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 3p1j_1_B DATA FIRST_RESID 21 DATA SEQUENCE SELRIILVGK TGTGKSAAGN SILRKXXXXX XXXXXTLTKT CSKSQGXXXX DATA SEQUENCE XEIVIIDTPD MFSWKDHCEA LYKEVQRCYL LSAPGPHVLL LVTQLGRYTS DATA SEQUENCE QDQQAAQRVK EIFGEDAMGH TIVLFTHXXX XNGGSLMDYM HDSDNKALSK DATA SEQUENCE LVAACGGRIC AFNNXXXXXN QDDQVKELMD CIEDLLMEKN GDHYTNGLYS DATA SEQUENCE LIQR 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.576 174.600 -0.039 0.000 1.055 21 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 21 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 22 E N 0.506 120.691 120.200 -0.026 0.000 2.373 22 E HA 0.631 4.981 4.350 0.000 0.000 0.263 22 E C -0.271 176.264 176.600 -0.109 0.000 1.073 22 E CA -0.756 55.620 56.400 -0.041 0.000 0.894 22 E CB 1.136 30.830 29.700 -0.010 0.000 1.008 22 E HN 0.455 nan 8.360 nan 0.000 0.420 23 L N 2.322 123.464 121.223 -0.134 0.000 2.294 23 L HA 0.385 4.725 4.340 0.000 0.000 0.283 23 L C -0.907 175.969 176.870 0.011 0.000 1.015 23 L CA -0.452 54.253 54.840 -0.225 0.000 0.831 23 L CB 1.130 43.065 42.059 -0.207 0.000 1.217 23 L HN 0.511 nan 8.230 nan 0.000 0.420 24 R N 6.128 126.775 120.500 0.244 0.000 2.265 24 R HA 0.635 4.975 4.340 0.000 0.000 0.319 24 R C -1.025 175.327 176.300 0.086 0.000 1.006 24 R CA -0.407 55.772 56.100 0.132 0.000 0.880 24 R CB 1.212 31.556 30.300 0.073 0.000 1.077 24 R HN 0.633 nan 8.270 nan 0.000 0.454 25 I N 4.626 125.207 120.570 0.018 0.000 2.436 25 I HA 0.370 4.540 4.170 0.000 0.000 0.289 25 I C -0.171 175.919 176.117 -0.045 0.000 1.010 25 I CA -0.699 60.593 61.300 -0.013 0.000 1.098 25 I CB 1.846 39.835 38.000 -0.018 0.000 1.266 25 I HN 0.413 nan 8.210 nan 0.000 0.434 26 I N 6.703 127.224 120.570 -0.081 0.000 2.336 26 I HA 0.337 4.508 4.170 0.000 0.000 0.292 26 I C -0.414 175.653 176.117 -0.084 0.000 0.991 26 I CA -0.566 60.679 61.300 -0.091 0.000 1.227 26 I CB 1.303 39.204 38.000 -0.164 0.000 1.366 26 I HN 0.317 nan 8.210 nan 0.000 0.466 27 L N 7.524 128.706 121.223 -0.067 0.000 2.264 27 L HA 0.492 4.832 4.340 0.000 0.000 0.289 27 L C -0.383 176.455 176.870 -0.053 0.000 1.044 27 L CA -0.805 53.991 54.840 -0.074 0.000 0.807 27 L CB 1.173 43.178 42.059 -0.090 0.000 1.192 27 L HN 0.387 nan 8.230 nan 0.000 0.425 28 V N 0.257 120.152 119.914 -0.032 0.000 2.531 28 V HA 1.067 5.187 4.120 0.000 0.000 0.301 28 V C -0.055 176.034 176.094 -0.008 0.000 1.034 28 V CA -0.310 62.003 62.300 0.021 0.000 0.865 28 V CB 1.252 33.144 31.823 0.114 0.000 0.995 28 V HN 0.859 nan 8.190 nan 0.000 0.424 29 G N 3.784 112.575 108.800 -0.014 0.000 2.368 29 G HA2 0.390 4.350 3.960 0.000 0.000 0.293 29 G HA3 0.390 4.350 3.960 0.000 0.000 0.293 29 G C -0.227 174.662 174.900 -0.018 0.000 1.467 29 G CA -0.187 44.901 45.100 -0.021 0.000 0.804 29 G HN 1.023 nan 8.290 nan 0.000 0.535 30 K N -1.630 118.773 120.400 0.005 0.000 2.296 30 K HA 0.124 4.445 4.320 0.000 0.000 0.200 30 K C 0.870 177.500 176.600 0.050 0.000 1.048 30 K CA 1.377 57.694 56.287 0.049 0.000 0.966 30 K CB 0.063 32.600 32.500 0.062 0.000 0.754 30 K HN 0.643 nan 8.250 nan 0.000 0.466 31 T N -3.129 111.432 114.554 0.011 0.000 2.861 31 T HA 0.455 4.805 4.350 0.000 0.000 0.287 31 T C 1.041 175.726 174.700 -0.025 0.000 1.003 31 T CA -0.616 61.490 62.100 0.009 0.000 0.977 31 T CB 1.908 70.786 68.868 0.016 0.000 0.996 31 T HN 0.094 nan 8.240 nan 0.000 0.448 32 G N 1.425 110.209 108.800 -0.027 0.000 2.422 32 G HA2 0.016 3.976 3.960 0.000 0.000 0.218 32 G HA3 0.016 3.976 3.960 0.000 0.000 0.218 32 G C 1.550 176.426 174.900 -0.040 0.000 1.146 32 G CA 1.408 46.479 45.100 -0.047 0.000 0.769 32 G HN 1.164 nan 8.290 nan 0.000 0.547 33 T N 0.871 115.413 114.554 -0.020 0.000 2.652 33 T HA 0.074 4.424 4.350 0.000 0.000 0.267 33 T C 2.447 177.132 174.700 -0.023 0.000 1.039 33 T CA 2.322 64.414 62.100 -0.013 0.000 1.153 33 T CB -0.775 68.095 68.868 0.003 0.000 0.863 33 T HN 0.333 nan 8.240 nan 0.000 0.428 34 G N 0.861 109.643 108.800 -0.029 0.000 2.446 34 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 34 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 34 G C 1.946 176.778 174.900 -0.113 0.000 1.168 34 G CA 1.242 46.310 45.100 -0.053 0.000 0.771 34 G HN 0.617 nan 8.290 nan 0.000 0.551 35 K N 0.490 120.830 120.400 -0.100 0.000 2.002 35 K HA -0.029 4.291 4.320 0.000 0.000 0.209 35 K C 3.246 179.779 176.600 -0.113 0.000 1.048 35 K CA 1.425 57.642 56.287 -0.117 0.000 0.930 35 K CB -0.390 32.050 32.500 -0.101 0.000 0.714 35 K HN 0.373 nan 8.250 nan 0.000 0.438 36 S N 1.291 116.943 115.700 -0.081 0.000 2.368 36 S HA -0.085 4.385 4.470 0.000 0.000 0.225 36 S C 2.183 176.748 174.600 -0.057 0.000 1.030 36 S CA 1.589 59.752 58.200 -0.062 0.000 0.999 36 S CB -0.459 62.715 63.200 -0.042 0.000 0.844 36 S HN 0.312 nan 8.310 nan 0.000 0.459 37 A N 1.255 124.042 122.820 -0.054 0.000 1.902 37 A HA 0.301 4.621 4.320 0.000 0.000 0.217 37 A C 2.621 180.151 177.584 -0.091 0.000 1.181 37 A CA 2.065 54.094 52.037 -0.014 0.000 0.623 37 A CB -1.089 17.942 19.000 0.052 0.000 0.818 37 A HN 0.984 nan 8.150 nan 0.000 0.443 38 A N -0.450 122.190 122.820 -0.300 0.000 1.858 38 A HA 0.117 4.437 4.320 0.000 0.000 0.216 38 A C 2.462 179.915 177.584 -0.219 0.000 1.190 38 A CA 2.014 53.753 52.037 -0.497 0.000 0.617 38 A CB -1.497 17.211 19.000 -0.486 0.000 0.827 38 A HN 0.753 nan 8.150 nan 0.000 0.443 39 G N -0.084 108.630 108.800 -0.145 0.000 2.418 39 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 39 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 39 G C 1.372 176.245 174.900 -0.044 0.000 1.158 39 G CA 1.130 46.179 45.100 -0.084 0.000 0.771 39 G HN 0.533 nan 8.290 nan 0.000 0.545 40 N N 0.784 119.466 118.700 -0.030 0.000 2.244 40 N HA -0.043 4.697 4.740 0.000 0.000 0.183 40 N C 2.473 178.000 175.510 0.028 0.000 1.016 40 N CA 1.123 54.173 53.050 0.001 0.000 0.866 40 N CB -0.257 38.235 38.487 0.009 0.000 0.980 40 N HN 0.219 nan 8.380 nan 0.000 0.430 41 S N 0.994 116.728 115.700 0.057 0.000 2.357 41 S HA 0.083 4.554 4.470 0.000 0.000 0.221 41 S C 2.088 176.733 174.600 0.075 0.000 1.031 41 S CA 0.451 58.721 58.200 0.117 0.000 0.982 41 S CB -0.068 63.311 63.200 0.299 0.000 0.853 41 S HN 0.231 nan 8.310 nan 0.000 0.458 42 I N 1.518 122.110 120.570 0.036 0.000 2.179 42 I HA -0.173 3.997 4.170 0.000 0.000 0.242 42 I C 1.791 177.916 176.117 0.012 0.000 1.088 42 I CA 1.234 62.545 61.300 0.020 0.000 1.357 42 I CB -0.345 37.649 38.000 -0.009 0.000 1.051 42 I HN 0.208 nan 8.210 nan 0.000 0.409 43 L N 0.469 121.694 121.223 0.004 0.000 2.492 43 L HA 0.066 4.406 4.340 0.000 0.000 0.223 43 L C 1.546 178.420 176.870 0.007 0.000 1.132 43 L CA 0.360 55.200 54.840 0.001 0.000 0.850 43 L CB -0.633 41.423 42.059 -0.006 0.000 0.966 43 L HN 0.369 nan 8.230 nan 0.000 0.454 44 R N 1.550 122.060 120.500 0.017 0.000 3.264 44 R HA -0.217 4.123 4.340 0.000 0.000 0.251 44 R C 0.104 176.411 176.300 0.012 0.000 0.971 44 R CA 1.632 57.743 56.100 0.019 0.000 0.658 44 R CB -3.096 27.214 30.300 0.017 0.000 1.095 44 R HN 0.732 nan 8.270 nan 0.000 0.443 57 L N 2.968 124.204 121.223 0.022 0.000 2.282 57 L HA 0.828 5.168 4.340 0.000 0.000 0.288 57 L C 0.408 177.263 176.870 -0.025 0.000 1.033 57 L CA -0.565 54.290 54.840 0.026 0.000 0.807 57 L CB 0.373 42.486 42.059 0.091 0.000 1.209 57 L HN 0.672 nan 8.230 nan 0.000 0.423 58 T N 2.914 117.422 114.554 -0.077 0.000 2.743 58 T HA 0.543 4.893 4.350 0.000 0.000 0.293 58 T C 1.361 175.957 174.700 -0.173 0.000 0.945 58 T CA 0.351 62.378 62.100 -0.122 0.000 1.030 58 T CB 1.072 69.851 68.868 -0.148 0.000 0.912 58 T HN 1.004 nan 8.240 nan 0.000 0.483 59 K N 1.894 122.212 120.400 -0.137 0.000 2.308 59 K HA 0.294 4.614 4.320 0.000 0.000 0.197 59 K C 1.265 177.771 176.600 -0.157 0.000 1.049 59 K CA 0.763 56.963 56.287 -0.145 0.000 0.991 59 K CB -0.027 32.428 32.500 -0.075 0.000 0.836 59 K HN 0.766 nan 8.250 nan 0.000 0.500 60 T N -3.414 111.055 114.554 -0.142 0.000 2.887 60 T HA 0.508 4.858 4.350 0.000 0.000 0.292 60 T C -0.132 174.472 174.700 -0.161 0.000 1.087 60 T CA -0.648 61.373 62.100 -0.132 0.000 1.009 60 T CB 1.159 69.983 68.868 -0.073 0.000 1.203 60 T HN 0.192 nan 8.240 nan 0.000 0.518 61 C N 2.172 121.388 119.300 -0.140 0.000 2.601 61 C HA 0.706 5.166 4.460 0.000 0.000 0.409 61 C C 0.709 175.655 174.990 -0.074 0.000 1.293 61 C CA -0.229 58.715 59.018 -0.124 0.000 2.101 61 C CB -0.303 27.396 27.740 -0.068 0.000 2.639 61 C HN 0.927 nan 8.230 nan 0.000 0.592 62 S N 1.702 117.360 115.700 -0.070 0.000 2.570 62 S HA 0.615 5.085 4.470 0.000 0.000 0.286 62 S C -0.845 173.734 174.600 -0.034 0.000 1.099 62 S CA -0.791 57.381 58.200 -0.046 0.000 0.913 62 S CB 1.628 64.797 63.200 -0.052 0.000 1.085 62 S HN 0.748 nan 8.310 nan 0.000 0.480 63 K N 1.111 121.499 120.400 -0.021 0.000 2.463 63 K HA 0.670 4.990 4.320 0.000 0.000 0.255 63 K C -1.171 175.420 176.600 -0.014 0.000 0.942 63 K CA -0.288 55.990 56.287 -0.014 0.000 0.814 63 K CB 1.177 33.676 32.500 -0.001 0.000 1.122 63 K HN 0.861 nan 8.250 nan 0.000 0.425 64 S N 3.547 119.237 115.700 -0.017 0.000 2.521 64 S HA 0.412 4.883 4.470 0.000 0.000 0.295 64 S C -0.739 173.853 174.600 -0.013 0.000 1.098 64 S CA -0.778 57.413 58.200 -0.015 0.000 0.999 64 S CB 1.328 64.517 63.200 -0.019 0.000 1.034 64 S HN 0.581 nan 8.310 nan 0.000 0.483 65 Q N 0.431 120.226 119.800 -0.010 0.000 2.266 65 Q HA 0.799 5.139 4.340 0.000 0.000 0.261 65 Q C -0.026 175.969 176.000 -0.009 0.000 0.985 65 Q CA -0.998 54.800 55.803 -0.009 0.000 0.873 65 Q CB 2.057 30.791 28.738 -0.007 0.000 1.306 65 Q HN 0.992 nan 8.270 nan 0.000 0.447 73 I N 1.858 122.413 120.570 -0.024 0.000 2.339 73 I HA 0.760 4.930 4.170 0.000 0.000 0.290 73 I C 0.474 176.582 176.117 -0.016 0.000 0.994 73 I CA -1.009 60.277 61.300 -0.024 0.000 1.191 73 I CB 1.581 39.568 38.000 -0.022 0.000 1.343 73 I HN 0.767 nan 8.210 nan 0.000 0.458 74 V N 7.815 127.722 119.914 -0.011 0.000 2.384 74 V HA 0.650 4.770 4.120 0.000 0.000 0.287 74 V C -0.463 175.626 176.094 -0.008 0.000 1.020 74 V CA -0.514 61.782 62.300 -0.007 0.000 0.850 74 V CB 1.511 33.334 31.823 -0.001 0.000 0.987 74 V HN 0.569 nan 8.190 nan 0.000 0.436 75 I N 5.772 126.333 120.570 -0.015 0.000 2.406 75 I HA 0.540 4.710 4.170 0.000 0.000 0.290 75 I C -1.093 175.008 176.117 -0.025 0.000 0.999 75 I CA -0.647 60.639 61.300 -0.024 0.000 1.124 75 I CB 1.937 39.917 38.000 -0.033 0.000 1.289 75 I HN 0.543 nan 8.210 nan 0.000 0.441 76 I N 5.073 125.626 120.570 -0.028 0.000 2.359 76 I HA 0.226 4.396 4.170 0.000 0.000 0.284 76 I C -0.153 175.935 176.117 -0.049 0.000 1.018 76 I CA -0.221 61.064 61.300 -0.025 0.000 1.173 76 I CB 0.847 38.849 38.000 0.004 0.000 1.326 76 I HN 0.408 nan 8.210 nan 0.000 0.462 77 D N 4.484 124.842 120.400 -0.070 0.000 2.304 77 D HA 0.395 5.035 4.640 0.000 0.000 0.250 77 D C -0.020 176.182 176.300 -0.164 0.000 1.107 77 D CA 0.005 53.941 54.000 -0.106 0.000 0.885 77 D CB 1.070 41.809 40.800 -0.101 0.000 1.192 77 D HN 0.589 nan 8.370 nan 0.000 0.436 78 T N 0.581 114.991 114.554 -0.241 0.000 2.940 78 T HA 0.714 5.065 4.350 0.000 0.000 0.288 78 T C -2.634 171.724 174.700 -0.570 0.000 1.033 78 T CA -2.108 59.694 62.100 -0.497 0.000 1.033 78 T CB 1.672 70.182 68.868 -0.597 0.000 1.079 78 T HN 0.086 nan 8.240 nan 0.000 0.496 79 P HA 0.285 nan 4.420 nan 0.000 0.272 79 P C 0.090 177.080 177.300 -0.517 0.000 1.230 79 P CA -0.286 62.475 63.100 -0.565 0.000 0.788 79 P CB 0.369 31.747 31.700 -0.536 0.000 0.949 80 D N 0.675 120.802 120.400 -0.455 0.000 2.264 80 D HA -0.101 4.539 4.640 0.000 0.000 0.208 80 D C 1.680 177.409 176.300 -0.951 0.000 0.966 80 D CA 1.173 54.905 54.000 -0.446 0.000 0.864 80 D CB -0.518 40.150 40.800 -0.221 0.000 0.933 80 D HN 0.489 nan 8.370 nan 0.000 0.499 81 M N -2.144 116.720 119.600 -1.227 0.000 2.460 81 M HA 0.000 4.480 4.480 0.000 0.000 0.263 81 M C 1.591 177.642 176.300 -0.414 0.000 1.071 81 M CA 1.101 55.606 55.300 -1.326 0.000 1.096 81 M CB -0.565 31.519 32.600 -0.860 0.000 1.408 81 M HN -0.126 nan 8.290 nan 0.000 0.463 82 F N 1.658 121.340 119.950 -0.448 0.000 2.216 82 F HA -0.162 4.365 4.527 0.000 0.000 0.300 82 F C 2.781 178.478 175.800 -0.171 0.000 1.085 82 F CA 1.002 58.851 58.000 -0.251 0.000 1.326 82 F CB -0.059 38.848 39.000 -0.155 0.000 1.027 82 F HN 0.465 nan 8.300 nan 0.000 0.497 83 S N -1.249 114.458 115.700 0.012 0.000 2.603 83 S HA -0.046 4.424 4.470 0.000 0.000 0.220 83 S C 0.221 174.975 174.600 0.255 0.000 0.967 83 S CA -0.404 57.853 58.200 0.094 0.000 0.920 83 S CB -0.295 62.965 63.200 0.100 0.000 0.773 83 S HN 0.132 nan 8.310 nan 0.000 0.529 84 W N 1.229 122.513 121.300 -0.026 0.000 2.332 84 W HA 0.656 5.316 4.660 0.000 0.000 0.351 84 W C 1.627 178.098 176.519 -0.079 0.000 1.195 84 W CA -1.172 56.142 57.345 -0.051 0.000 1.334 84 W CB 0.706 30.135 29.460 -0.052 0.000 1.206 84 W HN 0.133 nan 8.180 nan 0.000 0.637 85 K N 0.333 120.834 120.400 0.169 0.000 2.103 85 K HA -0.057 4.263 4.320 0.000 0.000 0.204 85 K C 0.449 177.089 176.600 0.067 0.000 1.052 85 K CA 1.289 57.625 56.287 0.081 0.000 0.945 85 K CB -0.687 31.842 32.500 0.048 0.000 0.722 85 K HN 0.505 nan 8.250 nan 0.000 0.443 86 D N -0.754 119.684 120.400 0.063 0.000 2.423 86 D HA 0.372 5.012 4.640 0.000 0.000 0.255 86 D C -0.743 175.475 176.300 -0.138 0.000 1.174 86 D CA -0.228 53.808 54.000 0.060 0.000 1.008 86 D CB 0.746 41.595 40.800 0.082 0.000 1.101 86 D HN 0.445 nan 8.370 nan 0.000 0.516 87 H N -1.658 117.416 119.070 0.007 0.000 2.637 87 H HA 0.494 5.050 4.556 0.000 0.000 0.363 87 H C -0.502 174.836 175.328 0.017 0.000 1.131 87 H CA -0.564 55.446 56.048 -0.063 0.000 1.183 87 H CB 1.431 31.158 29.762 -0.060 0.000 1.637 87 H HN 0.525 nan 8.280 nan 0.000 0.531 88 C N 0.580 119.926 119.300 0.077 0.000 3.320 88 C HA 0.358 4.818 4.460 0.000 0.000 0.335 88 C C 1.637 176.749 174.990 0.203 0.000 1.430 88 C CA -0.823 58.281 59.018 0.143 0.000 1.271 88 C CB 1.609 29.402 27.740 0.089 0.000 1.609 88 C HN 0.981 nan 8.230 nan 0.000 0.457 89 E N 0.717 121.041 120.200 0.207 0.000 2.070 89 E HA -0.221 4.129 4.350 0.000 0.000 0.197 89 E C 2.132 178.827 176.600 0.159 0.000 1.004 89 E CA 2.187 58.711 56.400 0.207 0.000 0.805 89 E CB -0.203 29.566 29.700 0.115 0.000 0.744 89 E HN 0.847 nan 8.360 nan 0.000 0.451 90 A N 1.017 123.891 122.820 0.089 0.000 1.940 90 A HA -0.195 4.125 4.320 0.000 0.000 0.219 90 A C 2.147 179.754 177.584 0.037 0.000 1.176 90 A CA 1.415 53.483 52.037 0.053 0.000 0.631 90 A CB -0.640 18.377 19.000 0.028 0.000 0.814 90 A HN 0.366 nan 8.150 nan 0.000 0.446 91 L N -1.560 119.651 121.223 -0.020 0.000 2.017 91 L HA -0.132 4.208 4.340 0.000 0.000 0.208 91 L C 2.314 179.116 176.870 -0.115 0.000 1.073 91 L CA 1.955 56.729 54.840 -0.110 0.000 0.745 91 L CB -0.780 41.085 42.059 -0.324 0.000 0.894 91 L HN 0.463 nan 8.230 nan 0.000 0.432 92 Y N -0.370 119.945 120.300 0.024 0.000 2.224 92 Y HA -0.235 4.316 4.550 0.000 0.000 0.289 92 Y C 2.949 178.852 175.900 0.005 0.000 1.146 92 Y CA 1.685 59.783 58.100 -0.003 0.000 1.182 92 Y CB -1.004 37.453 38.460 -0.006 0.000 0.983 92 Y HN 0.106 nan 8.280 nan 0.000 0.524 93 K N 0.308 120.804 120.400 0.160 0.000 2.057 93 K HA -0.139 4.181 4.320 0.000 0.000 0.207 93 K C 1.842 178.505 176.600 0.104 0.000 1.049 93 K CA 1.690 58.039 56.287 0.104 0.000 0.931 93 K CB -0.366 32.181 32.500 0.078 0.000 0.714 93 K HN 0.324 nan 8.250 nan 0.000 0.440 94 E N 0.231 120.505 120.200 0.123 0.000 2.208 94 E HA -0.016 4.334 4.350 0.000 0.000 0.193 94 E C 2.072 178.858 176.600 0.311 0.000 0.988 94 E CA 1.006 57.507 56.400 0.169 0.000 0.828 94 E CB -0.334 29.448 29.700 0.137 0.000 0.763 94 E HN 0.317 nan 8.360 nan 0.000 0.478 95 V N 1.168 121.229 119.914 0.244 0.000 2.307 95 V HA -0.266 3.854 4.120 0.000 0.000 0.245 95 V C 2.560 178.784 176.094 0.216 0.000 1.045 95 V CA 1.903 64.306 62.300 0.172 0.000 1.024 95 V CB -0.432 31.331 31.823 -0.100 0.000 0.651 95 V HN 0.211 nan 8.190 nan 0.000 0.449 96 Q N 0.338 120.208 119.800 0.116 0.000 2.096 96 Q HA -0.191 4.150 4.340 0.000 0.000 0.204 96 Q C 2.317 178.405 176.000 0.147 0.000 0.982 96 Q CA 1.827 57.681 55.803 0.085 0.000 0.850 96 Q CB -0.276 28.486 28.738 0.039 0.000 0.901 96 Q HN 0.463 nan 8.270 nan 0.000 0.422 97 R N -0.491 120.093 120.500 0.139 0.000 2.081 97 R HA -0.119 4.221 4.340 0.000 0.000 0.235 97 R C 2.619 179.013 176.300 0.157 0.000 1.131 97 R CA 1.230 57.402 56.100 0.120 0.000 0.960 97 R CB -1.278 29.069 30.300 0.078 0.000 0.856 97 R HN 0.447 nan 8.270 nan 0.000 0.436 98 C N 0.340 119.769 119.300 0.216 0.000 2.413 98 C HA -0.172 4.288 4.460 0.000 0.000 0.276 98 C C 2.514 177.650 174.990 0.243 0.000 1.236 98 C CA 0.699 59.862 59.018 0.242 0.000 1.735 98 C CB -1.132 26.839 27.740 0.385 0.000 2.031 98 C HN 0.442 nan 8.230 nan 0.000 0.474 99 Y N 0.929 121.315 120.300 0.143 0.000 2.145 99 Y HA -0.115 4.435 4.550 0.000 0.000 0.286 99 Y C 2.776 178.779 175.900 0.171 0.000 1.145 99 Y CA 2.510 60.654 58.100 0.074 0.000 1.148 99 Y CB -0.766 37.588 38.460 -0.177 0.000 0.981 99 Y HN 0.370 nan 8.280 nan 0.000 0.507 100 L N -0.575 120.801 121.223 0.254 0.000 2.046 100 L HA -0.142 4.198 4.340 0.000 0.000 0.208 100 L C 2.295 179.251 176.870 0.144 0.000 1.077 100 L CA 2.171 57.117 54.840 0.175 0.000 0.747 100 L CB -1.581 40.549 42.059 0.118 0.000 0.896 100 L HN 0.409 nan 8.230 nan 0.000 0.432 101 L N 0.272 121.573 121.223 0.129 0.000 2.217 101 L HA -0.093 4.247 4.340 0.000 0.000 0.211 101 L C 2.732 179.650 176.870 0.080 0.000 1.107 101 L CA 1.394 56.286 54.840 0.086 0.000 0.783 101 L CB -0.261 41.837 42.059 0.065 0.000 0.919 101 L HN 0.679 nan 8.230 nan 0.000 0.442 102 S N -0.983 114.793 115.700 0.128 0.000 2.540 102 S HA 0.314 4.785 4.470 0.000 0.000 0.218 102 S C 0.968 175.594 174.600 0.043 0.000 0.977 102 S CA -0.150 58.099 58.200 0.083 0.000 0.918 102 S CB 0.014 63.275 63.200 0.101 0.000 0.806 102 S HN 0.157 nan 8.310 nan 0.000 0.496 103 A N 3.633 126.548 122.820 0.159 0.000 2.531 103 A HA 0.397 4.718 4.320 0.000 0.000 0.236 103 A C -0.739 176.770 177.584 -0.124 0.000 1.062 103 A CA -0.874 51.220 52.037 0.095 0.000 0.760 103 A CB -0.053 19.068 19.000 0.201 0.000 0.995 103 A HN 0.407 nan 8.150 nan 0.000 0.501 104 P HA 0.221 nan 4.420 nan 0.000 0.249 104 P C 0.423 177.248 177.300 -0.793 0.000 1.241 104 P CA 1.105 63.994 63.100 -0.352 0.000 0.781 104 P CB -0.054 31.470 31.700 -0.292 0.000 1.088 105 G N 0.531 108.751 108.800 -0.966 0.000 2.329 105 G HA2 0.160 4.120 3.960 0.000 0.000 0.308 105 G HA3 0.160 4.120 3.960 0.000 0.000 0.308 105 G C -3.639 170.923 174.900 -0.562 0.000 1.587 105 G CA -0.912 43.539 45.100 -1.081 0.000 0.978 105 G HN -0.240 nan 8.290 nan 0.000 0.685 106 P HA 0.320 nan 4.420 nan 0.000 0.279 106 P C 0.055 177.239 177.300 -0.193 0.000 1.239 106 P CA -0.047 62.925 63.100 -0.214 0.000 0.789 106 P CB 1.270 32.851 31.700 -0.198 0.000 0.933 107 H N 1.344 120.422 119.070 0.012 0.000 2.403 107 H HA 0.237 4.793 4.556 0.000 0.000 0.298 107 H C 0.870 176.302 175.328 0.174 0.000 1.059 107 H CA 1.402 57.524 56.048 0.123 0.000 1.363 107 H CB 0.026 29.840 29.762 0.086 0.000 1.410 107 H HN 0.326 nan 8.280 nan 0.000 0.528 108 V N 0.290 120.301 119.914 0.162 0.000 2.888 108 V HA 0.463 4.583 4.120 0.000 0.000 0.309 108 V C -1.446 174.631 176.094 -0.030 0.000 1.114 108 V CA -1.063 61.285 62.300 0.081 0.000 0.940 108 V CB 2.074 33.935 31.823 0.064 0.000 1.021 108 V HN 0.021 nan 8.190 nan 0.000 0.426 109 L N 4.652 125.831 121.223 -0.072 0.000 2.298 109 L HA 0.610 4.950 4.340 0.000 0.000 0.284 109 L C -0.311 176.509 176.870 -0.083 0.000 1.013 109 L CA -0.239 54.518 54.840 -0.137 0.000 0.824 109 L CB 1.552 43.471 42.059 -0.232 0.000 1.221 109 L HN 0.615 nan 8.230 nan 0.000 0.418 110 L N 4.550 125.726 121.223 -0.078 0.000 2.261 110 L HA 0.332 4.672 4.340 0.000 0.000 0.289 110 L C -0.567 176.260 176.870 -0.072 0.000 1.059 110 L CA -0.683 54.115 54.840 -0.070 0.000 0.816 110 L CB 1.289 43.299 42.059 -0.082 0.000 1.191 110 L HN 0.445 nan 8.230 nan 0.000 0.431 111 L N 6.330 127.513 121.223 -0.067 0.000 2.282 111 L HA 0.288 4.628 4.340 0.000 0.000 0.287 111 L C -0.284 176.523 176.870 -0.105 0.000 1.075 111 L CA -0.024 54.780 54.840 -0.060 0.000 0.839 111 L CB 1.095 43.134 42.059 -0.034 0.000 1.219 111 L HN 0.190 nan 8.230 nan 0.000 0.434 112 V N 4.898 124.753 119.914 -0.098 0.000 2.432 112 V HA 0.464 4.584 4.120 0.000 0.000 0.271 112 V C 0.593 176.624 176.094 -0.106 0.000 1.046 112 V CA -0.119 62.109 62.300 -0.121 0.000 0.945 112 V CB 0.723 32.476 31.823 -0.118 0.000 0.992 112 V HN 0.879 nan 8.190 nan 0.000 0.471 113 T N 4.110 118.570 114.554 -0.157 0.000 2.831 113 T HA 0.505 4.856 4.350 0.000 0.000 0.287 113 T C -0.935 173.749 174.700 -0.027 0.000 1.070 113 T CA -0.576 61.462 62.100 -0.104 0.000 1.010 113 T CB 1.952 70.746 68.868 -0.124 0.000 1.264 113 T HN 0.715 nan 8.240 nan 0.000 0.532 114 Q N 1.296 121.143 119.800 0.078 0.000 2.256 114 Q HA 0.535 4.875 4.340 0.000 0.000 0.257 114 Q C -1.030 175.110 176.000 0.234 0.000 0.936 114 Q CA -0.917 54.967 55.803 0.135 0.000 0.903 114 Q CB 1.925 30.715 28.738 0.085 0.000 1.263 114 Q HN 0.433 nan 8.270 nan 0.000 0.440 115 L N 1.919 123.277 121.223 0.226 0.000 2.369 115 L HA 0.337 4.677 4.340 0.000 0.000 0.279 115 L C 0.920 177.571 176.870 -0.367 0.000 1.108 115 L CA 1.642 56.505 54.840 0.039 0.000 0.852 115 L CB -0.242 41.872 42.059 0.091 0.000 1.169 115 L HN 0.901 nan 8.230 nan 0.000 0.452 116 G N 4.276 112.378 108.800 -1.162 0.000 2.195 116 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 116 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 116 G C 0.709 175.460 174.900 -0.249 0.000 0.984 116 G CA 0.311 44.854 45.100 -0.930 0.000 0.633 116 G HN 0.702 nan 8.290 nan 0.000 0.525 117 R N -0.489 119.983 120.500 -0.046 0.000 2.674 117 R HA 0.403 4.743 4.340 0.000 0.000 0.270 117 R C -0.876 175.556 176.300 0.220 0.000 1.492 117 R CA -0.700 55.467 56.100 0.112 0.000 1.624 117 R CB -0.078 30.252 30.300 0.050 0.000 1.307 117 R HN 0.259 nan 8.270 nan 0.000 0.683 118 Y N 2.302 122.759 120.300 0.262 0.000 2.535 118 Y HA 0.187 4.737 4.550 0.000 0.000 0.349 118 Y C 0.219 176.205 175.900 0.144 0.000 0.992 118 Y CA 0.230 58.462 58.100 0.220 0.000 1.248 118 Y CB 0.609 39.247 38.460 0.297 0.000 1.124 118 Y HN 0.324 nan 8.280 nan 0.000 0.520 119 T N 0.085 114.519 114.554 -0.201 0.000 2.870 119 T HA 0.489 4.839 4.350 0.000 0.000 0.277 119 T C 1.457 176.011 174.700 -0.244 0.000 1.000 119 T CA -0.199 61.821 62.100 -0.133 0.000 0.982 119 T CB 0.974 69.809 68.868 -0.055 0.000 1.249 119 T HN 0.591 nan 8.240 nan 0.000 0.589 120 S N -0.403 115.230 115.700 -0.112 0.000 2.419 120 S HA -0.127 4.343 4.470 0.000 0.000 0.235 120 S C 2.181 176.724 174.600 -0.094 0.000 1.019 120 S CA 1.903 60.053 58.200 -0.083 0.000 0.982 120 S CB -0.975 62.205 63.200 -0.034 0.000 0.789 120 S HN 0.621 nan 8.310 nan 0.000 0.490 121 Q N 0.759 120.503 119.800 -0.093 0.000 2.119 121 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 121 Q C 1.721 177.668 176.000 -0.088 0.000 0.972 121 Q CA 1.272 57.047 55.803 -0.047 0.000 0.847 121 Q CB -0.599 28.129 28.738 -0.016 0.000 0.903 121 Q HN 0.864 nan 8.270 nan 0.000 0.433 122 D N 0.242 120.497 120.400 -0.241 0.000 2.149 122 D HA -0.119 4.521 4.640 0.000 0.000 0.201 122 D C 2.069 178.185 176.300 -0.307 0.000 0.972 122 D CA 1.063 54.857 54.000 -0.344 0.000 0.835 122 D CB -0.047 40.328 40.800 -0.708 0.000 0.966 122 D HN 0.486 nan 8.370 nan 0.000 0.476 123 Q N 0.451 120.033 119.800 -0.363 0.000 2.050 123 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 123 Q C 2.661 178.662 176.000 0.003 0.000 0.980 123 Q CA 1.990 57.747 55.803 -0.077 0.000 0.840 123 Q CB -0.391 28.328 28.738 -0.031 0.000 0.898 123 Q HN 0.366 nan 8.270 nan 0.000 0.424 124 Q N 0.715 120.507 119.800 -0.014 0.000 2.061 124 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 124 Q C 2.167 178.191 176.000 0.040 0.000 0.984 124 Q CA 1.856 57.675 55.803 0.026 0.000 0.846 124 Q CB -1.112 27.650 28.738 0.040 0.000 0.902 124 Q HN 0.544 nan 8.270 nan 0.000 0.421 125 A N 0.927 123.768 122.820 0.036 0.000 1.883 125 A HA 0.165 4.485 4.320 0.000 0.000 0.217 125 A C 2.765 180.393 177.584 0.073 0.000 1.186 125 A CA 2.626 54.697 52.037 0.058 0.000 0.624 125 A CB -0.997 18.029 19.000 0.042 0.000 0.822 125 A HN 1.215 nan 8.150 nan 0.000 0.444 126 A N -1.183 121.684 122.820 0.078 0.000 1.877 126 A HA -0.214 4.106 4.320 0.000 0.000 0.216 126 A C 2.165 179.802 177.584 0.088 0.000 1.186 126 A CA 2.207 54.305 52.037 0.102 0.000 0.620 126 A CB -0.605 18.490 19.000 0.158 0.000 0.822 126 A HN 0.507 nan 8.150 nan 0.000 0.443 127 Q N -0.151 119.695 119.800 0.076 0.000 2.096 127 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 127 Q C 2.114 178.145 176.000 0.050 0.000 0.982 127 Q CA 1.805 57.646 55.803 0.062 0.000 0.850 127 Q CB -0.264 28.507 28.738 0.055 0.000 0.901 127 Q HN 0.565 nan 8.270 nan 0.000 0.422 128 R N -0.642 119.881 120.500 0.039 0.000 2.148 128 R HA -0.010 4.330 4.340 0.000 0.000 0.227 128 R C 2.214 178.527 176.300 0.021 0.000 1.103 128 R CA 1.026 57.122 56.100 -0.006 0.000 0.983 128 R CB -0.726 29.544 30.300 -0.049 0.000 0.874 128 R HN 0.232 nan 8.270 nan 0.000 0.451 129 V N 1.589 121.573 119.914 0.118 0.000 2.358 129 V HA -0.216 3.904 4.120 0.000 0.000 0.246 129 V C 2.264 178.496 176.094 0.231 0.000 1.047 129 V CA 1.648 64.105 62.300 0.263 0.000 1.035 129 V CB -0.356 31.590 31.823 0.205 0.000 0.658 129 V HN 0.291 nan 8.190 nan 0.000 0.452 130 K N -0.149 120.325 120.400 0.123 0.000 2.057 130 K HA -0.165 4.155 4.320 0.000 0.000 0.206 130 K C 2.150 178.797 176.600 0.078 0.000 1.050 130 K CA 1.566 57.913 56.287 0.100 0.000 0.935 130 K CB -0.134 32.410 32.500 0.073 0.000 0.715 130 K HN 0.563 nan 8.250 nan 0.000 0.439 131 E N 0.645 120.866 120.200 0.034 0.000 2.072 131 E HA -0.100 4.250 4.350 0.000 0.000 0.190 131 E C 2.040 178.601 176.600 -0.064 0.000 0.982 131 E CA 0.849 57.246 56.400 -0.004 0.000 0.803 131 E CB -0.001 29.692 29.700 -0.011 0.000 0.755 131 E HN 0.238 nan 8.360 nan 0.000 0.453 132 I N -0.213 120.254 120.570 -0.171 0.000 2.286 132 I HA -0.190 3.980 4.170 0.000 0.000 0.245 132 I C 1.444 177.322 176.117 -0.397 0.000 1.104 132 I CA 1.128 62.174 61.300 -0.423 0.000 1.397 132 I CB 0.049 37.570 38.000 -0.798 0.000 1.072 132 I HN 0.038 nan 8.210 nan 0.000 0.417 133 F N 0.323 120.350 119.950 0.129 0.000 2.720 133 F HA 0.452 4.979 4.527 0.000 0.000 0.301 133 F C 1.096 177.051 175.800 0.258 0.000 1.103 133 F CA 0.183 58.316 58.000 0.222 0.000 1.291 133 F CB 0.120 39.178 39.000 0.097 0.000 1.086 133 F HN 0.046 nan 8.300 nan 0.000 0.592 134 G N 0.526 109.496 108.800 0.283 0.000 2.650 134 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 134 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 134 G C 0.423 175.427 174.900 0.173 0.000 1.205 134 G CA -0.254 44.988 45.100 0.236 0.000 0.781 134 G HN 0.256 nan 8.290 nan 0.000 0.648 135 E N 0.096 120.375 120.200 0.133 0.000 2.097 135 E HA -0.201 4.149 4.350 0.000 0.000 0.196 135 E C 1.969 178.623 176.600 0.090 0.000 1.000 135 E CA 2.295 58.752 56.400 0.095 0.000 0.804 135 E CB -0.535 29.214 29.700 0.082 0.000 0.740 135 E HN 0.701 nan 8.360 nan 0.000 0.454 136 D N -0.377 120.113 120.400 0.149 0.000 2.309 136 D HA 0.075 4.715 4.640 0.000 0.000 0.212 136 D C 2.066 178.375 176.300 0.015 0.000 0.968 136 D CA 1.025 55.135 54.000 0.183 0.000 0.882 136 D CB -0.306 40.705 40.800 0.350 0.000 0.918 136 D HN 0.519 nan 8.370 nan 0.000 0.503 137 A N 0.590 123.251 122.820 -0.265 0.000 2.019 137 A HA -0.173 4.147 4.320 0.000 0.000 0.219 137 A C 2.039 179.458 177.584 -0.276 0.000 1.164 137 A CA 0.958 52.581 52.037 -0.689 0.000 0.644 137 A CB -0.360 18.370 19.000 -0.450 0.000 0.805 137 A HN 0.113 nan 8.150 nan 0.000 0.449 138 M N -0.528 119.011 119.600 -0.101 0.000 2.279 138 M HA -0.111 4.369 4.480 0.000 0.000 0.264 138 M C 2.143 178.429 176.300 -0.023 0.000 1.062 138 M CA 1.278 56.555 55.300 -0.038 0.000 1.099 138 M CB -1.772 30.828 32.600 -0.001 0.000 1.394 138 M HN 0.482 nan 8.290 nan 0.000 0.426 139 G N -1.234 107.567 108.800 0.002 0.000 2.498 139 G HA2 -0.169 3.791 3.960 0.000 0.000 0.219 139 G HA3 -0.169 3.791 3.960 0.000 0.000 0.219 139 G C 1.252 176.091 174.900 -0.101 0.000 1.119 139 G CA 0.502 45.602 45.100 -0.000 0.000 0.766 139 G HN 0.576 nan 8.290 nan 0.000 0.552 140 H N -0.607 118.402 119.070 -0.101 0.000 2.674 140 H HA 0.147 4.703 4.556 0.000 0.000 0.274 140 H C -0.029 175.238 175.328 -0.102 0.000 1.121 140 H CA -0.010 55.986 56.048 -0.087 0.000 1.132 140 H CB 0.874 30.570 29.762 -0.110 0.000 1.606 140 H HN 0.126 nan 8.280 nan 0.000 0.558 141 T N 2.215 116.758 114.554 -0.017 0.000 2.837 141 T HA 0.440 4.790 4.350 0.000 0.000 0.285 141 T C 0.447 175.137 174.700 -0.017 0.000 0.984 141 T CA -0.275 61.804 62.100 -0.034 0.000 1.049 141 T CB 1.636 70.478 68.868 -0.044 0.000 0.947 141 T HN 0.095 nan 8.240 nan 0.000 0.472 142 I N 2.591 123.153 120.570 -0.014 0.000 2.433 142 I HA 0.376 4.546 4.170 0.000 0.000 0.292 142 I C -0.444 175.669 176.117 -0.006 0.000 1.001 142 I CA -1.168 60.136 61.300 0.006 0.000 1.119 142 I CB 2.014 40.022 38.000 0.014 0.000 1.289 142 I HN 0.284 nan 8.210 nan 0.000 0.438 143 V N 6.734 126.659 119.914 0.018 0.000 2.406 143 V HA 0.281 4.401 4.120 0.000 0.000 0.272 143 V C -0.157 175.910 176.094 -0.045 0.000 1.043 143 V CA -0.534 61.728 62.300 -0.064 0.000 0.915 143 V CB 1.326 33.099 31.823 -0.082 0.000 0.988 143 V HN 0.397 nan 8.190 nan 0.000 0.466 144 L N 5.931 127.067 121.223 -0.145 0.000 2.282 144 L HA 0.587 4.927 4.340 0.000 0.000 0.288 144 L C -0.814 175.976 176.870 -0.133 0.000 1.033 144 L CA 0.188 55.004 54.840 -0.039 0.000 0.807 144 L CB 0.913 42.923 42.059 -0.080 0.000 1.209 144 L HN 0.493 nan 8.230 nan 0.000 0.423 145 F N 3.232 123.269 119.950 0.144 0.000 2.325 145 F HA 0.348 4.876 4.527 0.000 0.000 0.369 145 F C 0.690 176.633 175.800 0.238 0.000 1.095 145 F CA -0.707 57.397 58.000 0.172 0.000 1.082 145 F CB 1.158 40.261 39.000 0.171 0.000 1.289 145 F HN 0.495 nan 8.300 nan 0.000 0.462 146 T N 0.769 115.497 114.554 0.290 0.000 2.910 146 T HA 0.477 4.827 4.350 0.000 0.000 0.293 146 T C -0.356 174.512 174.700 0.281 0.000 1.015 146 T CA -0.381 61.880 62.100 0.269 0.000 1.094 146 T CB 1.179 70.138 68.868 0.151 0.000 0.968 146 T HN 0.732 nan 8.240 nan 0.000 0.521 153 G N 0.266 109.051 108.800 -0.024 0.000 2.509 153 G HA2 -0.059 3.901 3.960 0.000 0.000 0.218 153 G HA3 -0.059 3.901 3.960 0.000 0.000 0.218 153 G C 1.185 176.063 174.900 -0.037 0.000 1.124 153 G CA 1.253 46.343 45.100 -0.016 0.000 0.776 153 G HN 0.595 nan 8.290 nan 0.000 0.547 154 G N 0.893 109.668 108.800 -0.041 0.000 2.394 154 G HA2 0.058 4.018 3.960 0.000 0.000 0.214 154 G HA3 0.058 4.018 3.960 0.000 0.000 0.214 154 G C 2.151 177.026 174.900 -0.042 0.000 1.176 154 G CA 1.623 46.700 45.100 -0.038 0.000 0.786 154 G HN 0.587 nan 8.290 nan 0.000 0.533 155 S N 0.430 116.088 115.700 -0.071 0.000 2.399 155 S HA 0.027 4.497 4.470 0.000 0.000 0.231 155 S C 2.182 176.746 174.600 -0.059 0.000 1.022 155 S CA 1.601 59.753 58.200 -0.080 0.000 0.983 155 S CB -0.280 62.827 63.200 -0.156 0.000 0.803 155 S HN 0.259 nan 8.310 nan 0.000 0.480 156 L N 0.548 121.715 121.223 -0.093 0.000 2.056 156 L HA 0.115 4.455 4.340 0.000 0.000 0.207 156 L C 2.345 179.170 176.870 -0.074 0.000 1.078 156 L CA 2.008 56.774 54.840 -0.123 0.000 0.749 156 L CB -0.455 41.494 42.059 -0.183 0.000 0.901 156 L HN 0.568 nan 8.230 nan 0.000 0.433 157 M N -0.989 118.596 119.600 -0.025 0.000 2.159 157 M HA -0.213 4.267 4.480 0.000 0.000 0.263 157 M C 2.028 178.420 176.300 0.153 0.000 1.063 157 M CA 2.164 57.501 55.300 0.062 0.000 1.110 157 M CB -0.456 32.151 32.600 0.011 0.000 1.374 157 M HN 0.486 nan 8.290 nan 0.000 0.411 158 D N -0.667 119.775 120.400 0.071 0.000 2.097 158 D HA -0.261 4.379 4.640 0.000 0.000 0.195 158 D C 1.857 178.216 176.300 0.098 0.000 0.989 158 D CA 1.452 55.497 54.000 0.076 0.000 0.827 158 D CB -0.422 40.401 40.800 0.039 0.000 0.966 158 D HN 0.589 nan 8.370 nan 0.000 0.456 159 Y N 0.466 120.734 120.300 -0.052 0.000 2.181 159 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 159 Y C 2.470 178.305 175.900 -0.110 0.000 1.146 159 Y CA 1.369 59.424 58.100 -0.075 0.000 1.164 159 Y CB -0.086 38.309 38.460 -0.107 0.000 0.982 159 Y HN -0.093 nan 8.280 nan 0.000 0.515 160 M N -0.396 119.016 119.600 -0.314 0.000 2.202 160 M HA -0.217 4.263 4.480 0.000 0.000 0.262 160 M C 1.335 177.257 176.300 -0.631 0.000 1.063 160 M CA 1.916 56.896 55.300 -0.534 0.000 1.097 160 M CB -1.212 31.111 32.600 -0.461 0.000 1.382 160 M HN 0.477 nan 8.290 nan 0.000 0.413 161 H N -2.375 116.603 119.070 -0.153 0.000 2.729 161 H HA 0.098 4.654 4.556 0.000 0.000 0.263 161 H C 1.354 176.635 175.328 -0.079 0.000 0.961 161 H CA 0.399 56.385 56.048 -0.103 0.000 1.217 161 H CB 0.213 29.931 29.762 -0.073 0.000 1.447 161 H HN 0.232 nan 8.280 nan 0.000 0.496 162 D N 0.590 120.994 120.400 0.007 0.000 2.213 162 D HA 0.080 4.720 4.640 0.000 0.000 0.205 162 D C 1.064 177.342 176.300 -0.037 0.000 0.961 162 D CA 0.831 54.836 54.000 0.007 0.000 0.853 162 D CB 0.049 40.872 40.800 0.038 0.000 0.967 162 D HN 0.438 nan 8.370 nan 0.000 0.496 163 S N 0.142 115.767 115.700 -0.125 0.000 2.533 163 S HA 0.410 4.880 4.470 0.000 0.000 0.282 163 S C 0.545 175.061 174.600 -0.141 0.000 1.304 163 S CA 0.367 58.467 58.200 -0.167 0.000 1.063 163 S CB 0.123 63.074 63.200 -0.415 0.000 0.881 163 S HN 0.291 nan 8.310 nan 0.000 0.493 164 D N 2.419 122.774 120.400 -0.076 0.000 2.895 164 D HA 0.278 4.918 4.640 0.000 0.000 0.258 164 D C 0.079 176.352 176.300 -0.044 0.000 1.311 164 D CA -0.595 53.371 54.000 -0.056 0.000 0.843 164 D CB -0.284 40.502 40.800 -0.024 0.000 1.055 164 D HN 0.516 nan 8.370 nan 0.000 0.486 165 N N 0.460 119.115 118.700 -0.074 0.000 2.469 165 N HA 0.260 5.000 4.740 0.000 0.000 0.239 165 N C 1.562 177.040 175.510 -0.054 0.000 1.053 165 N CA 0.377 53.407 53.050 -0.033 0.000 0.937 165 N CB 1.266 39.745 38.487 -0.013 0.000 1.163 165 N HN 0.396 nan 8.380 nan 0.000 0.509 166 K N 2.922 123.313 120.400 -0.016 0.000 2.057 166 K HA -0.079 4.241 4.320 0.000 0.000 0.207 166 K C 1.942 178.536 176.600 -0.010 0.000 1.049 166 K CA 1.638 57.914 56.287 -0.019 0.000 0.931 166 K CB -0.917 31.583 32.500 0.000 0.000 0.714 166 K HN 0.636 nan 8.250 nan 0.000 0.440 167 A N 0.615 123.461 122.820 0.043 0.000 1.902 167 A HA 0.047 4.367 4.320 0.000 0.000 0.217 167 A C 2.402 179.974 177.584 -0.021 0.000 1.181 167 A CA 1.741 53.835 52.037 0.096 0.000 0.623 167 A CB -0.439 18.709 19.000 0.246 0.000 0.818 167 A HN 0.549 nan 8.150 nan 0.000 0.443 168 L N -0.197 120.901 121.223 -0.209 0.000 2.046 168 L HA -0.094 4.246 4.340 0.000 0.000 0.208 168 L C 2.597 179.287 176.870 -0.300 0.000 1.077 168 L CA 2.585 57.072 54.840 -0.587 0.000 0.747 168 L CB -0.873 40.817 42.059 -0.614 0.000 0.896 168 L HN 0.353 nan 8.230 nan 0.000 0.432 169 S N -1.035 114.541 115.700 -0.206 0.000 2.359 169 S HA -0.237 4.233 4.470 0.000 0.000 0.224 169 S C 2.235 176.777 174.600 -0.096 0.000 1.035 169 S CA 1.630 59.736 58.200 -0.157 0.000 1.018 169 S CB -0.187 62.931 63.200 -0.137 0.000 0.876 169 S HN 0.471 nan 8.310 nan 0.000 0.448 170 K N 0.727 121.087 120.400 -0.068 0.000 2.057 170 K HA 0.006 4.326 4.320 0.000 0.000 0.207 170 K C 2.078 178.664 176.600 -0.023 0.000 1.049 170 K CA 1.203 57.473 56.287 -0.029 0.000 0.931 170 K CB -1.193 31.306 32.500 -0.002 0.000 0.714 170 K HN 0.541 nan 8.250 nan 0.000 0.440 171 L N 0.399 121.596 121.223 -0.043 0.000 2.027 171 L HA -0.063 4.277 4.340 0.000 0.000 0.206 171 L C 2.214 179.074 176.870 -0.018 0.000 1.074 171 L CA 1.636 56.462 54.840 -0.024 0.000 0.745 171 L CB -0.507 41.522 42.059 -0.051 0.000 0.898 171 L HN 0.059 nan 8.230 nan 0.000 0.433 172 V N 0.203 120.097 119.914 -0.033 0.000 2.343 172 V HA -0.263 3.857 4.120 0.000 0.000 0.247 172 V C 2.795 178.889 176.094 0.000 0.000 1.051 172 V CA 1.585 63.888 62.300 0.005 0.000 1.036 172 V CB -1.375 30.448 31.823 0.000 0.000 0.654 172 V HN 0.611 nan 8.190 nan 0.000 0.451 173 A N 0.008 122.819 122.820 -0.016 0.000 1.930 173 A HA -0.051 4.270 4.320 0.000 0.000 0.217 173 A C 2.395 179.980 177.584 0.001 0.000 1.175 173 A CA 1.847 53.879 52.037 -0.008 0.000 0.627 173 A CB -0.687 18.305 19.000 -0.014 0.000 0.815 173 A HN 0.560 nan 8.150 nan 0.000 0.443 174 A N -1.431 121.391 122.820 0.003 0.000 2.015 174 A HA -0.100 4.220 4.320 0.000 0.000 0.219 174 A C 1.780 179.369 177.584 0.007 0.000 1.163 174 A CA 1.493 53.535 52.037 0.009 0.000 0.646 174 A CB -0.885 18.124 19.000 0.015 0.000 0.806 174 A HN 0.581 nan 8.150 nan 0.000 0.448 175 C N -0.374 118.930 119.300 0.008 0.000 2.525 175 C HA 0.475 4.935 4.460 0.000 0.000 0.313 175 C C 1.789 176.783 174.990 0.007 0.000 1.311 175 C CA -0.258 58.764 59.018 0.007 0.000 1.725 175 C CB -1.469 26.280 27.740 0.016 0.000 1.926 175 C HN 0.958 nan 8.230 nan 0.000 0.595 176 G N 0.937 109.740 108.800 0.005 0.000 2.321 176 G HA2 -0.036 3.924 3.960 0.000 0.000 0.287 176 G HA3 -0.036 3.924 3.960 0.000 0.000 0.287 176 G C 1.015 175.922 174.900 0.013 0.000 1.018 176 G CA 0.587 45.689 45.100 0.004 0.000 0.855 176 G HN 1.542 nan 8.290 nan 0.000 0.507 177 G N -1.429 107.385 108.800 0.022 0.000 2.153 177 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 177 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 177 G C 0.474 175.403 174.900 0.048 0.000 0.994 177 G CA 0.773 45.893 45.100 0.033 0.000 0.698 177 G HN 1.073 nan 8.290 nan 0.000 0.521 178 R N 0.514 121.043 120.500 0.047 0.000 2.612 178 R HA 0.467 4.807 4.340 0.000 0.000 0.273 178 R C 0.792 177.151 176.300 0.098 0.000 1.376 178 R CA 0.312 56.445 56.100 0.055 0.000 1.171 178 R CB -0.186 30.131 30.300 0.029 0.000 1.151 178 R HN 0.689 nan 8.270 nan 0.000 0.560 179 I N -2.085 118.565 120.570 0.133 0.000 2.689 179 I HA 0.639 4.809 4.170 0.000 0.000 0.299 179 I C -0.830 175.415 176.117 0.212 0.000 1.059 179 I CA -1.070 60.374 61.300 0.241 0.000 1.055 179 I CB 2.352 40.530 38.000 0.297 0.000 1.243 179 I HN 0.340 nan 8.210 nan 0.000 0.425 180 C N 4.681 124.161 119.300 0.300 0.000 2.752 180 C HA 0.845 5.305 4.460 0.000 0.000 0.360 180 C C 0.307 175.510 174.990 0.355 0.000 1.081 180 C CA -0.000 59.169 59.018 0.252 0.000 1.272 180 C CB 0.648 28.504 27.740 0.194 0.000 1.754 180 C HN 1.131 nan 8.230 nan 0.000 0.483 181 A N 4.105 127.106 122.820 0.300 0.000 2.304 181 A HA 0.850 5.170 4.320 0.000 0.000 0.271 181 A C -1.021 176.830 177.584 0.446 0.000 1.091 181 A CA -0.157 52.105 52.037 0.376 0.000 0.812 181 A CB 0.476 19.615 19.000 0.232 0.000 1.056 181 A HN 1.180 nan 8.150 nan 0.000 0.489 182 F N 1.527 121.650 119.950 0.289 0.000 2.630 182 F HA 0.331 4.858 4.527 0.000 0.000 0.325 182 F C -0.652 174.972 175.800 -0.293 0.000 1.184 182 F CA -0.647 57.390 58.000 0.061 0.000 1.011 182 F CB 1.546 40.574 39.000 0.047 0.000 1.268 182 F HN 0.596 nan 8.300 nan 0.000 0.480 183 N N 4.417 122.657 118.700 -0.766 0.000 2.426 183 N HA 0.280 5.020 4.740 0.000 0.000 0.275 183 N C -0.843 174.395 175.510 -0.453 0.000 1.019 183 N CA -0.115 52.458 53.050 -0.796 0.000 0.941 183 N CB 0.790 38.911 38.487 -0.609 0.000 1.123 183 N HN 0.731 nan 8.380 nan 0.000 0.486 191 Q N 0.153 119.900 119.800 -0.089 0.000 2.079 191 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 191 Q C 2.236 178.198 176.000 -0.064 0.000 0.974 191 Q CA 3.003 58.738 55.803 -0.114 0.000 0.840 191 Q CB -1.125 27.567 28.738 -0.078 0.000 0.898 191 Q HN 0.982 nan 8.270 nan 0.000 0.430 192 D N -0.429 119.953 120.400 -0.031 0.000 2.144 192 D HA -0.162 4.478 4.640 0.000 0.000 0.199 192 D C 1.682 177.980 176.300 -0.003 0.000 0.984 192 D CA 2.105 56.101 54.000 -0.007 0.000 0.834 192 D CB -1.361 39.436 40.800 -0.005 0.000 0.955 192 D HN 0.830 nan 8.370 nan 0.000 0.465 193 D N 0.352 120.743 120.400 -0.016 0.000 2.117 193 D HA -0.164 4.476 4.640 0.000 0.000 0.198 193 D C 2.224 178.525 176.300 0.001 0.000 0.982 193 D CA 1.694 55.689 54.000 -0.008 0.000 0.828 193 D CB -0.860 39.931 40.800 -0.014 0.000 0.967 193 D HN 0.765 nan 8.370 nan 0.000 0.464 194 Q N -0.171 119.611 119.800 -0.030 0.000 2.230 194 Q HA 0.012 4.352 4.340 0.000 0.000 0.202 194 Q C 2.263 178.323 176.000 0.099 0.000 0.963 194 Q CA 1.399 57.198 55.803 -0.007 0.000 0.866 194 Q CB -0.029 28.607 28.738 -0.171 0.000 0.931 194 Q HN 0.429 nan 8.270 nan 0.000 0.452 195 V N 1.565 121.536 119.914 0.096 0.000 2.358 195 V HA -0.237 3.883 4.120 0.000 0.000 0.246 195 V C 2.865 179.012 176.094 0.090 0.000 1.047 195 V CA 2.387 64.772 62.300 0.142 0.000 1.035 195 V CB -1.081 30.812 31.823 0.116 0.000 0.658 195 V HN 0.606 nan 8.190 nan 0.000 0.452 196 K N 0.143 120.577 120.400 0.056 0.000 2.032 196 K HA -0.265 4.055 4.320 0.000 0.000 0.209 196 K C 2.198 178.827 176.600 0.047 0.000 1.048 196 K CA 2.028 58.340 56.287 0.041 0.000 0.927 196 K CB -1.129 31.386 32.500 0.026 0.000 0.712 196 K HN 0.472 nan 8.250 nan 0.000 0.441 197 E N 0.086 120.320 120.200 0.058 0.000 2.058 197 E HA -0.130 4.220 4.350 0.000 0.000 0.194 197 E C 2.124 178.771 176.600 0.079 0.000 0.997 197 E CA 1.425 57.864 56.400 0.065 0.000 0.801 197 E CB -0.430 29.314 29.700 0.074 0.000 0.746 197 E HN 0.543 nan 8.360 nan 0.000 0.450 198 L N 0.126 121.412 121.223 0.105 0.000 2.056 198 L HA -0.039 4.302 4.340 0.000 0.000 0.207 198 L C 2.385 179.291 176.870 0.060 0.000 1.078 198 L CA 2.071 56.969 54.840 0.098 0.000 0.749 198 L CB -0.552 41.584 42.059 0.128 0.000 0.901 198 L HN 0.262 nan 8.230 nan 0.000 0.433 199 M N -0.696 118.936 119.600 0.053 0.000 2.279 199 M HA -0.163 4.317 4.480 0.000 0.000 0.264 199 M C 1.783 178.098 176.300 0.025 0.000 1.062 199 M CA 1.173 56.493 55.300 0.032 0.000 1.099 199 M CB -1.371 31.246 32.600 0.028 0.000 1.394 199 M HN 0.268 nan 8.290 nan 0.000 0.426 200 D N -0.104 120.315 120.400 0.031 0.000 2.117 200 D HA -0.083 4.557 4.640 0.000 0.000 0.198 200 D C 2.173 178.487 176.300 0.024 0.000 0.982 200 D CA 1.109 55.124 54.000 0.025 0.000 0.828 200 D CB -0.282 40.534 40.800 0.027 0.000 0.967 200 D HN 0.339 nan 8.370 nan 0.000 0.464 201 C N 0.547 119.867 119.300 0.033 0.000 2.432 201 C HA -0.074 4.386 4.460 0.000 0.000 0.277 201 C C 2.824 177.826 174.990 0.020 0.000 1.249 201 C CA -0.017 59.020 59.018 0.031 0.000 1.725 201 C CB -1.068 26.699 27.740 0.045 0.000 2.028 201 C HN 0.311 nan 8.230 nan 0.000 0.477 202 I N 1.678 122.261 120.570 0.021 0.000 2.127 202 I HA -0.199 3.971 4.170 0.000 0.000 0.241 202 I C 3.027 179.151 176.117 0.011 0.000 1.075 202 I CA 2.334 63.644 61.300 0.016 0.000 1.334 202 I CB -0.838 37.170 38.000 0.013 0.000 1.040 202 I HN 0.485 nan 8.210 nan 0.000 0.405 203 E N 0.296 120.500 120.200 0.006 0.000 2.110 203 E HA -0.322 4.028 4.350 0.000 0.000 0.193 203 E C 1.740 178.341 176.600 0.002 0.000 0.988 203 E CA 1.901 58.302 56.400 0.001 0.000 0.804 203 E CB -0.923 28.777 29.700 0.000 0.000 0.745 203 E HN 0.566 nan 8.360 nan 0.000 0.458 204 D N -0.678 119.724 120.400 0.004 0.000 2.117 204 D HA -0.094 4.547 4.640 0.000 0.000 0.197 204 D C 1.907 178.202 176.300 -0.008 0.000 0.987 204 D CA 1.157 55.158 54.000 0.001 0.000 0.829 204 D CB -0.147 40.655 40.800 0.004 0.000 0.961 204 D HN 0.344 nan 8.370 nan 0.000 0.460 205 L N 0.182 121.399 121.223 -0.011 0.000 2.017 205 L HA -0.054 4.286 4.340 0.000 0.000 0.208 205 L C 2.083 178.936 176.870 -0.027 0.000 1.073 205 L CA 1.474 56.294 54.840 -0.033 0.000 0.745 205 L CB -0.605 41.434 42.059 -0.032 0.000 0.894 205 L HN 0.124 nan 8.230 nan 0.000 0.432 206 L N -1.186 120.041 121.223 0.008 0.000 2.042 206 L HA -0.289 4.051 4.340 0.000 0.000 0.210 206 L C 3.036 179.918 176.870 0.021 0.000 1.076 206 L CA 2.049 56.910 54.840 0.034 0.000 0.749 206 L CB -0.750 41.324 42.059 0.025 0.000 0.893 206 L HN 0.475 nan 8.230 nan 0.000 0.432 207 M N -0.593 119.011 119.600 0.006 0.000 2.117 207 M HA -0.237 4.243 4.480 0.000 0.000 0.262 207 M C 2.216 178.516 176.300 -0.001 0.000 1.065 207 M CA 2.495 57.797 55.300 0.004 0.000 1.114 207 M CB -1.411 31.189 32.600 0.001 0.000 1.361 207 M HN 0.388 nan 8.290 nan 0.000 0.408 208 E N -0.001 120.191 120.200 -0.013 0.000 2.085 208 E HA -0.235 4.115 4.350 0.000 0.000 0.194 208 E C 1.660 178.245 176.600 -0.025 0.000 0.994 208 E CA 1.448 57.834 56.400 -0.023 0.000 0.801 208 E CB 0.020 29.695 29.700 -0.041 0.000 0.743 208 E HN 0.624 nan 8.360 nan 0.000 0.453 209 K N -0.329 120.053 120.400 -0.029 0.000 2.458 209 K HA -0.001 4.319 4.320 0.000 0.000 0.194 209 K C 0.630 177.250 176.600 0.034 0.000 1.024 209 K CA 0.790 57.072 56.287 -0.007 0.000 1.108 209 K CB -0.621 31.866 32.500 -0.021 0.000 0.846 209 K HN 0.402 nan 8.250 nan 0.000 0.518 210 N N 0.881 119.597 118.700 0.026 0.000 2.735 210 N HA -0.212 4.528 4.740 0.000 0.000 0.248 210 N C 0.926 176.466 175.510 0.050 0.000 1.083 210 N CA 1.439 54.506 53.050 0.029 0.000 0.703 210 N CB -2.398 36.101 38.487 0.020 0.000 1.005 210 N HN 0.466 nan 8.380 nan 0.000 0.550 211 G N -1.818 107.025 108.800 0.072 0.000 2.189 211 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 211 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 211 G C -0.163 174.865 174.900 0.214 0.000 0.975 211 G CA 0.519 45.687 45.100 0.114 0.000 0.644 211 G HN 1.081 nan 8.290 nan 0.000 0.537 212 D N 0.822 121.316 120.400 0.157 0.000 2.350 212 D HA 0.435 5.076 4.640 0.000 0.000 0.249 212 D C 1.039 177.409 176.300 0.117 0.000 1.119 212 D CA 0.207 54.256 54.000 0.082 0.000 0.886 212 D CB 0.565 41.353 40.800 -0.020 0.000 1.195 212 D HN 0.756 nan 8.370 nan 0.000 0.437 213 H N -0.626 118.367 119.070 -0.128 0.000 2.547 213 H HA 0.270 4.826 4.556 0.000 0.000 0.362 213 H C -0.537 174.577 175.328 -0.356 0.000 1.181 213 H CA -0.901 54.876 56.048 -0.451 0.000 1.376 213 H CB 0.355 29.577 29.762 -0.900 0.000 1.488 213 H HN 0.360 nan 8.280 nan 0.000 0.583 214 Y N 1.173 121.068 120.300 -0.676 0.000 2.346 214 Y HA 0.327 4.877 4.550 0.000 0.000 0.330 214 Y C 0.027 175.728 175.900 -0.332 0.000 1.178 214 Y CA 0.368 58.019 58.100 -0.747 0.000 1.331 214 Y CB 1.002 38.907 38.460 -0.925 0.000 1.253 214 Y HN 0.937 nan 8.280 nan 0.000 0.529 215 T N 5.117 119.123 114.554 -0.913 0.000 2.864 215 T HA 0.593 4.943 4.350 0.000 0.000 0.299 215 T C -1.516 172.805 174.700 -0.631 0.000 1.166 215 T CA -0.738 61.032 62.100 -0.549 0.000 1.007 215 T CB 0.792 69.496 68.868 -0.273 0.000 1.219 215 T HN 0.943 nan 8.240 nan 0.000 0.506 216 N N -0.232 118.430 118.700 -0.063 0.000 3.039 216 N HA 0.426 5.167 4.740 0.000 0.000 0.257 216 N C 1.132 176.714 175.510 0.120 0.000 1.497 216 N CA -0.199 52.869 53.050 0.030 0.000 0.861 216 N CB 0.170 38.772 38.487 0.191 0.000 1.479 216 N HN 0.648 nan 8.380 nan 0.000 0.547 217 G N -0.484 108.363 108.800 0.077 0.000 2.448 217 G HA2 -0.191 3.770 3.960 0.000 0.000 0.219 217 G HA3 -0.191 3.770 3.960 0.000 0.000 0.219 217 G C 0.965 175.885 174.900 0.034 0.000 1.127 217 G CA 0.983 46.110 45.100 0.046 0.000 0.766 217 G HN 0.439 nan 8.290 nan 0.000 0.552 218 L N -0.655 120.577 121.223 0.015 0.000 2.072 218 L HA 0.185 4.526 4.340 0.000 0.000 0.205 218 L C 2.537 179.390 176.870 -0.027 0.000 1.079 218 L CA 1.225 55.989 54.840 -0.128 0.000 0.752 218 L CB -0.706 41.089 42.059 -0.442 0.000 0.906 218 L HN 0.345 nan 8.230 nan 0.000 0.436 219 Y N -0.309 120.114 120.300 0.206 0.000 2.145 219 Y HA -0.241 4.309 4.550 0.000 0.000 0.286 219 Y C 2.812 178.767 175.900 0.092 0.000 1.145 219 Y CA 1.761 59.985 58.100 0.207 0.000 1.148 219 Y CB -0.666 37.902 38.460 0.181 0.000 0.981 219 Y HN 0.402 nan 8.280 nan 0.000 0.507 220 S N 0.247 116.070 115.700 0.206 0.000 2.370 220 S HA -0.223 4.247 4.470 0.000 0.000 0.226 220 S C 1.948 176.589 174.600 0.068 0.000 1.033 220 S CA 1.800 60.065 58.200 0.107 0.000 1.011 220 S CB -0.860 62.380 63.200 0.067 0.000 0.852 220 S HN 0.350 nan 8.310 nan 0.000 0.457 221 L N 1.382 122.630 121.223 0.041 0.000 2.056 221 L HA 0.010 4.350 4.340 0.000 0.000 0.207 221 L C 2.754 179.631 176.870 0.011 0.000 1.078 221 L CA 1.860 56.703 54.840 0.004 0.000 0.749 221 L CB -0.543 41.494 42.059 -0.037 0.000 0.901 221 L HN 0.468 nan 8.230 nan 0.000 0.433 222 I N -1.428 119.160 120.570 0.030 0.000 2.226 222 I HA -0.229 3.941 4.170 0.000 0.000 0.245 222 I C 2.675 178.832 176.117 0.066 0.000 1.100 222 I CA 2.495 63.823 61.300 0.047 0.000 1.374 222 I CB -2.062 35.990 38.000 0.086 0.000 1.057 222 I HN 0.537 nan 8.210 nan 0.000 0.413 223 Q N 0.537 120.390 119.800 0.087 0.000 2.135 223 Q HA 0.029 4.369 4.340 0.000 0.000 0.204 223 Q C 2.005 178.031 176.000 0.043 0.000 0.981 223 Q CA 2.550 58.395 55.803 0.070 0.000 0.856 223 Q CB -1.176 27.608 28.738 0.077 0.000 0.902 223 Q HN 1.220 nan 8.270 nan 0.000 0.425 224 R N 0.000 120.520 120.500 0.034 0.000 2.786 224 R HA 0.000 4.340 4.340 0.000 0.000 0.208 224 R CA 0.000 56.112 56.100 0.020 0.000 0.921 224 R CB 0.000 30.309 30.300 0.015 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535