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 3mz1_1_C DATA FIRST_RESID 83 DATA SEQUENCE LPKGRLRVET ASAFANLVII PALPEFHKKY PDIQIDLGVS DRXXXYLAEN DATA SEQUENCE VDCAIRAGTX XXXSLIARRI TEXKFVACAS RDFLERHPVP QHPSDLEKNC DATA SEQUENCE YVVGYFLPKX XQQXPFHFRR GNEEIEVSGR YTXAANESTT YLAAARAGLG DATA SEQUENCE VIQAPLFXVR EDLRNGTXVP VLPDWQVEPX PIYLVYPPNR HLSSRLRVFA DATA SEQUENCE DWVVKVXAQS QNG 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 83 L HA 0.000 nan 4.340 nan 0.000 0.249 83 L C 0.000 176.906 176.870 0.061 0.000 1.165 83 L CA 0.000 54.888 54.840 0.080 0.000 0.813 83 L CB 0.000 42.108 42.059 0.083 0.000 0.961 84 P HA 0.292 nan 4.420 nan 0.000 0.269 84 P C -1.470 175.837 177.300 0.012 0.000 1.209 84 P CA -0.173 62.927 63.100 0.001 0.000 0.776 84 P CB 0.475 32.127 31.700 -0.079 0.000 0.876 85 K N 0.078 120.487 120.400 0.015 0.000 2.556 85 K HA 0.787 5.116 4.320 0.015 0.000 0.274 85 K C -0.554 176.060 176.600 0.024 0.000 0.966 85 K CA -0.845 55.457 56.287 0.024 0.000 0.865 85 K CB 1.721 34.236 32.500 0.025 0.000 1.444 85 K HN 0.701 nan 8.250 nan 0.000 0.433 86 G N 0.587 109.403 108.800 0.027 0.000 2.331 86 G HA2 0.006 3.974 3.960 0.015 0.000 0.402 86 G HA3 0.006 3.974 3.960 0.015 0.000 0.402 86 G C -1.829 173.080 174.900 0.015 0.000 1.275 86 G CA -0.904 44.208 45.100 0.021 0.000 1.003 86 G HN 0.736 nan 8.290 nan 0.000 0.500 87 R N -0.585 119.917 120.500 0.003 0.000 2.540 87 R HA 0.797 5.146 4.340 0.015 0.000 0.287 87 R C -0.658 175.619 176.300 -0.039 0.000 0.980 87 R CA -0.750 55.340 56.100 -0.018 0.000 0.966 87 R CB 0.794 31.085 30.300 -0.016 0.000 1.106 87 R HN 0.515 nan 8.270 nan 0.000 0.480 88 L N 2.885 124.055 121.223 -0.089 0.000 2.370 88 L HA 0.538 4.887 4.340 0.015 0.000 0.266 88 L C -0.657 176.125 176.870 -0.147 0.000 1.002 88 L CA -1.174 53.586 54.840 -0.133 0.000 0.818 88 L CB 2.129 44.030 42.059 -0.263 0.000 1.325 88 L HN 0.519 nan 8.230 nan 0.000 0.418 89 R N 1.974 122.407 120.500 -0.112 0.000 2.310 89 R HA 0.686 5.035 4.340 0.015 0.000 0.324 89 R C -1.820 174.413 176.300 -0.111 0.000 0.955 89 R CA -0.354 55.684 56.100 -0.103 0.000 0.830 89 R CB 1.387 31.646 30.300 -0.068 0.000 1.154 89 R HN 0.354 nan 8.270 nan 0.000 0.458 90 V N 4.300 124.140 119.914 -0.124 0.000 2.588 90 V HA 0.491 4.620 4.120 0.015 0.000 0.304 90 V C -0.574 175.497 176.094 -0.039 0.000 1.042 90 V CA -0.849 61.401 62.300 -0.083 0.000 0.877 90 V CB 1.980 33.721 31.823 -0.136 0.000 0.996 90 V HN 0.735 nan 8.190 nan 0.000 0.425 91 E N 1.770 121.958 120.200 -0.020 0.000 2.195 91 E HA 0.770 5.129 4.350 0.015 0.000 0.271 91 E C -0.457 176.174 176.600 0.052 0.000 0.923 91 E CA -0.237 56.154 56.400 -0.015 0.000 0.790 91 E CB 2.510 32.160 29.700 -0.083 0.000 1.155 91 E HN 0.740 nan 8.360 nan 0.000 0.402 92 T N -0.483 114.114 114.554 0.071 0.000 2.739 92 T HA 0.591 4.950 4.350 0.015 0.000 0.303 92 T C -1.452 173.304 174.700 0.093 0.000 1.389 92 T CA -0.312 61.871 62.100 0.138 0.000 1.001 92 T CB 1.175 70.170 68.868 0.211 0.000 1.436 92 T HN 0.450 nan 8.240 nan 0.000 0.500 93 A N 1.094 123.962 122.820 0.081 0.000 2.371 93 A HA 0.521 4.850 4.320 0.015 0.000 0.257 93 A C 1.669 179.225 177.584 -0.047 0.000 1.089 93 A CA 0.494 52.487 52.037 -0.072 0.000 0.794 93 A CB 0.117 18.927 19.000 -0.315 0.000 1.029 93 A HN 1.327 nan 8.150 nan 0.000 0.488 94 S N 2.080 117.755 115.700 -0.041 0.000 2.383 94 S HA -0.152 4.326 4.470 0.015 0.000 0.229 94 S C 1.921 176.526 174.600 0.008 0.000 1.030 94 S CA 1.480 59.678 58.200 -0.002 0.000 1.002 94 S CB -0.747 62.449 63.200 -0.007 0.000 0.829 94 S HN 1.376 nan 8.310 nan 0.000 0.467 95 A N 1.550 124.332 122.820 -0.063 0.000 1.883 95 A HA 0.039 4.367 4.320 0.015 0.000 0.217 95 A C 1.941 179.635 177.584 0.182 0.000 1.186 95 A CA 1.669 53.700 52.037 -0.010 0.000 0.624 95 A CB -1.102 17.836 19.000 -0.102 0.000 0.822 95 A HN 0.529 nan 8.150 nan 0.000 0.444 96 F N 0.117 120.156 119.950 0.148 0.000 2.134 96 F HA -0.032 4.503 4.527 0.013 0.000 0.299 96 F C 2.817 178.657 175.800 0.066 0.000 1.097 96 F CA 0.244 58.293 58.000 0.081 0.000 1.264 96 F CB -1.267 37.734 39.000 0.002 0.000 1.001 96 F HN 0.279 nan 8.300 nan 0.000 0.479 97 A N 0.563 123.530 122.820 0.246 0.000 1.845 97 A HA -0.232 4.097 4.320 0.015 0.000 0.215 97 A C 2.081 179.753 177.584 0.147 0.000 1.195 97 A CA 2.108 54.247 52.037 0.170 0.000 0.616 97 A CB -1.196 17.875 19.000 0.119 0.000 0.832 97 A HN 0.488 nan 8.150 nan 0.000 0.443 98 N N -0.934 117.841 118.700 0.125 0.000 2.216 98 N HA -0.035 4.714 4.740 0.015 0.000 0.183 98 N C 1.100 176.680 175.510 0.116 0.000 1.017 98 N CA 0.974 54.084 53.050 0.100 0.000 0.861 98 N CB -0.034 38.493 38.487 0.068 0.000 0.986 98 N HN 0.256 nan 8.380 nan 0.000 0.428 99 L N -0.368 120.952 121.223 0.162 0.000 2.463 99 L HA 0.144 4.493 4.340 0.015 0.000 0.219 99 L C 1.429 178.410 176.870 0.186 0.000 1.088 99 L CA 0.634 55.581 54.840 0.179 0.000 0.849 99 L CB 0.473 42.677 42.059 0.242 0.000 1.012 99 L HN -0.007 nan 8.230 nan 0.000 0.468 100 V N -1.947 118.072 119.914 0.175 0.000 3.134 100 V HA 0.117 4.246 4.120 0.015 0.000 0.222 100 V C 1.940 178.061 176.094 0.046 0.000 1.247 100 V CA 0.301 62.648 62.300 0.078 0.000 1.281 100 V CB 0.264 32.083 31.823 -0.005 0.000 1.169 100 V HN 0.025 nan 8.190 nan 0.000 0.512 101 I N 0.398 121.014 120.570 0.077 0.000 2.193 101 I HA -0.179 4.000 4.170 0.015 0.000 0.240 101 I C 2.358 178.625 176.117 0.251 0.000 1.084 101 I CA 1.893 63.271 61.300 0.129 0.000 1.365 101 I CB -0.207 37.893 38.000 0.166 0.000 1.064 101 I HN 0.229 nan 8.210 nan 0.000 0.410 102 I N 0.948 121.633 120.570 0.193 0.000 2.226 102 I HA -0.189 3.989 4.170 0.015 0.000 0.245 102 I C -0.417 175.802 176.117 0.169 0.000 1.100 102 I CA 1.554 62.959 61.300 0.175 0.000 1.374 102 I CB -1.553 36.521 38.000 0.124 0.000 1.057 102 I HN 0.165 nan 8.210 nan 0.000 0.413 103 P HA -0.115 nan 4.420 nan 0.000 0.220 103 P C 1.139 178.541 177.300 0.170 0.000 1.148 103 P CA 1.314 64.493 63.100 0.131 0.000 0.803 103 P CB 0.042 31.804 31.700 0.103 0.000 0.782 104 A N -1.282 121.680 122.820 0.236 0.000 2.132 104 A HA 0.007 4.335 4.320 0.015 0.000 0.213 104 A C 1.898 179.791 177.584 0.514 0.000 1.154 104 A CA 0.369 52.619 52.037 0.356 0.000 0.753 104 A CB -1.251 17.943 19.000 0.322 0.000 0.826 104 A HN 0.065 nan 8.150 nan 0.000 0.469 105 L N 0.567 122.041 121.223 0.419 0.000 2.079 105 L HA -0.058 4.291 4.340 0.015 0.000 0.210 105 L C -0.844 176.145 176.870 0.197 0.000 1.081 105 L CA 2.065 57.058 54.840 0.255 0.000 0.752 105 L CB -1.162 41.015 42.059 0.196 0.000 0.896 105 L HN 0.159 nan 8.230 nan 0.000 0.433 106 P HA -0.221 nan 4.420 nan 0.000 0.216 106 P C 1.390 178.786 177.300 0.160 0.000 1.150 106 P CA 1.736 64.939 63.100 0.172 0.000 0.843 106 P CB -0.076 31.705 31.700 0.134 0.000 0.787 107 E N -1.206 119.100 120.200 0.178 0.000 2.077 107 E HA -0.225 4.134 4.350 0.015 0.000 0.193 107 E C 1.924 178.556 176.600 0.053 0.000 0.989 107 E CA 0.874 57.359 56.400 0.143 0.000 0.800 107 E CB -1.406 28.441 29.700 0.244 0.000 0.746 107 E HN 0.173 nan 8.360 nan 0.000 0.452 108 F N 1.573 121.397 119.950 -0.209 0.000 2.134 108 F HA -0.147 4.387 4.527 0.012 0.000 0.299 108 F C 2.415 178.121 175.800 -0.157 0.000 1.097 108 F CA 2.000 59.720 58.000 -0.468 0.000 1.264 108 F CB -0.334 37.931 39.000 -1.225 0.000 1.001 108 F HN 0.138 nan 8.300 nan 0.000 0.479 109 H N 0.338 119.362 119.070 -0.076 0.000 2.389 109 H HA -0.111 4.450 4.556 0.009 0.000 0.299 109 H C 2.332 177.568 175.328 -0.154 0.000 1.081 109 H CA 2.134 58.129 56.048 -0.088 0.000 1.345 109 H CB -0.301 29.471 29.762 0.017 0.000 1.393 109 H HN 0.310 nan 8.280 nan 0.000 0.520 110 K N 0.401 120.657 120.400 -0.240 0.000 2.097 110 K HA -0.183 4.146 4.320 0.015 0.000 0.206 110 K C 2.236 178.613 176.600 -0.371 0.000 1.049 110 K CA 1.635 57.750 56.287 -0.286 0.000 0.933 110 K CB -0.039 32.377 32.500 -0.140 0.000 0.717 110 K HN 0.265 nan 8.250 nan 0.000 0.442 111 K N -0.712 119.410 120.400 -0.464 0.000 2.116 111 K HA -0.086 4.243 4.320 0.015 0.000 0.203 111 K C -0.255 175.760 176.600 -0.976 0.000 1.052 111 K CA 0.906 56.763 56.287 -0.716 0.000 0.952 111 K CB 0.241 32.243 32.500 -0.829 0.000 0.729 111 K HN 0.080 nan 8.250 nan 0.000 0.446 112 Y N -0.118 119.865 120.300 -0.528 0.000 2.787 112 Y HA 0.299 4.859 4.550 0.017 0.000 0.352 112 Y C -2.245 173.438 175.900 -0.363 0.000 1.027 112 Y CA -2.549 55.275 58.100 -0.459 0.000 1.219 112 Y CB 1.522 39.605 38.460 -0.629 0.000 1.110 112 Y HN 0.098 nan 8.280 nan 0.000 0.614 113 P HA -0.097 nan 4.420 nan 0.000 0.222 113 P C 0.503 177.802 177.300 -0.002 0.000 1.147 113 P CA 1.515 64.441 63.100 -0.290 0.000 0.790 113 P CB 0.472 32.009 31.700 -0.272 0.000 0.780 114 D N -1.342 119.071 120.400 0.022 0.000 2.402 114 D HA 0.161 4.810 4.640 0.015 0.000 0.216 114 D C 0.590 176.934 176.300 0.073 0.000 1.128 114 D CA 0.046 54.079 54.000 0.056 0.000 0.833 114 D CB 0.435 41.252 40.800 0.029 0.000 0.971 114 D HN 0.236 nan 8.370 nan 0.000 0.503 115 I N 2.071 122.703 120.570 0.103 0.000 2.365 115 I HA 0.109 4.288 4.170 0.015 0.000 0.291 115 I C 0.398 176.602 176.117 0.145 0.000 1.004 115 I CA -0.437 60.939 61.300 0.127 0.000 1.311 115 I CB 1.034 39.156 38.000 0.203 0.000 1.401 115 I HN -0.171 nan 8.210 nan 0.000 0.491 116 Q N 6.567 126.410 119.800 0.072 0.000 2.377 116 Q HA 0.667 5.016 4.340 0.015 0.000 0.271 116 Q C -1.478 174.503 176.000 -0.032 0.000 1.077 116 Q CA -0.974 54.849 55.803 0.033 0.000 0.820 116 Q CB 2.923 31.669 28.738 0.013 0.000 1.347 116 Q HN 0.381 nan 8.270 nan 0.000 0.444 117 I N 2.189 122.722 120.570 -0.062 0.000 2.418 117 I HA 0.262 4.441 4.170 0.015 0.000 0.287 117 I C -0.964 175.094 176.117 -0.098 0.000 1.008 117 I CA -0.739 60.473 61.300 -0.147 0.000 1.104 117 I CB 1.518 39.396 38.000 -0.203 0.000 1.264 117 I HN 0.693 nan 8.210 nan 0.000 0.438 118 D N 6.131 126.471 120.400 -0.100 0.000 2.393 118 D HA 0.205 4.854 4.640 0.015 0.000 0.232 118 D C -0.161 176.094 176.300 -0.074 0.000 1.192 118 D CA -0.179 53.779 54.000 -0.070 0.000 0.882 118 D CB 1.324 42.088 40.800 -0.060 0.000 1.038 118 D HN 0.195 nan 8.370 nan 0.000 0.499 119 L N 2.887 124.082 121.223 -0.047 0.000 2.270 119 L HA 0.448 4.797 4.340 0.015 0.000 0.286 119 L C 0.411 177.274 176.870 -0.013 0.000 1.059 119 L CA -0.383 54.443 54.840 -0.023 0.000 0.839 119 L CB 0.947 43.016 42.059 0.017 0.000 1.221 119 L HN 0.250 nan 8.230 nan 0.000 0.431 120 G N 4.155 112.940 108.800 -0.024 0.000 2.377 120 G HA2 0.540 4.509 3.960 0.015 0.000 0.299 120 G HA3 0.540 4.509 3.960 0.015 0.000 0.299 120 G C -1.228 173.666 174.900 -0.011 0.000 1.150 120 G CA -0.405 44.679 45.100 -0.026 0.000 0.847 120 G HN 0.426 nan 8.290 nan 0.000 0.501 121 V N 1.046 120.955 119.914 -0.009 0.000 2.513 121 V HA 0.808 4.936 4.120 0.015 0.000 0.299 121 V C -0.025 176.059 176.094 -0.016 0.000 1.035 121 V CA -0.291 62.008 62.300 -0.001 0.000 0.889 121 V CB 1.891 33.717 31.823 0.004 0.000 0.988 121 V HN 0.924 nan 8.190 nan 0.000 0.440 122 S N 3.018 118.709 115.700 -0.015 0.000 2.604 122 S HA 0.252 4.731 4.470 0.015 0.000 0.296 122 S C -1.564 173.026 174.600 -0.018 0.000 1.097 122 S CA -0.723 57.463 58.200 -0.024 0.000 0.883 122 S CB 1.433 64.617 63.200 -0.027 0.000 1.081 122 S HN 0.768 nan 8.310 nan 0.000 0.448 123 D N 3.354 123.736 120.400 -0.030 0.000 2.608 123 D HA 0.571 5.220 4.640 0.015 0.000 0.224 123 D C 0.985 177.291 176.300 0.010 0.000 1.123 123 D CA 1.617 55.610 54.000 -0.012 0.000 1.030 123 D CB 0.162 40.963 40.800 0.001 0.000 1.093 123 D HN 1.009 nan 8.370 nan 0.000 0.497 129 L N -0.476 120.864 121.223 0.196 0.000 2.354 129 L HA 0.530 4.879 4.340 0.015 0.000 0.212 129 L C 2.028 178.937 176.870 0.064 0.000 1.091 129 L CA 1.611 56.520 54.840 0.115 0.000 0.828 129 L CB -1.898 40.220 42.059 0.098 0.000 0.973 129 L HN 0.121 nan 8.230 nan 0.000 0.461 130 A N 0.155 123.010 122.820 0.058 0.000 1.933 130 A HA -0.155 4.173 4.320 0.015 0.000 0.218 130 A C 2.194 179.785 177.584 0.012 0.000 1.175 130 A CA 1.681 53.736 52.037 0.031 0.000 0.628 130 A CB -0.509 18.509 19.000 0.030 0.000 0.814 130 A HN 0.420 nan 8.150 nan 0.000 0.444 131 E N -1.018 119.181 120.200 -0.002 0.000 2.435 131 E HA 0.032 4.391 4.350 0.015 0.000 0.195 131 E C 0.125 176.707 176.600 -0.030 0.000 1.029 131 E CA 0.211 56.589 56.400 -0.035 0.000 0.865 131 E CB -0.290 29.357 29.700 -0.090 0.000 0.833 131 E HN 0.599 nan 8.360 nan 0.000 0.510 132 N N -0.539 118.162 118.700 0.001 0.000 2.714 132 N HA -0.165 4.584 4.740 0.015 0.000 0.253 132 N C -1.359 174.151 175.510 -0.001 0.000 1.024 132 N CA 0.284 53.344 53.050 0.017 0.000 0.726 132 N CB -0.725 37.770 38.487 0.012 0.000 0.908 132 N HN -0.093 nan 8.380 nan 0.000 0.542 133 V N 0.480 120.381 119.914 -0.021 0.000 2.508 133 V HA 0.049 4.178 4.120 0.015 0.000 0.281 133 V C 1.306 177.434 176.094 0.057 0.000 1.041 133 V CA -0.131 62.141 62.300 -0.048 0.000 1.016 133 V CB 1.430 33.116 31.823 -0.228 0.000 0.984 133 V HN 0.329 nan 8.190 nan 0.000 0.478 134 D N 2.486 122.915 120.400 0.047 0.000 2.137 134 D HA 0.024 4.673 4.640 0.015 0.000 0.202 134 D C 0.617 177.030 176.300 0.189 0.000 0.970 134 D CA 1.455 55.520 54.000 0.108 0.000 0.837 134 D CB 0.440 41.275 40.800 0.059 0.000 0.981 134 D HN 0.774 nan 8.370 nan 0.000 0.475 135 C N -1.603 117.768 119.300 0.117 0.000 3.306 135 C HA 0.863 5.332 4.460 0.015 0.000 0.335 135 C C -1.397 173.618 174.990 0.043 0.000 1.382 135 C CA -1.032 58.032 59.018 0.076 0.000 1.254 135 C CB 1.443 29.192 27.740 0.015 0.000 1.555 135 C HN 0.252 nan 8.230 nan 0.000 0.463 136 A N 0.716 123.543 122.820 0.011 0.000 2.515 136 A HA 0.863 5.192 4.320 0.015 0.000 0.298 136 A C -1.536 176.064 177.584 0.027 0.000 1.059 136 A CA -0.470 51.599 52.037 0.053 0.000 0.698 136 A CB 0.950 20.023 19.000 0.122 0.000 1.289 136 A HN 0.975 nan 8.150 nan 0.000 0.404 137 I N 2.212 122.822 120.570 0.068 0.000 2.312 137 I HA 0.481 4.660 4.170 0.015 0.000 0.290 137 I C 0.322 176.538 176.117 0.164 0.000 1.008 137 I CA 0.084 61.414 61.300 0.050 0.000 1.226 137 I CB 1.074 39.067 38.000 -0.011 0.000 1.371 137 I HN 0.514 nan 8.210 nan 0.000 0.468 138 R N 4.381 124.980 120.500 0.164 0.000 2.807 138 R HA 0.899 5.248 4.340 0.015 0.000 0.276 138 R C -1.040 175.427 176.300 0.279 0.000 0.979 138 R CA -1.132 55.103 56.100 0.226 0.000 0.928 138 R CB 2.342 32.735 30.300 0.154 0.000 1.191 138 R HN 0.606 nan 8.270 nan 0.000 0.471 139 A N 0.404 123.400 122.820 0.293 0.000 2.337 139 A HA 0.864 5.193 4.320 0.015 0.000 0.329 139 A C -0.162 177.546 177.584 0.207 0.000 1.146 139 A CA -0.128 52.072 52.037 0.273 0.000 0.800 139 A CB 1.657 20.842 19.000 0.309 0.000 1.220 139 A HN 0.863 nan 8.150 nan 0.000 0.472 140 G N 0.104 109.040 108.800 0.227 0.000 2.362 140 G HA2 0.374 4.343 3.960 0.015 0.000 0.656 140 G HA3 0.374 4.343 3.960 0.015 0.000 0.656 140 G C -0.262 174.740 174.900 0.170 0.000 1.376 140 G CA -0.276 44.916 45.100 0.153 0.000 0.971 140 G HN 0.966 nan 8.290 nan 0.000 0.636 147 L N 1.546 122.691 121.223 -0.129 0.000 2.303 147 L HA 0.713 5.062 4.340 0.015 0.000 0.256 147 L C -0.833 176.008 176.870 -0.048 0.000 1.034 147 L CA -1.313 53.454 54.840 -0.121 0.000 0.832 147 L CB 1.469 43.414 42.059 -0.189 0.000 1.403 147 L HN 0.114 nan 8.230 nan 0.000 0.419 148 I N 1.486 122.071 120.570 0.026 0.000 2.336 148 I HA 0.525 4.703 4.170 0.015 0.000 0.292 148 I C 0.123 176.301 176.117 0.101 0.000 0.991 148 I CA -0.288 61.064 61.300 0.086 0.000 1.227 148 I CB 1.181 39.284 38.000 0.171 0.000 1.366 148 I HN 0.566 nan 8.210 nan 0.000 0.466 149 A N 6.899 129.753 122.820 0.057 0.000 2.330 149 A HA 0.794 5.123 4.320 0.015 0.000 0.313 149 A C -0.297 177.403 177.584 0.194 0.000 1.124 149 A CA -0.726 51.341 52.037 0.050 0.000 0.774 149 A CB 1.157 20.036 19.000 -0.202 0.000 1.198 149 A HN 0.657 nan 8.150 nan 0.000 0.465 150 R N 1.699 122.349 120.500 0.249 0.000 2.388 150 R HA 0.329 4.678 4.340 0.015 0.000 0.314 150 R C -0.326 176.053 176.300 0.132 0.000 0.959 150 R CA -0.477 55.737 56.100 0.189 0.000 0.851 150 R CB 0.796 31.185 30.300 0.148 0.000 1.168 150 R HN 0.766 nan 8.270 nan 0.000 0.472 151 R N 5.015 125.525 120.500 0.018 0.000 2.421 151 R HA 0.082 4.431 4.340 0.015 0.000 0.305 151 R C 0.443 176.592 176.300 -0.251 0.000 1.039 151 R CA 0.416 56.316 56.100 -0.334 0.000 1.003 151 R CB 0.429 30.538 30.300 -0.318 0.000 0.959 151 R HN 0.764 nan 8.270 nan 0.000 0.427 152 I N 1.154 121.535 120.570 -0.316 0.000 2.512 152 I HA -0.023 4.156 4.170 0.015 0.000 0.247 152 I C 1.254 177.219 176.117 -0.253 0.000 1.094 152 I CA 0.685 61.834 61.300 -0.252 0.000 1.427 152 I CB 0.207 38.040 38.000 -0.278 0.000 1.149 152 I HN 0.573 nan 8.210 nan 0.000 0.438 153 T N -1.326 113.053 114.554 -0.292 0.000 2.658 153 T HA 0.271 4.630 4.350 0.015 0.000 0.306 153 T C -1.592 172.964 174.700 -0.241 0.000 1.544 153 T CA -0.611 61.341 62.100 -0.246 0.000 0.991 153 T CB 1.603 70.319 68.868 -0.253 0.000 1.774 153 T HN 0.126 nan 8.240 nan 0.000 0.479 157 F N 0.798 120.750 119.950 0.003 0.000 2.522 157 F HA 0.576 5.113 4.527 0.016 0.000 0.324 157 F C -0.127 175.665 175.800 -0.014 0.000 1.077 157 F CA -0.881 57.107 58.000 -0.020 0.000 0.944 157 F CB 1.983 40.935 39.000 -0.080 0.000 1.175 157 F HN 0.018 nan 8.300 nan 0.000 0.468 158 V N 2.169 122.183 119.914 0.167 0.000 2.540 158 V HA 0.677 4.806 4.120 0.015 0.000 0.302 158 V C -0.278 175.874 176.094 0.096 0.000 1.035 158 V CA -1.168 61.200 62.300 0.114 0.000 0.873 158 V CB 1.526 33.388 31.823 0.065 0.000 0.992 158 V HN 0.894 nan 8.190 nan 0.000 0.428 159 A N 4.167 127.057 122.820 0.117 0.000 2.409 159 A HA 0.688 5.016 4.320 0.015 0.000 0.267 159 A C 0.164 177.795 177.584 0.077 0.000 1.127 159 A CA -0.022 52.080 52.037 0.109 0.000 0.795 159 A CB -0.188 18.982 19.000 0.283 0.000 1.061 159 A HN 1.501 nan 8.150 nan 0.000 0.502 160 C N -0.078 119.236 119.300 0.023 0.000 3.321 160 C HA 0.991 5.460 4.460 0.015 0.000 0.329 160 C C -0.152 174.808 174.990 -0.050 0.000 1.394 160 C CA -0.153 58.869 59.018 0.006 0.000 1.291 160 C CB 1.012 28.752 27.740 0.001 0.000 1.606 160 C HN 1.945 nan 8.230 nan 0.000 0.463 161 A N 0.765 123.566 122.820 -0.032 0.000 2.594 161 A HA 0.938 5.267 4.320 0.015 0.000 0.291 161 A C -0.165 177.424 177.584 0.010 0.000 1.105 161 A CA 0.356 52.340 52.037 -0.089 0.000 0.694 161 A CB 0.991 19.905 19.000 -0.144 0.000 1.291 161 A HN 2.487 nan 8.150 nan 0.000 0.410 162 S N 0.077 115.791 115.700 0.023 0.000 2.593 162 S HA 0.265 4.743 4.470 0.015 0.000 0.269 162 S C 1.067 175.749 174.600 0.138 0.000 1.334 162 S CA 0.084 58.327 58.200 0.071 0.000 1.015 162 S CB 0.711 63.950 63.200 0.065 0.000 0.912 162 S HN 0.759 nan 8.310 nan 0.000 0.541 163 R N 0.695 121.253 120.500 0.096 0.000 2.094 163 R HA -0.185 4.164 4.340 0.015 0.000 0.239 163 R C 1.983 178.351 176.300 0.113 0.000 1.137 163 R CA 2.347 58.503 56.100 0.093 0.000 0.943 163 R CB -0.756 29.580 30.300 0.060 0.000 0.850 163 R HN 0.961 nan 8.270 nan 0.000 0.433 164 D N -0.418 120.050 120.400 0.113 0.000 2.123 164 D HA -0.222 4.427 4.640 0.015 0.000 0.196 164 D C 1.729 178.131 176.300 0.170 0.000 0.992 164 D CA 1.170 55.239 54.000 0.114 0.000 0.833 164 D CB -0.167 40.692 40.800 0.098 0.000 0.954 164 D HN 0.207 nan 8.370 nan 0.000 0.455 165 F N 0.805 120.806 119.950 0.084 0.000 2.095 165 F HA -0.090 4.446 4.527 0.015 0.000 0.298 165 F C 1.845 177.763 175.800 0.198 0.000 1.104 165 F CA 1.403 59.484 58.000 0.136 0.000 1.232 165 F CB -0.222 38.794 39.000 0.027 0.000 0.987 165 F HN 0.011 nan 8.300 nan 0.000 0.475 166 L N 0.434 121.791 121.223 0.222 0.000 2.465 166 L HA -0.119 4.230 4.340 0.015 0.000 0.224 166 L C 2.087 178.969 176.870 0.019 0.000 1.145 166 L CA 1.294 56.204 54.840 0.117 0.000 0.834 166 L CB -0.800 41.366 42.059 0.180 0.000 0.944 166 L HN 0.393 nan 8.230 nan 0.000 0.451 167 E N -0.290 119.918 120.200 0.013 0.000 2.472 167 E HA -0.038 4.321 4.350 0.015 0.000 0.196 167 E C 1.643 178.200 176.600 -0.073 0.000 1.033 167 E CA -0.034 56.357 56.400 -0.016 0.000 0.886 167 E CB 0.267 29.971 29.700 0.006 0.000 0.944 167 E HN 0.420 nan 8.360 nan 0.000 0.492 168 R N -0.079 120.346 120.500 -0.126 0.000 2.476 168 R HA 0.258 4.607 4.340 0.015 0.000 0.276 168 R C -0.047 175.884 176.300 -0.614 0.000 0.941 168 R CA 0.001 55.927 56.100 -0.290 0.000 1.088 168 R CB 0.658 30.813 30.300 -0.241 0.000 1.216 168 R HN 0.197 nan 8.270 nan 0.000 0.533 169 H N -0.174 118.681 119.070 -0.359 0.000 3.012 169 H HA 0.313 4.877 4.556 0.015 0.000 0.367 169 H C -2.609 172.573 175.328 -0.243 0.000 1.211 169 H CA -2.040 53.759 56.048 -0.413 0.000 1.139 169 H CB 2.371 31.538 29.762 -0.991 0.000 1.838 169 H HN -0.170 nan 8.280 nan 0.000 0.550 170 P HA 0.095 nan 4.420 nan 0.000 0.274 170 P C -0.401 176.955 177.300 0.094 0.000 1.246 170 P CA -0.586 62.531 63.100 0.029 0.000 0.795 170 P CB 0.854 32.567 31.700 0.022 0.000 1.006 171 V N 2.888 122.854 119.914 0.087 0.000 2.383 171 V HA 0.258 4.387 4.120 0.015 0.000 0.275 171 V C -2.048 174.097 176.094 0.085 0.000 1.036 171 V CA -1.700 60.667 62.300 0.113 0.000 0.889 171 V CB 0.629 32.506 31.823 0.090 0.000 0.985 171 V HN 0.564 nan 8.190 nan 0.000 0.459 172 P HA 0.131 nan 4.420 nan 0.000 0.268 172 P C 0.090 177.395 177.300 0.010 0.000 1.204 172 P CA -0.009 63.107 63.100 0.027 0.000 0.768 172 P CB 0.649 32.343 31.700 -0.009 0.000 0.842 173 Q N 0.585 120.396 119.800 0.018 0.000 2.350 173 Q HA 0.073 4.422 4.340 0.015 0.000 0.225 173 Q C 0.133 176.184 176.000 0.086 0.000 0.878 173 Q CA 0.905 56.745 55.803 0.062 0.000 0.935 173 Q CB 0.407 29.193 28.738 0.081 0.000 1.099 173 Q HN 0.628 nan 8.270 nan 0.000 0.527 174 H N -0.995 117.983 119.070 -0.152 0.000 3.012 174 H HA 0.189 4.754 4.556 0.015 0.000 0.367 174 H C -2.228 172.775 175.328 -0.542 0.000 1.211 174 H CA -1.667 54.192 56.048 -0.315 0.000 1.139 174 H CB 2.635 32.316 29.762 -0.136 0.000 1.838 174 H HN -0.304 nan 8.280 nan 0.000 0.550 175 P HA -0.106 nan 4.420 nan 0.000 0.218 175 P C 1.209 178.334 177.300 -0.291 0.000 1.146 175 P CA 1.393 63.946 63.100 -0.913 0.000 0.813 175 P CB 0.286 31.274 31.700 -1.186 0.000 0.778 176 S N -0.603 115.130 115.700 0.055 0.000 2.419 176 S HA -0.151 4.328 4.470 0.015 0.000 0.233 176 S C 1.435 176.022 174.600 -0.021 0.000 1.016 176 S CA 1.158 59.386 58.200 0.047 0.000 0.974 176 S CB -0.987 62.244 63.200 0.052 0.000 0.786 176 S HN 0.257 nan 8.310 nan 0.000 0.492 177 D N 1.633 122.017 120.400 -0.027 0.000 2.265 177 D HA -0.042 4.607 4.640 0.015 0.000 0.208 177 D C 1.543 177.820 176.300 -0.038 0.000 0.977 177 D CA 0.685 54.665 54.000 -0.033 0.000 0.871 177 D CB -0.201 40.587 40.800 -0.020 0.000 0.925 177 D HN 0.387 nan 8.370 nan 0.000 0.485 178 L N 0.416 121.609 121.223 -0.050 0.000 2.395 178 L HA -0.031 4.318 4.340 0.015 0.000 0.218 178 L C 2.170 179.009 176.870 -0.052 0.000 1.130 178 L CA 0.512 55.334 54.840 -0.030 0.000 0.826 178 L CB -0.206 41.849 42.059 -0.008 0.000 0.941 178 L HN -0.056 nan 8.230 nan 0.000 0.451 179 E N 0.756 120.922 120.200 -0.058 0.000 2.077 179 E HA -0.198 4.161 4.350 0.015 0.000 0.193 179 E C 1.561 178.118 176.600 -0.071 0.000 0.989 179 E CA 1.303 57.667 56.400 -0.061 0.000 0.800 179 E CB 0.209 29.879 29.700 -0.050 0.000 0.746 179 E HN 0.522 nan 8.360 nan 0.000 0.452 180 K N -1.658 118.693 120.400 -0.082 0.000 2.711 180 K HA 0.134 4.463 4.320 0.015 0.000 0.197 180 K C 1.547 178.063 176.600 -0.140 0.000 1.535 180 K CA -0.022 56.200 56.287 -0.108 0.000 1.170 180 K CB 0.080 32.531 32.500 -0.081 0.000 1.596 180 K HN -0.100 nan 8.250 nan 0.000 0.584 181 N N 0.564 119.205 118.700 -0.099 0.000 2.333 181 N HA 0.005 4.754 4.740 0.015 0.000 0.178 181 N C -0.570 174.894 175.510 -0.077 0.000 1.018 181 N CA 0.646 53.646 53.050 -0.083 0.000 0.882 181 N CB 0.475 38.937 38.487 -0.042 0.000 0.984 181 N HN 0.104 nan 8.380 nan 0.000 0.434 182 C N 1.106 120.377 119.300 -0.049 0.000 2.397 182 C HA 0.393 4.861 4.460 0.015 0.000 0.325 182 C C -0.815 174.229 174.990 0.090 0.000 1.201 182 C CA -1.166 57.897 59.018 0.075 0.000 1.377 182 C CB -0.551 27.284 27.740 0.159 0.000 2.038 182 C HN 0.234 nan 8.230 nan 0.000 0.457 183 Y N 2.357 122.789 120.300 0.221 0.000 2.597 183 Y HA 0.323 4.882 4.550 0.015 0.000 0.336 183 Y C 0.977 176.886 175.900 0.015 0.000 1.216 183 Y CA 0.484 58.657 58.100 0.122 0.000 1.463 183 Y CB 0.420 38.965 38.460 0.142 0.000 1.303 183 Y HN 0.603 nan 8.280 nan 0.000 0.576 184 V N 0.987 121.032 119.914 0.218 0.000 2.975 184 V HA 0.656 4.784 4.120 0.015 0.000 0.318 184 V C -0.393 175.788 176.094 0.144 0.000 1.077 184 V CA -1.255 61.130 62.300 0.142 0.000 1.000 184 V CB 1.520 33.410 31.823 0.111 0.000 1.066 184 V HN 0.408 nan 8.190 nan 0.000 0.452 185 V N 2.667 122.627 119.914 0.076 0.000 2.455 185 V HA 0.526 4.654 4.120 0.015 0.000 0.273 185 V C 1.274 177.505 176.094 0.228 0.000 1.045 185 V CA 0.634 62.977 62.300 0.072 0.000 0.976 185 V CB 0.468 32.222 31.823 -0.115 0.000 0.993 185 V HN 1.261 nan 8.190 nan 0.000 0.475 186 G N 3.379 112.187 108.800 0.013 0.000 2.569 186 G HA2 0.295 4.264 3.960 0.015 0.000 0.249 186 G HA3 0.295 4.264 3.960 0.015 0.000 0.249 186 G C -1.203 173.793 174.900 0.161 0.000 1.216 186 G CA -0.056 44.967 45.100 -0.130 0.000 0.845 186 G HN 0.670 nan 8.290 nan 0.000 0.568 187 Y N 1.898 122.210 120.300 0.020 0.000 2.329 187 Y HA 0.542 5.101 4.550 0.014 0.000 0.328 187 Y C -0.599 175.280 175.900 -0.036 0.000 0.992 187 Y CA -1.461 56.593 58.100 -0.076 0.000 1.151 187 Y CB 1.071 39.372 38.460 -0.265 0.000 1.150 187 Y HN 0.589 nan 8.280 nan 0.000 0.450 188 F N 4.190 123.897 119.950 -0.405 0.000 2.541 188 F HA 0.712 5.248 4.527 0.015 0.000 0.331 188 F C -1.557 174.085 175.800 -0.264 0.000 1.057 188 F CA -1.487 56.372 58.000 -0.235 0.000 0.975 188 F CB 0.970 39.862 39.000 -0.179 0.000 1.246 188 F HN 0.202 nan 8.300 nan 0.000 0.484 189 L N 3.592 124.831 121.223 0.027 0.000 2.315 189 L HA 0.230 4.579 4.340 0.015 0.000 0.283 189 L C -1.266 175.585 176.870 -0.032 0.000 1.089 189 L CA -1.716 53.095 54.840 -0.047 0.000 0.833 189 L CB 1.299 43.386 42.059 0.047 0.000 1.170 189 L HN 0.567 nan 8.230 nan 0.000 0.442 190 P HA -0.172 nan 4.420 nan 0.000 0.218 190 P C 0.183 177.487 177.300 0.006 0.000 1.146 190 P CA 1.169 64.198 63.100 -0.118 0.000 0.813 190 P CB 0.002 31.609 31.700 -0.154 0.000 0.778 198 F N 0.242 120.018 119.950 -0.290 0.000 2.385 198 F HA 0.401 4.937 4.527 0.015 0.000 0.336 198 F C 0.589 176.056 175.800 -0.554 0.000 1.100 198 F CA -0.483 57.290 58.000 -0.378 0.000 1.116 198 F CB 1.138 40.023 39.000 -0.192 0.000 1.166 198 F HN 0.251 nan 8.300 nan 0.000 0.511 199 H N 2.316 121.242 119.070 -0.240 0.000 2.589 199 H HA 0.392 4.956 4.556 0.014 0.000 0.335 199 H C -1.101 174.019 175.328 -0.346 0.000 1.019 199 H CA -0.442 55.505 56.048 -0.167 0.000 1.213 199 H CB 1.353 31.050 29.762 -0.108 0.000 1.472 199 H HN 0.348 nan 8.280 nan 0.000 0.508 200 F N 1.254 121.298 119.950 0.156 0.000 2.556 200 F HA 0.567 5.103 4.527 0.015 0.000 0.327 200 F C 0.165 176.169 175.800 0.340 0.000 1.059 200 F CA -0.938 57.188 58.000 0.209 0.000 0.953 200 F CB 1.825 40.891 39.000 0.110 0.000 1.227 200 F HN 0.263 nan 8.300 nan 0.000 0.478 201 R N 1.659 122.505 120.500 0.577 0.000 2.621 201 R HA 0.604 4.953 4.340 0.015 0.000 0.284 201 R C -1.524 174.874 176.300 0.164 0.000 0.998 201 R CA -0.849 55.462 56.100 0.352 0.000 0.895 201 R CB 1.961 32.369 30.300 0.180 0.000 1.195 201 R HN 0.866 nan 8.270 nan 0.000 0.450 202 R N 3.303 123.733 120.500 -0.118 0.000 2.518 202 R HA 0.321 4.670 4.340 0.015 0.000 0.296 202 R C 0.101 176.259 176.300 -0.236 0.000 1.080 202 R CA 0.503 56.343 56.100 -0.434 0.000 0.922 202 R CB 1.308 30.866 30.300 -1.237 0.000 1.184 202 R HN 0.919 nan 8.270 nan 0.000 0.445 203 G N 3.755 112.469 108.800 -0.143 0.000 2.660 203 G HA2 -0.439 3.530 3.960 0.015 0.000 0.321 203 G HA3 -0.439 3.530 3.960 0.015 0.000 0.321 203 G C 0.375 175.254 174.900 -0.034 0.000 1.246 203 G CA 0.537 45.590 45.100 -0.080 0.000 1.000 203 G HN 0.665 nan 8.290 nan 0.000 0.550 204 N N 2.279 120.968 118.700 -0.019 0.000 2.463 204 N HA 0.068 4.817 4.740 0.015 0.000 0.181 204 N C 0.770 176.307 175.510 0.045 0.000 1.078 204 N CA 0.836 53.895 53.050 0.014 0.000 0.902 204 N CB 0.097 38.593 38.487 0.015 0.000 0.970 204 N HN 0.731 nan 8.380 nan 0.000 0.451 205 E N 1.201 121.427 120.200 0.043 0.000 2.360 205 E HA 0.144 4.502 4.350 0.015 0.000 0.269 205 E C -0.386 176.339 176.600 0.208 0.000 1.022 205 E CA 0.429 56.905 56.400 0.127 0.000 0.887 205 E CB 0.688 30.470 29.700 0.137 0.000 0.990 205 E HN 0.153 nan 8.360 nan 0.000 0.426 206 E N 2.400 122.743 120.200 0.239 0.000 2.278 206 E HA 0.328 4.687 4.350 0.015 0.000 0.272 206 E C -1.139 175.617 176.600 0.261 0.000 0.890 206 E CA -0.645 55.914 56.400 0.264 0.000 0.770 206 E CB 1.376 31.182 29.700 0.176 0.000 1.212 206 E HN 0.279 nan 8.360 nan 0.000 0.415 207 I N -0.801 119.940 120.570 0.285 0.000 2.865 207 I HA 0.489 4.667 4.170 0.015 0.000 0.302 207 I C -0.628 175.605 176.117 0.193 0.000 1.140 207 I CA -0.984 60.437 61.300 0.201 0.000 1.021 207 I CB 1.867 39.941 38.000 0.123 0.000 1.233 207 I HN 0.414 nan 8.210 nan 0.000 0.427 208 E N 3.609 123.876 120.200 0.111 0.000 2.216 208 E HA 0.685 5.044 4.350 0.015 0.000 0.260 208 E C -2.001 174.558 176.600 -0.069 0.000 0.880 208 E CA -0.807 55.558 56.400 -0.058 0.000 0.765 208 E CB 2.323 32.031 29.700 0.013 0.000 1.174 208 E HN 0.732 nan 8.360 nan 0.000 0.417 209 V N 3.311 123.169 119.914 -0.093 0.000 2.656 209 V HA 0.543 4.672 4.120 0.015 0.000 0.307 209 V C -1.200 174.789 176.094 -0.174 0.000 1.051 209 V CA -0.379 61.873 62.300 -0.080 0.000 0.893 209 V CB 2.198 34.002 31.823 -0.031 0.000 0.999 209 V HN 0.690 nan 8.190 nan 0.000 0.426 210 S N 5.067 120.677 115.700 -0.150 0.000 2.448 210 S HA 0.693 5.172 4.470 0.015 0.000 0.320 210 S C 0.300 174.810 174.600 -0.150 0.000 1.071 210 S CA 0.019 58.108 58.200 -0.185 0.000 1.113 210 S CB 1.140 64.290 63.200 -0.082 0.000 0.972 210 S HN 1.257 nan 8.310 nan 0.000 0.465 211 G N 2.308 110.969 108.800 -0.232 0.000 2.507 211 G HA2 0.390 4.359 3.960 0.015 0.000 0.271 211 G HA3 0.390 4.359 3.960 0.015 0.000 0.271 211 G C -0.210 174.712 174.900 0.035 0.000 1.189 211 G CA -0.699 44.333 45.100 -0.113 0.000 0.859 211 G HN 0.592 nan 8.290 nan 0.000 0.542 212 R N -0.521 119.995 120.500 0.028 0.000 2.594 212 R HA 0.364 4.713 4.340 0.015 0.000 0.272 212 R C -0.809 175.645 176.300 0.257 0.000 1.074 212 R CA 0.089 56.217 56.100 0.045 0.000 1.105 212 R CB 0.716 30.979 30.300 -0.062 0.000 1.008 212 R HN 0.684 nan 8.270 nan 0.000 0.472 213 Y N -2.189 118.245 120.300 0.223 0.000 2.588 213 Y HA 0.451 5.010 4.550 0.015 0.000 0.343 213 Y C -0.606 175.388 175.900 0.157 0.000 1.065 213 Y CA -1.129 57.117 58.100 0.244 0.000 1.038 213 Y CB 1.044 39.574 38.460 0.115 0.000 1.297 213 Y HN 0.334 nan 8.280 nan 0.000 0.467 217 A N 0.720 123.584 122.820 0.074 0.000 2.430 217 A HA 0.827 5.155 4.320 0.015 0.000 0.300 217 A C -0.117 177.002 177.584 -0.775 0.000 1.124 217 A CA -0.063 51.913 52.037 -0.102 0.000 0.766 217 A CB 0.997 20.022 19.000 0.042 0.000 1.328 217 A HN 1.784 nan 8.150 nan 0.000 0.424 218 N N 0.479 118.602 118.700 -0.963 0.000 2.365 218 N HA 0.180 4.929 4.740 0.015 0.000 0.257 218 N C -0.641 174.438 175.510 -0.719 0.000 1.287 218 N CA -0.156 52.093 53.050 -1.334 0.000 0.882 218 N CB 0.994 38.563 38.487 -1.530 0.000 1.250 218 N HN 0.595 nan 8.380 nan 0.000 0.507 219 E N 0.147 120.108 120.200 -0.397 0.000 2.354 219 E HA 0.139 4.497 4.350 0.015 0.000 0.283 219 E C -0.209 176.448 176.600 0.096 0.000 0.938 219 E CA -0.124 56.223 56.400 -0.089 0.000 0.777 219 E CB 1.690 31.331 29.700 -0.099 0.000 1.222 219 E HN 0.054 nan 8.360 nan 0.000 0.423 220 S N 1.714 117.483 115.700 0.115 0.000 2.428 220 S HA -0.146 4.333 4.470 0.015 0.000 0.230 220 S C 1.674 176.350 174.600 0.126 0.000 1.014 220 S CA 1.824 60.106 58.200 0.136 0.000 0.957 220 S CB -0.486 62.704 63.200 -0.017 0.000 0.784 220 S HN 0.625 nan 8.310 nan 0.000 0.499 221 T N 0.729 115.313 114.554 0.050 0.000 2.857 221 T HA -0.119 4.240 4.350 0.015 0.000 0.266 221 T C 2.112 176.839 174.700 0.045 0.000 1.048 221 T CA 1.774 63.889 62.100 0.026 0.000 1.139 221 T CB -1.532 67.336 68.868 0.001 0.000 0.874 221 T HN 0.641 nan 8.240 nan 0.000 0.455 222 T N -1.192 113.396 114.554 0.057 0.000 2.904 222 T HA -0.085 4.274 4.350 0.015 0.000 0.267 222 T C 1.776 176.538 174.700 0.104 0.000 1.059 222 T CA 0.945 63.078 62.100 0.054 0.000 1.137 222 T CB -0.985 67.901 68.868 0.031 0.000 0.879 222 T HN 0.428 nan 8.240 nan 0.000 0.467 223 Y N 1.622 121.934 120.300 0.021 0.000 2.128 223 Y HA 0.013 4.571 4.550 0.014 0.000 0.284 223 Y C 2.171 178.079 175.900 0.013 0.000 1.154 223 Y CA 1.002 59.134 58.100 0.055 0.000 1.149 223 Y CB -0.482 38.072 38.460 0.158 0.000 0.976 223 Y HN 0.183 nan 8.280 nan 0.000 0.505 224 L N -0.714 120.534 121.223 0.043 0.000 2.072 224 L HA -0.144 4.205 4.340 0.015 0.000 0.205 224 L C 2.639 179.459 176.870 -0.083 0.000 1.079 224 L CA 1.287 56.078 54.840 -0.082 0.000 0.752 224 L CB -0.870 41.161 42.059 -0.046 0.000 0.906 224 L HN 0.386 nan 8.230 nan 0.000 0.436 225 A N -0.023 122.775 122.820 -0.037 0.000 1.917 225 A HA -0.281 4.048 4.320 0.015 0.000 0.219 225 A C 2.426 179.983 177.584 -0.045 0.000 1.182 225 A CA 2.004 54.022 52.037 -0.032 0.000 0.633 225 A CB -0.754 18.240 19.000 -0.010 0.000 0.819 225 A HN 0.525 nan 8.150 nan 0.000 0.448 226 A N -0.338 122.450 122.820 -0.053 0.000 1.902 226 A HA 0.174 4.503 4.320 0.015 0.000 0.217 226 A C 2.538 180.054 177.584 -0.114 0.000 1.181 226 A CA 2.149 54.147 52.037 -0.066 0.000 0.623 226 A CB -1.083 17.885 19.000 -0.053 0.000 0.818 226 A HN 1.121 nan 8.150 nan 0.000 0.443 227 A N -0.095 122.614 122.820 -0.185 0.000 1.883 227 A HA -0.199 4.130 4.320 0.015 0.000 0.217 227 A C 2.230 179.743 177.584 -0.120 0.000 1.186 227 A CA 1.658 53.571 52.037 -0.207 0.000 0.624 227 A CB -0.522 18.313 19.000 -0.274 0.000 0.822 227 A HN 0.546 nan 8.150 nan 0.000 0.444 228 R N -0.623 119.824 120.500 -0.089 0.000 2.127 228 R HA -0.084 4.265 4.340 0.015 0.000 0.238 228 R C 2.157 178.445 176.300 -0.020 0.000 1.134 228 R CA 1.100 57.172 56.100 -0.047 0.000 0.975 228 R CB -0.405 29.870 30.300 -0.042 0.000 0.865 228 R HN 0.510 nan 8.270 nan 0.000 0.447 229 A N 0.040 122.846 122.820 -0.023 0.000 2.206 229 A HA 0.154 4.483 4.320 0.015 0.000 0.211 229 A C 1.325 178.923 177.584 0.024 0.000 1.158 229 A CA 0.862 52.899 52.037 0.000 0.000 0.761 229 A CB -0.111 18.886 19.000 -0.004 0.000 0.801 229 A HN 0.456 nan 8.150 nan 0.000 0.473 230 G N -1.348 107.465 108.800 0.021 0.000 2.142 230 G HA2 -0.201 3.767 3.960 0.015 0.000 0.225 230 G HA3 -0.201 3.767 3.960 0.015 0.000 0.225 230 G C 0.471 175.439 174.900 0.113 0.000 1.015 230 G CA 0.309 45.470 45.100 0.102 0.000 0.716 230 G HN 0.448 nan 8.290 nan 0.000 0.508 231 L N -0.251 120.952 121.223 -0.032 0.000 2.592 231 L HA 0.525 4.873 4.340 0.015 0.000 0.227 231 L C 1.505 178.259 176.870 -0.194 0.000 1.127 231 L CA 0.833 55.633 54.840 -0.066 0.000 0.884 231 L CB 0.120 42.137 42.059 -0.069 0.000 1.065 231 L HN 0.858 nan 8.230 nan 0.000 0.457 232 G N -1.110 107.396 108.800 -0.490 0.000 2.359 232 G HA2 0.146 4.115 3.960 0.015 0.000 0.293 232 G HA3 0.146 4.115 3.960 0.015 0.000 0.293 232 G C -1.444 173.000 174.900 -0.761 0.000 1.300 232 G CA -0.896 43.689 45.100 -0.859 0.000 0.888 232 G HN -0.329 nan 8.290 nan 0.000 0.541 233 V N 0.941 120.524 119.914 -0.552 0.000 2.686 233 V HA 0.570 4.698 4.120 0.015 0.000 0.295 233 V C 0.906 176.968 176.094 -0.053 0.000 1.055 233 V CA 0.326 62.485 62.300 -0.235 0.000 1.050 233 V CB 0.681 32.491 31.823 -0.021 0.000 0.984 233 V HN 0.892 nan 8.190 nan 0.000 0.482 234 I N 1.489 121.988 120.570 -0.117 0.000 3.042 234 I HA 0.577 4.756 4.170 0.015 0.000 0.310 234 I C -0.599 175.396 176.117 -0.204 0.000 1.117 234 I CA -1.088 60.107 61.300 -0.174 0.000 1.003 234 I CB 2.282 39.941 38.000 -0.569 0.000 1.228 234 I HN 0.429 nan 8.210 nan 0.000 0.443 235 Q N 2.965 122.538 119.800 -0.378 0.000 2.406 235 Q HA 0.546 4.895 4.340 0.015 0.000 0.242 235 Q C -0.446 175.624 176.000 0.116 0.000 1.036 235 Q CA -0.566 55.058 55.803 -0.299 0.000 0.904 235 Q CB 1.478 29.756 28.738 -0.766 0.000 1.244 235 Q HN 0.749 nan 8.270 nan 0.000 0.478 236 A N 4.811 127.720 122.820 0.148 0.000 2.274 236 A HA 0.536 4.865 4.320 0.015 0.000 0.309 236 A C -2.357 175.300 177.584 0.121 0.000 1.226 236 A CA -1.743 50.380 52.037 0.142 0.000 0.853 236 A CB 0.381 19.380 19.000 -0.001 0.000 1.146 236 A HN 0.382 nan 8.150 nan 0.000 0.518 237 P HA 0.016 nan 4.420 nan 0.000 0.267 237 P C 0.951 178.148 177.300 -0.172 0.000 1.205 237 P CA -0.283 62.615 63.100 -0.336 0.000 0.765 237 P CB 0.565 32.189 31.700 -0.127 0.000 0.828 238 L N 5.954 127.108 121.223 -0.116 0.000 2.079 238 L HA -0.057 4.292 4.340 0.015 0.000 0.210 238 L C 0.979 177.842 176.870 -0.012 0.000 1.081 238 L CA 1.294 56.110 54.840 -0.040 0.000 0.752 238 L CB -1.306 40.743 42.059 -0.015 0.000 0.896 238 L HN 0.361 nan 8.230 nan 0.000 0.433 242 R N 1.089 121.553 120.500 -0.059 0.000 2.081 242 R HA -0.090 4.259 4.340 0.015 0.000 0.235 242 R C 2.056 178.344 176.300 -0.019 0.000 1.131 242 R CA 2.229 58.314 56.100 -0.025 0.000 0.960 242 R CB -0.025 30.270 30.300 -0.008 0.000 0.856 242 R HN 0.805 nan 8.270 nan 0.000 0.436 243 E N 0.568 120.753 120.200 -0.024 0.000 2.106 243 E HA -0.177 4.182 4.350 0.015 0.000 0.192 243 E C 1.154 177.745 176.600 -0.015 0.000 0.984 243 E CA 1.254 57.645 56.400 -0.015 0.000 0.806 243 E CB 0.159 29.850 29.700 -0.015 0.000 0.750 243 E HN 0.224 nan 8.360 nan 0.000 0.458 244 D N 0.481 120.867 120.400 -0.024 0.000 2.117 244 D HA -0.148 4.500 4.640 0.015 0.000 0.198 244 D C 2.097 178.391 176.300 -0.009 0.000 0.982 244 D CA 0.815 54.803 54.000 -0.020 0.000 0.828 244 D CB -0.148 40.633 40.800 -0.032 0.000 0.967 244 D HN 0.279 nan 8.370 nan 0.000 0.464 245 L N 0.434 121.651 121.223 -0.010 0.000 2.056 245 L HA -0.104 4.245 4.340 0.015 0.000 0.207 245 L C 2.661 179.534 176.870 0.005 0.000 1.078 245 L CA 0.819 55.659 54.840 0.001 0.000 0.749 245 L CB -0.314 41.746 42.059 0.002 0.000 0.901 245 L HN -0.037 nan 8.230 nan 0.000 0.433 246 R N 0.497 120.998 120.500 0.002 0.000 2.091 246 R HA -0.158 4.191 4.340 0.015 0.000 0.238 246 R C 1.593 177.896 176.300 0.006 0.000 1.136 246 R CA 1.717 57.819 56.100 0.004 0.000 0.959 246 R CB -0.047 30.255 30.300 0.002 0.000 0.856 246 R HN 0.388 nan 8.270 nan 0.000 0.437 247 N N -0.605 118.098 118.700 0.005 0.000 2.398 247 N HA 0.049 4.798 4.740 0.015 0.000 0.188 247 N C 0.737 176.254 175.510 0.010 0.000 1.122 247 N CA 1.002 54.056 53.050 0.007 0.000 0.866 247 N CB 0.914 39.403 38.487 0.004 0.000 0.970 247 N HN 0.491 nan 8.380 nan 0.000 0.462 248 G N 0.888 109.696 108.800 0.012 0.000 2.155 248 G HA2 -0.336 3.633 3.960 0.015 0.000 0.257 248 G HA3 -0.336 3.633 3.960 0.015 0.000 0.257 248 G C 0.567 175.480 174.900 0.021 0.000 0.983 248 G CA 1.153 46.264 45.100 0.018 0.000 0.676 248 G HN 0.515 nan 8.290 nan 0.000 0.528 252 P HA 0.433 nan 4.420 nan 0.000 0.272 252 P C -0.734 176.613 177.300 0.078 0.000 1.223 252 P CA -0.010 63.128 63.100 0.063 0.000 0.784 252 P CB 0.904 32.642 31.700 0.063 0.000 0.923 253 V N -0.419 119.550 119.914 0.091 0.000 3.102 253 V HA 0.497 4.626 4.120 0.015 0.000 0.312 253 V C 0.042 176.199 176.094 0.106 0.000 1.135 253 V CA -1.372 60.983 62.300 0.093 0.000 1.022 253 V CB 1.302 33.178 31.823 0.087 0.000 1.056 253 V HN 0.442 nan 8.190 nan 0.000 0.436 254 L N 0.204 121.482 121.223 0.091 0.000 3.660 254 L HA -0.130 4.219 4.340 0.015 0.000 0.440 254 L C -1.131 175.874 176.870 0.225 0.000 1.262 254 L CA 0.327 55.245 54.840 0.130 0.000 0.837 254 L CB -1.322 40.706 42.059 -0.051 0.000 1.689 254 L HN 0.671 nan 8.230 nan 0.000 0.890 255 P HA -0.190 nan 4.420 nan 0.000 0.215 255 P C 1.220 178.591 177.300 0.119 0.000 1.157 255 P CA 1.492 64.670 63.100 0.131 0.000 0.868 255 P CB 0.185 31.938 31.700 0.088 0.000 0.788 256 D N -1.297 119.161 120.400 0.096 0.000 2.280 256 D HA -0.139 4.510 4.640 0.015 0.000 0.206 256 D C 0.078 176.262 176.300 -0.192 0.000 0.988 256 D CA 0.755 54.718 54.000 -0.061 0.000 0.886 256 D CB -0.275 40.460 40.800 -0.109 0.000 0.914 256 D HN 0.220 nan 8.370 nan 0.000 0.473 257 W N 0.674 121.990 121.300 0.026 0.000 2.551 257 W HA 0.443 5.112 4.660 0.014 0.000 0.330 257 W C 0.161 176.776 176.519 0.161 0.000 1.063 257 W CA -0.853 56.537 57.345 0.076 0.000 1.222 257 W CB 0.972 30.433 29.460 0.002 0.000 1.349 257 W HN -0.341 nan 8.180 nan 0.000 0.536 258 Q N 1.880 121.910 119.800 0.383 0.000 2.282 258 Q HA 0.451 4.800 4.340 0.015 0.000 0.260 258 Q C -0.622 175.536 176.000 0.263 0.000 0.964 258 Q CA -0.932 55.030 55.803 0.264 0.000 0.880 258 Q CB 2.344 31.170 28.738 0.147 0.000 1.286 258 Q HN 0.279 nan 8.270 nan 0.000 0.445 259 V N 1.746 121.746 119.914 0.144 0.000 2.546 259 V HA 0.126 4.255 4.120 0.015 0.000 0.284 259 V C 0.481 176.586 176.094 0.019 0.000 1.050 259 V CA -0.582 61.684 62.300 -0.057 0.000 0.981 259 V CB 1.217 32.947 31.823 -0.155 0.000 0.990 259 V HN 0.724 nan 8.190 nan 0.000 0.474 260 E N 6.167 126.344 120.200 -0.037 0.000 2.344 260 E HA 0.248 4.607 4.350 0.015 0.000 0.270 260 E C -2.154 174.506 176.600 0.100 0.000 1.021 260 E CA -1.249 55.163 56.400 0.021 0.000 0.887 260 E CB 0.828 30.519 29.700 -0.016 0.000 0.997 260 E HN 0.517 nan 8.360 nan 0.000 0.429 264 I N 1.579 121.986 120.570 -0.272 0.000 2.404 264 I HA 0.446 4.625 4.170 0.015 0.000 0.293 264 I C -0.813 175.092 176.117 -0.354 0.000 0.992 264 I CA -0.712 60.461 61.300 -0.211 0.000 1.149 264 I CB 1.143 38.961 38.000 -0.304 0.000 1.315 264 I HN 0.322 nan 8.210 nan 0.000 0.446 265 Y N 5.103 125.349 120.300 -0.090 0.000 2.485 265 Y HA 0.479 5.038 4.550 0.015 0.000 0.345 265 Y C -0.400 175.426 175.900 -0.123 0.000 0.998 265 Y CA -0.897 57.148 58.100 -0.091 0.000 1.059 265 Y CB 2.055 40.484 38.460 -0.051 0.000 1.234 265 Y HN 0.355 nan 8.280 nan 0.000 0.461 266 L N 4.740 125.973 121.223 0.016 0.000 2.264 266 L HA 0.676 5.025 4.340 0.015 0.000 0.289 266 L C -0.687 176.071 176.870 -0.187 0.000 1.044 266 L CA -0.544 54.219 54.840 -0.128 0.000 0.807 266 L CB 0.483 42.419 42.059 -0.203 0.000 1.192 266 L HN 0.449 nan 8.230 nan 0.000 0.425 267 V N 2.574 122.353 119.914 -0.226 0.000 2.815 267 V HA 0.675 4.804 4.120 0.015 0.000 0.314 267 V C -1.178 174.748 176.094 -0.279 0.000 1.064 267 V CA -0.653 61.536 62.300 -0.186 0.000 0.952 267 V CB 1.602 33.395 31.823 -0.051 0.000 1.020 267 V HN 0.652 nan 8.190 nan 0.000 0.439 268 Y N 1.748 122.086 120.300 0.064 0.000 2.512 268 Y HA 0.718 5.277 4.550 0.014 0.000 0.348 268 Y C -2.626 173.294 175.900 0.033 0.000 0.990 268 Y CA -2.668 55.478 58.100 0.077 0.000 1.033 268 Y CB 2.352 40.844 38.460 0.053 0.000 1.259 268 Y HN 0.474 nan 8.280 nan 0.000 0.461 269 P HA 0.139 nan 4.420 nan 0.000 0.271 269 P C -2.575 174.778 177.300 0.089 0.000 1.218 269 P CA -1.079 62.084 63.100 0.106 0.000 0.780 269 P CB 0.139 31.938 31.700 0.165 0.000 0.901 270 P HA 0.077 nan 4.420 nan 0.000 0.272 270 P C -0.168 177.147 177.300 0.025 0.000 1.223 270 P CA 0.217 63.330 63.100 0.021 0.000 0.784 270 P CB 0.087 31.787 31.700 -0.000 0.000 0.923 271 N N -0.778 117.929 118.700 0.011 0.000 2.735 271 N HA -0.171 4.577 4.740 0.015 0.000 0.248 271 N C -0.315 175.216 175.510 0.034 0.000 1.083 271 N CA 0.933 53.992 53.050 0.016 0.000 0.703 271 N CB -1.001 37.496 38.487 0.016 0.000 1.005 271 N HN 0.409 nan 8.380 nan 0.000 0.550 272 R N 0.421 120.942 120.500 0.035 0.000 2.598 272 R HA 0.292 4.641 4.340 0.015 0.000 0.279 272 R C 0.116 176.454 176.300 0.063 0.000 0.984 272 R CA -0.711 55.427 56.100 0.064 0.000 0.999 272 R CB 0.547 30.896 30.300 0.083 0.000 1.114 272 R HN 0.278 nan 8.270 nan 0.000 0.493 273 H N 1.144 120.214 119.070 -0.000 0.000 2.803 273 H HA 0.132 4.697 4.556 0.015 0.000 0.330 273 H C -0.661 174.658 175.328 -0.015 0.000 1.057 273 H CA -0.121 55.921 56.048 -0.010 0.000 1.458 273 H CB 0.459 30.220 29.762 -0.001 0.000 1.470 273 H HN 0.148 nan 8.280 nan 0.000 0.560 274 L N 5.659 126.542 121.223 -0.566 0.000 2.270 274 L HA 0.260 4.608 4.340 0.015 0.000 0.286 274 L C -0.247 176.311 176.870 -0.520 0.000 1.059 274 L CA -0.038 54.555 54.840 -0.411 0.000 0.839 274 L CB -0.218 41.659 42.059 -0.303 0.000 1.221 274 L HN 0.770 nan 8.230 nan 0.000 0.431 275 S N 1.939 117.480 115.700 -0.266 0.000 2.652 275 S HA 0.316 4.795 4.470 0.015 0.000 0.270 275 S C 1.243 175.807 174.600 -0.060 0.000 1.243 275 S CA -0.259 57.875 58.200 -0.111 0.000 0.999 275 S CB 1.370 64.590 63.200 0.032 0.000 0.973 275 S HN 0.577 nan 8.310 nan 0.000 0.544 276 S N 1.297 116.983 115.700 -0.024 0.000 2.370 276 S HA -0.180 4.299 4.470 0.015 0.000 0.226 276 S C 2.197 176.783 174.600 -0.024 0.000 1.033 276 S CA 1.616 59.803 58.200 -0.021 0.000 1.011 276 S CB -0.560 62.634 63.200 -0.009 0.000 0.852 276 S HN 0.851 nan 8.310 nan 0.000 0.457 277 R N 0.861 121.354 120.500 -0.011 0.000 2.092 277 R HA -0.006 4.343 4.340 0.015 0.000 0.231 277 R C 2.200 178.547 176.300 0.079 0.000 1.119 277 R CA 1.223 57.323 56.100 -0.001 0.000 0.970 277 R CB -0.722 29.587 30.300 0.015 0.000 0.864 277 R HN 0.360 nan 8.270 nan 0.000 0.440 278 L N 1.511 122.778 121.223 0.074 0.000 2.093 278 L HA -0.021 4.328 4.340 0.015 0.000 0.208 278 L C 2.354 179.331 176.870 0.178 0.000 1.085 278 L CA 1.508 56.434 54.840 0.143 0.000 0.755 278 L CB -0.371 41.750 42.059 0.103 0.000 0.904 278 L HN 0.082 nan 8.230 nan 0.000 0.435 279 R N -0.748 119.803 120.500 0.084 0.000 2.073 279 R HA -0.138 4.211 4.340 0.015 0.000 0.234 279 R C 2.223 178.588 176.300 0.109 0.000 1.134 279 R CA 1.909 58.054 56.100 0.075 0.000 0.952 279 R CB -0.730 29.579 30.300 0.015 0.000 0.850 279 R HN 0.529 nan 8.270 nan 0.000 0.433 280 V N -1.911 118.049 119.914 0.077 0.000 2.719 280 V HA -0.097 4.032 4.120 0.015 0.000 0.252 280 V C 1.870 178.127 176.094 0.272 0.000 1.065 280 V CA 1.239 63.585 62.300 0.077 0.000 1.086 280 V CB -0.712 30.946 31.823 -0.274 0.000 0.700 280 V HN 0.151 nan 8.190 nan 0.000 0.467 281 F N 2.278 122.321 119.950 0.155 0.000 2.128 281 F HA 0.161 4.695 4.527 0.013 0.000 0.295 281 F C 2.459 178.350 175.800 0.151 0.000 1.100 281 F CA 1.594 59.649 58.000 0.092 0.000 1.260 281 F CB -0.640 38.332 39.000 -0.047 0.000 1.009 281 F HN 0.204 nan 8.300 nan 0.000 0.476 282 A N 0.152 123.090 122.820 0.197 0.000 1.908 282 A HA -0.214 4.114 4.320 0.015 0.000 0.218 282 A C 1.960 179.543 177.584 -0.002 0.000 1.181 282 A CA 2.126 54.225 52.037 0.103 0.000 0.627 282 A CB -1.064 18.102 19.000 0.277 0.000 0.818 282 A HN 0.449 nan 8.150 nan 0.000 0.445 283 D N -1.671 118.770 120.400 0.070 0.000 2.117 283 D HA -0.156 4.493 4.640 0.015 0.000 0.198 283 D C 1.566 177.891 176.300 0.041 0.000 0.982 283 D CA 1.256 55.289 54.000 0.056 0.000 0.828 283 D CB -0.446 40.414 40.800 0.099 0.000 0.967 283 D HN 0.775 nan 8.370 nan 0.000 0.464 284 W N 1.212 122.448 121.300 -0.107 0.000 2.379 284 W HA -0.154 4.512 4.660 0.010 0.000 0.307 284 W C 2.130 178.473 176.519 -0.293 0.000 1.200 284 W CA 1.057 58.330 57.345 -0.121 0.000 1.297 284 W CB -0.468 29.000 29.460 0.014 0.000 1.140 284 W HN -0.173 nan 8.180 nan 0.000 0.507 285 V N 0.302 119.902 119.914 -0.523 0.000 2.453 285 V HA -0.218 3.910 4.120 0.015 0.000 0.247 285 V C 2.056 177.801 176.094 -0.582 0.000 1.048 285 V CA 2.029 63.836 62.300 -0.823 0.000 1.049 285 V CB -0.700 30.666 31.823 -0.762 0.000 0.672 285 V HN 0.106 nan 8.190 nan 0.000 0.457 286 V N 0.546 120.233 119.914 -0.378 0.000 2.332 286 V HA -0.317 3.811 4.120 0.015 0.000 0.248 286 V C 2.477 178.377 176.094 -0.323 0.000 1.055 286 V CA 2.656 64.780 62.300 -0.294 0.000 1.038 286 V CB -0.779 30.939 31.823 -0.174 0.000 0.651 286 V HN 0.634 nan 8.190 nan 0.000 0.450 287 K N -0.018 120.184 120.400 -0.330 0.000 2.026 287 K HA -0.122 4.207 4.320 0.015 0.000 0.208 287 K C 1.136 177.503 176.600 -0.390 0.000 1.048 287 K CA 1.139 57.245 56.287 -0.302 0.000 0.929 287 K CB -0.192 32.164 32.500 -0.240 0.000 0.713 287 K HN 0.312 nan 8.250 nan 0.000 0.439 291 Q N 1.108 120.771 119.800 -0.229 0.000 2.170 291 Q HA -0.129 4.220 4.340 0.015 0.000 0.203 291 Q C 2.163 178.061 176.000 -0.169 0.000 0.976 291 Q CA 2.005 57.703 55.803 -0.176 0.000 0.858 291 Q CB -0.220 28.422 28.738 -0.161 0.000 0.907 291 Q HN 0.854 nan 8.270 nan 0.000 0.433 292 S N 0.260 115.824 115.700 -0.226 0.000 2.442 292 S HA -0.118 4.361 4.470 0.015 0.000 0.236 292 S C 1.594 176.068 174.600 -0.209 0.000 1.007 292 S CA 0.747 58.821 58.200 -0.211 0.000 0.965 292 S CB 0.087 63.096 63.200 -0.318 0.000 0.773 292 S HN 0.244 nan 8.310 nan 0.000 0.504 293 Q N 0.515 120.169 119.800 -0.243 0.000 2.282 293 Q HA 0.316 4.665 4.340 0.015 0.000 0.206 293 Q C 0.788 176.712 176.000 -0.125 0.000 0.878 293 Q CA -0.036 55.648 55.803 -0.198 0.000 0.944 293 Q CB -0.297 28.289 28.738 -0.254 0.000 1.100 293 Q HN 0.475 nan 8.270 nan 0.000 0.509 294 N N 1.035 119.668 118.700 -0.112 0.000 2.188 294 N HA -0.033 4.716 4.740 0.015 0.000 0.184 294 N C 0.845 176.324 175.510 -0.051 0.000 1.018 294 N CA 1.353 54.355 53.050 -0.081 0.000 0.858 294 N CB 0.209 38.650 38.487 -0.078 0.000 0.989 294 N HN 0.376 nan 8.380 nan 0.000 0.426 295 G N 0.000 108.778 108.800 -0.037 0.000 5.446 295 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 295 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 295 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 295 G HN 0.000 nan 8.290 nan 0.000 0.925