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 3bbo_1_K DATA FIRST_RESID 67 DATA SEQUENCE APKPGKAKKV IGVIKLALEA GKATPAPPVG PALGSKGVNI MAFCKDYNAR DATA SEQUENCE TADKPGFVIP VEITVFDDKS FTFILKTPPA SVLLLKASGA EKGSKDPQME DATA SEQUENCE KVGKITIDQL RGIATEKLPD LNCTTIESAM RIIAGTAANM GIDID 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 67 A HA 0.000 nan 4.320 nan 0.000 0.244 67 A C 0.000 177.587 177.584 0.005 0.000 1.274 67 A CA 0.000 52.040 52.037 0.005 0.000 0.836 67 A CB 0.000 19.003 19.000 0.006 0.000 0.831 68 P HA -0.009 nan 4.420 nan 0.000 0.233 68 P C 0.248 177.550 177.300 0.005 0.000 1.167 68 P CA 0.824 63.927 63.100 0.004 0.000 0.770 68 P CB 0.310 32.012 31.700 0.004 0.000 0.837 69 K N 1.434 121.838 120.400 0.006 0.000 2.419 69 K HA 0.377 4.696 4.320 -0.000 0.000 0.244 69 K C -2.347 174.258 176.600 0.007 0.000 1.045 69 K CA -1.950 54.340 56.287 0.006 0.000 1.004 69 K CB 0.634 33.138 32.500 0.007 0.000 1.376 69 K HN -0.101 nan 8.250 nan 0.000 0.460 70 P HA 0.072 nan 4.420 nan 0.000 0.269 70 P C 0.447 177.752 177.300 0.008 0.000 1.211 70 P CA 0.354 63.458 63.100 0.007 0.000 0.781 70 P CB 0.742 32.445 31.700 0.006 0.000 0.877 71 G N -0.446 108.360 108.800 0.009 0.000 3.246 71 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 71 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 71 G C -0.241 174.666 174.900 0.012 0.000 0.978 71 G CA -0.539 44.568 45.100 0.011 0.000 0.825 71 G HN 0.428 nan 8.290 nan 0.000 0.546 72 K N 2.028 122.435 120.400 0.011 0.000 2.315 72 K HA 0.590 4.910 4.320 -0.000 0.000 0.281 72 K C 0.471 177.078 176.600 0.012 0.000 1.086 72 K CA 0.851 57.145 56.287 0.011 0.000 1.042 72 K CB 0.834 33.339 32.500 0.010 0.000 0.949 72 K HN 0.635 nan 8.250 nan 0.000 0.450 73 A N 3.206 126.034 122.820 0.014 0.000 2.726 73 A HA 0.482 4.802 4.320 -0.000 0.000 0.248 73 A C -0.690 176.904 177.584 0.018 0.000 1.249 73 A CA -0.812 51.234 52.037 0.016 0.000 0.846 73 A CB 0.571 19.582 19.000 0.018 0.000 1.391 73 A HN 0.587 nan 8.150 nan 0.000 0.497 74 K N 0.310 120.723 120.400 0.021 0.000 2.382 74 K HA 0.416 4.736 4.320 -0.000 0.000 0.275 74 K C -0.675 175.940 176.600 0.025 0.000 1.009 74 K CA -0.008 56.293 56.287 0.023 0.000 0.970 74 K CB 0.408 32.924 32.500 0.027 0.000 0.934 74 K HN 0.358 nan 8.250 nan 0.000 0.479 75 K N 1.036 121.449 120.400 0.022 0.000 2.283 75 K HA 0.324 4.644 4.320 -0.000 0.000 0.257 75 K C -0.783 175.828 176.600 0.019 0.000 1.066 75 K CA -1.168 55.132 56.287 0.021 0.000 0.891 75 K CB 1.638 34.148 32.500 0.016 0.000 1.438 75 K HN 0.474 nan 8.250 nan 0.000 0.464 76 V N 1.380 121.303 119.914 0.014 0.000 5.406 76 V HA -0.189 3.931 4.120 -0.000 0.000 0.323 76 V C 0.228 176.331 176.094 0.014 0.000 0.668 76 V CA 1.123 63.429 62.300 0.010 0.000 1.227 76 V CB -1.911 29.917 31.823 0.008 0.000 1.455 76 V HN 0.792 nan 8.190 nan 0.000 0.456 77 I N 0.253 120.829 120.570 0.011 0.000 3.336 77 I HA 0.659 4.829 4.170 -0.000 0.000 0.323 77 I C 0.820 176.934 176.117 -0.005 0.000 1.520 77 I CA -0.055 61.256 61.300 0.019 0.000 0.959 77 I CB 1.155 39.182 38.000 0.045 0.000 1.463 77 I HN 1.128 nan 8.210 nan 0.000 0.571 78 G N 1.913 110.702 108.800 -0.018 0.000 2.417 78 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.291 78 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.291 78 G C -0.540 174.320 174.900 -0.066 0.000 1.094 78 G CA 0.262 45.338 45.100 -0.040 0.000 1.146 78 G HN 0.597 nan 8.290 nan 0.000 0.519 79 V N 2.389 122.271 119.914 -0.054 0.000 2.547 79 V HA 0.829 4.949 4.120 -0.000 0.000 0.299 79 V C 0.049 176.105 176.094 -0.063 0.000 1.040 79 V CA -1.319 60.942 62.300 -0.064 0.000 0.913 79 V CB 1.495 33.297 31.823 -0.036 0.000 0.992 79 V HN 0.380 nan 8.190 nan 0.000 0.449 80 I N 5.712 126.233 120.570 -0.083 0.000 2.509 80 I HA 0.563 4.733 4.170 -0.000 0.000 0.293 80 I C -0.291 175.783 176.117 -0.071 0.000 1.020 80 I CA -0.591 60.658 61.300 -0.085 0.000 1.088 80 I CB 1.691 39.617 38.000 -0.124 0.000 1.267 80 I HN 0.667 nan 8.210 nan 0.000 0.430 81 K N 5.623 125.994 120.400 -0.049 0.000 2.345 81 K HA 0.723 5.043 4.320 -0.000 0.000 0.255 81 K C -1.553 175.031 176.600 -0.028 0.000 0.934 81 K CA -0.431 55.841 56.287 -0.025 0.000 0.801 81 K CB 1.754 34.253 32.500 -0.001 0.000 1.137 81 K HN 0.342 nan 8.250 nan 0.000 0.424 82 L N 1.699 122.909 121.223 -0.022 0.000 2.242 82 L HA 0.719 5.059 4.340 -0.000 0.000 0.261 82 L C -0.407 176.470 176.870 0.012 0.000 1.052 82 L CA -0.683 54.145 54.840 -0.020 0.000 0.972 82 L CB 1.473 43.502 42.059 -0.050 0.000 1.562 82 L HN 0.758 nan 8.230 nan 0.000 0.509 83 A N 0.289 123.117 122.820 0.013 0.000 3.415 83 A HA 0.549 4.869 4.320 -0.000 0.000 0.244 83 A C -0.592 177.014 177.584 0.036 0.000 0.988 83 A CA -0.347 51.710 52.037 0.034 0.000 0.991 83 A CB -0.410 18.609 19.000 0.032 0.000 1.240 83 A HN 0.436 nan 8.150 nan 0.000 0.541 84 L N 0.043 121.291 121.223 0.041 0.000 2.476 84 L HA 0.371 4.711 4.340 -0.000 0.000 0.255 84 L C 0.851 177.793 176.870 0.120 0.000 1.218 84 L CA -0.230 54.644 54.840 0.056 0.000 0.819 84 L CB 0.573 42.606 42.059 -0.044 0.000 1.119 84 L HN 0.634 nan 8.230 nan 0.000 0.485 85 E N 0.278 120.545 120.200 0.111 0.000 2.222 85 E HA 0.427 4.777 4.350 -0.000 0.000 0.272 85 E C -0.768 175.836 176.600 0.006 0.000 0.982 85 E CA -0.999 55.415 56.400 0.023 0.000 0.842 85 E CB 1.715 31.421 29.700 0.009 0.000 1.144 85 E HN 0.630 nan 8.360 nan 0.000 0.397 86 A N 2.632 125.327 122.820 -0.208 0.000 2.535 86 A HA 0.381 4.701 4.320 -0.000 0.000 0.290 86 A C 0.943 178.422 177.584 -0.174 0.000 1.270 86 A CA 0.844 52.689 52.037 -0.320 0.000 0.937 86 A CB -1.225 17.561 19.000 -0.357 0.000 1.096 86 A HN 0.921 nan 8.150 nan 0.000 0.534 87 G N 1.712 110.420 108.800 -0.153 0.000 2.154 87 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.186 87 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.186 87 G C -0.172 174.732 174.900 0.007 0.000 1.000 87 G CA -0.059 45.002 45.100 -0.066 0.000 0.664 87 G HN 0.620 nan 8.290 nan 0.000 0.513 88 K N -0.024 120.419 120.400 0.072 0.000 2.616 88 K HA 0.800 5.120 4.320 -0.000 0.000 0.241 88 K C 0.334 176.981 176.600 0.078 0.000 0.961 88 K CA 0.011 56.336 56.287 0.063 0.000 0.942 88 K CB 1.301 33.828 32.500 0.045 0.000 1.153 88 K HN 0.922 nan 8.250 nan 0.000 0.452 89 A N 0.812 123.649 122.820 0.029 0.000 2.577 89 A HA -0.038 4.282 4.320 -0.000 0.000 0.195 89 A C 1.275 178.845 177.584 -0.023 0.000 1.407 89 A CA 0.429 52.449 52.037 -0.027 0.000 1.056 89 A CB -0.180 18.740 19.000 -0.133 0.000 1.165 89 A HN 0.501 nan 8.150 nan 0.000 0.472 90 T N -1.198 113.350 114.554 -0.010 0.000 2.857 90 T HA 0.136 4.485 4.350 -0.000 0.000 0.266 90 T C -0.803 173.892 174.700 -0.009 0.000 1.048 90 T CA 0.607 62.701 62.100 -0.010 0.000 1.139 90 T CB -1.671 67.193 68.868 -0.006 0.000 0.874 90 T HN 0.284 nan 8.240 nan 0.000 0.455 91 P HA 0.328 nan 4.420 nan 0.000 0.267 91 P C 0.713 178.005 177.300 -0.012 0.000 1.195 91 P CA 0.300 63.395 63.100 -0.008 0.000 0.773 91 P CB 0.431 32.128 31.700 -0.006 0.000 0.837 92 A N 4.427 127.239 122.820 -0.013 0.000 1.871 92 A HA 0.059 4.379 4.320 -0.000 0.000 0.211 92 A C -0.490 177.082 177.584 -0.020 0.000 1.207 92 A CA 1.088 53.114 52.037 -0.018 0.000 0.620 92 A CB -2.051 16.939 19.000 -0.016 0.000 0.860 92 A HN 0.436 nan 8.150 nan 0.000 0.450 93 P HA -0.119 nan 4.420 nan 0.000 0.215 93 P C -1.442 175.845 177.300 -0.020 0.000 1.157 93 P CA 1.757 64.847 63.100 -0.017 0.000 0.874 93 P CB -0.857 30.835 31.700 -0.013 0.000 0.790 94 P HA -0.090 nan 4.420 nan 0.000 0.197 94 P C 1.511 178.793 177.300 -0.030 0.000 1.076 94 P CA 0.808 63.895 63.100 -0.021 0.000 0.876 94 P CB -0.721 30.970 31.700 -0.015 0.000 0.705 95 V N -0.025 119.870 119.914 -0.031 0.000 2.688 95 V HA -0.205 3.915 4.120 -0.000 0.000 0.256 95 V C 2.391 178.453 176.094 -0.054 0.000 1.084 95 V CA 2.174 64.449 62.300 -0.041 0.000 1.103 95 V CB -2.079 29.732 31.823 -0.019 0.000 0.688 95 V HN 0.329 nan 8.190 nan 0.000 0.480 96 G N 1.104 109.878 108.800 -0.044 0.000 2.838 96 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 96 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 96 G C -0.133 174.731 174.900 -0.059 0.000 1.327 96 G CA 1.424 46.495 45.100 -0.048 0.000 0.802 96 G HN 0.501 nan 8.290 nan 0.000 0.658 97 P HA 0.048 nan 4.420 nan 0.000 0.218 97 P C 0.826 178.085 177.300 -0.068 0.000 1.146 97 P CA 1.351 64.419 63.100 -0.053 0.000 0.813 97 P CB -0.144 31.531 31.700 -0.042 0.000 0.778 98 A N 1.305 124.079 122.820 -0.076 0.000 2.477 98 A HA 0.239 4.559 4.320 -0.000 0.000 0.246 98 A C 0.996 178.499 177.584 -0.134 0.000 1.078 98 A CA -0.274 51.705 52.037 -0.098 0.000 0.770 98 A CB -0.654 18.288 19.000 -0.098 0.000 1.011 98 A HN 0.386 nan 8.150 nan 0.000 0.494 99 L N 0.927 122.062 121.223 -0.148 0.000 4.204 99 L HA -0.266 4.074 4.340 -0.000 0.000 0.486 99 L C 0.696 177.455 176.870 -0.184 0.000 1.072 99 L CA 1.431 56.161 54.840 -0.183 0.000 0.798 99 L CB -2.592 39.310 42.059 -0.261 0.000 1.766 99 L HN 0.873 nan 8.230 nan 0.000 0.877 100 G N 0.250 108.968 108.800 -0.136 0.000 2.545 100 G HA2 0.024 3.983 3.960 -0.000 0.000 0.212 100 G HA3 0.024 3.983 3.960 -0.000 0.000 0.212 100 G C 1.227 176.065 174.900 -0.104 0.000 1.144 100 G CA 0.649 45.676 45.100 -0.122 0.000 0.813 100 G HN 0.730 nan 8.290 nan 0.000 0.531 101 S N -0.047 115.599 115.700 -0.090 0.000 2.577 101 S HA 0.274 4.744 4.470 -0.000 0.000 0.219 101 S C 1.696 176.250 174.600 -0.076 0.000 0.962 101 S CA -0.156 58.001 58.200 -0.072 0.000 0.921 101 S CB 0.290 63.456 63.200 -0.057 0.000 0.789 101 S HN 0.060 nan 8.310 nan 0.000 0.497 102 K N 1.663 122.003 120.400 -0.100 0.000 2.005 102 K HA 0.277 4.596 4.320 -0.000 0.000 0.206 102 K C 1.752 178.294 176.600 -0.095 0.000 1.044 102 K CA 1.531 57.757 56.287 -0.102 0.000 0.942 102 K CB -0.700 31.719 32.500 -0.135 0.000 0.727 102 K HN 0.530 nan 8.250 nan 0.000 0.439 103 G N -0.054 108.672 108.800 -0.123 0.000 3.953 103 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.175 103 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.175 103 G C -0.281 174.531 174.900 -0.148 0.000 0.875 103 G CA 0.040 45.079 45.100 -0.101 0.000 0.908 103 G HN 0.124 nan 8.290 nan 0.000 0.367 104 V N 2.212 121.973 119.914 -0.255 0.000 2.763 104 V HA 0.343 4.463 4.120 -0.000 0.000 0.306 104 V C 0.456 176.331 176.094 -0.365 0.000 1.059 104 V CA -0.038 61.992 62.300 -0.451 0.000 1.138 104 V CB 1.091 32.437 31.823 -0.796 0.000 0.940 104 V HN 0.444 nan 8.190 nan 0.000 0.489 105 N N 5.357 123.852 118.700 -0.342 0.000 2.458 105 N HA 0.152 4.892 4.740 -0.000 0.000 0.270 105 N C 1.002 176.393 175.510 -0.198 0.000 1.102 105 N CA -0.942 51.990 53.050 -0.195 0.000 0.967 105 N CB 0.772 39.202 38.487 -0.095 0.000 1.078 105 N HN 0.673 nan 8.380 nan 0.000 0.471 106 I N 3.545 124.035 120.570 -0.133 0.000 2.335 106 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 106 I C 2.141 178.236 176.117 -0.036 0.000 1.129 106 I CA 1.099 62.346 61.300 -0.087 0.000 1.402 106 I CB -0.801 37.160 38.000 -0.065 0.000 1.069 106 I HN 0.784 nan 8.210 nan 0.000 0.424 107 M N 0.416 119.999 119.600 -0.028 0.000 2.108 107 M HA -0.103 4.377 4.480 -0.000 0.000 0.261 107 M C 1.580 177.901 176.300 0.034 0.000 1.066 107 M CA 1.190 56.491 55.300 0.003 0.000 1.107 107 M CB -1.282 31.322 32.600 0.007 0.000 1.356 107 M HN 0.201 nan 8.290 nan 0.000 0.406 108 A N -1.249 121.600 122.820 0.049 0.000 2.336 108 A HA 0.395 4.715 4.320 -0.000 0.000 0.278 108 A C 0.964 178.688 177.584 0.233 0.000 1.371 108 A CA 0.073 52.205 52.037 0.159 0.000 0.842 108 A CB -0.202 18.956 19.000 0.263 0.000 1.363 108 A HN 0.545 nan 8.150 nan 0.000 0.517 109 F N -2.345 117.746 119.950 0.234 0.000 2.571 109 F HA -0.388 4.139 4.527 -0.000 0.000 0.671 109 F C 1.806 177.611 175.800 0.008 0.000 0.488 109 F CA 1.910 59.978 58.000 0.112 0.000 0.731 109 F CB -1.934 36.994 39.000 -0.121 0.000 1.619 109 F HN 0.509 nan 8.300 nan 0.000 0.262 110 C N 0.664 119.857 119.300 -0.180 0.000 2.393 110 C HA -0.235 4.225 4.460 -0.000 0.000 0.276 110 C C 2.581 177.496 174.990 -0.124 0.000 1.215 110 C CA 2.055 60.935 59.018 -0.230 0.000 1.743 110 C CB -1.324 26.373 27.740 -0.072 0.000 2.044 110 C HN 0.676 nan 8.230 nan 0.000 0.464 111 K N 1.233 121.613 120.400 -0.034 0.000 2.097 111 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 111 K C 1.381 177.989 176.600 0.013 0.000 1.049 111 K CA 1.698 57.985 56.287 0.000 0.000 0.933 111 K CB -0.493 32.026 32.500 0.033 0.000 0.717 111 K HN 0.483 nan 8.250 nan 0.000 0.442 112 D N -0.967 119.457 120.400 0.041 0.000 2.349 112 D HA -0.098 4.542 4.640 -0.000 0.000 0.224 112 D C 1.030 177.424 176.300 0.157 0.000 1.029 112 D CA 0.482 54.565 54.000 0.137 0.000 0.879 112 D CB 0.139 41.091 40.800 0.253 0.000 0.906 112 D HN 0.262 nan 8.370 nan 0.000 0.528 113 Y N 2.648 122.794 120.300 -0.257 0.000 2.239 113 Y HA -0.103 4.447 4.550 -0.000 0.000 0.293 113 Y C 1.776 177.586 175.900 -0.150 0.000 1.126 113 Y CA 1.316 59.217 58.100 -0.332 0.000 1.128 113 Y CB -0.346 37.595 38.460 -0.864 0.000 1.066 113 Y HN -0.081 nan 8.280 nan 0.000 0.516 114 N N 0.774 119.346 118.700 -0.213 0.000 2.520 114 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 114 N C 1.429 176.847 175.510 -0.152 0.000 1.068 114 N CA 1.145 54.054 53.050 -0.235 0.000 0.911 114 N CB -0.514 37.909 38.487 -0.107 0.000 0.961 114 N HN 0.353 nan 8.380 nan 0.000 0.446 115 A N 1.185 123.951 122.820 -0.089 0.000 1.874 115 A HA 0.071 4.391 4.320 -0.000 0.000 0.214 115 A C 2.275 179.833 177.584 -0.044 0.000 1.189 115 A CA 0.680 52.693 52.037 -0.040 0.000 0.615 115 A CB -0.270 18.734 19.000 0.007 0.000 0.830 115 A HN 0.251 nan 8.150 nan 0.000 0.443 116 R N -0.261 120.219 120.500 -0.034 0.000 2.153 116 R HA -0.040 4.300 4.340 -0.000 0.000 0.218 116 R C 1.851 178.101 176.300 -0.083 0.000 1.072 116 R CA 1.528 57.611 56.100 -0.029 0.000 0.990 116 R CB -0.427 29.889 30.300 0.027 0.000 0.889 116 R HN 0.665 nan 8.270 nan 0.000 0.452 117 T N -2.408 112.027 114.554 -0.198 0.000 3.129 117 T HA 0.229 4.579 4.350 -0.000 0.000 0.251 117 T C 1.607 176.210 174.700 -0.161 0.000 1.117 117 T CA 0.442 62.389 62.100 -0.254 0.000 1.034 117 T CB 0.516 69.046 68.868 -0.562 0.000 0.968 117 T HN 0.134 nan 8.240 nan 0.000 0.526 118 A N 1.717 124.472 122.820 -0.109 0.000 2.167 118 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 118 A C 1.941 179.512 177.584 -0.021 0.000 1.151 118 A CA 0.599 52.598 52.037 -0.062 0.000 0.735 118 A CB -0.317 18.653 19.000 -0.051 0.000 0.802 118 A HN 0.464 nan 8.150 nan 0.000 0.467 119 D N -0.794 119.600 120.400 -0.010 0.000 2.348 119 D HA -0.013 4.627 4.640 -0.000 0.000 0.216 119 D C 0.510 176.838 176.300 0.047 0.000 0.970 119 D CA 1.095 55.104 54.000 0.015 0.000 0.889 119 D CB 0.246 41.056 40.800 0.017 0.000 0.912 119 D HN 0.341 nan 8.370 nan 0.000 0.524 120 K N 0.480 120.929 120.400 0.080 0.000 3.204 120 K HA 0.136 4.456 4.320 -0.000 0.000 0.196 120 K C -2.928 173.806 176.600 0.223 0.000 1.229 120 K CA -1.035 55.349 56.287 0.162 0.000 0.820 120 K CB 0.886 33.531 32.500 0.243 0.000 1.130 120 K HN -0.186 nan 8.250 nan 0.000 0.569 121 P HA 0.344 nan 4.420 nan 0.000 0.281 121 P C 0.317 177.689 177.300 0.120 0.000 1.286 121 P CA 0.155 63.287 63.100 0.054 0.000 0.772 121 P CB 1.350 33.050 31.700 -0.001 0.000 0.862 122 G N 2.643 111.546 108.800 0.173 0.000 4.362 122 G HA2 0.097 4.057 3.960 -0.000 0.000 0.220 122 G HA3 0.097 4.057 3.960 -0.000 0.000 0.220 122 G C -0.428 174.648 174.900 0.293 0.000 0.795 122 G CA -0.337 44.879 45.100 0.193 0.000 0.920 122 G HN 0.539 nan 8.290 nan 0.000 0.715 123 F N 0.077 120.030 119.950 0.004 0.000 2.950 123 F HA 0.849 5.376 4.527 -0.000 0.000 0.327 123 F C -0.595 175.224 175.800 0.032 0.000 1.197 123 F CA -1.780 56.230 58.000 0.017 0.000 0.954 123 F CB 0.896 39.905 39.000 0.015 0.000 1.442 123 F HN 0.459 nan 8.300 nan 0.000 0.509 124 V N 1.116 120.967 119.914 -0.104 0.000 2.427 124 V HA 0.678 4.798 4.120 -0.000 0.000 0.286 124 V C -0.623 175.314 176.094 -0.263 0.000 1.034 124 V CA -0.707 61.487 62.300 -0.177 0.000 0.893 124 V CB 1.201 33.035 31.823 0.019 0.000 0.982 124 V HN 0.969 nan 8.190 nan 0.000 0.452 125 I N 5.645 126.062 120.570 -0.255 0.000 2.389 125 I HA 0.577 4.747 4.170 -0.000 0.000 0.288 125 I C -2.522 173.649 176.117 0.091 0.000 0.999 125 I CA -2.661 58.579 61.300 -0.099 0.000 1.129 125 I CB 2.584 40.465 38.000 -0.198 0.000 1.288 125 I HN 0.535 nan 8.210 nan 0.000 0.444 126 P HA -0.016 nan 4.420 nan 0.000 0.260 126 P C -0.830 176.569 177.300 0.164 0.000 1.207 126 P CA 0.232 63.404 63.100 0.120 0.000 0.780 126 P CB 0.487 32.249 31.700 0.103 0.000 0.789 127 V N 3.867 123.889 119.914 0.179 0.000 2.483 127 V HA 0.309 4.429 4.120 -0.000 0.000 0.295 127 V C -0.203 175.982 176.094 0.152 0.000 1.035 127 V CA -0.630 61.818 62.300 0.246 0.000 0.896 127 V CB 1.429 33.435 31.823 0.305 0.000 0.986 127 V HN 0.438 nan 8.190 nan 0.000 0.447 128 E N 6.693 127.001 120.200 0.180 0.000 2.102 128 E HA 0.383 4.733 4.350 -0.000 0.000 0.263 128 E C -1.208 175.453 176.600 0.102 0.000 0.894 128 E CA -0.720 55.741 56.400 0.102 0.000 0.746 128 E CB 1.073 30.826 29.700 0.089 0.000 1.129 128 E HN 0.605 nan 8.360 nan 0.000 0.416 129 I N 3.755 124.317 120.570 -0.013 0.000 2.331 129 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 129 I C 0.271 176.327 176.117 -0.100 0.000 0.998 129 I CA -0.297 60.958 61.300 -0.076 0.000 1.267 129 I CB 1.268 39.103 38.000 -0.275 0.000 1.386 129 I HN 0.450 nan 8.210 nan 0.000 0.476 130 T N 6.869 121.350 114.554 -0.122 0.000 2.930 130 T HA 0.514 4.864 4.350 -0.000 0.000 0.313 130 T C -0.253 174.125 174.700 -0.538 0.000 1.019 130 T CA -0.498 61.449 62.100 -0.255 0.000 1.004 130 T CB 0.417 69.164 68.868 -0.202 0.000 0.987 130 T HN 0.390 nan 8.240 nan 0.000 0.456 131 V N 3.527 123.180 119.914 -0.434 0.000 3.214 131 V HA 0.818 4.938 4.120 -0.000 0.000 0.306 131 V C -0.423 175.313 176.094 -0.597 0.000 1.078 131 V CA -0.316 61.714 62.300 -0.449 0.000 1.077 131 V CB 0.321 32.021 31.823 -0.205 0.000 1.121 131 V HN 0.703 nan 8.190 nan 0.000 0.468 132 F N -0.097 119.884 119.950 0.051 0.000 2.900 132 F HA 0.471 4.998 4.527 -0.000 0.000 0.375 132 F C 1.337 177.153 175.800 0.027 0.000 1.258 132 F CA -0.497 57.527 58.000 0.039 0.000 1.094 132 F CB 0.435 39.465 39.000 0.050 0.000 1.505 132 F HN 0.630 nan 8.300 nan 0.000 0.510 133 D N -0.927 119.634 120.400 0.267 0.000 2.349 133 D HA -0.010 4.630 4.640 -0.000 0.000 0.224 133 D C -0.266 176.103 176.300 0.115 0.000 1.029 133 D CA 0.646 54.727 54.000 0.135 0.000 0.879 133 D CB -0.071 40.785 40.800 0.093 0.000 0.906 133 D HN 0.300 nan 8.370 nan 0.000 0.528 134 D N 0.272 120.769 120.400 0.163 0.000 2.607 134 D HA 0.206 4.845 4.640 -0.000 0.000 0.253 134 D C 0.762 177.142 176.300 0.132 0.000 1.171 134 D CA -0.549 53.527 54.000 0.127 0.000 1.084 134 D CB 0.939 41.813 40.800 0.124 0.000 1.203 134 D HN -0.189 nan 8.370 nan 0.000 0.629 135 K N -0.028 120.449 120.400 0.127 0.000 2.352 135 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 135 K C 0.833 177.556 176.600 0.205 0.000 1.038 135 K CA -0.041 56.315 56.287 0.116 0.000 1.023 135 K CB 0.018 32.568 32.500 0.084 0.000 0.840 135 K HN 0.319 nan 8.250 nan 0.000 0.519 136 S N 0.558 116.424 115.700 0.276 0.000 2.617 136 S HA 0.497 4.967 4.470 -0.000 0.000 0.255 136 S C 0.063 175.010 174.600 0.578 0.000 1.318 136 S CA -0.612 57.832 58.200 0.406 0.000 0.978 136 S CB 0.112 63.483 63.200 0.285 0.000 0.961 136 S HN 0.216 nan 8.310 nan 0.000 0.582 137 F N -2.970 117.112 119.950 0.220 0.000 2.744 137 F HA 0.733 5.260 4.527 -0.000 0.000 0.311 137 F C -0.955 174.992 175.800 0.245 0.000 1.144 137 F CA -0.637 57.429 58.000 0.110 0.000 0.938 137 F CB 1.040 40.009 39.000 -0.052 0.000 1.292 137 F HN 0.906 nan 8.300 nan 0.000 0.444 138 T N 0.092 114.732 114.554 0.144 0.000 2.903 138 T HA 0.876 5.226 4.350 -0.000 0.000 0.299 138 T C -1.321 173.568 174.700 0.314 0.000 1.093 138 T CA -0.629 61.582 62.100 0.184 0.000 1.002 138 T CB 2.313 71.332 68.868 0.253 0.000 1.127 138 T HN 1.483 nan 8.240 nan 0.000 0.488 139 F N 0.251 120.222 119.950 0.035 0.000 2.645 139 F HA 0.862 5.389 4.527 -0.000 0.000 0.310 139 F C -1.726 174.130 175.800 0.094 0.000 1.102 139 F CA -2.144 55.908 58.000 0.088 0.000 0.952 139 F CB 1.253 40.369 39.000 0.193 0.000 1.326 139 F HN 0.835 nan 8.300 nan 0.000 0.456 140 I N 3.786 124.393 120.570 0.061 0.000 2.545 140 I HA 0.566 4.736 4.170 -0.000 0.000 0.292 140 I C -1.284 174.881 176.117 0.080 0.000 1.040 140 I CA -1.500 59.774 61.300 -0.044 0.000 1.068 140 I CB 2.019 40.019 38.000 -0.001 0.000 1.251 140 I HN 0.919 nan 8.210 nan 0.000 0.424 141 L N 5.167 126.410 121.223 0.034 0.000 2.290 141 L HA 0.583 4.923 4.340 -0.000 0.000 0.284 141 L C -0.732 176.190 176.870 0.086 0.000 1.078 141 L CA -0.527 54.376 54.840 0.106 0.000 0.815 141 L CB 0.836 42.938 42.059 0.073 0.000 1.162 141 L HN 0.594 nan 8.230 nan 0.000 0.435 142 K N 1.508 121.975 120.400 0.112 0.000 2.400 142 K HA 0.573 4.893 4.320 -0.000 0.000 0.249 142 K C -0.119 176.555 176.600 0.123 0.000 1.069 142 K CA -0.646 55.700 56.287 0.098 0.000 0.965 142 K CB 1.490 34.046 32.500 0.093 0.000 1.365 142 K HN 0.812 nan 8.250 nan 0.000 0.539 143 T N -0.075 114.548 114.554 0.116 0.000 2.922 143 T HA 0.362 4.712 4.350 -0.000 0.000 0.285 143 T C -2.375 172.430 174.700 0.174 0.000 1.005 143 T CA -1.922 60.264 62.100 0.143 0.000 1.061 143 T CB 1.177 70.098 68.868 0.089 0.000 1.007 143 T HN 0.261 nan 8.240 nan 0.000 0.502 144 P HA 0.266 nan 4.420 nan 0.000 0.272 144 P C -2.671 174.715 177.300 0.144 0.000 1.230 144 P CA -1.386 61.875 63.100 0.268 0.000 0.788 144 P CB -0.815 31.128 31.700 0.406 0.000 0.949 145 P HA -0.053 nan 4.420 nan 0.000 0.267 145 P C 0.600 177.936 177.300 0.059 0.000 1.201 145 P CA 0.470 63.619 63.100 0.081 0.000 0.775 145 P CB 0.017 31.763 31.700 0.076 0.000 0.854 146 A N 1.764 124.609 122.820 0.042 0.000 2.235 146 A HA -0.021 4.299 4.320 -0.000 0.000 0.208 146 A C 1.742 179.340 177.584 0.024 0.000 1.172 146 A CA 1.207 53.261 52.037 0.028 0.000 0.786 146 A CB -0.770 18.244 19.000 0.023 0.000 0.804 146 A HN 0.482 nan 8.150 nan 0.000 0.479 147 S N -1.354 114.365 115.700 0.032 0.000 2.452 147 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 147 S C 1.812 176.430 174.600 0.030 0.000 1.057 147 S CA 0.747 58.964 58.200 0.028 0.000 0.949 147 S CB -0.346 62.872 63.200 0.030 0.000 0.836 147 S HN 0.391 nan 8.310 nan 0.000 0.518 148 V N 2.926 122.867 119.914 0.045 0.000 2.490 148 V HA -0.092 4.028 4.120 -0.000 0.000 0.250 148 V C 1.784 177.896 176.094 0.030 0.000 1.061 148 V CA 1.516 63.847 62.300 0.052 0.000 1.064 148 V CB -0.572 31.307 31.823 0.093 0.000 0.670 148 V HN 0.441 nan 8.190 nan 0.000 0.461 149 L N -0.769 120.464 121.223 0.017 0.000 2.056 149 L HA -0.120 4.219 4.340 -0.000 0.000 0.207 149 L C 2.396 179.259 176.870 -0.012 0.000 1.078 149 L CA 1.515 56.346 54.840 -0.015 0.000 0.749 149 L CB -0.488 41.558 42.059 -0.021 0.000 0.901 149 L HN 0.300 nan 8.230 nan 0.000 0.433 150 L N -0.491 120.731 121.223 -0.001 0.000 2.275 150 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 150 L C 2.300 179.170 176.870 0.001 0.000 1.119 150 L CA 0.741 55.580 54.840 -0.001 0.000 0.790 150 L CB -0.298 41.764 42.059 0.004 0.000 0.919 150 L HN 0.310 nan 8.230 nan 0.000 0.443 151 L N -0.756 120.471 121.223 0.006 0.000 2.209 151 L HA -0.091 4.248 4.340 -0.000 0.000 0.207 151 L C 2.432 179.304 176.870 0.004 0.000 1.094 151 L CA 0.874 55.719 54.840 0.009 0.000 0.790 151 L CB -0.285 41.785 42.059 0.018 0.000 0.932 151 L HN 0.178 nan 8.230 nan 0.000 0.447 152 K N 0.468 120.866 120.400 -0.003 0.000 2.062 152 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 152 K C 2.252 178.842 176.600 -0.016 0.000 1.051 152 K CA 1.187 57.467 56.287 -0.012 0.000 0.941 152 K CB -0.172 32.310 32.500 -0.030 0.000 0.719 152 K HN 0.202 nan 8.250 nan 0.000 0.440 153 A N 0.808 123.616 122.820 -0.019 0.000 1.969 153 A HA -0.115 4.204 4.320 -0.000 0.000 0.218 153 A C 2.134 179.712 177.584 -0.010 0.000 1.169 153 A CA 1.760 53.786 52.037 -0.018 0.000 0.635 153 A CB -0.357 18.631 19.000 -0.019 0.000 0.810 153 A HN 0.231 nan 8.150 nan 0.000 0.445 154 S N -1.344 114.352 115.700 -0.006 0.000 2.501 154 S HA 0.313 4.782 4.470 -0.000 0.000 0.220 154 S C 1.226 175.826 174.600 -0.001 0.000 0.997 154 S CA 1.185 59.384 58.200 -0.003 0.000 0.919 154 S CB -0.480 62.720 63.200 -0.000 0.000 0.778 154 S HN 1.834 nan 8.310 nan 0.000 0.523 155 G N 0.956 109.755 108.800 -0.001 0.000 2.298 155 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.287 155 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.287 155 G C -0.085 174.817 174.900 0.004 0.000 1.075 155 G CA 0.233 45.333 45.100 0.001 0.000 0.960 155 G HN 1.074 nan 8.290 nan 0.000 0.502 156 A N -0.781 122.043 122.820 0.006 0.000 2.413 156 A HA 0.876 5.195 4.320 -0.000 0.000 0.307 156 A C 0.900 178.492 177.584 0.012 0.000 1.087 156 A CA -0.026 52.016 52.037 0.008 0.000 0.750 156 A CB 1.075 20.079 19.000 0.007 0.000 1.296 156 A HN 0.092 nan 8.150 nan 0.000 0.423 157 E N 0.927 121.135 120.200 0.013 0.000 2.021 157 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 157 E C 0.422 177.032 176.600 0.017 0.000 0.980 157 E CA 1.443 57.852 56.400 0.016 0.000 0.803 157 E CB -0.128 29.580 29.700 0.014 0.000 0.766 157 E HN 0.747 nan 8.360 nan 0.000 0.449 158 K N -0.429 119.980 120.400 0.014 0.000 2.346 158 K HA 0.631 4.951 4.320 -0.000 0.000 0.238 158 K C 0.581 177.188 176.600 0.012 0.000 1.039 158 K CA -0.731 55.565 56.287 0.015 0.000 0.861 158 K CB 1.580 34.088 32.500 0.013 0.000 1.278 158 K HN -0.040 nan 8.250 nan 0.000 0.460 159 G N 0.241 109.048 108.800 0.013 0.000 2.553 159 G HA2 0.246 4.206 3.960 -0.000 0.000 0.278 159 G HA3 0.246 4.206 3.960 -0.000 0.000 0.278 159 G C -0.318 174.588 174.900 0.009 0.000 1.349 159 G CA -0.571 44.535 45.100 0.011 0.000 1.037 159 G HN 0.737 nan 8.290 nan 0.000 0.508 160 S N -1.222 114.482 115.700 0.008 0.000 2.669 160 S HA 0.387 4.857 4.470 -0.000 0.000 0.270 160 S C 0.832 175.436 174.600 0.006 0.000 1.225 160 S CA -0.660 57.544 58.200 0.006 0.000 0.991 160 S CB 1.776 64.979 63.200 0.006 0.000 0.987 160 S HN 0.410 nan 8.310 nan 0.000 0.552 161 K N 0.189 120.592 120.400 0.005 0.000 2.211 161 K HA 0.218 4.538 4.320 -0.000 0.000 0.201 161 K C -0.473 176.130 176.600 0.005 0.000 1.052 161 K CA 0.748 57.038 56.287 0.005 0.000 0.973 161 K CB -0.168 32.335 32.500 0.005 0.000 0.766 161 K HN 0.652 nan 8.250 nan 0.000 0.466 162 D N 1.401 121.803 120.400 0.004 0.000 2.473 162 D HA 0.245 4.885 4.640 -0.000 0.000 0.253 162 D C -2.736 173.566 176.300 0.004 0.000 1.233 162 D CA -1.690 52.312 54.000 0.004 0.000 0.908 162 D CB 2.084 42.886 40.800 0.004 0.000 1.170 162 D HN -0.190 nan 8.370 nan 0.000 0.558 163 P HA -0.056 nan 4.420 nan 0.000 0.264 163 P C 0.517 177.819 177.300 0.004 0.000 1.183 163 P CA 0.663 63.766 63.100 0.004 0.000 0.763 163 P CB 0.728 32.431 31.700 0.005 0.000 0.807 164 Q N 0.110 119.912 119.800 0.004 0.000 2.384 164 Q HA -0.303 4.037 4.340 -0.000 0.000 0.179 164 Q C 1.468 177.470 176.000 0.003 0.000 2.853 164 Q CA 1.736 57.541 55.803 0.003 0.000 0.358 164 Q CB -1.756 26.984 28.738 0.003 0.000 0.345 164 Q HN 0.425 nan 8.270 nan 0.000 0.478 165 M N 0.221 119.823 119.600 0.003 0.000 2.108 165 M HA -0.033 4.447 4.480 -0.000 0.000 0.261 165 M C 0.330 176.632 176.300 0.003 0.000 1.066 165 M CA 1.653 56.955 55.300 0.003 0.000 1.107 165 M CB -0.449 32.153 32.600 0.003 0.000 1.356 165 M HN 0.132 nan 8.290 nan 0.000 0.406 166 E N 1.876 122.078 120.200 0.003 0.000 2.241 166 E HA 0.269 4.619 4.350 -0.000 0.000 0.263 166 E C -0.595 176.007 176.600 0.003 0.000 0.882 166 E CA -0.450 55.951 56.400 0.003 0.000 0.769 166 E CB 1.917 31.619 29.700 0.003 0.000 1.185 166 E HN 0.132 nan 8.360 nan 0.000 0.415 167 K N 1.453 121.855 120.400 0.003 0.000 2.138 167 K HA 0.346 4.665 4.320 -0.000 0.000 0.263 167 K C 0.244 176.846 176.600 0.003 0.000 0.965 167 K CA -0.702 55.587 56.287 0.003 0.000 0.868 167 K CB 2.075 34.577 32.500 0.002 0.000 1.083 167 K HN 0.287 nan 8.250 nan 0.000 0.443 168 V N 0.691 120.607 119.914 0.004 0.000 3.085 168 V HA 0.278 4.398 4.120 -0.000 0.000 0.245 168 V C 0.545 176.640 176.094 0.003 0.000 1.114 168 V CA 1.419 63.721 62.300 0.004 0.000 1.108 168 V CB 0.223 32.049 31.823 0.005 0.000 0.798 168 V HN 1.023 nan 8.190 nan 0.000 0.471 169 G N -0.573 108.229 108.800 0.003 0.000 2.600 169 G HA2 0.531 4.491 3.960 -0.000 0.000 0.293 169 G HA3 0.531 4.491 3.960 -0.000 0.000 0.293 169 G C -1.823 173.078 174.900 0.001 0.000 1.408 169 G CA -0.809 44.292 45.100 0.002 0.000 0.782 169 G HN 0.174 nan 8.290 nan 0.000 0.482 170 K N -0.396 120.004 120.400 -0.000 0.000 2.469 170 K HA 0.650 4.970 4.320 -0.000 0.000 0.254 170 K C -0.833 175.765 176.600 -0.002 0.000 0.939 170 K CA -0.745 55.542 56.287 -0.001 0.000 0.812 170 K CB 2.878 35.377 32.500 -0.001 0.000 1.301 170 K HN 0.660 nan 8.250 nan 0.000 0.433 171 I N -1.607 118.962 120.570 -0.002 0.000 2.608 171 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 171 I C 0.225 176.340 176.117 -0.004 0.000 1.049 171 I CA -0.774 60.524 61.300 -0.004 0.000 1.063 171 I CB 2.015 40.013 38.000 -0.005 0.000 1.248 171 I HN 0.611 nan 8.210 nan 0.000 0.424 172 T N 1.699 116.250 114.554 -0.005 0.000 2.754 172 T HA 0.325 4.675 4.350 -0.000 0.000 0.286 172 T C 1.307 176.004 174.700 -0.005 0.000 0.997 172 T CA -0.680 61.418 62.100 -0.005 0.000 0.982 172 T CB 1.124 69.989 68.868 -0.005 0.000 1.027 172 T HN 0.529 nan 8.240 nan 0.000 0.529 173 I N 0.828 121.395 120.570 -0.004 0.000 2.286 173 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 173 I C 2.135 178.248 176.117 -0.006 0.000 1.115 173 I CA 1.255 62.553 61.300 -0.004 0.000 1.392 173 I CB -1.354 36.644 38.000 -0.003 0.000 1.065 173 I HN 0.692 nan 8.210 nan 0.000 0.418 174 D N 0.570 120.966 120.400 -0.007 0.000 2.178 174 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 174 D C 2.171 178.465 176.300 -0.010 0.000 0.980 174 D CA 0.950 54.945 54.000 -0.008 0.000 0.842 174 D CB -0.005 40.790 40.800 -0.008 0.000 0.948 174 D HN 0.406 nan 8.370 nan 0.000 0.472 175 Q N 0.497 120.291 119.800 -0.010 0.000 1.990 175 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 175 Q C 2.451 178.443 176.000 -0.012 0.000 0.980 175 Q CA 0.491 56.286 55.803 -0.013 0.000 0.832 175 Q CB -0.819 27.911 28.738 -0.012 0.000 0.897 175 Q HN 0.262 nan 8.270 nan 0.000 0.427 176 L N 1.258 122.476 121.223 -0.009 0.000 2.127 176 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 176 L C 2.452 179.317 176.870 -0.007 0.000 1.089 176 L CA 1.735 56.571 54.840 -0.007 0.000 0.757 176 L CB -0.407 41.650 42.059 -0.004 0.000 0.899 176 L HN 0.123 nan 8.230 nan 0.000 0.434 177 R N -0.995 119.500 120.500 -0.007 0.000 2.073 177 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 177 R C 2.152 178.447 176.300 -0.010 0.000 1.120 177 R CA 1.167 57.263 56.100 -0.007 0.000 0.967 177 R CB -0.636 29.660 30.300 -0.006 0.000 0.862 177 R HN 0.489 nan 8.270 nan 0.000 0.436 178 G N 0.764 109.556 108.800 -0.013 0.000 2.443 178 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 178 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 178 G C 1.409 176.297 174.900 -0.021 0.000 1.131 178 G CA 0.498 45.588 45.100 -0.018 0.000 0.775 178 G HN 0.266 nan 8.290 nan 0.000 0.547 179 I N 1.028 121.587 120.570 -0.019 0.000 2.500 179 I HA -0.034 4.135 4.170 -0.000 0.000 0.252 179 I C 3.124 179.235 176.117 -0.011 0.000 1.142 179 I CA 0.730 62.018 61.300 -0.020 0.000 1.451 179 I CB -0.052 37.938 38.000 -0.017 0.000 1.093 179 I HN 0.220 nan 8.210 nan 0.000 0.430 180 A N 0.992 123.808 122.820 -0.007 0.000 1.968 180 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 180 A C 2.440 180.022 177.584 -0.002 0.000 1.169 180 A CA 2.047 54.083 52.037 -0.002 0.000 0.638 180 A CB -0.906 18.094 19.000 -0.001 0.000 0.812 180 A HN 0.502 nan 8.150 nan 0.000 0.446 181 T N -1.827 112.724 114.554 -0.006 0.000 2.770 181 T HA -0.087 4.263 4.350 -0.000 0.000 0.258 181 T C 1.621 176.318 174.700 -0.005 0.000 1.039 181 T CA 1.277 63.374 62.100 -0.005 0.000 1.143 181 T CB -0.516 68.347 68.868 -0.008 0.000 0.866 181 T HN 0.559 nan 8.240 nan 0.000 0.428 182 E N 1.345 121.537 120.200 -0.012 0.000 2.160 182 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 182 E C 1.510 178.109 176.600 -0.002 0.000 0.991 182 E CA 0.794 57.185 56.400 -0.014 0.000 0.810 182 E CB -0.038 29.642 29.700 -0.033 0.000 0.742 182 E HN 0.500 nan 8.360 nan 0.000 0.466 183 K N 0.974 121.374 120.400 0.001 0.000 3.045 183 K HA 0.089 4.409 4.320 -0.000 0.000 0.214 183 K C 0.402 177.011 176.600 0.014 0.000 1.213 183 K CA -0.102 56.193 56.287 0.013 0.000 1.111 183 K CB 0.376 32.885 32.500 0.015 0.000 1.454 183 K HN -0.014 nan 8.250 nan 0.000 0.498 184 L N 1.388 122.618 121.223 0.012 0.000 2.445 184 L HA 0.257 4.597 4.340 -0.000 0.000 0.207 184 L C -1.611 175.267 176.870 0.014 0.000 1.053 184 L CA 0.238 55.084 54.840 0.011 0.000 0.841 184 L CB 0.262 42.325 42.059 0.006 0.000 1.074 184 L HN 0.180 nan 8.230 nan 0.000 0.479 185 P HA -0.010 nan 4.420 nan 0.000 0.279 185 P C -0.687 176.626 177.300 0.022 0.000 1.451 185 P CA 0.914 64.024 63.100 0.017 0.000 0.783 185 P CB -0.258 31.452 31.700 0.017 0.000 1.490 186 D N -1.977 118.437 120.400 0.023 0.000 2.368 186 D HA 0.031 4.671 4.640 -0.000 0.000 0.305 186 D C 0.260 176.574 176.300 0.024 0.000 1.143 186 D CA -0.017 54.000 54.000 0.028 0.000 0.847 186 D CB -0.105 40.717 40.800 0.037 0.000 1.357 186 D HN 0.185 nan 8.370 nan 0.000 0.526 187 L N 1.782 123.017 121.223 0.020 0.000 2.289 187 L HA 0.322 4.662 4.340 -0.000 0.000 0.285 187 L C 0.404 177.282 176.870 0.014 0.000 1.049 187 L CA -0.694 54.156 54.840 0.017 0.000 0.804 187 L CB 1.554 43.621 42.059 0.015 0.000 1.195 187 L HN -0.081 nan 8.230 nan 0.000 0.428 188 N N 3.838 122.546 118.700 0.013 0.000 2.663 188 N HA 0.174 4.914 4.740 -0.000 0.000 0.250 188 N C -0.777 174.739 175.510 0.009 0.000 1.129 188 N CA -0.220 52.837 53.050 0.011 0.000 0.995 188 N CB 0.225 38.718 38.487 0.011 0.000 1.324 188 N HN 0.739 nan 8.380 nan 0.000 0.512 189 C N 0.186 119.491 119.300 0.008 0.000 3.307 189 C HA 0.688 5.147 4.460 -0.000 0.000 0.350 189 C C 1.296 176.289 174.990 0.006 0.000 1.549 189 C CA -0.504 58.518 59.018 0.007 0.000 1.396 189 C CB 1.532 29.276 27.740 0.006 0.000 1.970 189 C HN 0.434 nan 8.230 nan 0.000 0.441 190 T N -0.539 114.018 114.554 0.005 0.000 3.174 190 T HA 0.229 4.579 4.350 -0.000 0.000 0.252 190 T C 0.726 175.428 174.700 0.003 0.000 0.984 190 T CA 1.050 63.152 62.100 0.004 0.000 1.113 190 T CB -0.071 68.799 68.868 0.004 0.000 1.088 190 T HN 0.965 nan 8.240 nan 0.000 0.442 191 T N 0.197 114.753 114.554 0.003 0.000 2.923 191 T HA 0.570 4.920 4.350 -0.000 0.000 0.281 191 T C 1.141 175.842 174.700 0.002 0.000 0.995 191 T CA -0.652 61.450 62.100 0.002 0.000 0.985 191 T CB 0.620 69.489 68.868 0.002 0.000 1.114 191 T HN 0.092 nan 8.240 nan 0.000 0.548 192 I N 0.724 121.295 120.570 0.001 0.000 2.480 192 I HA 0.015 4.185 4.170 -0.000 0.000 0.251 192 I C 2.182 178.300 176.117 0.001 0.000 1.124 192 I CA 0.711 62.012 61.300 0.001 0.000 1.444 192 I CB -0.256 37.744 38.000 -0.000 0.000 1.098 192 I HN 0.594 nan 8.210 nan 0.000 0.428 193 E N 0.918 121.118 120.200 0.001 0.000 2.331 193 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 193 E C 2.190 178.791 176.600 0.002 0.000 1.008 193 E CA 0.990 57.391 56.400 0.001 0.000 0.843 193 E CB -0.201 29.500 29.700 0.001 0.000 0.761 193 E HN 0.337 nan 8.360 nan 0.000 0.507 194 S N -0.080 115.622 115.700 0.002 0.000 2.356 194 S HA 0.034 4.504 4.470 -0.000 0.000 0.219 194 S C 2.081 176.683 174.600 0.004 0.000 1.036 194 S CA 0.556 58.758 58.200 0.003 0.000 0.965 194 S CB -0.339 62.863 63.200 0.004 0.000 0.864 194 S HN 0.412 nan 8.310 nan 0.000 0.471 195 A N 2.229 125.051 122.820 0.004 0.000 1.903 195 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 195 A C 2.173 179.759 177.584 0.004 0.000 1.191 195 A CA 2.014 54.054 52.037 0.004 0.000 0.638 195 A CB -0.861 18.142 19.000 0.004 0.000 0.823 195 A HN 0.493 nan 8.150 nan 0.000 0.451 196 M N -1.710 117.892 119.600 0.002 0.000 2.117 196 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 196 M C 2.379 178.680 176.300 0.002 0.000 1.065 196 M CA 2.012 57.312 55.300 0.001 0.000 1.114 196 M CB -0.319 32.281 32.600 -0.000 0.000 1.361 196 M HN 0.483 nan 8.290 nan 0.000 0.408 197 R N 0.949 121.451 120.500 0.002 0.000 2.235 197 R HA -0.023 4.317 4.340 -0.000 0.000 0.213 197 R C 1.705 178.007 176.300 0.004 0.000 1.059 197 R CA 0.795 56.897 56.100 0.003 0.000 0.997 197 R CB -0.159 30.142 30.300 0.003 0.000 0.884 197 R HN 0.392 nan 8.270 nan 0.000 0.462 198 I N 0.069 120.642 120.570 0.005 0.000 2.406 198 I HA -0.200 3.970 4.170 -0.000 0.000 0.249 198 I C 1.818 177.939 176.117 0.007 0.000 1.122 198 I CA 1.066 62.370 61.300 0.007 0.000 1.431 198 I CB 0.002 38.007 38.000 0.008 0.000 1.087 198 I HN 0.170 nan 8.210 nan 0.000 0.424 199 I N 0.612 121.186 120.570 0.007 0.000 2.876 199 I HA -0.069 4.101 4.170 -0.000 0.000 0.264 199 I C 2.702 178.822 176.117 0.006 0.000 1.204 199 I CA 0.522 61.827 61.300 0.007 0.000 1.485 199 I CB -0.344 37.659 38.000 0.006 0.000 1.103 199 I HN 0.093 nan 8.210 nan 0.000 0.446 200 A N 1.265 124.088 122.820 0.004 0.000 1.940 200 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 200 A C 2.357 179.944 177.584 0.004 0.000 1.176 200 A CA 1.926 53.965 52.037 0.003 0.000 0.631 200 A CB -1.237 17.765 19.000 0.003 0.000 0.814 200 A HN 0.453 nan 8.150 nan 0.000 0.446 201 G N -1.847 106.956 108.800 0.005 0.000 2.598 201 G HA2 0.046 4.006 3.960 -0.000 0.000 0.215 201 G HA3 0.046 4.006 3.960 -0.000 0.000 0.215 201 G C 1.312 176.217 174.900 0.007 0.000 1.131 201 G CA 1.351 46.454 45.100 0.006 0.000 0.785 201 G HN 0.444 nan 8.290 nan 0.000 0.539 202 T N 1.091 115.650 114.554 0.008 0.000 2.937 202 T HA 0.159 4.509 4.350 -0.000 0.000 0.260 202 T C 2.752 177.457 174.700 0.009 0.000 1.051 202 T CA 0.988 63.093 62.100 0.010 0.000 1.141 202 T CB -0.052 68.823 68.868 0.012 0.000 0.879 202 T HN 0.310 nan 8.240 nan 0.000 0.459 203 A N 1.269 124.093 122.820 0.007 0.000 2.066 203 A HA 0.417 4.737 4.320 -0.000 0.000 0.218 203 A C 2.374 179.962 177.584 0.006 0.000 1.157 203 A CA 1.170 53.211 52.037 0.006 0.000 0.670 203 A CB -0.641 18.361 19.000 0.004 0.000 0.804 203 A HN 0.459 nan 8.150 nan 0.000 0.453 204 A N -0.325 122.498 122.820 0.005 0.000 2.235 204 A HA -0.030 4.290 4.320 -0.000 0.000 0.208 204 A C 1.755 179.342 177.584 0.005 0.000 1.172 204 A CA 1.182 53.222 52.037 0.005 0.000 0.786 204 A CB -0.452 18.551 19.000 0.004 0.000 0.804 204 A HN 0.560 nan 8.150 nan 0.000 0.479 205 N N -0.150 118.554 118.700 0.007 0.000 2.407 205 N HA 0.030 4.770 4.740 -0.000 0.000 0.182 205 N C 1.457 176.972 175.510 0.008 0.000 1.079 205 N CA 0.989 54.044 53.050 0.007 0.000 0.882 205 N CB 0.071 38.563 38.487 0.008 0.000 1.106 205 N HN 0.626 nan 8.380 nan 0.000 0.461 206 M N -1.731 117.874 119.600 0.008 0.000 2.453 206 M HA 0.426 4.906 4.480 -0.000 0.000 0.239 206 M C 0.599 176.903 176.300 0.007 0.000 1.151 206 M CA 0.160 55.465 55.300 0.008 0.000 0.989 206 M CB 0.299 32.905 32.600 0.010 0.000 1.548 206 M HN -0.057 nan 8.290 nan 0.000 0.479 207 G N 2.711 111.515 108.800 0.006 0.000 2.368 207 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.290 207 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.290 207 G C -0.550 174.353 174.900 0.004 0.000 1.098 207 G CA -0.108 44.995 45.100 0.005 0.000 1.073 207 G HN 0.659 nan 8.290 nan 0.000 0.511 208 I N 1.060 121.632 120.570 0.004 0.000 2.560 208 I HA 0.189 4.359 4.170 -0.000 0.000 0.278 208 I C -0.490 175.629 176.117 0.002 0.000 1.089 208 I CA -0.954 60.348 61.300 0.003 0.000 1.086 208 I CB 1.164 39.166 38.000 0.003 0.000 1.202 208 I HN 0.056 nan 8.210 nan 0.000 0.471 209 D N 5.779 126.181 120.400 0.002 0.000 2.362 209 D HA 0.336 4.976 4.640 -0.000 0.000 0.242 209 D C -0.204 176.096 176.300 0.001 0.000 1.132 209 D CA 0.167 54.168 54.000 0.001 0.000 0.907 209 D CB 2.657 43.458 40.800 0.001 0.000 1.195 209 D HN 0.386 nan 8.370 nan 0.000 0.429 210 I N 0.837 121.407 120.570 0.000 0.000 2.460 210 I HA 0.101 4.271 4.170 -0.000 0.000 0.298 210 I C -0.133 175.984 176.117 -0.001 0.000 0.989 210 I CA -0.713 60.587 61.300 -0.000 0.000 1.173 210 I CB 1.242 39.242 38.000 -0.000 0.000 1.338 210 I HN 0.158 nan 8.210 nan 0.000 0.456 211 D N 0.000 120.399 120.400 -0.001 0.000 6.856 211 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 211 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 211 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 211 D HN 0.000 nan 8.370 nan 0.000 0.683