4.170 0.008 0.000 0.293 128 I C -0.421 175.766 176.117 0.117 0.000 0.992 128 I CA -0.595 60.768 61.300 0.104 0.000 1.149 128 I CB 1.964 40.038 38.000 0.123 0.000 1.315 128 I HN 0.363 nan 8.210 nan 0.000 0.446 129 I N 6.634 127.291 120.570 0.144 0.000 2.339 129 I HA 0.421 4.595 4.170 0.008 0.000 0.290 129 I C -0.246 176.010 176.117 0.233 0.000 0.994 129 I CA -0.522 60.862 61.300 0.140 0.000 1.191 129 I CB 1.288 39.376 38.000 0.147 0.000 1.343 129 I HN 0.652 nan 8.210 nan 0.000 0.458 130 R N 3.790 124.374 120.500 0.140 0.000 2.810 130 R HA 0.669 5.014 4.340 0.008 0.000 0.266 130 R C -1.221 175.062 176.300 -0.028 0.000 1.061 130 R CA -0.852 55.355 56.100 0.179 0.000 0.943 130 R CB 1.145 31.556 30.300 0.186 0.000 1.237 130 R HN 0.354 nan 8.270 nan 0.000 0.459 131 S N -1.103 114.595 115.700 -0.005 0.000 2.501 131 S HA 0.322 4.796 4.470 0.008 0.000 0.301 131 S C -0.384 174.161 174.600 -0.093 0.000 1.096 131 S CA -0.697 57.446 58.200 -0.095 0.000 1.063 131 S CB 1.225 64.385 63.200 -0.067 0.000 1.042 131 S HN 0.663 nan 8.310 nan 0.000 0.494 132 E N 2.034 122.169 120.200 -0.109 0.000 2.463 132 E HA 0.162 4.517 4.350 0.008 0.000 0.193 132 E C -0.679 175.881 176.600 -0.067 0.000 1.041 132 E CA 0.069 56.406 56.400 -0.104 0.000 0.879 132 E CB 0.717 30.357 29.700 -0.100 0.000 0.997 132 E HN 0.338 nan 8.360 nan 0.000 0.478 133 V N 3.152 123.032 119.914 -0.056 0.000 2.313 133 V HA 0.214 4.339 4.120 0.008 0.000 0.278 133 V C -2.345 173.742 176.094 -0.013 0.000 1.017 133 V CA -2.202 60.077 62.300 -0.036 0.000 0.823 133 V CB 0.981 32.774 31.823 -0.051 0.000 1.010 133 V HN -0.028 nan 8.190 nan 0.000 0.443 134 P HA 0.168 nan 4.420 nan 0.000 0.264 134 P C 1.084 178.395 177.300 0.018 0.000 1.183 134 P CA 1.394 64.500 63.100 0.010 0.000 0.763 134 P CB 0.597 32.301 31.700 0.007 0.000 0.807 135 G N 2.287 111.105 108.800 0.030 0.000 2.184 135 G HA2 -0.247 3.718 3.960 0.008 0.000 0.264 135 G HA3 -0.247 3.718 3.960 0.008 0.000 0.264 135 G C 0.074 175.000 174.900 0.043 0.000 0.975 135 G CA -0.147 44.973 45.100 0.033 0.000 0.642 135 G HN 0.518 nan 8.290 nan 0.000 0.536 136 I N -0.955 119.645 120.570 0.051 0.000 2.607 136 I HA 0.490 4.665 4.170 0.008 0.000 0.290 136 I C 0.610 176.791 176.117 0.107 0.000 1.129 136 I CA -1.018 60.319 61.300 0.062 0.000 1.042 136 I CB 1.690 39.696 38.000 0.011 0.000 1.242 136 I HN -0.024 nan 8.210 nan 0.000 0.421 137 F N 5.273 125.212 119.950 -0.018 0.000 2.387 137 F HA 0.412 4.943 4.527 0.006 0.000 0.278 137 F C 0.438 176.223 175.800 -0.024 0.000 1.010 137 F CA 0.073 58.063 58.000 -0.016 0.000 1.236 137 F CB 0.745 39.742 39.000 -0.005 0.000 1.137 137 F HN 0.457 nan 8.300 nan 0.000 0.604 138 C N 0.829 120.160 119.300 0.051 0.000 3.097 138 C HA 0.617 5.082 4.460 0.008 0.000 0.422 138 C C 0.658 175.679 174.990 0.051 0.000 0.999 138 C CA -0.422 58.560 59.018 -0.061 0.000 1.235 138 C CB 0.094 27.724 27.740 -0.183 0.000 1.615 138 C HN 0.670 nan 8.230 nan 0.000 0.553 139 A N 3.623 126.449 122.820 0.010 0.000 2.238 139 A HA 0.589 4.914 4.320 0.008 0.000 0.208 139 A C 1.482 179.082 177.584 0.027 0.000 1.177 139 A CA 1.633 53.685 52.037 0.025 0.000 0.804 139 A CB -0.806 18.198 19.000 0.007 0.000 0.823 139 A HN 2.767 nan 8.150 nan 0.000 0.482 140 G N -1.453 107.360 108.800 0.022 0.000 2.451 140 G HA2 0.348 4.312 3.960 0.008 0.000 0.208 140 G HA3 0.348 4.312 3.960 0.008 0.000 0.208 140 G C 0.214 175.129 174.900 0.025 0.000 1.248 140 G CA -0.370 44.745 45.100 0.026 0.000 0.989 140 G HN 1.583 nan 8.290 nan 0.000 0.559 141 A N -0.251 122.596 122.820 0.045 0.000 2.407 141 A HA 0.511 4.835 4.320 0.008 0.000 0.248 141 A C 0.450 178.082 177.584 0.080 0.000 1.082 141 A CA 0.895 52.985 52.037 0.088 0.000 0.785 141 A CB 0.370 19.448 19.000 0.130 0.000 1.020 141 A HN 1.028 nan 8.150 nan 0.000 0.489 142 D N 2.314 122.773 120.400 0.098 0.000 2.357 142 D HA -0.010 4.635 4.640 0.008 0.000 0.265 142 D C 1.169 177.499 176.300 0.050 0.000 1.334 142 D CA -0.164 53.871 54.000 0.058 0.000 0.984 142 D CB 0.162 40.995 40.800 0.056 0.000 1.077 142 D HN 0.401 nan 8.370 nan 0.000 0.514 143 L N 4.672 125.919 121.223 0.039 0.000 2.127 143 L HA -0.215 4.130 4.340 0.008 0.000 0.211 143 L C 2.081 178.962 176.870 0.019 0.000 1.089 143 L CA 1.812 56.672 54.840 0.032 0.000 0.757 143 L CB -0.515 41.560 42.059 0.027 0.000 0.899 143 L HN 0.529 nan 8.230 nan 0.000 0.434 144 K N -0.775 119.635 120.400 0.017 0.000 2.097 144 K HA -0.188 4.137 4.320 0.008 0.000 0.206 144 K C 1.587 178.183 176.600 -0.006 0.000 1.049 144 K CA 1.733 58.026 56.287 0.010 0.000 0.933 144 K CB -0.324 32.187 32.500 0.019 0.000 0.717 144 K HN 0.389 nan 8.250 nan 0.000 0.442 145 E N 0.208 120.398 120.200 -0.016 0.000 2.230 145 E HA -0.063 4.292 4.350 0.008 0.000 0.192 145 E C 2.085 178.638 176.600 -0.077 0.000 0.987 145 E CA 0.169 56.533 56.400 -0.060 0.000 0.841 145 E CB 0.118 29.760 29.700 -0.097 0.000 0.783 145 E HN 0.164 nan 8.360 nan 0.000 0.481 146 R N 1.568 122.047 120.500 -0.035 0.000 2.081 146 R HA -0.052 4.293 4.340 0.008 0.000 0.235 146 R C 2.005 178.297 176.300 -0.013 0.000 1.131 146 R CA 1.572 57.663 56.100 -0.015 0.000 0.960 146 R CB -0.657 29.666 30.300 0.038 0.000 0.856 146 R HN 0.129 nan 8.270 nan 0.000 0.436 147 A N 0.474 123.290 122.820 -0.008 0.000 2.019 147 A HA -0.170 4.155 4.320 0.008 0.000 0.219 147 A C 2.045 179.620 177.584 -0.015 0.000 1.164 147 A CA 1.670 53.704 52.037 -0.005 0.000 0.644 147 A CB -0.505 18.494 19.000 -0.001 0.000 0.805 147 A HN 0.380 nan 8.150 nan 0.000 0.449 148 K N -1.137 119.246 120.400 -0.029 0.000 2.365 148 K HA 0.127 4.451 4.320 0.008 0.000 0.197 148 K C 0.272 176.844 176.600 -0.046 0.000 1.042 148 K CA -0.057 56.208 56.287 -0.036 0.000 0.987 148 K CB -0.113 32.360 32.500 -0.045 0.000 0.779 148 K HN 0.500 nan 8.250 nan 0.000 0.484 149 M N 2.212 121.779 119.600 -0.055 0.000 2.217 149 M HA 0.008 4.493 4.480 0.008 0.000 0.354 149 M C 0.281 176.567 176.300 -0.024 0.000 1.225 149 M CA -0.231 55.035 55.300 -0.057 0.000 1.137 149 M CB 1.412 33.967 32.600 -0.075 0.000 1.576 149 M HN 0.075 nan 8.290 nan 0.000 0.461 150 S N 1.188 116.877 115.700 -0.019 0.000 2.614 150 S HA 0.181 4.655 4.470 0.008 0.000 0.265 150 S C 1.193 175.797 174.600 0.006 0.000 1.303 150 S CA -0.328 57.869 58.200 -0.006 0.000 1.000 150 S CB 1.110 64.307 63.200 -0.006 0.000 0.935 150 S HN 0.813 nan 8.310 nan 0.000 0.551 151 S N 1.070 116.776 115.700 0.010 0.000 2.383 151 S HA -0.192 4.283 4.470 0.008 0.000 0.229 151 S C 1.887 176.500 174.600 0.022 0.000 1.030 151 S CA 1.359 59.569 58.200 0.017 0.000 1.002 151 S CB -1.392 61.816 63.200 0.014 0.000 0.829 151 S HN 1.092 nan 8.310 nan 0.000 0.467 152 S N 1.388 117.099 115.700 0.018 0.000 2.461 152 S HA 0.098 4.573 4.470 0.008 0.000 0.228 152 S C 1.512 176.130 174.600 0.030 0.000 1.005 152 S CA 0.463 58.675 58.200 0.021 0.000 0.942 152 S CB -0.401 62.809 63.200 0.015 0.000 0.776 152 S HN 0.697 nan 8.310 nan 0.000 0.514 153 E N 0.748 120.964 120.200 0.027 0.000 2.447 153 E HA 0.120 4.474 4.350 0.008 0.000 0.195 153 E C 1.587 178.233 176.600 0.077 0.000 1.028 153 E CA 0.167 56.590 56.400 0.037 0.000 0.876 153 E CB 0.067 29.768 29.700 0.000 0.000 0.885 153 E HN 0.351 nan 8.360 nan 0.000 0.500 154 V N 1.110 121.067 119.914 0.072 0.000 2.216 154 V HA -0.213 3.912 4.120 0.008 0.000 0.243 154 V C 2.424 178.595 176.094 0.128 0.000 1.044 154 V CA 2.209 64.575 62.300 0.109 0.000 0.995 154 V CB -1.162 30.705 31.823 0.073 0.000 0.633 154 V HN 0.400 nan 8.190 nan 0.000 0.446 155 G N 0.819 109.667 108.800 0.080 0.000 2.599 155 G HA2 -0.273 3.692 3.960 0.008 0.000 0.219 155 G HA3 -0.273 3.692 3.960 0.008 0.000 0.219 155 G C -0.182 174.758 174.900 0.067 0.000 1.193 155 G CA 1.613 46.750 45.100 0.061 0.000 0.778 155 G HN 0.516 nan 8.290 nan 0.000 0.589 156 P HA -0.126 nan 4.420 nan 0.000 0.215 156 P C 1.657 179.023 177.300 0.110 0.000 1.157 156 P CA 0.950 64.099 63.100 0.081 0.000 0.874 156 P CB -0.156 31.596 31.700 0.086 0.000 0.790 157 F N 0.250 120.204 119.950 0.006 0.000 2.075 157 F HA -0.187 4.343 4.527 0.004 0.000 0.297 157 F C 2.027 177.831 175.800 0.006 0.000 1.113 157 F CA 1.330 59.333 58.000 0.006 0.000 1.218 157 F CB -1.036 37.967 39.000 0.006 0.000 0.984 157 F HN -0.315 nan 8.300 nan 0.000 0.472 158 V N -0.486 119.400 119.914 -0.046 0.000 2.392 158 V HA -0.317 3.807 4.120 0.008 0.000 0.249 158 V C 2.475 178.479 176.094 -0.149 0.000 1.059 158 V CA 2.118 64.337 62.300 -0.135 0.000 1.051 158 V CB -1.078 30.742 31.823 -0.004 0.000 0.658 158 V HN 0.360 nan 8.190 nan 0.000 0.455 159 S N -0.620 115.029 115.700 -0.084 0.000 2.402 159 S HA -0.188 4.287 4.470 0.008 0.000 0.229 159 S C 2.004 176.546 174.600 -0.097 0.000 1.021 159 S CA 1.526 59.687 58.200 -0.066 0.000 0.974 159 S CB -0.256 62.930 63.200 -0.024 0.000 0.800 159 S HN 0.527 nan 8.310 nan 0.000 0.484 160 K N 2.062 122.380 120.400 -0.136 0.000 2.026 160 K HA 0.038 4.363 4.320 0.008 0.000 0.208 160 K C 1.713 178.205 176.600 -0.180 0.000 1.048 160 K CA 1.368 57.572 56.287 -0.139 0.000 0.929 160 K CB -0.672 31.744 32.500 -0.142 0.000 0.713 160 K HN 0.343 nan 8.250 nan 0.000 0.439 161 I N 0.300 120.691 120.570 -0.298 0.000 2.163 161 I HA -0.301 3.874 4.170 0.008 0.000 0.243 161 I C 2.678 178.712 176.117 -0.138 0.000 1.085 161 I CA 1.483 62.634 61.300 -0.249 0.000 1.347 161 I CB -0.345 37.465 38.000 -0.317 0.000 1.044 161 I HN 0.249 nan 8.210 nan 0.000 0.408 162 R N 1.196 121.624 120.500 -0.119 0.000 2.091 162 R HA -0.213 4.132 4.340 0.008 0.000 0.238 162 R C 2.349 178.617 176.300 -0.054 0.000 1.136 162 R CA 1.771 57.828 56.100 -0.070 0.000 0.959 162 R CB -0.243 30.024 30.300 -0.056 0.000 0.856 162 R HN 0.388 nan 8.270 nan 0.000 0.437 163 A N 0.060 122.845 122.820 -0.058 0.000 1.898 163 A HA -0.077 4.248 4.320 0.008 0.000 0.216 163 A C 2.233 179.795 177.584 -0.036 0.000 1.181 163 A CA 1.458 53.471 52.037 -0.040 0.000 0.620 163 A CB -0.398 18.581 19.000 -0.037 0.000 0.819 163 A HN 0.229 nan 8.150 nan 0.000 0.442 164 V N 0.238 120.123 119.914 -0.048 0.000 2.427 164 V HA -0.225 3.900 4.120 0.008 0.000 0.248 164 V C 2.363 178.440 176.094 -0.029 0.000 1.051 164 V CA 1.750 64.028 62.300 -0.037 0.000 1.048 164 V CB -0.643 31.152 31.823 -0.047 0.000 0.666 164 V HN 0.553 nan 8.190 nan 0.000 0.456 165 I N 0.615 121.164 120.570 -0.034 0.000 2.315 165 I HA -0.224 3.951 4.170 0.008 0.000 0.248 165 I C 2.397 178.507 176.117 -0.012 0.000 1.117 165 I CA 1.792 63.080 61.300 -0.020 0.000 1.404 165 I CB -0.438 37.549 38.000 -0.022 0.000 1.071 165 I HN 0.391 nan 8.210 nan 0.000 0.419 166 N N 1.028 119.718 118.700 -0.017 0.000 2.244 166 N HA -0.202 4.543 4.740 0.008 0.000 0.183 166 N C 1.442 176.947 175.510 -0.008 0.000 1.016 166 N CA 1.346 54.389 53.050 -0.012 0.000 0.866 166 N CB -0.027 38.452 38.487 -0.014 0.000 0.980 166 N HN 0.211 nan 8.380 nan 0.000 0.430 167 D N -0.054 120.341 120.400 -0.009 0.000 2.178 167 D HA -0.088 4.557 4.640 0.008 0.000 0.201 167 D C 1.817 178.117 176.300 -0.000 0.000 0.980 167 D CA 0.722 54.719 54.000 -0.005 0.000 0.842 167 D CB -0.004 40.792 40.800 -0.007 0.000 0.948 167 D HN 0.449 nan 8.370 nan 0.000 0.472 168 I N 1.125 121.696 120.570 0.001 0.000 2.439 168 I HA -0.166 4.008 4.170 0.008 0.000 0.251 168 I C 2.440 178.564 176.117 0.011 0.000 1.139 168 I CA 0.552 61.857 61.300 0.009 0.000 1.438 168 I CB -0.074 37.934 38.000 0.013 0.000 1.085 168 I HN -0.105 nan 8.210 nan 0.000 0.427 169 A N 0.514 123.338 122.820 0.007 0.000 2.067 169 A HA -0.120 4.204 4.320 0.008 0.000 0.219 169 A C 1.679 179.264 177.584 0.002 0.000 1.158 169 A CA 1.372 53.413 52.037 0.006 0.000 0.661 169 A CB -0.383 18.618 19.000 0.001 0.000 0.801 169 A HN 0.396 nan 8.150 nan 0.000 0.452 170 N N -0.142 118.559 118.700 0.001 0.000 2.251 170 N HA 0.205 4.950 4.740 0.008 0.000 0.217 170 N C -0.294 175.216 175.510 0.000 0.000 1.124 170 N CA -0.031 53.018 53.050 -0.002 0.000 0.843 170 N CB 0.087 38.572 38.487 -0.003 0.000 1.024 170 N HN 0.414 nan 8.380 nan 0.000 0.501 171 L N 1.661 122.887 121.223 0.004 0.000 2.490 171 L HA 0.049 4.394 4.340 0.008 0.000 0.274 171 L C -0.900 175.971 176.870 0.002 0.000 1.201 171 L CA -1.035 53.809 54.840 0.007 0.000 0.869 171 L CB 0.625 42.692 42.059 0.014 0.000 1.123 171 L HN -0.109 nan 8.230 nan 0.000 0.484 172 P HA -0.125 nan 4.420 nan 0.000 0.219 172 P C -0.079 177.215 177.300 -0.010 0.000 1.146 172 P CA 0.822 63.919 63.100 -0.004 0.000 0.808 172 P CB 0.039 31.739 31.700 0.000 0.000 0.779 173 V N -7.264 112.650 119.914 -0.001 0.000 3.103 173 V HA 0.663 4.788 4.120 0.008 0.000 0.318 173 V C -2.877 173.217 176.094 0.001 0.000 1.114 173 V CA -3.372 58.926 62.300 -0.003 0.000 1.020 173 V CB 1.002 32.836 31.823 0.019 0.000 1.085 173 V HN -0.345 nan 8.190 nan 0.000 0.446 174 P HA 0.210 nan 4.420 nan 0.000 0.264 174 P C -0.334 177.021 177.300 0.091 0.000 1.183 174 P CA 0.652 63.757 63.100 0.008 0.000 0.763 174 P CB 0.149 31.825 31.700 -0.039 0.000 0.807 175 T N 1.165 115.774 114.554 0.091 0.000 2.861 175 T HA 0.774 5.128 4.350 0.008 0.000 0.287 175 T C -0.383 174.389 174.700 0.120 0.000 1.003 175 T CA -0.762 61.395 62.100 0.096 0.000 0.977 175 T CB 0.806 69.713 68.868 0.065 0.000 0.996 175 T HN 0.118 nan 8.240 nan 0.000 0.448 176 I N 1.766 122.408 120.570 0.120 0.000 2.498 176 I HA 0.616 4.790 4.170 0.008 0.000 0.290 176 I C -0.070 176.115 176.117 0.113 0.000 1.032 176 I CA -1.445 59.923 61.300 0.114 0.000 1.073 176 I CB 2.091 40.149 38.000 0.098 0.000 1.251 176 I HN 0.908 nan 8.210 nan 0.000 0.426 177 A N 4.968 127.846 122.820 0.096 0.000 2.253 177 A HA 0.781 5.106 4.320 0.008 0.000 0.316 177 A C 0.039 177.654 177.584 0.052 0.000 1.327 177 A CA -0.470 51.635 52.037 0.114 0.000 0.917 177 A CB 0.552 19.586 19.000 0.056 0.000 1.162 177 A HN 0.791 nan 8.150 nan 0.000 0.535 178 A N 3.869 126.779 122.820 0.150 0.000 2.294 178 A HA 0.597 4.922 4.320 0.008 0.000 0.316 178 A C -0.200 177.426 177.584 0.070 0.000 1.359 178 A CA -0.273 51.835 52.037 0.118 0.000 0.956 178 A CB -0.427 18.709 19.000 0.227 0.000 1.155 178 A HN 0.743 nan 8.150 nan 0.000 0.544 179 I N 2.762 123.239 120.570 -0.155 0.000 2.310 179 I HA 0.199 4.374 4.170 0.008 0.000 0.287 179 I C -0.397 175.683 176.117 -0.061 0.000 1.073 179 I CA -0.172 60.942 61.300 -0.310 0.000 1.216 179 I CB 1.017 38.676 38.000 -0.568 0.000 1.415 179 I HN 0.503 nan 8.210 nan 0.000 0.480 180 D N 5.688 126.133 120.400 0.074 0.000 2.755 180 D HA 0.370 5.014 4.640 0.008 0.000 0.257 180 D C 0.544 176.892 176.300 0.079 0.000 1.291 180 D CA 0.208 54.251 54.000 0.071 0.000 0.836 180 D CB 1.319 42.174 40.800 0.092 0.000 1.059 180 D HN 0.771 nan 8.370 nan 0.000 0.486 181 G N -0.047 108.801 108.800 0.080 0.000 2.428 181 G HA2 0.243 4.208 3.960 0.008 0.000 0.305 181 G HA3 0.243 4.208 3.960 0.008 0.000 0.305 181 G C -1.673 173.279 174.900 0.086 0.000 1.260 181 G CA -0.819 44.334 45.100 0.088 0.000 0.853 181 G HN 0.096 nan 8.290 nan 0.000 0.480 182 L N 1.359 122.639 121.223 0.094 0.000 2.361 182 L HA 0.693 5.038 4.340 0.008 0.000 0.278 182 L C 0.525 177.484 176.870 0.148 0.000 1.113 182 L CA 0.022 54.912 54.840 0.083 0.000 0.849 182 L CB 0.568 42.662 42.059 0.058 0.000 1.155 182 L HN 1.077 nan 8.230 nan 0.000 0.452 183 A N 7.420 130.305 122.820 0.109 0.000 2.360 183 A HA 0.683 5.007 4.320 0.008 0.000 0.309 183 A C -0.987 176.652 177.584 0.092 0.000 1.311 183 A CA -0.511 51.625 52.037 0.165 0.000 0.805 183 A CB 0.123 19.141 19.000 0.029 0.000 1.144 183 A HN 0.695 nan 8.150 nan 0.000 0.486 184 L N 1.984 123.264 121.223 0.095 0.000 2.341 184 L HA 0.720 5.065 4.340 0.008 0.000 0.267 184 L C 1.394 178.297 176.870 0.055 0.000 1.009 184 L CA -0.225 54.650 54.840 0.058 0.000 0.819 184 L CB 1.821 43.907 42.059 0.044 0.000 1.323 184 L HN 1.009 nan 8.230 nan 0.000 0.425 185 G N 1.576 110.399 108.800 0.039 0.000 2.698 185 G HA2 -0.384 3.580 3.960 0.008 0.000 0.337 185 G HA3 -0.384 3.580 3.960 0.008 0.000 0.337 185 G C 0.989 175.909 174.900 0.035 0.000 1.286 185 G CA 0.685 45.805 45.100 0.032 0.000 1.000 185 G HN 1.022 nan 8.290 nan 0.000 0.547 186 G N 0.432 109.248 108.800 0.026 0.000 2.499 186 G HA2 0.140 4.104 3.960 0.008 0.000 0.221 186 G HA3 0.140 4.104 3.960 0.008 0.000 0.221 186 G C 1.779 176.705 174.900 0.043 0.000 1.109 186 G CA 1.898 47.008 45.100 0.017 0.000 0.749 186 G HN 1.633 nan 8.290 nan 0.000 0.568 187 G N 0.662 109.504 108.800 0.071 0.000 2.404 187 G HA2 -0.087 3.877 3.960 0.008 0.000 0.215 187 G HA3 -0.087 3.877 3.960 0.008 0.000 0.215 187 G C 1.672 176.714 174.900 0.235 0.000 1.174 187 G CA 0.957 46.147 45.100 0.150 0.000 0.780 187 G HN 0.406 nan 8.290 nan 0.000 0.537 188 L N 0.593 121.897 121.223 0.134 0.000 2.109 188 L HA 0.165 4.510 4.340 0.008 0.000 0.207 188 L C 2.549 179.458 176.870 0.064 0.000 1.086 188 L CA 1.765 56.651 54.840 0.077 0.000 0.760 188 L CB -0.579 41.495 42.059 0.026 0.000 0.910 188 L HN 0.328 nan 8.230 nan 0.000 0.437 189 E N -0.658 119.574 120.200 0.053 0.000 2.118 189 E HA -0.267 4.088 4.350 0.008 0.000 0.195 189 E C 2.100 178.729 176.600 0.048 0.000 0.992 189 E CA 1.448 57.868 56.400 0.033 0.000 0.804 189 E CB -0.333 29.377 29.700 0.016 0.000 0.741 189 E HN 0.439 nan 8.360 nan 0.000 0.458 190 L N 0.783 122.055 121.223 0.081 0.000 2.046 190 L HA -0.141 4.204 4.340 0.008 0.000 0.208 190 L C 2.145 179.095 176.870 0.133 0.000 1.077 190 L CA 2.118 57.015 54.840 0.095 0.000 0.747 190 L CB -0.505 41.619 42.059 0.108 0.000 0.896 190 L HN 0.033 nan 8.230 nan 0.000 0.432 191 A N -0.815 122.110 122.820 0.175 0.000 1.968 191 A HA -0.065 4.259 4.320 0.008 0.000 0.217 191 A C 2.227 179.837 177.584 0.043 0.000 1.169 191 A CA 1.491 53.596 52.037 0.114 0.000 0.638 191 A CB -0.794 18.196 19.000 -0.017 0.000 0.812 191 A HN 0.507 nan 8.150 nan 0.000 0.446 192 L N -0.902 120.339 121.223 0.030 0.000 2.275 192 L HA -0.121 4.224 4.340 0.008 0.000 0.215 192 L C 2.769 179.648 176.870 0.015 0.000 1.119 192 L CA 0.749 55.594 54.840 0.010 0.000 0.790 192 L CB -0.271 41.789 42.059 0.001 0.000 0.919 192 L HN 0.433 nan 8.230 nan 0.000 0.443 193 A N -1.417 121.420 122.820 0.028 0.000 2.167 193 A HA -0.013 4.311 4.320 0.008 0.000 0.214 193 A C 1.053 178.654 177.584 0.030 0.000 1.151 193 A CA 0.064 52.115 52.037 0.023 0.000 0.735 193 A CB -0.589 18.425 19.000 0.024 0.000 0.802 193 A HN 0.415 nan 8.150 nan 0.000 0.467 194 C N 0.357 119.682 119.300 0.042 0.000 2.459 194 C HA 0.290 4.755 4.460 0.008 0.000 0.374 194 C C 1.295 176.307 174.990 0.037 0.000 1.241 194 C CA -0.681 58.367 59.018 0.049 0.000 2.352 194 C CB 0.734 28.517 27.740 0.072 0.000 2.490 194 C HN 0.590 nan 8.230 nan 0.000 0.583 195 D N 0.779 121.205 120.400 0.042 0.000 2.097 195 D HA -0.013 4.631 4.640 0.008 0.000 0.195 195 D C 0.344 176.671 176.300 0.044 0.000 0.989 195 D CA 1.620 55.639 54.000 0.033 0.000 0.827 195 D CB 0.142 40.959 40.800 0.028 0.000 0.966 195 D HN 0.521 nan 8.370 nan 0.000 0.456 196 I N -0.070 120.544 120.570 0.074 0.000 2.608 196 I HA 0.332 4.507 4.170 0.008 0.000 0.295 196 I C -0.221 175.931 176.117 0.058 0.000 1.049 196 I CA -0.741 60.606 61.300 0.077 0.000 1.063 196 I CB 2.487 40.577 38.000 0.150 0.000 1.248 196 I HN -0.406 nan 8.210 nan 0.000 0.424 197 R N 4.382 124.896 120.500 0.024 0.000 2.494 197 R HA 0.729 5.074 4.340 0.008 0.000 0.305 197 R C -1.197 175.105 176.300 0.002 0.000 0.959 197 R CA -0.754 55.341 56.100 -0.009 0.000 0.864 197 R CB 2.487 32.756 30.300 -0.052 0.000 1.159 197 R HN 0.508 nan 8.270 nan 0.000 0.446 198 V N -0.665 119.251 119.914 0.003 0.000 2.735 198 V HA 1.016 5.140 4.120 0.008 0.000 0.310 198 V C -0.694 175.384 176.094 -0.027 0.000 1.061 198 V CA -0.774 61.545 62.300 0.032 0.000 0.913 198 V CB 1.799 33.662 31.823 0.067 0.000 1.005 198 V HN 0.887 nan 8.190 nan 0.000 0.428 199 A N 2.877 125.686 122.820 -0.019 0.000 2.587 199 A HA 1.015 5.340 4.320 0.008 0.000 0.293 199 A C -0.126 177.449 177.584 -0.015 0.000 1.087 199 A CA -0.431 51.581 52.037 -0.043 0.000 0.692 199 A CB 1.519 20.469 19.000 -0.083 0.000 1.291 199 A HN 2.378 nan 8.150 nan 0.000 0.407 200 A N 0.427 123.239 122.820 -0.013 0.000 2.371 200 A HA 0.527 4.852 4.320 0.008 0.000 0.257 200 A C 1.444 179.024 177.584 -0.006 0.000 1.089 200 A CA 0.361 52.398 52.037 -0.001 0.000 0.794 200 A CB -0.054 18.951 19.000 0.007 0.000 1.029 200 A HN 2.060 nan 8.150 nan 0.000 0.488 201 S N 0.774 116.473 115.700 -0.002 0.000 2.440 201 S HA -0.178 4.297 4.470 0.008 0.000 0.238 201 S C 1.475 176.072 174.600 -0.004 0.000 1.010 201 S CA 1.665 59.862 58.200 -0.003 0.000 0.972 201 S CB -0.582 62.618 63.200 -0.000 0.000 0.774 201 S HN 1.403 nan 8.310 nan 0.000 0.501 202 S N 0.963 116.662 115.700 -0.001 0.000 2.556 202 S HA 0.613 5.087 4.470 0.008 0.000 0.216 202 S C 0.723 175.323 174.600 0.000 0.000 0.970 202 S CA -0.103 58.098 58.200 0.001 0.000 0.912 202 S CB -0.334 62.870 63.200 0.006 0.000 0.790 202 S HN 0.746 nan 8.310 nan 0.000 0.504 203 A N 2.294 125.110 122.820 -0.006 0.000 2.445 203 A HA 0.486 4.811 4.320 0.008 0.000 0.242 203 A C 0.260 177.835 177.584 -0.015 0.000 1.075 203 A CA -0.081 51.949 52.037 -0.012 0.000 0.777 203 A CB 0.276 19.256 19.000 -0.034 0.000 1.013 203 A HN 0.277 nan 8.150 nan 0.000 0.493 204 K N 1.710 122.105 120.400 -0.007 0.000 2.270 204 K HA 0.667 4.992 4.320 0.008 0.000 0.255 204 K C -0.492 176.102 176.600 -0.009 0.000 0.936 204 K CA -0.139 56.145 56.287 -0.005 0.000 0.809 204 K CB 1.727 34.232 32.500 0.008 0.000 1.131 204 K HN 0.930 nan 8.250 nan 0.000 0.427 205 M N -1.188 118.403 119.600 -0.015 0.000 2.534 205 M HA 0.757 5.242 4.480 0.008 0.000 0.280 205 M C -0.651 175.643 176.300 -0.010 0.000 1.217 205 M CA -0.755 54.535 55.300 -0.016 0.000 0.893 205 M CB 2.523 35.092 32.600 -0.051 0.000 1.730 205 M HN 0.601 nan 8.290 nan 0.000 0.483 206 G N 1.391 110.191 108.800 -0.001 0.000 2.316 206 G HA2 0.464 4.429 3.960 0.008 0.000 0.296 206 G HA3 0.464 4.429 3.960 0.008 0.000 0.296 206 G C -2.502 172.403 174.900 0.008 0.000 1.399 206 G CA -1.152 43.947 45.100 -0.001 0.000 0.833 206 G HN 0.829 nan 8.290 nan 0.000 0.565 207 L N 1.478 122.704 121.223 0.005 0.000 2.318 207 L HA 0.433 4.778 4.340 0.008 0.000 0.277 207 L C 1.162 178.043 176.870 0.018 0.000 1.008 207 L CA -0.941 53.905 54.840 0.011 0.000 0.846 207 L CB 1.726 43.786 42.059 0.001 0.000 1.220 207 L HN 0.641 nan 8.230 nan 0.000 0.423 208 V N -1.434 118.494 119.914 0.024 0.000 3.578 208 V HA 0.149 4.274 4.120 0.008 0.000 0.290 208 V C 1.504 177.618 176.094 0.034 0.000 1.376 208 V CA 0.070 62.387 62.300 0.029 0.000 1.083 208 V CB 0.130 31.969 31.823 0.027 0.000 0.911 208 V HN 0.660 nan 8.190 nan 0.000 0.433 209 E N 2.610 122.830 120.200 0.033 0.000 2.136 209 E HA -0.251 4.103 4.350 0.008 0.000 0.202 209 E C 2.347 178.971 176.600 0.041 0.000 1.019 209 E CA 2.780 59.201 56.400 0.036 0.000 0.819 209 E CB -0.744 28.977 29.700 0.034 0.000 0.739 209 E HN 0.919 nan 8.360 nan 0.000 0.458 210 T N -1.353 113.232 114.554 0.051 0.000 2.881 210 T HA -0.125 4.230 4.350 0.008 0.000 0.270 210 T C 1.632 176.358 174.700 0.043 0.000 1.068 210 T CA 1.101 63.235 62.100 0.057 0.000 1.131 210 T CB -0.103 68.818 68.868 0.088 0.000 0.871 210 T HN 0.046 nan 8.240 nan 0.000 0.479 211 K N 0.418 120.842 120.400 0.039 0.000 2.442 211 K HA 0.209 4.534 4.320 0.008 0.000 0.198 211 K C 1.366 177.982 176.600 0.026 0.000 1.042 211 K CA 0.556 56.861 56.287 0.030 0.000 0.958 211 K CB -0.128 32.389 32.500 0.028 0.000 0.766 211 K HN 0.406 nan 8.250 nan 0.000 0.474 212 L N -0.234 121.006 121.223 0.028 0.000 2.769 212 L HA 0.223 4.567 4.340 0.008 0.000 0.240 212 L C 0.387 177.273 176.870 0.025 0.000 1.163 212 L CA -0.139 54.717 54.840 0.026 0.000 0.962 212 L CB 0.410 42.486 42.059 0.028 0.000 1.258 212 L HN 0.088 nan 8.230 nan 0.000 0.513 213 A N 0.553 123.389 122.820 0.026 0.000 2.887 213 A HA -0.231 4.093 4.320 0.008 0.000 0.257 213 A C 0.466 178.067 177.584 0.028 0.000 1.372 213 A CA 1.598 53.649 52.037 0.024 0.000 0.879 213 A CB -2.417 16.594 19.000 0.018 0.000 1.082 213 A HN 0.563 nan 8.150 nan 0.000 0.703 214 I N -3.459 117.130 120.570 0.033 0.000 3.595 214 I HA 0.949 5.124 4.170 0.008 0.000 0.289 214 I C 0.174 176.316 176.117 0.040 0.000 1.145 214 I CA -1.216 60.105 61.300 0.035 0.000 1.071 214 I CB 1.767 39.788 38.000 0.035 0.000 1.364 214 I HN 0.573 nan 8.210 nan 0.000 0.486 215 I N -2.421 118.172 120.570 0.038 0.000 3.042 215 I HA 0.704 4.879 4.170 0.008 0.000 0.310 215 I C -2.861 173.273 176.117 0.028 0.000 1.117 215 I CA -2.562 58.762 61.300 0.039 0.000 1.003 215 I CB 1.838 39.863 38.000 0.042 0.000 1.228 215 I HN 0.247 nan 8.210 nan 0.000 0.443 216 P HA 0.173 nan 4.420 nan 0.000 0.264 216 P C 0.281 177.586 177.300 0.007 0.000 1.193 216 P CA 0.174 63.282 63.100 0.012 0.000 0.763 216 P CB 0.708 32.410 31.700 0.004 0.000 0.810 217 G N 2.068 110.869 108.800 0.002 0.000 3.596 217 G HA2 0.267 4.232 3.960 0.008 0.000 0.274 217 G HA3 0.267 4.232 3.960 0.008 0.000 0.274 217 G C 0.796 175.682 174.900 -0.023 0.000 1.007 217 G CA -0.094 45.002 45.100 -0.007 0.000 0.825 217 G HN 0.614 nan 8.290 nan 0.000 0.508 218 G N -0.404 108.383 108.800 -0.022 0.000 3.936 218 G HA2 0.449 4.414 3.960 0.008 0.000 0.296 218 G HA3 0.449 4.414 3.960 0.008 0.000 0.296 218 G C 1.048 175.936 174.900 -0.021 0.000 1.121 218 G CA 0.065 45.145 45.100 -0.032 0.000 0.899 218 G HN 1.196 nan 8.290 nan 0.000 0.542 219 G N -0.932 107.857 108.800 -0.017 0.000 2.176 219 G HA2 -0.182 3.783 3.960 0.008 0.000 0.232 219 G HA3 -0.182 3.783 3.960 0.008 0.000 0.232 219 G C 1.386 176.278 174.900 -0.012 0.000 0.986 219 G CA 0.453 45.545 45.100 -0.014 0.000 0.643 219 G HN 1.031 nan 8.290 nan 0.000 0.522 220 G N 0.615 109.409 108.800 -0.011 0.000 2.442 220 G HA2 0.004 3.969 3.960 0.008 0.000 0.219 220 G HA3 0.004 3.969 3.960 0.008 0.000 0.219 220 G C 1.900 176.787 174.900 -0.022 0.000 1.141 220 G CA 2.467 47.559 45.100 -0.014 0.000 0.763 220 G HN 1.533 nan 8.290 nan 0.000 0.554 221 T N -2.244 112.298 114.554 -0.019 0.000 3.051 221 T HA 0.024 4.379 4.350 0.008 0.000 0.269 221 T C 2.054 176.738 174.700 -0.028 0.000 1.127 221 T CA 1.324 63.409 62.100 -0.026 0.000 1.107 221 T CB 0.053 68.914 68.868 -0.012 0.000 0.898 221 T HN 0.236 nan 8.240 nan 0.000 0.517 222 Q N 0.794 120.580 119.800 -0.022 0.000 2.387 222 Q HA 0.296 4.641 4.340 0.008 0.000 0.208 222 Q C 2.538 178.524 176.000 -0.023 0.000 0.935 222 Q CA 0.543 56.333 55.803 -0.021 0.000 0.891 222 Q CB -0.087 28.642 28.738 -0.015 0.000 1.007 222 Q HN 0.519 nan 8.270 nan 0.000 0.548 223 R N 0.409 120.897 120.500 -0.021 0.000 2.115 223 R HA -0.003 4.342 4.340 0.008 0.000 0.226 223 R C 2.236 178.520 176.300 -0.027 0.000 1.100 223 R CA 0.474 56.562 56.100 -0.020 0.000 0.980 223 R CB -0.180 30.112 30.300 -0.014 0.000 0.875 223 R HN 0.064 nan 8.270 nan 0.000 0.445 224 L N 1.797 123.001 121.223 -0.032 0.000 1.994 224 L HA -0.037 4.308 4.340 0.008 0.000 0.208 224 L C -1.063 175.779 176.870 -0.048 0.000 1.071 224 L CA 1.898 56.714 54.840 -0.041 0.000 0.745 224 L CB -0.909 41.120 42.059 -0.049 0.000 0.892 224 L HN -0.015 nan 8.230 nan 0.000 0.431 225 P HA -0.127 nan 4.420 nan 0.000 0.218 225 P C 1.372 178.648 177.300 -0.041 0.000 1.149 225 P CA 1.506 64.573 63.100 -0.054 0.000 0.817 225 P CB -0.074 31.592 31.700 -0.056 0.000 0.785 226 R N -0.768 119.712 120.500 -0.034 0.000 2.148 226 R HA 0.066 4.411 4.340 0.008 0.000 0.223 226 R C 2.108 178.391 176.300 -0.028 0.000 1.088 226 R CA 1.254 57.338 56.100 -0.028 0.000 0.985 226 R CB -0.573 29.714 30.300 -0.023 0.000 0.880 226 R HN 0.175 nan 8.270 nan 0.000 0.451 227 A N 1.119 123.921 122.820 -0.031 0.000 1.911 227 A HA 0.025 4.349 4.320 0.008 0.000 0.212 227 A C 1.903 179.466 177.584 -0.035 0.000 1.189 227 A CA 0.679 52.697 52.037 -0.031 0.000 0.639 227 A CB -0.014 18.967 19.000 -0.031 0.000 0.839 227 A HN 0.371 nan 8.150 nan 0.000 0.449 228 I N -4.627 115.919 120.570 -0.039 0.000 4.082 228 I HA 0.562 4.737 4.170 0.008 0.000 0.337 228 I C 0.700 176.793 176.117 -0.041 0.000 1.352 228 I CA 0.138 61.414 61.300 -0.040 0.000 1.097 228 I CB 0.153 38.127 38.000 -0.044 0.000 1.048 228 I HN 0.420 nan 8.210 nan 0.000 0.393 229 G N 1.512 110.287 108.800 -0.041 0.000 2.692 229 G HA2 -0.201 3.764 3.960 0.008 0.000 0.686 229 G HA3 -0.201 3.764 3.960 0.008 0.000 0.686 229 G C -0.081 174.787 174.900 -0.052 0.000 1.243 229 G CA -0.078 44.998 45.100 -0.040 0.000 0.782 229 G HN 0.135 nan 8.290 nan 0.000 0.625 230 M N 0.532 120.102 119.600 -0.050 0.000 2.080 230 M HA -0.119 4.366 4.480 0.008 0.000 0.260 230 M C 2.924 179.174 176.300 -0.085 0.000 1.068 230 M CA 2.542 57.803 55.300 -0.065 0.000 1.109 230 M CB -0.516 32.058 32.600 -0.044 0.000 1.342 230 M HN 0.714 nan 8.290 nan 0.000 0.405 231 S N 0.580 116.245 115.700 -0.058 0.000 2.353 231 S HA -0.121 4.354 4.470 0.008 0.000 0.222 231 S C 1.766 176.321 174.600 -0.075 0.000 1.035 231 S CA 1.252 59.419 58.200 -0.055 0.000 1.025 231 S CB -0.304 62.881 63.200 -0.026 0.000 0.902 231 S HN 0.379 nan 8.310 nan 0.000 0.440 232 L N 0.899 122.084 121.223 -0.064 0.000 2.046 232 L HA -0.074 4.271 4.340 0.008 0.000 0.208 232 L C 2.868 179.681 176.870 -0.097 0.000 1.077 232 L CA 1.175 55.977 54.840 -0.064 0.000 0.747 232 L CB -0.694 41.336 42.059 -0.048 0.000 0.896 232 L HN 0.391 nan 8.230 nan 0.000 0.432 233 A N 0.195 122.948 122.820 -0.112 0.000 1.902 233 A HA -0.225 4.100 4.320 0.008 0.000 0.217 233 A C 2.332 179.771 177.584 -0.242 0.000 1.181 233 A CA 1.719 53.673 52.037 -0.139 0.000 0.623 233 A CB -0.322 18.607 19.000 -0.119 0.000 0.818 233 A HN 0.306 nan 8.150 nan 0.000 0.443 234 K N -0.667 119.530 120.400 -0.338 0.000 2.025 234 K HA -0.162 4.163 4.320 0.008 0.000 0.207 234 K C 2.162 178.354 176.600 -0.681 0.000 1.049 234 K CA 1.465 57.310 56.287 -0.736 0.000 0.933 234 K CB -0.166 31.905 32.500 -0.715 0.000 0.714 234 K HN 0.673 nan 8.250 nan 0.000 0.438 235 E N 1.080 121.115 120.200 -0.275 0.000 2.085 235 E HA -0.211 4.144 4.350 0.008 0.000 0.194 235 E C 1.964 178.536 176.600 -0.047 0.000 0.994 235 E CA 1.038 57.395 56.400 -0.071 0.000 0.801 235 E CB 0.031 29.720 29.700 -0.020 0.000 0.743 235 E HN 0.224 nan 8.360 nan 0.000 0.453 236 L N 0.404 121.575 121.223 -0.087 0.000 2.056 236 L HA -0.164 4.181 4.340 0.008 0.000 0.207 236 L C 2.552 179.400 176.870 -0.036 0.000 1.078 236 L CA 0.884 55.696 54.840 -0.048 0.000 0.749 236 L CB -0.328 41.699 42.059 -0.055 0.000 0.901 236 L HN 0.263 nan 8.230 nan 0.000 0.433 237 I N -0.978 119.532 120.570 -0.100 0.000 2.286 237 I HA -0.272 3.903 4.170 0.008 0.000 0.245 237 I C 2.414 178.595 176.117 0.107 0.000 1.104 237 I CA 1.370 62.643 61.300 -0.045 0.000 1.397 237 I CB -0.245 37.683 38.000 -0.119 0.000 1.072 237 I HN 0.126 nan 8.210 nan 0.000 0.417 238 F N 0.852 120.803 119.950 0.001 0.000 2.171 238 F HA -0.229 4.302 4.527 0.006 0.000 0.300 238 F C 2.750 178.551 175.800 0.002 0.000 1.090 238 F CA 1.126 59.127 58.000 0.002 0.000 1.293 238 F CB -0.223 38.777 39.000 0.001 0.000 1.013 238 F HN 0.190 nan 8.300 nan 0.000 0.486 239 S N -0.019 115.799 115.700 0.196 0.000 2.548 239 S HA 0.368 4.843 4.470 0.008 0.000 0.215 239 S C 1.229 175.871 174.600 0.071 0.000 0.976 239 S CA 0.193 58.458 58.200 0.108 0.000 0.908 239 S CB 0.283 63.532 63.200 0.081 0.000 0.781 239 S HN 0.378 nan 8.310 nan 0.000 0.519 240 A N 1.151 124.012 122.820 0.069 0.000 2.783 240 A HA -0.254 4.071 4.320 0.008 0.000 0.292 240 A C 0.520 178.123 177.584 0.031 0.000 1.495 240 A CA 1.093 53.158 52.037 0.045 0.000 0.787 240 A CB -2.403 16.625 19.000 0.047 0.000 1.017 240 A HN 0.774 nan 8.150 nan 0.000 0.516 241 R N -0.245 120.271 120.500 0.025 0.000 2.490 241 R HA 0.475 4.820 4.340 0.008 0.000 0.280 241 R C -0.239 176.066 176.300 0.009 0.000 1.077 241 R CA 0.030 56.140 56.100 0.017 0.000 1.065 241 R CB 0.603 30.912 30.300 0.014 0.000 1.003 241 R HN 0.315 nan 8.270 nan 0.000 0.470 242 V N 6.124 126.043 119.914 0.008 0.000 2.483 242 V HA 0.410 4.535 4.120 0.008 0.000 0.295 242 V C 0.027 176.121 176.094 -0.001 0.000 1.035 242 V CA -0.685 61.618 62.300 0.004 0.000 0.896 242 V CB 1.588 33.416 31.823 0.008 0.000 0.986 242 V HN 0.645 nan 8.190 nan 0.000 0.447 243 L N 3.392 124.611 121.223 -0.007 0.000 2.323 243 L HA 0.685 5.030 4.340 0.008 0.000 0.265 243 L C -0.637 176.225 176.870 -0.014 0.000 1.012 243 L CA -0.943 53.891 54.840 -0.011 0.000 0.820 243 L CB 2.132 44.181 42.059 -0.017 0.000 1.334 243 L HN 0.711 nan 8.230 nan 0.000 0.427 244 D N 0.111 120.504 120.400 -0.013 0.000 2.437 244 D HA 0.218 4.863 4.640 0.008 0.000 0.259 244 D C 1.051 177.338 176.300 -0.020 0.000 1.118 244 D CA -0.367 53.625 54.000 -0.014 0.000 1.017 244 D CB 1.189 41.984 40.800 -0.008 0.000 1.120 244 D HN 0.554 nan 8.370 nan 0.000 0.541 245 G N -0.122 108.665 108.800 -0.021 0.000 2.469 245 G HA2 -0.369 3.596 3.960 0.008 0.000 0.219 245 G HA3 -0.369 3.596 3.960 0.008 0.000 0.219 245 G C 1.392 176.280 174.900 -0.020 0.000 1.150 245 G CA 1.259 46.344 45.100 -0.025 0.000 0.763 245 G HN 0.581 nan 8.290 nan 0.000 0.561 246 K N 0.304 120.697 120.400 -0.013 0.000 2.063 246 K HA -0.097 4.228 4.320 0.008 0.000 0.208 246 K C 2.498 179.089 176.600 -0.014 0.000 1.048 246 K CA 1.641 57.922 56.287 -0.011 0.000 0.928 246 K CB -0.108 32.389 32.500 -0.007 0.000 0.713 246 K HN 0.460 nan 8.250 nan 0.000 0.442 247 E N -0.381 119.810 120.200 -0.015 0.000 2.072 247 E HA -0.132 4.223 4.350 0.008 0.000 0.190 247 E C 2.012 178.599 176.600 -0.023 0.000 0.982 247 E CA 0.808 57.199 56.400 -0.016 0.000 0.803 247 E CB -0.105 29.586 29.700 -0.014 0.000 0.755 247 E HN 0.383 nan 8.360 nan 0.000 0.453 248 A N 1.877 124.680 122.820 -0.027 0.000 1.917 248 A HA -0.281 4.044 4.320 0.008 0.000 0.219 248 A C 2.108 179.669 177.584 -0.038 0.000 1.182 248 A CA 2.014 54.029 52.037 -0.036 0.000 0.633 248 A CB -0.392 18.581 19.000 -0.044 0.000 0.819 248 A HN 0.021 nan 8.150 nan 0.000 0.448 249 K N 0.118 120.497 120.400 -0.035 0.000 2.097 249 K HA 0.053 4.378 4.320 0.008 0.000 0.206 249 K C 1.883 178.462 176.600 -0.035 0.000 1.049 249 K CA 1.567 57.832 56.287 -0.038 0.000 0.933 249 K CB -0.532 31.951 32.500 -0.028 0.000 0.717 249 K HN 0.333 nan 8.250 nan 0.000 0.442 250 A N 0.131 122.934 122.820 -0.027 0.000 2.014 250 A HA -0.044 4.281 4.320 0.008 0.000 0.218 250 A C 1.962 179.531 177.584 -0.026 0.000 1.163 250 A CA 1.525 53.548 52.037 -0.023 0.000 0.652 250 A CB -0.534 18.455 19.000 -0.017 0.000 0.808 250 A HN 0.264 nan 8.150 nan 0.000 0.449 251 V N -4.138 115.759 119.914 -0.029 0.000 3.647 251 V HA 0.520 4.645 4.120 0.008 0.000 0.279 251 V C 1.288 177.360 176.094 -0.036 0.000 1.314 251 V CA 0.720 63.002 62.300 -0.031 0.000 1.125 251 V CB -0.734 31.071 31.823 -0.031 0.000 0.907 251 V HN 1.423 nan 8.190 nan 0.000 0.434 252 G N 0.845 109.620 108.800 -0.042 0.000 2.136 252 G HA2 -0.274 3.691 3.960 0.008 0.000 0.242 252 G HA3 -0.274 3.691 3.960 0.008 0.000 0.242 252 G C 0.404 175.274 174.900 -0.051 0.000 0.989 252 G CA 0.489 45.560 45.100 -0.049 0.000 0.682 252 G HN 0.706 nan 8.290 nan 0.000 0.522 253 L N 0.686 121.879 121.223 -0.049 0.000 2.217 253 L HA 0.456 4.801 4.340 0.008 0.000 0.211 253 L C 1.392 178.227 176.870 -0.057 0.000 1.107 253 L CA 1.847 56.657 54.840 -0.050 0.000 0.783 253 L CB -0.093 41.937 42.059 -0.049 0.000 0.919 253 L HN 0.698 nan 8.230 nan 0.000 0.442 254 I N -5.993 114.539 120.570 -0.063 0.000 2.934 254 I HA 0.411 4.586 4.170 0.008 0.000 0.306 254 I C 0.444 176.502 176.117 -0.099 0.000 1.110 254 I CA -0.559 60.699 61.300 -0.070 0.000 1.019 254 I CB 1.820 39.782 38.000 -0.063 0.000 1.227 254 I HN -0.317 nan 8.210 nan 0.000 0.434 255 S N 0.176 115.791 115.700 -0.141 0.000 2.483 255 S HA 0.246 4.721 4.470 0.008 0.000 0.221 255 S C 0.096 174.393 174.600 -0.504 0.000 1.030 255 S CA 0.296 58.309 58.200 -0.311 0.000 0.925 255 S CB -0.136 62.846 63.200 -0.364 0.000 0.795 255 S HN 0.588 nan 8.310 nan 0.000 0.511 256 H N -0.127 118.930 119.070 -0.022 0.000 2.667 256 H HA 0.595 5.156 4.556 0.008 0.000 0.353 256 H C -1.272 174.038 175.328 -0.030 0.000 1.072 256 H CA -0.402 55.632 56.048 -0.025 0.000 1.214 256 H CB 1.689 31.434 29.762 -0.028 0.000 1.600 256 H HN 0.013 nan 8.280 nan 0.000 0.527 257 V N 5.459 125.430 119.914 0.095 0.000 2.588 257 V HA 0.536 4.661 4.120 0.008 0.000 0.304 257 V C -1.655 174.460 176.094 0.035 0.000 1.042 257 V CA -0.727 61.597 62.300 0.040 0.000 0.877 257 V CB 1.666 33.496 31.823 0.013 0.000 0.996 257 V HN 0.505 nan 8.190 nan 0.000 0.425 258 L N 4.256 125.490 121.223 0.018 0.000 2.445 258 L HA 0.732 5.077 4.340 0.008 0.000 0.262 258 L C -0.326 176.547 176.870 0.005 0.000 0.974 258 L CA -1.011 53.834 54.840 0.008 0.000 0.822 258 L CB 1.305 43.362 42.059 -0.002 0.000 1.339 258 L HN 0.415 nan 8.230 nan 0.000 0.409 259 E N 1.291 121.493 120.200 0.004 0.000 2.414 259 E HA 0.062 4.417 4.350 0.008 0.000 0.263 259 E C -0.238 176.365 176.600 0.006 0.000 1.000 259 E CA 0.008 56.410 56.400 0.004 0.000 0.914 259 E CB 0.892 30.594 29.700 0.003 0.000 0.948 259 E HN 0.675 nan 8.360 nan 0.000 0.444 260 Q N 2.382 122.187 119.800 0.009 0.000 2.524 260 Q HA -0.003 4.341 4.340 0.008 0.000 0.246 260 Q C -0.447 175.560 176.000 0.012 0.000 1.063 260 Q CA 0.132 55.943 55.803 0.013 0.000 0.945 260 Q CB 0.523 29.270 28.738 0.015 0.000 1.292 260 Q HN 0.553 nan 8.270 nan 0.000 0.518 261 N N -0.937 117.773 118.700 0.017 0.000 2.653 261 N HA 0.146 4.891 4.740 0.008 0.000 0.294 261 N C -0.235 175.284 175.510 0.016 0.000 1.305 261 N CA -0.239 52.820 53.050 0.015 0.000 0.827 261 N CB 0.232 38.729 38.487 0.016 0.000 1.415 261 N HN 0.663 nan 8.380 nan 0.000 0.546 262 Q N -1.456 118.353 119.800 0.014 0.000 2.364 262 Q HA -0.049 4.296 4.340 0.008 0.000 0.209 262 Q C 0.378 176.388 176.000 0.016 0.000 0.977 262 Q CA 1.270 57.082 55.803 0.014 0.000 0.885 262 Q CB -0.120 28.625 28.738 0.011 0.000 0.941 262 Q HN 0.571 nan 8.270 nan 0.000 0.464 263 E N 0.260 120.473 120.200 0.021 0.000 2.447 263 E HA 0.056 4.410 4.350 0.008 0.000 0.195 263 E C 0.871 177.487 176.600 0.028 0.000 1.028 263 E CA 0.654 57.069 56.400 0.024 0.000 0.876 263 E CB 0.495 30.214 29.700 0.032 0.000 0.885 263 E HN 0.618 nan 8.360 nan 0.000 0.500 264 G N 3.287 112.105 108.800 0.030 0.000 2.179 264 G HA2 -0.261 3.703 3.960 0.008 0.000 0.257 264 G HA3 -0.261 3.703 3.960 0.008 0.000 0.257 264 G C 0.122 175.052 174.900 0.050 0.000 1.010 264 G CA 0.790 45.910 45.100 0.034 0.000 0.736 264 G HN 0.368 nan 8.290 nan 0.000 0.513 265 D N -1.606 118.835 120.400 0.067 0.000 2.720 265 D HA 0.554 5.199 4.640 0.008 0.000 0.285 265 D C 1.495 177.872 176.300 0.129 0.000 1.359 265 D CA 0.690 54.760 54.000 0.117 0.000 0.818 265 D CB -0.116 40.766 40.800 0.137 0.000 1.108 265 D HN 0.513 nan 8.370 nan 0.000 0.474 266 A N 0.738 123.602 122.820 0.073 0.000 1.933 266 A HA 0.117 4.442 4.320 0.008 0.000 0.218 266 A C 2.317 179.922 177.584 0.035 0.000 1.175 266 A CA 1.773 53.835 52.037 0.042 0.000 0.628 266 A CB -0.525 18.489 19.000 0.022 0.000 0.814 266 A HN 0.402 nan 8.150 nan 0.000 0.444 267 A N -1.280 121.575 122.820 0.058 0.000 1.873 267 A HA -0.104 4.221 4.320 0.008 0.000 0.215 267 A C 2.137 179.759 177.584 0.065 0.000 1.186 267 A CA 1.628 53.694 52.037 0.047 0.000 0.616 267 A CB -0.935 18.096 19.000 0.051 0.000 0.823 267 A HN 0.745 nan 8.150 nan 0.000 0.442 268 Y N 0.844 121.150 120.300 0.010 0.000 2.193 268 Y HA -0.243 4.311 4.550 0.008 0.000 0.285 268 Y C 2.377 178.270 175.900 -0.012 0.000 1.166 268 Y CA 2.059 60.166 58.100 0.011 0.000 1.181 268 Y CB -0.121 38.352 38.460 0.021 0.000 0.976 268 Y HN 0.179 nan 8.280 nan 0.000 0.520 269 R N 0.356 120.775 120.500 -0.134 0.000 2.073 269 R HA -0.104 4.240 4.340 0.008 0.000 0.229 269 R C 2.169 178.340 176.300 -0.214 0.000 1.120 269 R CA 1.507 57.480 56.100 -0.212 0.000 0.967 269 R CB -0.693 29.566 30.300 -0.068 0.000 0.862 269 R HN 0.235 nan 8.270 nan 0.000 0.436 270 K N 1.245 121.553 120.400 -0.152 0.000 2.097 270 K HA 0.028 4.353 4.320 0.008 0.000 0.205 270 K C 1.853 178.327 176.600 -0.211 0.000 1.050 270 K CA 1.495 57.679 56.287 -0.172 0.000 0.938 270 K CB -0.376 32.043 32.500 -0.135 0.000 0.718 270 K HN 0.086 nan 8.250 nan 0.000 0.442 271 A N 0.881 123.589 122.820 -0.186 0.000 1.883 271 A HA -0.121 4.204 4.320 0.008 0.000 0.217 271 A C 2.253 179.684 177.584 -0.255 0.000 1.186 271 A CA 1.695 53.626 52.037 -0.177 0.000 0.624 271 A CB -0.790 18.150 19.000 -0.100 0.000 0.822 271 A HN 0.330 nan 8.150 nan 0.000 0.444 272 L N -0.767 120.247 121.223 -0.349 0.000 2.042 272 L HA -0.236 4.109 4.340 0.008 0.000 0.210 272 L C 2.437 179.152 176.870 -0.258 0.000 1.076 272 L CA 1.937 56.579 54.840 -0.330 0.000 0.749 272 L CB -0.565 41.238 42.059 -0.426 0.000 0.893 272 L HN 0.483 nan 8.230 nan 0.000 0.432 273 D N -0.196 120.055 120.400 -0.249 0.000 2.117 273 D HA -0.219 4.426 4.640 0.008 0.000 0.197 273 D C 2.047 178.184 176.300 -0.273 0.000 0.987 273 D CA 0.893 54.762 54.000 -0.219 0.000 0.829 273 D CB 0.097 40.780 40.800 -0.194 0.000 0.961 273 D HN 0.060 nan 8.370 nan 0.000 0.460 274 L N 0.290 121.310 121.223 -0.339 0.000 2.056 274 L HA 0.072 4.417 4.340 0.008 0.000 0.207 274 L C 2.152 178.548 176.870 -0.790 0.000 1.078 274 L CA 1.872 56.417 54.840 -0.491 0.000 0.749 274 L CB -1.012 40.795 42.059 -0.419 0.000 0.901 274 L HN 0.092 nan 8.230 nan 0.000 0.433 275 A N -0.542 121.946 122.820 -0.554 0.000 1.877 275 A HA -0.231 4.094 4.320 0.008 0.000 0.216 275 A C 2.417 179.828 177.584 -0.288 0.000 1.186 275 A CA 1.746 53.517 52.037 -0.444 0.000 0.620 275 A CB -0.567 18.325 19.000 -0.180 0.000 0.822 275 A HN 0.461 nan 8.150 nan 0.000 0.443 276 R N -0.726 119.644 120.500 -0.216 0.000 2.159 276 R HA -0.154 4.190 4.340 0.008 0.000 0.237 276 R C 2.097 178.344 176.300 -0.089 0.000 1.131 276 R CA 1.402 57.434 56.100 -0.113 0.000 0.982 276 R CB -0.230 30.008 30.300 -0.103 0.000 0.868 276 R HN 0.766 nan 8.270 nan 0.000 0.453 277 E N -0.095 119.992 120.200 -0.189 0.000 2.268 277 E HA -0.121 4.233 4.350 0.008 0.000 0.195 277 E C 1.208 177.883 176.600 0.124 0.000 0.995 277 E CA 0.749 57.095 56.400 -0.090 0.000 0.836 277 E CB 0.106 29.697 29.700 -0.181 0.000 0.763 277 E HN 0.396 nan 8.360 nan 0.000 0.491 278 F N -0.700 119.255 119.950 0.009 0.000 2.530 278 F HA -0.050 4.482 4.527 0.007 0.000 0.292 278 F C 1.858 177.675 175.800 0.029 0.000 1.109 278 F CA -0.691 57.320 58.000 0.018 0.000 1.450 278 F CB 0.203 39.210 39.000 0.013 0.000 1.114 278 F HN 0.059 nan 8.300 nan 0.000 0.560 279 L N 1.273 122.618 121.223 0.204 0.000 2.051 279 L HA -0.175 4.170 4.340 0.008 0.000 0.214 279 L C -0.600 176.349 176.870 0.133 0.000 1.076 279 L CA 2.193 57.114 54.840 0.135 0.000 0.758 279 L CB -2.136 39.969 42.059 0.078 0.000 0.890 279 L HN -0.050 nan 8.230 nan 0.000 0.433 280 P HA -0.098 nan 4.420 nan 0.000 0.228 280 P C 0.214 177.657 177.300 0.238 0.000 1.151 280 P CA 0.527 63.709 63.100 0.137 0.000 0.770 280 P CB 0.083 31.843 31.700 0.099 0.000 0.786 281 Q N -0.288 119.638 119.800 0.209 0.000 2.354 281 Q HA 0.460 4.805 4.340 0.008 0.000 0.244 281 Q C 0.911 176.972 176.000 0.102 0.000 0.969 281 Q CA -0.041 55.870 55.803 0.181 0.000 0.885 281 Q CB -0.156 28.628 28.738 0.075 0.000 1.241 281 Q HN 0.013 nan 8.270 nan 0.000 0.461 282 G N 2.592 111.253 108.800 -0.232 0.000 2.192 282 G HA2 0.065 4.030 3.960 0.008 0.000 0.258 282 G HA3 0.065 4.030 3.960 0.008 0.000 0.258 282 G C -1.775 173.005 174.900 -0.201 0.000 1.185 282 G CA -0.843 43.939 45.100 -0.531 0.000 0.976 282 G HN 0.510 nan 8.290 nan 0.000 0.446 283 P HA -0.132 nan 4.420 nan 0.000 0.215 283 P C 2.071 179.326 177.300 -0.075 0.000 1.153 283 P CA 0.425 63.496 63.100 -0.047 0.000 0.853 283 P CB 0.227 31.925 31.700 -0.002 0.000 0.788 284 V N 0.003 119.855 119.914 -0.103 0.000 2.358 284 V HA -0.222 3.903 4.120 0.008 0.000 0.246 284 V C 2.460 178.482 176.094 -0.120 0.000 1.047 284 V CA 2.144 64.384 62.300 -0.100 0.000 1.035 284 V CB -1.726 30.034 31.823 -0.106 0.000 0.658 284 V HN 0.093 nan 8.190 nan 0.000 0.452 285 A N -0.308 122.414 122.820 -0.165 0.000 1.902 285 A HA -0.223 4.101 4.320 0.008 0.000 0.217 285 A C 2.236 179.745 177.584 -0.125 0.000 1.181 285 A CA 2.012 53.950 52.037 -0.165 0.000 0.623 285 A CB -0.463 18.410 19.000 -0.210 0.000 0.818 285 A HN 0.404 nan 8.150 nan 0.000 0.443 286 M N -0.793 118.736 119.600 -0.118 0.000 2.117 286 M HA -0.118 4.367 4.480 0.008 0.000 0.262 286 M C 2.222 178.467 176.300 -0.092 0.000 1.065 286 M CA 1.540 56.774 55.300 -0.110 0.000 1.114 286 M CB -1.119 31.422 32.600 -0.097 0.000 1.361 286 M HN 0.417 nan 8.290 nan 0.000 0.408 287 R N 0.006 120.462 120.500 -0.074 0.000 2.066 287 R HA -0.088 4.257 4.340 0.008 0.000 0.232 287 R C 2.228 178.496 176.300 -0.054 0.000 1.131 287 R CA 1.620 57.686 56.100 -0.056 0.000 0.955 287 R CB -0.572 29.702 30.300 -0.043 0.000 0.851 287 R HN 0.425 nan 8.270 nan 0.000 0.432 288 V N -1.876 118.003 119.914 -0.059 0.000 2.809 288 V HA 0.012 4.137 4.120 0.008 0.000 0.256 288 V C 2.053 178.121 176.094 -0.043 0.000 1.080 288 V CA 1.564 63.836 62.300 -0.048 0.000 1.102 288 V CB -0.570 31.222 31.823 -0.052 0.000 0.705 288 V HN 0.256 nan 8.190 nan 0.000 0.475 289 A N 0.756 123.541 122.820 -0.058 0.000 1.897 289 A HA -0.118 4.207 4.320 0.008 0.000 0.215 289 A C 2.388 179.940 177.584 -0.053 0.000 1.181 289 A CA 1.895 53.901 52.037 -0.053 0.000 0.620 289 A CB -0.524 18.432 19.000 -0.073 0.000 0.821 289 A HN 0.582 nan 8.150 nan 0.000 0.443 290 K N -0.650 119.712 120.400 -0.063 0.000 2.097 290 K HA -0.106 4.219 4.320 0.008 0.000 0.205 290 K C 1.886 178.464 176.600 -0.038 0.000 1.050 290 K CA 1.333 57.586 56.287 -0.057 0.000 0.938 290 K CB -0.256 32.207 32.500 -0.061 0.000 0.718 290 K HN 0.328 nan 8.250 nan 0.000 0.442 291 L N 1.083 122.286 121.223 -0.033 0.000 2.017 291 L HA -0.093 4.252 4.340 0.008 0.000 0.208 291 L C 2.211 179.070 176.870 -0.019 0.000 1.073 291 L CA 2.162 56.988 54.840 -0.023 0.000 0.745 291 L CB -0.856 41.190 42.059 -0.021 0.000 0.894 291 L HN 0.209 nan 8.230 nan 0.000 0.432 292 A N -0.134 122.675 122.820 -0.018 0.000 1.883 292 A HA -0.213 4.112 4.320 0.008 0.000 0.217 292 A C 2.271 179.847 177.584 -0.014 0.000 1.186 292 A CA 2.338 54.368 52.037 -0.011 0.000 0.624 292 A CB -0.971 18.027 19.000 -0.003 0.000 0.822 292 A HN 0.541 nan 8.150 nan 0.000 0.444 293 I N -0.297 120.260 120.570 -0.021 0.000 2.113 293 I HA -0.266 3.909 4.170 0.008 0.000 0.238 293 I C 2.325 178.431 176.117 -0.019 0.000 1.070 293 I CA 1.455 62.742 61.300 -0.022 0.000 1.332 293 I CB -0.566 37.416 38.000 -0.030 0.000 1.044 293 I HN 0.277 nan 8.210 nan 0.000 0.402 294 N N 0.730 119.418 118.700 -0.020 0.000 2.043 294 N HA -0.218 4.527 4.740 0.008 0.000 0.193 294 N C 1.889 177.391 175.510 -0.014 0.000 1.037 294 N CA 1.494 54.534 53.050 -0.017 0.000 0.851 294 N CB -0.362 38.115 38.487 -0.016 0.000 1.027 294 N HN 0.423 nan 8.380 nan 0.000 0.422 295 Q N -0.628 119.164 119.800 -0.013 0.000 2.172 295 Q HA 0.039 4.384 4.340 0.008 0.000 0.200 295 Q C 2.066 178.060 176.000 -0.010 0.000 0.964 295 Q CA 1.152 56.949 55.803 -0.010 0.000 0.855 295 Q CB -0.213 28.519 28.738 -0.009 0.000 0.918 295 Q HN 0.431 nan 8.270 nan 0.000 0.444 296 G N 0.479 109.273 108.800 -0.011 0.000 2.422 296 G HA2 -0.200 3.765 3.960 0.008 0.000 0.218 296 G HA3 -0.200 3.765 3.960 0.008 0.000 0.218 296 G C 1.323 176.217 174.900 -0.011 0.000 1.140 296 G CA 0.413 45.507 45.100 -0.010 0.000 0.775 296 G HN 0.169 nan 8.290 nan 0.000 0.545 297 M N 0.651 120.243 119.600 -0.012 0.000 2.619 297 M HA 0.125 4.610 4.480 0.008 0.000 0.251 297 M C 1.480 177.773 176.300 -0.011 0.000 1.106 297 M CA 0.605 55.898 55.300 -0.012 0.000 1.086 297 M CB -0.120 32.471 32.600 -0.014 0.000 1.465 297 M HN 0.110 nan 8.290 nan 0.000 0.506 298 E N 0.532 120.726 120.200 -0.010 0.000 2.474 298 E HA 0.127 4.481 4.350 0.008 0.000 0.195 298 E C 0.727 177.322 176.600 -0.008 0.000 1.039 298 E CA 0.139 56.534 56.400 -0.009 0.000 0.881 298 E CB 0.310 30.004 29.700 -0.009 0.000 0.970 298 E HN 0.386 nan 8.360 nan 0.000 0.486 299 V N -1.467 118.441 119.914 -0.009 0.000 3.156 299 V HA 0.457 4.582 4.120 0.008 0.000 0.311 299 V C -0.449 175.640 176.094 -0.009 0.000 1.208 299 V CA -1.424 60.871 62.300 -0.008 0.000 1.063 299 V CB 1.445 33.263 31.823 -0.008 0.000 1.098 299 V HN -0.056 nan 8.190 nan 0.000 0.452 300 D N -0.110 120.285 120.400 -0.008 0.000 2.360 300 D HA 0.184 4.829 4.640 0.008 0.000 0.242 300 D C 0.902 177.197 176.300 -0.010 0.000 1.184 300 D CA -0.402 53.592 54.000 -0.009 0.000 0.930 300 D CB 0.719 41.514 40.800 -0.008 0.000 1.161 300 D HN 0.525 nan 8.370 nan 0.000 0.447 301 L N 1.807 123.024 121.223 -0.011 0.000 2.042 301 L HA -0.137 4.208 4.340 0.008 0.000 0.210 301 L C 1.906 178.769 176.870 -0.013 0.000 1.076 301 L CA 1.448 56.281 54.840 -0.012 0.000 0.749 301 L CB -0.510 41.541 42.059 -0.013 0.000 0.893 301 L HN 0.568 nan 8.230 nan 0.000 0.432 302 V N -0.810 119.097 119.914 -0.012 0.000 2.295 302 V HA -0.316 3.809 4.120 0.008 0.000 0.246 302 V C 2.444 178.531 176.094 -0.012 0.000 1.049 302 V CA 2.264 64.557 62.300 -0.013 0.000 1.024 302 V CB -1.054 30.762 31.823 -0.012 0.000 0.648 302 V HN 0.529 nan 8.190 nan 0.000 0.447 303 T N 0.158 114.706 114.554 -0.010 0.000 2.821 303 T HA -0.084 4.271 4.350 0.008 0.000 0.267 303 T C 1.905 176.600 174.700 -0.009 0.000 1.046 303 T CA 1.358 63.453 62.100 -0.009 0.000 1.139 303 T CB -0.586 68.278 68.868 -0.008 0.000 0.871 303 T HN 0.626 nan 8.240 nan 0.000 0.454 304 G N 1.544 110.338 108.800 -0.010 0.000 2.440 304 G HA2 -0.145 3.820 3.960 0.008 0.000 0.218 304 G HA3 -0.145 3.820 3.960 0.008 0.000 0.218 304 G C 1.467 176.360 174.900 -0.012 0.000 1.154 304 G CA 0.482 45.576 45.100 -0.011 0.000 0.767 304 G HN 0.446 nan 8.290 nan 0.000 0.552 305 L N 0.606 121.820 121.223 -0.015 0.000 2.083 305 L HA -0.051 4.294 4.340 0.008 0.000 0.209 305 L C 3.368 180.228 176.870 -0.018 0.000 1.083 305 L CA 0.945 55.773 54.840 -0.020 0.000 0.752 305 L CB -0.339 41.705 42.059 -0.024 0.000 0.899 305 L HN 0.314 nan 8.230 nan 0.000 0.433 306 A N 0.118 122.930 122.820 -0.013 0.000 1.930 306 A HA -0.127 4.198 4.320 0.008 0.000 0.217 306 A C 2.208 179.791 177.584 -0.003 0.000 1.175 306 A CA 1.219 53.250 52.037 -0.010 0.000 0.627 306 A CB -0.523 18.472 19.000 -0.008 0.000 0.815 306 A HN 0.348 nan 8.150 nan 0.000 0.443 307 I N -0.611 119.957 120.570 -0.003 0.000 2.252 307 I HA -0.239 3.936 4.170 0.008 0.000 0.245 307 I C 2.545 178.668 176.117 0.010 0.000 1.102 307 I CA 1.691 62.992 61.300 0.002 0.000 1.385 307 I CB -0.303 37.695 38.000 -0.002 0.000 1.064 307 I HN 0.550 nan 8.210 nan 0.000 0.414 308 E N 1.320 121.525 120.200 0.008 0.000 2.085 308 E HA -0.316 4.038 4.350 0.008 0.000 0.194 308 E C 2.095 178.724 176.600 0.047 0.000 0.994 308 E CA 1.627 58.041 56.400 0.022 0.000 0.801 308 E CB -0.056 29.646 29.700 0.004 0.000 0.743 308 E HN 0.462 nan 8.360 nan 0.000 0.453 309 E N -0.128 120.084 120.200 0.020 0.000 2.085 309 E HA -0.242 4.112 4.350 0.008 0.000 0.194 309 E C 1.920 178.560 176.600 0.066 0.000 0.994 309 E CA 1.224 57.640 56.400 0.026 0.000 0.801 309 E CB -0.184 29.512 29.700 -0.006 0.000 0.743 309 E HN 0.364 nan 8.360 nan 0.000 0.453 310 A N 0.300 123.144 122.820 0.041 0.000 1.898 310 A HA -0.174 4.151 4.320 0.008 0.000 0.216 310 A C 2.483 180.091 177.584 0.041 0.000 1.181 310 A CA 1.350 53.408 52.037 0.035 0.000 0.620 310 A CB -0.841 18.169 19.000 0.016 0.000 0.819 310 A HN 0.526 nan 8.150 nan 0.000 0.442 311 C N -2.397 116.928 119.300 0.043 0.000 2.432 311 C HA -0.095 4.369 4.460 0.008 0.000 0.277 311 C C 2.485 177.498 174.990 0.038 0.000 1.249 311 C CA 1.026 60.060 59.018 0.027 0.000 1.725 311 C CB -1.587 26.165 27.740 0.020 0.000 2.028 311 C HN 0.715 nan 8.230 nan 0.000 0.477 312 Y N 2.064 122.343 120.300 -0.034 0.000 2.165 312 Y HA -0.189 4.366 4.550 0.008 0.000 0.286 312 Y C 2.496 178.376 175.900 -0.034 0.000 1.155 312 Y CA 1.669 59.747 58.100 -0.037 0.000 1.164 312 Y CB -0.474 37.965 38.460 -0.034 0.000 0.978 312 Y HN 0.249 nan 8.280 nan 0.000 0.513 313 A N -0.202 122.712 122.820 0.157 0.000 2.076 313 A HA -0.216 4.108 4.320 0.008 0.000 0.220 313 A C 1.986 179.560 177.584 -0.016 0.000 1.160 313 A CA 1.638 53.724 52.037 0.082 0.000 0.653 313 A CB -0.475 18.568 19.000 0.072 0.000 0.801 313 A HN 0.558 nan 8.150 nan 0.000 0.455 314 Q N -0.590 119.183 119.800 -0.045 0.000 2.297 314 Q HA -0.090 4.254 4.340 0.008 0.000 0.204 314 Q C 2.139 178.071 176.000 -0.113 0.000 0.962 314 Q CA 1.821 57.584 55.803 -0.065 0.000 0.879 314 Q CB -0.614 28.090 28.738 -0.056 0.000 0.947 314 Q HN 0.891 nan 8.270 nan 0.000 0.462 315 T N -2.644 111.792 114.554 -0.197 0.000 3.057 315 T HA 0.142 4.497 4.350 0.008 0.000 0.254 315 T C 1.972 176.540 174.700 -0.221 0.000 1.094 315 T CA -0.063 61.890 62.100 -0.246 0.000 1.088 315 T CB -0.109 68.533 68.868 -0.376 0.000 0.934 315 T HN 0.070 nan 8.240 nan 0.000 0.497 316 I N 2.502 122.954 120.570 -0.195 0.000 2.163 316 I HA -0.055 4.120 4.170 0.008 0.000 0.243 316 I C -0.332 175.748 176.117 -0.061 0.000 1.085 316 I CA 1.289 62.524 61.300 -0.108 0.000 1.347 316 I CB -1.044 36.942 38.000 -0.024 0.000 1.044 316 I HN 0.270 nan 8.210 nan 0.000 0.408 317 P HA 0.025 nan 4.420 nan 0.000 0.255 317 P C 0.231 177.512 177.300 -0.033 0.000 1.301 317 P CA 0.465 63.547 63.100 -0.030 0.000 0.817 317 P CB -0.576 31.111 31.700 -0.021 0.000 1.259 318 T N -2.905 111.617 114.554 -0.052 0.000 2.913 318 T HA 0.315 4.670 4.350 0.008 0.000 0.287 318 T C 1.161 175.847 174.700 -0.023 0.000 1.008 318 T CA -0.490 61.584 62.100 -0.044 0.000 1.067 318 T CB 1.713 70.537 68.868 -0.074 0.000 0.996 318 T HN -0.319 nan 8.240 nan 0.000 0.513 319 K N 0.601 120.999 120.400 -0.002 0.000 2.148 319 K HA 0.004 4.329 4.320 0.008 0.000 0.204 319 K C 1.811 178.443 176.600 0.053 0.000 1.050 319 K CA 1.007 57.308 56.287 0.024 0.000 0.942 319 K CB -0.382 32.137 32.500 0.031 0.000 0.724 319 K HN 0.613 nan 8.250 nan 0.000 0.446 320 D N -0.105 120.321 120.400 0.044 0.000 2.149 320 D HA -0.159 4.486 4.640 0.008 0.000 0.198 320 D C 1.866 178.196 176.300 0.050 0.000 0.990 320 D CA 0.852 54.908 54.000 0.093 0.000 0.839 320 D CB -0.022 40.720 40.800 -0.098 0.000 0.948 320 D HN 0.156 nan 8.370 nan 0.000 0.460 321 R N 0.390 120.867 120.500 -0.039 0.000 2.083 321 R HA -0.094 4.250 4.340 0.008 0.000 0.237 321 R C 2.408 178.730 176.300 0.036 0.000 1.137 321 R CA 0.923 56.997 56.100 -0.043 0.000 0.951 321 R CB -0.279 29.971 30.300 -0.083 0.000 0.851 321 R HN 0.178 nan 8.270 nan 0.000 0.434 322 L N 0.379 121.628 121.223 0.044 0.000 2.046 322 L HA -0.151 4.194 4.340 0.008 0.000 0.208 322 L C 2.541 179.466 176.870 0.092 0.000 1.077 322 L CA 1.481 56.356 54.840 0.058 0.000 0.747 322 L CB -0.551 41.533 42.059 0.042 0.000 0.896 322 L HN 0.279 nan 8.230 nan 0.000 0.432 323 E N 0.893 121.170 120.200 0.127 0.000 2.204 323 E HA -0.157 4.198 4.350 0.008 0.000 0.195 323 E C 2.051 178.757 176.600 0.176 0.000 0.990 323 E CA 1.405 57.887 56.400 0.136 0.000 0.821 323 E CB -0.288 29.508 29.700 0.160 0.000 0.750 323 E HN 0.340 nan 8.360 nan 0.000 0.477 324 G N 0.591 109.557 108.800 0.276 0.000 2.404 324 G HA2 -0.196 3.769 3.960 0.008 0.000 0.215 324 G HA3 -0.196 3.769 3.960 0.008 0.000 0.215 324 G C 1.573 176.587 174.900 0.189 0.000 1.174 324 G CA 0.847 46.118 45.100 0.284 0.000 0.780 324 G HN 0.318 nan 8.290 nan 0.000 0.537 325 L N -0.011 121.294 121.223 0.138 0.000 2.141 325 L HA 0.089 4.434 4.340 0.008 0.000 0.209 325 L C 2.711 179.683 176.870 0.170 0.000 1.094 325 L CA 0.267 55.190 54.840 0.139 0.000 0.763 325 L CB -0.301 41.809 42.059 0.085 0.000 0.908 325 L HN 0.169 nan 8.230 nan 0.000 0.437 326 L N -0.141 121.155 121.223 0.121 0.000 2.044 326 L HA -0.156 4.189 4.340 0.008 0.000 0.205 326 L C 2.731 179.647 176.870 0.077 0.000 1.075 326 L CA 1.513 56.404 54.840 0.086 0.000 0.747 326 L CB -0.323 41.769 42.059 0.056 0.000 0.903 326 L HN 0.253 nan 8.230 nan 0.000 0.435 327 A N -0.519 122.348 122.820 0.078 0.000 1.933 327 A HA -0.291 4.034 4.320 0.008 0.000 0.218 327 A C 2.064 179.693 177.584 0.075 0.000 1.175 327 A CA 1.548 53.611 52.037 0.043 0.000 0.628 327 A CB -0.852 18.151 19.000 0.004 0.000 0.814 327 A HN 0.540 nan 8.150 nan 0.000 0.444 328 F N 0.651 120.609 119.950 0.015 0.000 2.146 328 F HA -0.091 4.441 4.527 0.008 0.000 0.298 328 F C 2.135 177.943 175.800 0.012 0.000 1.096 328 F CA 2.088 60.099 58.000 0.019 0.000 1.275 328 F CB -0.131 38.888 39.000 0.031 0.000 1.008 328 F HN 0.196 nan 8.300 nan 0.000 0.480 329 K N 0.422 120.847 120.400 0.043 0.000 2.057 329 K HA -0.179 4.146 4.320 0.008 0.000 0.207 329 K C 1.631 178.163 176.600 -0.114 0.000 1.049 329 K CA 1.930 58.190 56.287 -0.045 0.000 0.931 329 K CB -0.229 32.312 32.500 0.068 0.000 0.714 329 K HN 0.399 nan 8.250 nan 0.000 0.440 330 E N 0.507 120.664 120.200 -0.073 0.000 2.489 330 E HA -0.017 4.337 4.350 0.008 0.000 0.193 330 E C -0.537 176.004 176.600 -0.098 0.000 1.057 330 E CA 0.012 56.370 56.400 -0.070 0.000 0.866 330 E CB 0.410 30.087 29.700 -0.037 0.000 0.916 330 E HN 0.118 nan 8.360 nan 0.000 0.500 331 K N 0.679 120.988 120.400 -0.151 0.000 3.239 331 K HA -0.202 4.123 4.320 0.008 0.000 0.270 331 K C -0.416 176.133 176.600 -0.085 0.000 1.049 331 K CA 0.877 57.074 56.287 -0.151 0.000 0.769 331 K CB -2.022 30.391 32.500 -0.146 0.000 1.305 331 K HN 0.472 nan 8.250 nan 0.000 0.469 332 R N -2.025 118.437 120.500 -0.063 0.000 2.764 332 R HA 0.666 5.011 4.340 0.008 0.000 0.270 332 R C -3.021 173.254 176.300 -0.042 0.000 1.014 332 R CA -2.124 53.947 56.100 -0.047 0.000 0.904 332 R CB 1.041 31.313 30.300 -0.047 0.000 1.236 332 R HN -0.250 nan 8.270 nan 0.000 0.466 333 P HA 0.249 nan 4.420 nan 0.000 0.271 333 P C -2.445 174.777 177.300 -0.131 0.000 1.220 333 P CA -1.064 61.996 63.100 -0.066 0.000 0.768 333 P CB 0.315 31.982 31.700 -0.055 0.000 0.848 334 P HA 0.255 nan 4.420 nan 0.000 0.272 334 P C -0.571 176.419 177.300 -0.517 0.000 1.230 334 P CA -0.176 62.646 63.100 -0.463 0.000 0.788 334 P CB 0.756 31.953 31.700 -0.839 0.000 0.949 335 R N 1.884 122.095 120.500 -0.482 0.000 2.443 335 R HA 0.312 4.657 4.340 0.008 0.000 0.287 335 R C -0.640 175.535 176.300 -0.209 0.000 1.425 335 R CA -0.410 55.526 56.100 -0.275 0.000 1.300 335 R CB 0.334 30.557 30.300 -0.128 0.000 1.129 335 R HN 0.549 nan 8.270 nan 0.000 0.577 336 Y N 1.310 121.618 120.300 0.013 0.000 2.346 336 Y HA 0.116 4.670 4.550 0.008 0.000 0.330 336 Y C 1.389 177.294 175.900 0.008 0.000 1.178 336 Y CA -0.286 57.819 58.100 0.008 0.000 1.331 336 Y CB 1.306 39.770 38.460 0.007 0.000 1.253 336 Y HN 0.226 nan 8.280 nan 0.000 0.529 337 K N 1.432 121.943 120.400 0.185 0.000 2.374 337 K HA 0.219 4.544 4.320 0.008 0.000 0.202 337 K C 0.709 177.352 176.600 0.072 0.000 1.040 337 K CA 0.388 56.733 56.287 0.098 0.000 1.085 337 K CB 1.043 33.584 32.500 0.067 0.000 0.873 337 K HN 1.018 nan 8.250 nan 0.000 0.539 338 G N 2.944 111.787 108.800 0.071 0.000 2.212 338 G HA2 -0.277 3.688 3.960 0.008 0.000 0.255 338 G HA3 -0.277 3.688 3.960 0.008 0.000 0.255 338 G C -0.331 174.570 174.900 0.002 0.000 1.062 338 G CA 0.813 45.925 45.100 0.019 0.000 0.815 338 G HN 0.500 nan 8.290 nan 0.000 0.497 339 E N 0.000 120.202 120.200 0.003 0.000 2.725 339 E HA 0.000 4.355 4.350 0.008 0.000 0.291 339 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 339 E CB 0.000 29.704 29.700 0.007 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440