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 3b47_1_A DATA FIRST_RESID 37 DATA SEQUENCE IMDLQTRNTR GLSTLVVRDI GELMMAGDMA VIERYVADVR GKGAVLDLRI DATA SEQUENCE YDAAGRPAXX XXXAPDGEVQ AALTSGATAE KRHKXXXRHV LSFIVPLANE DATA SEQUENCE VRCQSCHEQG ARFNGAMLLT TSLEEGYAG 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 37 I HA 0.000 nan 4.170 nan 0.000 0.288 37 I C 0.000 176.115 176.117 -0.003 0.000 1.063 37 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 37 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 38 M N 1.628 121.227 119.600 -0.002 0.000 2.818 38 M HA -0.260 4.220 4.480 0.001 0.000 0.194 38 M C 0.092 176.391 176.300 -0.002 0.000 0.586 38 M CA 1.470 56.770 55.300 -0.001 0.000 0.664 38 M CB -1.658 30.942 32.600 0.001 0.000 2.418 38 M HN 0.653 nan 8.290 nan 0.000 0.517 39 D N -0.208 120.189 120.400 -0.004 0.000 2.837 39 D HA -0.208 4.432 4.640 0.001 0.000 0.230 39 D C 0.471 176.766 176.300 -0.007 0.000 1.152 39 D CA 1.065 55.061 54.000 -0.005 0.000 0.736 39 D CB -0.595 40.203 40.800 -0.004 0.000 1.084 39 D HN 0.597 nan 8.370 nan 0.000 0.429 40 L N 0.440 121.657 121.223 -0.009 0.000 2.013 40 L HA -0.222 4.119 4.340 0.001 0.000 0.212 40 L C 2.205 179.066 176.870 -0.015 0.000 1.073 40 L CA 2.279 57.112 54.840 -0.012 0.000 0.753 40 L CB -0.443 41.608 42.059 -0.014 0.000 0.890 40 L HN 0.186 nan 8.230 nan 0.000 0.432 41 Q N -0.994 118.797 119.800 -0.016 0.000 2.096 41 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 41 Q C 2.117 178.108 176.000 -0.015 0.000 0.982 41 Q CA 2.422 58.214 55.803 -0.019 0.000 0.850 41 Q CB -0.874 27.852 28.738 -0.019 0.000 0.901 41 Q HN 0.523 nan 8.270 nan 0.000 0.422 42 T N 0.305 114.852 114.554 -0.011 0.000 2.708 42 T HA -0.113 4.237 4.350 0.001 0.000 0.266 42 T C 1.713 176.408 174.700 -0.008 0.000 1.037 42 T CA 1.381 63.476 62.100 -0.008 0.000 1.146 42 T CB -0.144 68.721 68.868 -0.006 0.000 0.865 42 T HN 0.220 nan 8.240 nan 0.000 0.435 43 R N 1.132 121.627 120.500 -0.008 0.000 2.096 43 R HA -0.042 4.299 4.340 0.001 0.000 0.235 43 R C 2.500 178.794 176.300 -0.010 0.000 1.127 43 R CA 1.443 57.539 56.100 -0.007 0.000 0.968 43 R CB -0.308 29.988 30.300 -0.007 0.000 0.861 43 R HN 0.306 nan 8.270 nan 0.000 0.440 44 N N -0.104 118.587 118.700 -0.016 0.000 2.142 44 N HA -0.120 4.621 4.740 0.001 0.000 0.186 44 N C 1.330 176.830 175.510 -0.017 0.000 1.023 44 N CA 1.877 54.914 53.050 -0.021 0.000 0.852 44 N CB -0.178 38.291 38.487 -0.030 0.000 0.998 44 N HN 0.006 nan 8.380 nan 0.000 0.424 45 T N 0.078 114.624 114.554 -0.014 0.000 2.788 45 T HA -0.112 4.239 4.350 0.001 0.000 0.268 45 T C 1.853 176.551 174.700 -0.003 0.000 1.044 45 T CA 1.044 63.139 62.100 -0.009 0.000 1.139 45 T CB -0.197 68.666 68.868 -0.008 0.000 0.867 45 T HN 0.292 nan 8.240 nan 0.000 0.454 46 R N 0.495 120.993 120.500 -0.004 0.000 2.073 46 R HA -0.067 4.274 4.340 0.001 0.000 0.234 46 R C 2.743 179.043 176.300 0.001 0.000 1.134 46 R CA 1.631 57.731 56.100 -0.001 0.000 0.952 46 R CB -0.726 29.573 30.300 -0.001 0.000 0.850 46 R HN 0.434 nan 8.270 nan 0.000 0.433 47 G N 1.227 110.026 108.800 -0.002 0.000 2.418 47 G HA2 -0.271 3.690 3.960 0.001 0.000 0.217 47 G HA3 -0.271 3.690 3.960 0.001 0.000 0.217 47 G C 1.302 176.204 174.900 0.003 0.000 1.158 47 G CA 0.731 45.831 45.100 -0.000 0.000 0.771 47 G HN 0.324 nan 8.290 nan 0.000 0.545 48 L N 1.908 123.131 121.223 0.001 0.000 2.046 48 L HA -0.043 4.297 4.340 0.001 0.000 0.208 48 L C 3.092 179.975 176.870 0.021 0.000 1.077 48 L CA 2.601 57.446 54.840 0.008 0.000 0.747 48 L CB -0.767 41.292 42.059 0.000 0.000 0.896 48 L HN 0.335 nan 8.230 nan 0.000 0.432 49 S N -2.424 113.285 115.700 0.016 0.000 2.382 49 S HA -0.205 4.266 4.470 0.001 0.000 0.228 49 S C 1.878 176.489 174.600 0.018 0.000 1.027 49 S CA 1.649 59.861 58.200 0.019 0.000 0.991 49 S CB -1.226 61.981 63.200 0.012 0.000 0.823 49 S HN 0.545 nan 8.310 nan 0.000 0.469 50 T N 2.789 117.351 114.554 0.013 0.000 2.777 50 T HA 0.133 4.483 4.350 0.001 0.000 0.266 50 T C 1.698 176.408 174.700 0.016 0.000 1.040 50 T CA 1.427 63.533 62.100 0.011 0.000 1.141 50 T CB -0.460 68.413 68.868 0.009 0.000 0.868 50 T HN 0.334 nan 8.240 nan 0.000 0.444 51 L N 0.563 121.801 121.223 0.026 0.000 2.027 51 L HA -0.070 4.271 4.340 0.001 0.000 0.206 51 L C 2.671 179.574 176.870 0.055 0.000 1.074 51 L CA 0.986 55.850 54.840 0.040 0.000 0.745 51 L CB -0.741 41.346 42.059 0.047 0.000 0.898 51 L HN 0.139 nan 8.230 nan 0.000 0.433 52 V N -0.720 119.238 119.914 0.073 0.000 2.343 52 V HA -0.243 3.878 4.120 0.001 0.000 0.247 52 V C 2.424 178.521 176.094 0.004 0.000 1.051 52 V CA 1.401 63.761 62.300 0.099 0.000 1.036 52 V CB -0.239 31.659 31.823 0.125 0.000 0.654 52 V HN 0.195 nan 8.190 nan 0.000 0.451 53 V N 0.151 120.065 119.914 -0.000 0.000 2.407 53 V HA -0.214 3.906 4.120 0.001 0.000 0.248 53 V C 2.713 178.781 176.094 -0.043 0.000 1.055 53 V CA 2.066 64.351 62.300 -0.025 0.000 1.049 53 V CB -0.735 31.081 31.823 -0.012 0.000 0.662 53 V HN 0.490 nan 8.190 nan 0.000 0.455 54 R N 0.364 120.847 120.500 -0.029 0.000 2.066 54 R HA -0.158 4.183 4.340 0.001 0.000 0.232 54 R C 1.897 178.158 176.300 -0.065 0.000 1.131 54 R CA 2.168 58.248 56.100 -0.032 0.000 0.955 54 R CB -0.698 29.597 30.300 -0.009 0.000 0.851 54 R HN 0.496 nan 8.270 nan 0.000 0.432 55 D N 0.856 121.201 120.400 -0.091 0.000 2.117 55 D HA -0.124 4.517 4.640 0.001 0.000 0.198 55 D C 2.018 178.133 176.300 -0.308 0.000 0.982 55 D CA 0.805 54.691 54.000 -0.190 0.000 0.828 55 D CB -0.199 40.455 40.800 -0.243 0.000 0.967 55 D HN 0.173 nan 8.370 nan 0.000 0.464 56 I N 1.256 121.632 120.570 -0.322 0.000 2.264 56 I HA -0.166 4.005 4.170 0.001 0.000 0.248 56 I C 2.491 178.512 176.117 -0.160 0.000 1.111 56 I CA 1.225 62.361 61.300 -0.274 0.000 1.382 56 I CB -1.498 36.397 38.000 -0.175 0.000 1.060 56 I HN 0.001 nan 8.210 nan 0.000 0.418 57 G N 0.482 109.213 108.800 -0.114 0.000 2.418 57 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 57 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 57 G C 1.537 176.394 174.900 -0.072 0.000 1.158 57 G CA 0.371 45.426 45.100 -0.075 0.000 0.771 57 G HN 0.320 nan 8.290 nan 0.000 0.545 58 E N 0.538 120.688 120.200 -0.082 0.000 2.077 58 E HA -0.045 4.305 4.350 0.001 0.000 0.193 58 E C 2.722 179.280 176.600 -0.070 0.000 0.989 58 E CA 0.522 56.883 56.400 -0.065 0.000 0.800 58 E CB -0.417 29.247 29.700 -0.060 0.000 0.746 58 E HN 0.461 nan 8.360 nan 0.000 0.452 59 L N 0.145 121.303 121.223 -0.107 0.000 2.093 59 L HA -0.127 4.214 4.340 0.001 0.000 0.208 59 L C 2.496 179.327 176.870 -0.066 0.000 1.085 59 L CA 0.690 55.474 54.840 -0.093 0.000 0.755 59 L CB -0.419 41.553 42.059 -0.144 0.000 0.904 59 L HN 0.126 nan 8.230 nan 0.000 0.435 60 M N -0.914 118.645 119.600 -0.069 0.000 2.279 60 M HA -0.154 4.327 4.480 0.001 0.000 0.264 60 M C 2.222 178.501 176.300 -0.034 0.000 1.062 60 M CA 1.373 56.645 55.300 -0.047 0.000 1.099 60 M CB -0.703 31.869 32.600 -0.046 0.000 1.394 60 M HN 0.270 nan 8.290 nan 0.000 0.426 61 M N -0.455 119.125 119.600 -0.034 0.000 2.435 61 M HA -0.091 4.390 4.480 0.001 0.000 0.262 61 M C 2.049 178.338 176.300 -0.019 0.000 1.065 61 M CA 1.176 56.461 55.300 -0.024 0.000 1.076 61 M CB -1.532 31.054 32.600 -0.023 0.000 1.403 61 M HN 0.269 nan 8.290 nan 0.000 0.454 62 A N -0.656 122.152 122.820 -0.020 0.000 2.123 62 A HA 0.366 4.687 4.320 0.001 0.000 0.214 62 A C 1.718 179.294 177.584 -0.012 0.000 1.152 62 A CA 0.910 52.939 52.037 -0.014 0.000 0.728 62 A CB -0.686 18.305 19.000 -0.014 0.000 0.814 62 A HN 0.582 nan 8.150 nan 0.000 0.464 63 G N -0.180 108.611 108.800 -0.014 0.000 2.249 63 G HA2 -0.254 3.707 3.960 0.001 0.000 0.273 63 G HA3 -0.254 3.707 3.960 0.001 0.000 0.273 63 G C -0.207 174.688 174.900 -0.009 0.000 1.036 63 G CA 0.707 45.800 45.100 -0.011 0.000 0.824 63 G HN 0.783 nan 8.290 nan 0.000 0.504 64 D N -0.842 119.552 120.400 -0.009 0.000 2.505 64 D HA 0.566 5.207 4.640 0.001 0.000 0.250 64 D C 1.549 177.847 176.300 -0.005 0.000 1.164 64 D CA -0.924 53.073 54.000 -0.005 0.000 0.870 64 D CB 0.467 41.266 40.800 -0.003 0.000 1.160 64 D HN -0.131 nan 8.370 nan 0.000 0.549 65 M N 2.538 122.137 119.600 -0.002 0.000 2.319 65 M HA 0.046 4.527 4.480 0.001 0.000 0.265 65 M C 1.929 178.235 176.300 0.009 0.000 1.068 65 M CA 0.733 56.034 55.300 0.001 0.000 1.118 65 M CB -1.186 31.416 32.600 0.002 0.000 1.395 65 M HN 0.592 nan 8.290 nan 0.000 0.435 66 A N 0.016 122.842 122.820 0.009 0.000 1.883 66 A HA -0.142 4.178 4.320 0.001 0.000 0.217 66 A C 2.452 180.050 177.584 0.023 0.000 1.186 66 A CA 2.041 54.087 52.037 0.015 0.000 0.624 66 A CB -1.204 17.803 19.000 0.012 0.000 0.822 66 A HN 0.302 nan 8.150 nan 0.000 0.444 67 V N 0.374 120.300 119.914 0.019 0.000 2.490 67 V HA -0.200 3.920 4.120 0.001 0.000 0.250 67 V C 2.186 178.307 176.094 0.045 0.000 1.061 67 V CA 1.924 64.241 62.300 0.028 0.000 1.064 67 V CB -0.517 31.313 31.823 0.013 0.000 0.670 67 V HN 0.512 nan 8.190 nan 0.000 0.461 68 I N 0.125 120.711 120.570 0.027 0.000 2.202 68 I HA -0.200 3.971 4.170 0.001 0.000 0.242 68 I C 2.488 178.659 176.117 0.090 0.000 1.091 68 I CA 1.794 63.115 61.300 0.035 0.000 1.368 68 I CB -1.482 36.522 38.000 0.007 0.000 1.058 68 I HN 0.441 nan 8.210 nan 0.000 0.410 69 E N 0.647 120.883 120.200 0.060 0.000 2.130 69 E HA -0.226 4.125 4.350 0.001 0.000 0.196 69 E C 2.311 178.951 176.600 0.067 0.000 0.998 69 E CA 1.240 57.674 56.400 0.057 0.000 0.806 69 E CB -0.113 29.608 29.700 0.034 0.000 0.738 69 E HN 0.471 nan 8.360 nan 0.000 0.459 70 R N -0.568 119.976 120.500 0.073 0.000 2.115 70 R HA -0.111 4.230 4.340 0.001 0.000 0.226 70 R C 2.151 178.505 176.300 0.090 0.000 1.100 70 R CA 1.043 57.182 56.100 0.064 0.000 0.980 70 R CB -0.268 30.065 30.300 0.055 0.000 0.875 70 R HN 0.277 nan 8.270 nan 0.000 0.445 71 Y N 1.187 121.485 120.300 -0.003 0.000 2.184 71 Y HA -0.188 4.363 4.550 0.001 0.000 0.290 71 Y C 2.106 178.004 175.900 -0.003 0.000 1.129 71 Y CA 1.253 59.351 58.100 -0.003 0.000 1.144 71 Y CB -0.184 38.275 38.460 -0.003 0.000 0.995 71 Y HN -0.264 nan 8.280 nan 0.000 0.513 72 V N 0.810 120.834 119.914 0.183 0.000 2.332 72 V HA -0.372 3.749 4.120 0.001 0.000 0.248 72 V C 2.677 178.757 176.094 -0.023 0.000 1.055 72 V CA 1.951 64.296 62.300 0.075 0.000 1.038 72 V CB -1.617 30.267 31.823 0.102 0.000 0.651 72 V HN 0.596 nan 8.190 nan 0.000 0.450 73 A N -0.313 122.502 122.820 -0.008 0.000 1.972 73 A HA -0.282 4.038 4.320 0.001 0.000 0.219 73 A C 1.999 179.548 177.584 -0.057 0.000 1.169 73 A CA 2.120 54.144 52.037 -0.023 0.000 0.635 73 A CB -0.569 18.428 19.000 -0.005 0.000 0.810 73 A HN 0.601 nan 8.150 nan 0.000 0.446 74 D N -1.512 118.829 120.400 -0.100 0.000 2.347 74 D HA 0.030 4.671 4.640 0.001 0.000 0.213 74 D C 1.517 177.710 176.300 -0.178 0.000 0.985 74 D CA 0.784 54.706 54.000 -0.130 0.000 0.879 74 D CB 0.261 40.975 40.800 -0.143 0.000 0.919 74 D HN 0.164 nan 8.370 nan 0.000 0.526 75 V N 0.063 119.844 119.914 -0.222 0.000 2.685 75 V HA 0.127 4.248 4.120 0.001 0.000 0.244 75 V C 1.056 177.087 176.094 -0.105 0.000 1.054 75 V CA 0.256 62.429 62.300 -0.211 0.000 1.076 75 V CB -0.279 31.372 31.823 -0.286 0.000 0.725 75 V HN 0.083 nan 8.190 nan 0.000 0.467 76 R N 0.617 121.073 120.500 -0.073 0.000 2.619 76 R HA 0.199 4.540 4.340 0.001 0.000 0.268 76 R C 1.409 177.692 176.300 -0.028 0.000 0.990 76 R CA 1.099 57.177 56.100 -0.038 0.000 1.092 76 R CB -0.304 29.982 30.300 -0.022 0.000 0.935 76 R HN 0.570 nan 8.270 nan 0.000 0.415 77 G N 1.521 110.310 108.800 -0.018 0.000 2.155 77 G HA2 -0.342 3.619 3.960 0.001 0.000 0.257 77 G HA3 -0.342 3.619 3.960 0.001 0.000 0.257 77 G C -0.168 174.728 174.900 -0.005 0.000 0.983 77 G CA 0.725 45.821 45.100 -0.007 0.000 0.676 77 G HN 0.522 nan 8.290 nan 0.000 0.528 78 K N -1.610 118.777 120.400 -0.021 0.000 2.352 78 K HA 0.675 4.996 4.320 0.001 0.000 0.240 78 K C 1.144 177.723 176.600 -0.035 0.000 1.017 78 K CA -0.415 55.859 56.287 -0.021 0.000 0.851 78 K CB 1.871 34.354 32.500 -0.028 0.000 1.261 78 K HN 1.018 nan 8.250 nan 0.000 0.451 79 G N -0.247 108.531 108.800 -0.037 0.000 2.238 79 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 79 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 79 G C 0.130 174.994 174.900 -0.059 0.000 0.996 79 G CA -0.166 44.904 45.100 -0.051 0.000 0.632 79 G HN 0.804 nan 8.290 nan 0.000 0.503 80 A N 0.693 123.475 122.820 -0.064 0.000 2.546 80 A HA 0.525 4.846 4.320 0.001 0.000 0.243 80 A C 0.891 178.423 177.584 -0.087 0.000 1.063 80 A CA 0.688 52.674 52.037 -0.084 0.000 0.757 80 A CB 0.473 19.401 19.000 -0.120 0.000 0.991 80 A HN 1.226 nan 8.150 nan 0.000 0.503 81 V N 4.779 124.646 119.914 -0.079 0.000 2.479 81 V HA 0.010 4.131 4.120 0.001 0.000 0.281 81 V C 1.256 177.306 176.094 -0.074 0.000 1.031 81 V CA 0.418 62.678 62.300 -0.067 0.000 1.038 81 V CB 0.549 32.339 31.823 -0.054 0.000 0.981 81 V HN 0.858 nan 8.190 nan 0.000 0.478 82 L N 2.724 123.916 121.223 -0.053 0.000 2.408 82 L HA 0.386 4.727 4.340 0.001 0.000 0.215 82 L C 0.412 177.279 176.870 -0.005 0.000 1.081 82 L CA 0.567 55.378 54.840 -0.048 0.000 0.840 82 L CB 0.348 42.403 42.059 -0.008 0.000 1.002 82 L HN 0.703 nan 8.230 nan 0.000 0.468 83 D N -0.966 119.443 120.400 0.015 0.000 2.663 83 D HA 0.468 5.109 4.640 0.001 0.000 0.233 83 D C -1.824 174.500 176.300 0.041 0.000 1.240 83 D CA -0.391 53.630 54.000 0.035 0.000 0.774 83 D CB 2.172 43.011 40.800 0.066 0.000 1.443 83 D HN -0.217 nan 8.370 nan 0.000 0.441 84 L N 2.392 123.641 121.223 0.043 0.000 2.611 84 L HA 0.573 4.913 4.340 0.001 0.000 0.263 84 L C -1.558 175.346 176.870 0.057 0.000 0.969 84 L CA -0.072 54.798 54.840 0.049 0.000 0.894 84 L CB 1.178 43.252 42.059 0.025 0.000 1.229 84 L HN 0.488 nan 8.230 nan 0.000 0.416 85 R N 4.815 125.375 120.500 0.100 0.000 2.854 85 R HA 0.765 5.106 4.340 0.001 0.000 0.271 85 R C -1.130 175.249 176.300 0.132 0.000 0.996 85 R CA -1.070 55.082 56.100 0.086 0.000 0.961 85 R CB 2.309 32.672 30.300 0.105 0.000 1.182 85 R HN 0.397 nan 8.270 nan 0.000 0.479 86 I N 1.841 122.420 120.570 0.016 0.000 2.530 86 I HA 0.394 4.565 4.170 0.001 0.000 0.297 86 I C -0.715 175.362 176.117 -0.067 0.000 1.011 86 I CA -0.803 60.534 61.300 0.062 0.000 1.107 86 I CB 1.235 39.244 38.000 0.016 0.000 1.285 86 I HN 0.511 nan 8.210 nan 0.000 0.436 87 Y N 2.084 122.383 120.300 -0.002 0.000 2.536 87 Y HA 0.352 4.902 4.550 0.001 0.000 0.347 87 Y C 0.202 176.103 175.900 0.002 0.000 1.000 87 Y CA -1.184 56.916 58.100 -0.001 0.000 1.051 87 Y CB 1.225 39.678 38.460 -0.011 0.000 1.259 87 Y HN 0.614 nan 8.280 nan 0.000 0.468 88 D N 0.001 120.487 120.400 0.143 0.000 2.433 88 D HA 0.374 5.015 4.640 0.001 0.000 0.255 88 D C 0.961 177.325 176.300 0.106 0.000 1.226 88 D CA -0.211 53.849 54.000 0.100 0.000 1.015 88 D CB 0.667 41.513 40.800 0.077 0.000 1.091 88 D HN 0.576 nan 8.370 nan 0.000 0.527 89 A N -0.432 122.442 122.820 0.091 0.000 2.125 89 A HA 0.113 4.433 4.320 0.001 0.000 0.219 89 A C 1.946 179.580 177.584 0.084 0.000 1.156 89 A CA 1.646 53.741 52.037 0.096 0.000 0.671 89 A CB -1.079 17.982 19.000 0.100 0.000 0.794 89 A HN 0.661 nan 8.150 nan 0.000 0.459 90 A N -2.285 120.582 122.820 0.078 0.000 2.308 90 A HA 0.450 4.770 4.320 0.001 0.000 0.217 90 A C 1.698 179.322 177.584 0.067 0.000 1.216 90 A CA 1.082 53.158 52.037 0.065 0.000 0.864 90 A CB -0.492 18.542 19.000 0.058 0.000 0.902 90 A HN 1.765 nan 8.150 nan 0.000 0.499 91 G N -0.719 108.137 108.800 0.093 0.000 2.175 91 G HA2 -0.218 3.743 3.960 0.001 0.000 0.244 91 G HA3 -0.218 3.743 3.960 0.001 0.000 0.244 91 G C 0.272 175.315 174.900 0.238 0.000 0.982 91 G CA 0.116 45.279 45.100 0.106 0.000 0.641 91 G HN 0.571 nan 8.290 nan 0.000 0.527 92 R N 1.239 121.855 120.500 0.193 0.000 2.457 92 R HA 0.490 4.830 4.340 0.001 0.000 0.284 92 R C -1.870 174.476 176.300 0.077 0.000 1.024 92 R CA -1.461 54.728 56.100 0.149 0.000 1.025 92 R CB 1.278 31.617 30.300 0.065 0.000 1.063 92 R HN 0.191 nan 8.270 nan 0.000 0.493 93 P HA 0.049 nan 4.420 nan 0.000 0.293 93 P C -0.469 176.693 177.300 -0.231 0.000 1.298 93 P CA -0.238 62.581 63.100 -0.468 0.000 0.757 93 P CB 0.323 31.762 31.700 -0.434 0.000 1.262 101 P HA 0.229 nan 4.420 nan 0.000 0.270 101 P C -1.167 176.166 177.300 0.056 0.000 1.223 101 P CA 0.123 63.260 63.100 0.062 0.000 0.785 101 P CB 0.632 32.357 31.700 0.041 0.000 0.923 102 D N 0.266 120.702 120.400 0.059 0.000 2.329 102 D HA 0.188 4.829 4.640 0.001 0.000 0.232 102 D C 1.524 177.796 176.300 -0.046 0.000 1.088 102 D CA -0.381 53.624 54.000 0.008 0.000 0.835 102 D CB 1.328 42.115 40.800 -0.021 0.000 1.078 102 D HN 0.465 nan 8.370 nan 0.000 0.495 103 G N 3.735 112.511 108.800 -0.040 0.000 2.529 103 G HA2 -0.301 3.659 3.960 0.001 0.000 0.219 103 G HA3 -0.301 3.659 3.960 0.001 0.000 0.219 103 G C 1.190 176.045 174.900 -0.075 0.000 1.177 103 G CA 0.731 45.802 45.100 -0.048 0.000 0.773 103 G HN 0.614 nan 8.290 nan 0.000 0.573 104 E N -0.102 120.038 120.200 -0.100 0.000 2.110 104 E HA -0.087 4.264 4.350 0.001 0.000 0.193 104 E C 2.763 179.268 176.600 -0.158 0.000 0.988 104 E CA 1.028 57.355 56.400 -0.122 0.000 0.804 104 E CB -0.158 29.461 29.700 -0.136 0.000 0.745 104 E HN 0.351 nan 8.360 nan 0.000 0.458 105 V N 1.362 121.150 119.914 -0.210 0.000 2.358 105 V HA -0.268 3.852 4.120 0.001 0.000 0.246 105 V C 2.354 178.351 176.094 -0.162 0.000 1.047 105 V CA 1.708 63.850 62.300 -0.264 0.000 1.035 105 V CB -0.533 31.030 31.823 -0.433 0.000 0.658 105 V HN 0.238 nan 8.190 nan 0.000 0.452 106 Q N -0.327 119.411 119.800 -0.104 0.000 2.061 106 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 106 Q C 2.454 178.418 176.000 -0.059 0.000 0.984 106 Q CA 1.901 57.670 55.803 -0.057 0.000 0.846 106 Q CB -0.380 28.341 28.738 -0.029 0.000 0.902 106 Q HN 0.678 nan 8.270 nan 0.000 0.421 107 A N 0.912 123.690 122.820 -0.069 0.000 1.908 107 A HA -0.181 4.140 4.320 0.001 0.000 0.218 107 A C 2.269 179.804 177.584 -0.081 0.000 1.181 107 A CA 1.752 53.752 52.037 -0.062 0.000 0.627 107 A CB -0.839 18.122 19.000 -0.065 0.000 0.818 107 A HN 0.446 nan 8.150 nan 0.000 0.445 108 A N -0.311 122.437 122.820 -0.121 0.000 1.902 108 A HA -0.067 4.254 4.320 0.001 0.000 0.217 108 A C 2.177 179.647 177.584 -0.189 0.000 1.181 108 A CA 1.573 53.515 52.037 -0.158 0.000 0.623 108 A CB -0.620 18.264 19.000 -0.194 0.000 0.818 108 A HN 0.484 nan 8.150 nan 0.000 0.443 109 L N -0.877 120.238 121.223 -0.179 0.000 2.093 109 L HA -0.138 4.202 4.340 0.001 0.000 0.208 109 L C 2.742 179.616 176.870 0.006 0.000 1.085 109 L CA 1.661 56.394 54.840 -0.179 0.000 0.755 109 L CB -0.783 41.231 42.059 -0.075 0.000 0.904 109 L HN 0.347 nan 8.230 nan 0.000 0.435 110 T N -0.919 113.640 114.554 0.008 0.000 2.812 110 T HA -0.140 4.210 4.350 0.001 0.000 0.264 110 T C 2.076 176.809 174.700 0.054 0.000 1.042 110 T CA 1.579 63.707 62.100 0.047 0.000 1.140 110 T CB -0.176 68.702 68.868 0.017 0.000 0.870 110 T HN 0.506 nan 8.240 nan 0.000 0.445 111 S N 0.740 116.445 115.700 0.010 0.000 2.481 111 S HA 0.198 4.669 4.470 0.001 0.000 0.231 111 S C 1.954 176.582 174.600 0.047 0.000 0.996 111 S CA 0.832 59.039 58.200 0.011 0.000 0.942 111 S CB -0.711 62.472 63.200 -0.028 0.000 0.768 111 S HN 0.755 nan 8.310 nan 0.000 0.520 112 G N 0.697 109.535 108.800 0.064 0.000 2.179 112 G HA2 -0.004 3.956 3.960 0.001 0.000 0.257 112 G HA3 -0.004 3.956 3.960 0.001 0.000 0.257 112 G C 0.112 175.042 174.900 0.050 0.000 1.010 112 G CA 0.281 45.489 45.100 0.180 0.000 0.736 112 G HN 1.431 nan 8.290 nan 0.000 0.513 113 A N -1.208 121.574 122.820 -0.064 0.000 2.469 113 A HA 0.892 5.213 4.320 0.001 0.000 0.299 113 A C 0.249 177.756 177.584 -0.129 0.000 1.098 113 A CA 0.324 52.321 52.037 -0.068 0.000 0.737 113 A CB 1.069 20.043 19.000 -0.043 0.000 1.312 113 A HN 0.718 nan 8.150 nan 0.000 0.414 114 T N 1.549 116.032 114.554 -0.118 0.000 2.930 114 T HA 0.478 4.829 4.350 0.001 0.000 0.306 114 T C 0.339 174.909 174.700 -0.217 0.000 1.045 114 T CA 0.854 62.860 62.100 -0.156 0.000 1.134 114 T CB 0.661 69.457 68.868 -0.120 0.000 0.961 114 T HN 1.194 nan 8.240 nan 0.000 0.545 115 A N 3.575 126.249 122.820 -0.242 0.000 2.303 115 A HA 0.543 4.864 4.320 0.001 0.000 0.320 115 A C -0.141 177.224 177.584 -0.364 0.000 1.192 115 A CA -0.799 51.090 52.037 -0.248 0.000 0.821 115 A CB 0.622 19.518 19.000 -0.173 0.000 1.188 115 A HN 0.835 nan 8.150 nan 0.000 0.492 116 E N 2.237 122.190 120.200 -0.411 0.000 2.133 116 E HA 0.423 4.774 4.350 0.001 0.000 0.274 116 E C -0.908 175.603 176.600 -0.149 0.000 0.930 116 E CA -0.696 55.422 56.400 -0.470 0.000 0.770 116 E CB 1.454 30.807 29.700 -0.579 0.000 1.104 116 E HN 0.362 nan 8.360 nan 0.000 0.403 117 K N 2.872 123.266 120.400 -0.009 0.000 2.541 117 K HA 0.342 4.663 4.320 0.001 0.000 0.250 117 K C -0.779 175.940 176.600 0.197 0.000 0.950 117 K CA -0.643 55.693 56.287 0.082 0.000 0.805 117 K CB 2.508 35.052 32.500 0.073 0.000 1.166 117 K HN 0.399 nan 8.250 nan 0.000 0.430 118 R N 2.811 123.396 120.500 0.143 0.000 2.312 118 R HA 0.321 4.662 4.340 0.001 0.000 0.311 118 R C -0.610 175.793 176.300 0.172 0.000 1.004 118 R CA -0.045 56.121 56.100 0.109 0.000 0.902 118 R CB 0.584 30.923 30.300 0.066 0.000 1.073 118 R HN 0.930 nan 8.270 nan 0.000 0.457 119 H N 0.664 119.780 119.070 0.076 0.000 2.902 119 H HA 0.438 4.994 4.556 0.001 0.000 0.297 119 H C -1.433 173.930 175.328 0.059 0.000 1.406 119 H CA -1.169 54.916 56.048 0.061 0.000 1.134 119 H CB 0.883 30.667 29.762 0.036 0.000 1.833 119 H HN 0.405 nan 8.280 nan 0.000 0.527 125 H N 1.369 120.390 119.070 -0.081 0.000 2.767 125 H HA 0.432 4.989 4.556 0.001 0.000 0.316 125 H C 0.207 175.492 175.328 -0.071 0.000 1.059 125 H CA 0.175 56.180 56.048 -0.071 0.000 1.461 125 H CB 0.878 30.612 29.762 -0.046 0.000 1.475 125 H HN 0.355 nan 8.280 nan 0.000 0.531 126 V N 1.749 121.634 119.914 -0.048 0.000 3.181 126 V HA 0.553 4.673 4.120 0.001 0.000 0.308 126 V C -1.445 174.555 176.094 -0.155 0.000 1.214 126 V CA -1.177 61.064 62.300 -0.099 0.000 1.053 126 V CB 2.193 33.927 31.823 -0.148 0.000 1.069 126 V HN 0.475 nan 8.190 nan 0.000 0.441 127 L N 1.601 122.789 121.223 -0.058 0.000 2.356 127 L HA 0.862 5.202 4.340 0.001 0.000 0.277 127 L C -0.255 176.698 176.870 0.137 0.000 0.996 127 L CA 0.184 55.051 54.840 0.045 0.000 0.822 127 L CB 1.801 43.912 42.059 0.087 0.000 1.256 127 L HN 0.900 nan 8.230 nan 0.000 0.413 128 S N 4.699 120.553 115.700 0.257 0.000 2.473 128 S HA 0.686 5.156 4.470 0.001 0.000 0.307 128 S C -1.092 173.746 174.600 0.396 0.000 1.094 128 S CA -0.223 58.170 58.200 0.321 0.000 1.070 128 S CB 0.766 64.198 63.200 0.386 0.000 1.019 128 S HN 0.374 nan 8.310 nan 0.000 0.480 129 F N 2.526 122.494 119.950 0.030 0.000 2.444 129 F HA 0.555 5.083 4.527 0.001 0.000 0.342 129 F C -0.077 175.708 175.800 -0.025 0.000 1.121 129 F CA -1.175 56.825 58.000 -0.000 0.000 0.997 129 F CB 1.039 40.038 39.000 -0.001 0.000 1.130 129 F HN 0.378 nan 8.300 nan 0.000 0.454 130 I N 5.045 125.625 120.570 0.016 0.000 2.359 130 I HA 0.312 4.483 4.170 0.001 0.000 0.284 130 I C -0.967 175.103 176.117 -0.078 0.000 1.018 130 I CA -0.701 60.565 61.300 -0.056 0.000 1.173 130 I CB 1.144 39.056 38.000 -0.147 0.000 1.326 130 I HN 0.119 nan 8.210 nan 0.000 0.462 131 V N 8.325 128.220 119.914 -0.033 0.000 2.350 131 V HA 0.309 4.430 4.120 0.001 0.000 0.276 131 V C -2.241 173.771 176.094 -0.136 0.000 1.028 131 V CA -1.933 60.333 62.300 -0.056 0.000 0.860 131 V CB 1.056 32.895 31.823 0.027 0.000 0.990 131 V HN 0.504 nan 8.190 nan 0.000 0.453 132 P HA 0.216 nan 4.420 nan 0.000 0.271 132 P C -0.572 176.565 177.300 -0.271 0.000 1.216 132 P CA -0.038 62.756 63.100 -0.510 0.000 0.771 132 P CB 0.505 31.502 31.700 -1.171 0.000 0.864 133 L N 2.681 123.842 121.223 -0.103 0.000 2.259 133 L HA 0.436 4.777 4.340 0.001 0.000 0.288 133 L C 0.795 177.839 176.870 0.290 0.000 1.051 133 L CA -0.863 54.021 54.840 0.073 0.000 0.824 133 L CB 0.527 42.608 42.059 0.036 0.000 1.206 133 L HN 0.378 nan 8.230 nan 0.000 0.429 134 A N 2.721 125.757 122.820 0.360 0.000 2.511 134 A HA -0.000 4.321 4.320 0.001 0.000 0.242 134 A C 0.522 178.167 177.584 0.101 0.000 1.069 134 A CA -0.172 52.056 52.037 0.317 0.000 0.763 134 A CB -0.058 19.056 19.000 0.191 0.000 1.001 134 A HN 0.747 nan 8.150 nan 0.000 0.498 135 N N 2.340 121.042 118.700 0.003 0.000 2.895 135 N HA 0.086 4.827 4.740 0.001 0.000 0.277 135 N C -0.094 175.404 175.510 -0.019 0.000 1.185 135 N CA 0.096 53.130 53.050 -0.028 0.000 1.106 135 N CB -0.350 38.108 38.487 -0.048 0.000 1.422 135 N HN 0.686 nan 8.380 nan 0.000 0.521 136 E N 0.136 120.339 120.200 0.004 0.000 2.425 136 E HA -0.031 4.320 4.350 0.001 0.000 0.258 136 E C 1.138 177.746 176.600 0.014 0.000 1.151 136 E CA -0.402 56.003 56.400 0.008 0.000 0.958 136 E CB 0.960 30.672 29.700 0.020 0.000 0.968 136 E HN 0.122 nan 8.360 nan 0.000 0.451 137 V N 2.316 122.236 119.914 0.010 0.000 2.380 137 V HA -0.325 3.796 4.120 0.001 0.000 0.251 137 V C 2.355 178.464 176.094 0.025 0.000 1.063 137 V CA 2.571 64.879 62.300 0.014 0.000 1.055 137 V CB -0.873 30.955 31.823 0.009 0.000 0.657 137 V HN 0.676 nan 8.190 nan 0.000 0.455 138 R N -0.187 120.329 120.500 0.028 0.000 2.148 138 R HA -0.131 4.209 4.340 0.001 0.000 0.227 138 R C 2.075 178.408 176.300 0.054 0.000 1.103 138 R CA 1.909 58.029 56.100 0.034 0.000 0.983 138 R CB -1.215 29.104 30.300 0.031 0.000 0.874 138 R HN 0.519 nan 8.270 nan 0.000 0.451 139 C N 0.996 120.336 119.300 0.066 0.000 2.464 139 C HA 0.087 4.548 4.460 0.001 0.000 0.278 139 C C 2.262 177.347 174.990 0.158 0.000 1.375 139 C CA 0.066 59.158 59.018 0.123 0.000 1.761 139 C CB -0.601 27.190 27.740 0.085 0.000 1.944 139 C HN 0.546 nan 8.230 nan 0.000 0.509 140 Q N 1.333 121.190 119.800 0.094 0.000 2.443 140 Q HA -0.129 4.212 4.340 0.001 0.000 0.213 140 Q C 2.113 178.147 176.000 0.056 0.000 0.982 140 Q CA 1.168 57.019 55.803 0.080 0.000 0.894 140 Q CB -0.163 28.600 28.738 0.042 0.000 0.947 140 Q HN 0.683 nan 8.270 nan 0.000 0.480 141 S N -0.575 115.154 115.700 0.047 0.000 2.423 141 S HA -0.101 4.370 4.470 0.001 0.000 0.231 141 S C 1.480 176.076 174.600 -0.007 0.000 1.014 141 S CA 0.837 59.049 58.200 0.019 0.000 0.965 141 S CB 0.190 63.401 63.200 0.017 0.000 0.785 141 S HN 0.491 nan 8.310 nan 0.000 0.495 142 C N 0.308 119.595 119.300 -0.021 0.000 3.642 142 C HA 0.377 4.837 4.460 0.001 0.000 0.305 142 C C 0.169 174.969 174.990 -0.318 0.000 1.492 142 C CA -0.640 58.285 59.018 -0.154 0.000 1.809 142 C CB -0.580 27.038 27.740 -0.204 0.000 2.639 142 C HN 0.479 nan 8.230 nan 0.000 0.672 143 H N 2.022 121.100 119.070 0.012 0.000 2.609 143 H HA 0.274 4.831 4.556 0.001 0.000 0.344 143 H C -0.504 174.830 175.328 0.009 0.000 1.040 143 H CA -0.144 55.913 56.048 0.015 0.000 1.216 143 H CB 1.212 30.988 29.762 0.023 0.000 1.529 143 H HN 0.497 nan 8.280 nan 0.000 0.519 144 E N 2.359 122.621 120.200 0.102 0.000 2.694 144 E HA -0.130 4.221 4.350 0.001 0.000 0.250 144 E C 1.053 177.685 176.600 0.053 0.000 0.963 144 E CA 0.029 56.464 56.400 0.057 0.000 0.949 144 E CB 0.511 30.236 29.700 0.042 0.000 0.911 144 E HN 0.647 nan 8.360 nan 0.000 0.500 145 Q N 2.978 122.797 119.800 0.032 0.000 2.508 145 Q HA -0.129 4.212 4.340 0.001 0.000 0.214 145 Q C 1.408 177.405 176.000 -0.005 0.000 0.979 145 Q CA 1.216 57.026 55.803 0.013 0.000 0.911 145 Q CB -0.114 28.628 28.738 0.007 0.000 0.969 145 Q HN 0.757 nan 8.270 nan 0.000 0.504 146 G N 0.994 109.795 108.800 0.001 0.000 2.572 146 G HA2 0.171 4.132 3.960 0.001 0.000 0.216 146 G HA3 0.171 4.132 3.960 0.001 0.000 0.216 146 G C 0.444 175.331 174.900 -0.022 0.000 1.133 146 G CA 0.265 45.359 45.100 -0.010 0.000 0.791 146 G HN 0.509 nan 8.290 nan 0.000 0.538 147 A N 0.053 122.864 122.820 -0.015 0.000 2.301 147 A HA 0.612 4.933 4.320 0.001 0.000 0.298 147 A C 1.292 178.813 177.584 -0.104 0.000 1.185 147 A CA -0.515 51.505 52.037 -0.029 0.000 0.830 147 A CB 0.878 19.890 19.000 0.020 0.000 1.112 147 A HN 0.251 nan 8.150 nan 0.000 0.508 148 R N 1.317 121.690 120.500 -0.211 0.000 2.090 148 R HA 0.029 4.370 4.340 0.001 0.000 0.228 148 R C -0.755 175.162 176.300 -0.637 0.000 1.110 148 R CA 1.187 56.994 56.100 -0.489 0.000 0.973 148 R CB -0.029 29.838 30.300 -0.722 0.000 0.869 148 R HN 0.610 nan 8.270 nan 0.000 0.440 149 F N -0.793 119.148 119.950 -0.017 0.000 2.563 149 F HA 0.360 4.888 4.527 0.001 0.000 0.316 149 F C 0.514 176.283 175.800 -0.051 0.000 1.076 149 F CA -1.221 56.760 58.000 -0.032 0.000 0.921 149 F CB 1.679 40.667 39.000 -0.021 0.000 1.209 149 F HN -0.206 nan 8.300 nan 0.000 0.462 150 N N 0.425 119.187 118.700 0.104 0.000 2.254 150 N HA 0.380 5.121 4.740 0.001 0.000 0.190 150 N C 0.532 176.044 175.510 0.003 0.000 1.107 150 N CA 0.575 53.586 53.050 -0.066 0.000 0.869 150 N CB 1.213 39.459 38.487 -0.402 0.000 0.983 150 N HN 0.874 nan 8.380 nan 0.000 0.487 151 G N -0.705 108.134 108.800 0.064 0.000 2.368 151 G HA2 0.517 4.478 3.960 0.001 0.000 0.269 151 G HA3 0.517 4.478 3.960 0.001 0.000 0.269 151 G C -1.980 172.925 174.900 0.009 0.000 1.291 151 G CA -0.097 45.036 45.100 0.056 0.000 0.903 151 G HN 0.286 nan 8.290 nan 0.000 0.483 152 A N -0.800 122.044 122.820 0.040 0.000 2.566 152 A HA 0.864 5.185 4.320 0.001 0.000 0.292 152 A C -0.826 176.807 177.584 0.081 0.000 1.112 152 A CA -0.413 51.615 52.037 -0.014 0.000 0.707 152 A CB 2.073 21.007 19.000 -0.111 0.000 1.302 152 A HN 1.396 nan 8.150 nan 0.000 0.409 153 M N 1.880 121.507 119.600 0.045 0.000 2.311 153 M HA 0.547 5.028 4.480 0.001 0.000 0.325 153 M C -2.130 174.221 176.300 0.085 0.000 1.061 153 M CA -0.962 54.394 55.300 0.092 0.000 0.957 153 M CB 1.167 33.804 32.600 0.062 0.000 1.646 153 M HN 0.766 nan 8.290 nan 0.000 0.434 154 L N 6.977 128.284 121.223 0.141 0.000 2.280 154 L HA 0.608 4.949 4.340 0.001 0.000 0.287 154 L C -1.950 174.992 176.870 0.121 0.000 1.023 154 L CA -0.426 54.486 54.840 0.120 0.000 0.819 154 L CB 1.272 43.431 42.059 0.168 0.000 1.212 154 L HN 0.721 nan 8.230 nan 0.000 0.420 155 L N 4.872 126.167 121.223 0.119 0.000 2.341 155 L HA 0.762 5.103 4.340 0.001 0.000 0.278 155 L C -0.671 176.252 176.870 0.088 0.000 1.005 155 L CA 0.290 55.176 54.840 0.077 0.000 0.818 155 L CB 2.117 44.191 42.059 0.025 0.000 1.259 155 L HN 0.715 nan 8.230 nan 0.000 0.418 156 T N 2.995 117.584 114.554 0.058 0.000 2.879 156 T HA 0.683 5.034 4.350 0.001 0.000 0.290 156 T C -0.435 174.269 174.700 0.007 0.000 0.993 156 T CA -0.453 61.686 62.100 0.064 0.000 0.975 156 T CB 1.456 70.388 68.868 0.106 0.000 0.981 156 T HN 0.786 nan 8.240 nan 0.000 0.439 157 T N -0.642 113.904 114.554 -0.014 0.000 2.930 157 T HA 0.733 5.083 4.350 0.001 0.000 0.290 157 T C -0.075 174.620 174.700 -0.008 0.000 1.052 157 T CA -0.909 61.169 62.100 -0.037 0.000 1.017 157 T CB 1.831 70.652 68.868 -0.078 0.000 1.137 157 T HN 0.394 nan 8.240 nan 0.000 0.511 158 S N 0.249 115.946 115.700 -0.005 0.000 2.499 158 S HA 0.453 4.924 4.470 0.001 0.000 0.279 158 S C 0.433 175.057 174.600 0.041 0.000 1.219 158 S CA -0.942 57.289 58.200 0.051 0.000 1.062 158 S CB -0.273 62.960 63.200 0.056 0.000 0.978 158 S HN 0.647 nan 8.310 nan 0.000 0.489 159 L N 3.232 124.495 121.223 0.067 0.000 2.808 159 L HA 0.404 4.745 4.340 0.001 0.000 0.246 159 L C 0.365 177.281 176.870 0.076 0.000 1.153 159 L CA -0.007 54.860 54.840 0.045 0.000 0.956 159 L CB 0.192 42.271 42.059 0.034 0.000 1.270 159 L HN 0.517 nan 8.230 nan 0.000 0.528 160 E N 2.100 122.375 120.200 0.125 0.000 2.081 160 E HA 0.102 4.452 4.350 0.001 0.000 0.281 160 E C -0.397 176.272 176.600 0.115 0.000 0.986 160 E CA -0.168 56.312 56.400 0.134 0.000 0.796 160 E CB 1.437 31.222 29.700 0.141 0.000 1.085 160 E HN 0.148 nan 8.360 nan 0.000 0.398 161 E N 1.143 121.384 120.200 0.069 0.000 2.558 161 E HA 0.030 4.381 4.350 0.001 0.000 0.255 161 E C 0.902 177.543 176.600 0.069 0.000 0.968 161 E CA 0.992 57.420 56.400 0.047 0.000 0.939 161 E CB 0.129 29.843 29.700 0.023 0.000 0.921 161 E HN 0.749 nan 8.360 nan 0.000 0.477 162 G N 3.521 112.355 108.800 0.057 0.000 2.205 162 G HA2 -0.348 3.613 3.960 0.001 0.000 0.261 162 G HA3 -0.348 3.613 3.960 0.001 0.000 0.261 162 G C -0.338 174.628 174.900 0.111 0.000 0.980 162 G CA 0.529 45.666 45.100 0.063 0.000 0.632 162 G HN 0.634 nan 8.290 nan 0.000 0.533 163 Y N 0.937 121.232 120.300 -0.009 0.000 2.341 163 Y HA 0.597 5.148 4.550 0.001 0.000 0.340 163 Y C 0.455 176.348 175.900 -0.012 0.000 0.997 163 Y CA -0.860 57.234 58.100 -0.010 0.000 1.149 163 Y CB 1.440 39.894 38.460 -0.010 0.000 1.171 163 Y HN 0.581 nan 8.280 nan 0.000 0.494 164 A N 4.667 127.148 122.820 -0.565 0.000 2.585 164 A HA 0.627 4.948 4.320 0.001 0.000 0.281 164 A C 0.629 177.864 177.584 -0.581 0.000 0.945 164 A CA 0.133 51.871 52.037 -0.498 0.000 1.031 164 A CB -0.751 18.116 19.000 -0.221 0.000 1.221 164 A HN 1.668 nan 8.150 nan 0.000 0.496 165 G N 0.000 108.149 108.800 -1.085 0.000 5.446 165 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 165 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 165 G CA 0.000 44.798 45.100 -0.504 0.000 0.502 165 G HN 0.000 nan 8.290 nan 0.000 0.925