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 3gyb_1_B DATA FIRST_RESID 63 DATA SEQUENCE TQLIAVLIDD YSNPWFIDLI QSLSDVLTPK GYRLSVIDSL TSQAGTDPIT DATA SEQUENCE SALSXRPDGI IIAQDIPDFT VPDSLPXXXX XXXXXXXXXX XDSVANDDFR DATA SEQUENCE GAEIATKHLI DLGHTHIAHL RVGSGAGLRR FESFEATXRA HGLEPLSNDY DATA SEQUENCE LGPAVEHAGY TETLALLKEH PEVTAIFSSN DITAIGALGA ARELGLRVPE DATA SEQUENCE DLSIIGYDNT PLAQTRLINL TTIDDNSIGV GYNAALLLLS XLXXXXXXXE DATA SEQUENCE IXHTLQPSLI ERGTCAPR 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 63 T HA 0.000 nan 4.350 nan 0.000 0.228 63 T C 0.000 174.729 174.700 0.048 0.000 1.109 63 T CA 0.000 62.122 62.100 0.036 0.000 1.349 63 T CB 0.000 68.892 68.868 0.041 0.000 0.612 64 Q N 0.281 120.132 119.800 0.084 0.000 2.494 64 Q HA -0.152 4.184 4.340 -0.006 0.000 0.266 64 Q C -0.736 175.403 176.000 0.232 0.000 1.053 64 Q CA 0.708 56.581 55.803 0.117 0.000 1.029 64 Q CB -1.687 27.011 28.738 -0.068 0.000 1.423 64 Q HN 0.616 nan 8.270 nan 0.000 0.516 65 L N 0.859 122.189 121.223 0.178 0.000 2.307 65 L HA 0.527 4.863 4.340 -0.006 0.000 0.284 65 L C -0.695 176.229 176.870 0.090 0.000 1.023 65 L CA -0.594 54.320 54.840 0.124 0.000 0.810 65 L CB 1.340 43.441 42.059 0.069 0.000 1.231 65 L HN 0.047 nan 8.230 nan 0.000 0.423 66 I N 4.817 125.419 120.570 0.054 0.000 2.389 66 I HA 0.483 4.649 4.170 -0.006 0.000 0.288 66 I C 0.144 176.258 176.117 -0.006 0.000 0.999 66 I CA -0.631 60.657 61.300 -0.019 0.000 1.129 66 I CB 1.312 39.259 38.000 -0.089 0.000 1.288 66 I HN 0.716 nan 8.210 nan 0.000 0.444 67 A N 6.929 129.743 122.820 -0.011 0.000 2.328 67 A HA 0.656 4.973 4.320 -0.006 0.000 0.284 67 A C -0.342 177.235 177.584 -0.012 0.000 1.160 67 A CA -0.378 51.657 52.037 -0.004 0.000 0.818 67 A CB 0.692 19.691 19.000 -0.002 0.000 1.087 67 A HN 0.451 nan 8.150 nan 0.000 0.504 68 V N 4.141 124.050 119.914 -0.009 0.000 2.378 68 V HA 0.308 4.424 4.120 -0.006 0.000 0.288 68 V C -0.787 175.287 176.094 -0.033 0.000 1.016 68 V CA -0.398 61.893 62.300 -0.016 0.000 0.840 68 V CB 1.009 32.825 31.823 -0.012 0.000 0.994 68 V HN 0.713 nan 8.190 nan 0.000 0.431 69 L N 6.947 128.154 121.223 -0.027 0.000 2.264 69 L HA 0.653 4.989 4.340 -0.006 0.000 0.289 69 L C -0.077 176.761 176.870 -0.054 0.000 1.044 69 L CA 0.207 55.021 54.840 -0.044 0.000 0.807 69 L CB 1.187 43.235 42.059 -0.018 0.000 1.192 69 L HN 0.668 nan 8.230 nan 0.000 0.425 70 I N -2.147 118.332 120.570 -0.152 0.000 3.108 70 I HA 0.625 4.791 4.170 -0.006 0.000 0.312 70 I C -0.125 175.884 176.117 -0.180 0.000 1.095 70 I CA -0.727 60.467 61.300 -0.176 0.000 1.000 70 I CB 2.079 39.743 38.000 -0.560 0.000 1.229 70 I HN 0.279 nan 8.210 nan 0.000 0.454 71 D N 0.341 120.692 120.400 -0.081 0.000 2.202 71 D HA 0.061 4.697 4.640 -0.006 0.000 0.214 71 D C -0.293 175.897 176.300 -0.183 0.000 0.967 71 D CA 1.640 55.585 54.000 -0.091 0.000 0.871 71 D CB 0.352 41.153 40.800 0.001 0.000 1.020 71 D HN 0.603 nan 8.370 nan 0.000 0.474 72 D N -1.215 119.100 120.400 -0.142 0.000 2.855 72 D HA 0.056 4.693 4.640 -0.006 0.000 0.241 72 D C -0.010 176.280 176.300 -0.016 0.000 1.277 72 D CA -0.581 53.343 54.000 -0.126 0.000 0.918 72 D CB 0.737 41.554 40.800 0.029 0.000 1.462 72 D HN -0.184 nan 8.370 nan 0.000 0.559 73 Y N 1.419 121.784 120.300 0.108 0.000 2.403 73 Y HA -0.078 4.468 4.550 -0.006 0.000 0.291 73 Y C 2.376 178.437 175.900 0.268 0.000 1.143 73 Y CA 0.665 58.904 58.100 0.233 0.000 1.257 73 Y CB -0.223 38.320 38.460 0.139 0.000 0.984 73 Y HN 0.300 nan 8.280 nan 0.000 0.550 74 S N -0.396 115.484 115.700 0.300 0.000 2.481 74 S HA -0.092 4.374 4.470 -0.006 0.000 0.231 74 S C 0.767 175.491 174.600 0.206 0.000 0.996 74 S CA 0.489 58.815 58.200 0.210 0.000 0.942 74 S CB -0.348 62.938 63.200 0.144 0.000 0.768 74 S HN 0.324 nan 8.310 nan 0.000 0.520 75 N N 1.843 120.718 118.700 0.290 0.000 2.621 75 N HA 0.231 4.967 4.740 -0.006 0.000 0.237 75 N C -2.462 173.283 175.510 0.392 0.000 0.997 75 N CA -2.258 50.977 53.050 0.309 0.000 0.918 75 N CB 1.332 40.017 38.487 0.330 0.000 1.122 75 N HN -0.026 nan 8.380 nan 0.000 0.510 76 P HA -0.003 nan 4.420 nan 0.000 0.258 76 P C 1.351 178.468 177.300 -0.305 0.000 1.319 76 P CA -0.025 62.917 63.100 -0.263 0.000 0.785 76 P CB -0.459 31.135 31.700 -0.178 0.000 1.252 77 W N 1.172 122.422 121.300 -0.083 0.000 2.374 77 W HA -0.191 4.465 4.660 -0.006 0.000 0.288 77 W C 1.171 177.669 176.519 -0.034 0.000 1.218 77 W CA 0.571 57.896 57.345 -0.034 0.000 1.245 77 W CB -1.934 27.541 29.460 0.025 0.000 1.126 77 W HN 0.004 nan 8.180 nan 0.000 0.545 78 F N 0.022 119.216 119.950 -1.260 0.000 2.710 78 F HA 0.163 4.686 4.527 -0.006 0.000 0.298 78 F C 2.087 177.584 175.800 -0.505 0.000 1.137 78 F CA 0.049 57.303 58.000 -1.244 0.000 1.444 78 F CB -1.378 36.941 39.000 -1.135 0.000 1.111 78 F HN -0.208 nan 8.300 nan 0.000 0.580 79 I N 2.252 122.217 120.570 -1.008 0.000 2.091 79 I HA -0.340 3.827 4.170 -0.006 0.000 0.239 79 I C 2.195 178.167 176.117 -0.242 0.000 1.061 79 I CA 2.230 63.184 61.300 -0.576 0.000 1.317 79 I CB -0.685 37.004 38.000 -0.520 0.000 1.031 79 I HN 0.253 nan 8.210 nan 0.000 0.401 80 D N 0.690 120.974 120.400 -0.193 0.000 2.347 80 D HA -0.151 4.485 4.640 -0.006 0.000 0.215 80 D C 2.052 178.323 176.300 -0.049 0.000 0.976 80 D CA 0.549 54.497 54.000 -0.088 0.000 0.884 80 D CB -0.491 40.277 40.800 -0.053 0.000 0.915 80 D HN 0.409 nan 8.370 nan 0.000 0.526 81 L N -0.199 120.971 121.223 -0.087 0.000 2.072 81 L HA 0.034 4.371 4.340 -0.006 0.000 0.205 81 L C 2.274 179.140 176.870 -0.006 0.000 1.079 81 L CA 0.917 55.737 54.840 -0.034 0.000 0.752 81 L CB -0.086 41.903 42.059 -0.116 0.000 0.906 81 L HN -0.049 nan 8.230 nan 0.000 0.436 82 I N -0.332 120.232 120.570 -0.010 0.000 2.315 82 I HA -0.266 3.900 4.170 -0.006 0.000 0.248 82 I C 2.501 178.635 176.117 0.029 0.000 1.117 82 I CA 0.914 62.234 61.300 0.034 0.000 1.404 82 I CB -0.200 37.858 38.000 0.096 0.000 1.071 82 I HN 0.405 nan 8.210 nan 0.000 0.419 83 Q N 0.741 120.547 119.800 0.011 0.000 2.084 83 Q HA -0.206 4.130 4.340 -0.006 0.000 0.202 83 Q C 2.302 178.325 176.000 0.037 0.000 0.978 83 Q CA 2.307 58.120 55.803 0.016 0.000 0.844 83 Q CB -0.326 28.410 28.738 -0.003 0.000 0.898 83 Q HN 0.314 nan 8.270 nan 0.000 0.426 84 S N -0.954 114.775 115.700 0.048 0.000 2.355 84 S HA -0.057 4.409 4.470 -0.006 0.000 0.222 84 S C 1.805 176.459 174.600 0.090 0.000 1.031 84 S CA 1.101 59.356 58.200 0.091 0.000 0.993 84 S CB -0.346 62.922 63.200 0.114 0.000 0.859 84 S HN 0.492 nan 8.310 nan 0.000 0.453 85 L N 0.915 122.172 121.223 0.057 0.000 2.043 85 L HA -0.120 4.216 4.340 -0.006 0.000 0.212 85 L C 2.854 179.741 176.870 0.028 0.000 1.075 85 L CA 1.659 56.515 54.840 0.027 0.000 0.752 85 L CB -0.700 41.367 42.059 0.014 0.000 0.891 85 L HN 0.385 nan 8.230 nan 0.000 0.432 86 S N -0.381 115.343 115.700 0.039 0.000 2.368 86 S HA -0.209 4.257 4.470 -0.006 0.000 0.225 86 S C 1.618 176.250 174.600 0.054 0.000 1.030 86 S CA 1.627 59.854 58.200 0.045 0.000 0.999 86 S CB -0.241 62.984 63.200 0.042 0.000 0.844 86 S HN 0.405 nan 8.310 nan 0.000 0.459 87 D N 0.504 120.942 120.400 0.062 0.000 2.221 87 D HA -0.052 4.584 4.640 -0.006 0.000 0.204 87 D C 1.902 178.251 176.300 0.082 0.000 0.982 87 D CA 0.893 54.937 54.000 0.074 0.000 0.857 87 D CB -0.210 40.644 40.800 0.090 0.000 0.934 87 D HN 0.347 nan 8.370 nan 0.000 0.475 88 V N 0.206 120.161 119.914 0.068 0.000 2.575 88 V HA -0.039 4.078 4.120 -0.006 0.000 0.242 88 V C 2.430 178.546 176.094 0.037 0.000 1.045 88 V CA 0.658 62.975 62.300 0.028 0.000 1.065 88 V CB -0.067 31.710 31.823 -0.077 0.000 0.717 88 V HN 0.129 nan 8.190 nan 0.000 0.467 89 L N 0.480 121.732 121.223 0.047 0.000 2.127 89 L HA -0.065 4.271 4.340 -0.006 0.000 0.203 89 L C 2.830 179.813 176.870 0.188 0.000 1.080 89 L CA 1.736 56.646 54.840 0.116 0.000 0.768 89 L CB -1.133 40.949 42.059 0.038 0.000 0.924 89 L HN 0.529 nan 8.230 nan 0.000 0.444 90 T N -2.248 112.377 114.554 0.118 0.000 2.759 90 T HA -0.084 4.262 4.350 -0.006 0.000 0.269 90 T C -0.432 174.306 174.700 0.063 0.000 1.042 90 T CA 0.807 62.964 62.100 0.095 0.000 1.140 90 T CB -1.685 67.222 68.868 0.064 0.000 0.864 90 T HN 0.160 nan 8.240 nan 0.000 0.455 91 P HA 0.035 nan 4.420 nan 0.000 0.220 91 P C 1.419 178.733 177.300 0.023 0.000 1.148 91 P CA 0.832 63.954 63.100 0.037 0.000 0.803 91 P CB -0.036 31.690 31.700 0.042 0.000 0.782 92 K N -1.485 118.944 120.400 0.049 0.000 2.487 92 K HA 0.162 4.478 4.320 -0.006 0.000 0.192 92 K C 1.359 177.872 176.600 -0.145 0.000 1.027 92 K CA 0.884 57.178 56.287 0.011 0.000 1.054 92 K CB -0.518 32.070 32.500 0.147 0.000 0.824 92 K HN 0.214 nan 8.250 nan 0.000 0.510 93 G N 0.573 109.305 108.800 -0.113 0.000 2.176 93 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.232 93 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.232 93 G C -0.187 174.576 174.900 -0.227 0.000 0.986 93 G CA -0.287 44.700 45.100 -0.189 0.000 0.643 93 G HN 0.202 nan 8.290 nan 0.000 0.522 94 Y N 0.665 120.965 120.300 -0.001 0.000 2.301 94 Y HA 0.722 5.268 4.550 -0.006 0.000 0.328 94 Y C 1.305 177.206 175.900 0.002 0.000 1.242 94 Y CA -0.226 57.874 58.100 -0.001 0.000 1.323 94 Y CB 0.709 39.167 38.460 -0.003 0.000 1.266 94 Y HN 0.141 nan 8.280 nan 0.000 0.527 95 R N 1.566 122.178 120.500 0.187 0.000 2.750 95 R HA 0.645 4.982 4.340 -0.006 0.000 0.281 95 R C -1.821 174.535 176.300 0.093 0.000 0.972 95 R CA -1.044 55.118 56.100 0.103 0.000 0.912 95 R CB 1.558 31.896 30.300 0.065 0.000 1.187 95 R HN 0.359 nan 8.270 nan 0.000 0.464 96 L N 1.060 122.321 121.223 0.063 0.000 2.346 96 L HA 0.556 4.892 4.340 -0.006 0.000 0.274 96 L C -0.201 176.691 176.870 0.037 0.000 1.007 96 L CA -0.299 54.568 54.840 0.045 0.000 0.818 96 L CB 1.940 44.022 42.059 0.038 0.000 1.284 96 L HN 0.768 nan 8.230 nan 0.000 0.424 97 S N 1.036 116.754 115.700 0.030 0.000 2.541 97 S HA 0.881 5.347 4.470 -0.006 0.000 0.280 97 S C -0.925 173.692 174.600 0.028 0.000 1.112 97 S CA -0.742 57.476 58.200 0.030 0.000 0.925 97 S CB 1.781 64.997 63.200 0.027 0.000 1.067 97 S HN 0.208 nan 8.310 nan 0.000 0.479 98 V N 3.182 123.120 119.914 0.040 0.000 2.547 98 V HA 0.580 4.696 4.120 -0.006 0.000 0.299 98 V C -0.370 175.754 176.094 0.051 0.000 1.040 98 V CA -0.724 61.601 62.300 0.041 0.000 0.913 98 V CB 1.381 33.251 31.823 0.078 0.000 0.992 98 V HN 0.910 nan 8.190 nan 0.000 0.449 99 I N 4.203 124.775 120.570 0.003 0.000 2.498 99 I HA 0.414 4.580 4.170 -0.006 0.000 0.290 99 I C -0.699 175.363 176.117 -0.092 0.000 1.032 99 I CA -0.531 60.764 61.300 -0.009 0.000 1.073 99 I CB 2.131 40.124 38.000 -0.012 0.000 1.251 99 I HN 0.778 nan 8.210 nan 0.000 0.426 100 D N 3.319 123.638 120.400 -0.135 0.000 2.588 100 D HA 0.247 4.883 4.640 -0.006 0.000 0.268 100 D C 0.518 176.722 176.300 -0.159 0.000 1.176 100 D CA -0.448 53.383 54.000 -0.283 0.000 1.080 100 D CB 1.299 41.722 40.800 -0.628 0.000 1.186 100 D HN 0.411 nan 8.370 nan 0.000 0.619 101 S N -1.638 113.965 115.700 -0.161 0.000 2.539 101 S HA 0.185 4.652 4.470 -0.006 0.000 0.221 101 S C 1.409 175.968 174.600 -0.069 0.000 0.987 101 S CA -0.411 57.736 58.200 -0.088 0.000 0.929 101 S CB -0.278 62.880 63.200 -0.069 0.000 0.832 101 S HN 0.481 nan 8.310 nan 0.000 0.492 102 L N 1.062 122.234 121.223 -0.085 0.000 2.609 102 L HA 0.268 4.604 4.340 -0.006 0.000 0.230 102 L C 2.237 179.102 176.870 -0.008 0.000 1.064 102 L CA 0.966 55.782 54.840 -0.041 0.000 0.873 102 L CB 0.243 42.279 42.059 -0.039 0.000 1.139 102 L HN 0.555 nan 8.230 nan 0.000 0.490 103 T N -6.960 107.596 114.554 0.003 0.000 2.966 103 T HA 0.099 4.445 4.350 -0.006 0.000 0.254 103 T C 1.674 176.401 174.700 0.046 0.000 0.961 103 T CA 0.313 62.441 62.100 0.047 0.000 0.915 103 T CB 0.327 69.264 68.868 0.114 0.000 1.186 103 T HN -0.097 nan 8.240 nan 0.000 0.505 104 S N 2.116 117.836 115.700 0.034 0.000 2.419 104 S HA 0.020 4.487 4.470 -0.006 0.000 0.233 104 S C 0.888 175.499 174.600 0.018 0.000 1.016 104 S CA 0.874 59.093 58.200 0.032 0.000 0.974 104 S CB -0.232 62.979 63.200 0.019 0.000 0.786 104 S HN 0.847 nan 8.310 nan 0.000 0.492 105 Q N -1.606 118.199 119.800 0.008 0.000 2.534 105 Q HA 0.662 4.998 4.340 -0.006 0.000 0.290 105 Q C 0.082 176.084 176.000 0.003 0.000 0.991 105 Q CA -0.332 55.474 55.803 0.005 0.000 0.783 105 Q CB 1.312 30.051 28.738 0.001 0.000 1.470 105 Q HN -0.025 nan 8.270 nan 0.000 0.406 106 A N 1.295 124.117 122.820 0.003 0.000 1.929 106 A HA 0.230 4.546 4.320 -0.006 0.000 0.216 106 A C 1.075 178.659 177.584 -0.001 0.000 1.176 106 A CA 1.740 53.778 52.037 0.002 0.000 0.628 106 A CB -0.722 18.279 19.000 0.003 0.000 0.816 106 A HN 0.796 nan 8.150 nan 0.000 0.444 107 G N -1.357 107.441 108.800 -0.003 0.000 2.630 107 G HA2 0.373 4.329 3.960 -0.006 0.000 0.223 107 G HA3 0.373 4.329 3.960 -0.006 0.000 0.223 107 G C 0.520 175.415 174.900 -0.008 0.000 1.434 107 G CA 0.730 45.827 45.100 -0.005 0.000 1.057 107 G HN 0.605 nan 8.290 nan 0.000 0.570 108 T N -1.670 112.878 114.554 -0.009 0.000 3.308 108 T HA 0.290 4.636 4.350 -0.006 0.000 0.270 108 T C -0.589 174.105 174.700 -0.011 0.000 0.992 108 T CA -0.130 61.963 62.100 -0.012 0.000 0.931 108 T CB 0.107 68.967 68.868 -0.012 0.000 1.142 108 T HN 0.400 nan 8.240 nan 0.000 0.525 109 D N -0.136 120.258 120.400 -0.009 0.000 2.795 109 D HA 0.281 4.917 4.640 -0.006 0.000 0.335 109 D C -2.284 174.012 176.300 -0.008 0.000 1.262 109 D CA -2.119 51.877 54.000 -0.007 0.000 0.885 109 D CB 1.353 42.150 40.800 -0.005 0.000 1.047 109 D HN 0.134 nan 8.370 nan 0.000 0.500 110 P HA -0.055 nan 4.420 nan 0.000 0.216 110 P C 1.656 178.951 177.300 -0.009 0.000 1.150 110 P CA 0.728 63.820 63.100 -0.014 0.000 0.837 110 P CB 0.345 32.032 31.700 -0.022 0.000 0.786 111 I N -1.353 119.213 120.570 -0.006 0.000 2.286 111 I HA -0.218 3.948 4.170 -0.006 0.000 0.248 111 I C 1.921 178.036 176.117 -0.002 0.000 1.115 111 I CA 1.518 62.815 61.300 -0.004 0.000 1.392 111 I CB -1.015 36.984 38.000 -0.003 0.000 1.065 111 I HN 0.005 nan 8.210 nan 0.000 0.418 112 T N -0.047 114.505 114.554 -0.002 0.000 2.821 112 T HA -0.119 4.227 4.350 -0.006 0.000 0.267 112 T C 2.135 176.835 174.700 0.001 0.000 1.046 112 T CA 1.580 63.680 62.100 -0.000 0.000 1.139 112 T CB -0.085 68.783 68.868 -0.000 0.000 0.871 112 T HN 0.287 nan 8.240 nan 0.000 0.454 113 S N 1.406 117.106 115.700 0.001 0.000 2.368 113 S HA -0.012 4.454 4.470 -0.006 0.000 0.224 113 S C 2.596 177.199 174.600 0.004 0.000 1.029 113 S CA 0.924 59.126 58.200 0.003 0.000 0.988 113 S CB -0.527 62.675 63.200 0.002 0.000 0.838 113 S HN 0.589 nan 8.310 nan 0.000 0.462 114 A N 1.591 124.412 122.820 0.002 0.000 1.902 114 A HA -0.026 4.290 4.320 -0.006 0.000 0.217 114 A C 2.086 179.673 177.584 0.004 0.000 1.181 114 A CA 1.205 53.243 52.037 0.002 0.000 0.623 114 A CB -0.787 18.212 19.000 -0.002 0.000 0.818 114 A HN 0.461 nan 8.150 nan 0.000 0.443 115 L N 0.786 122.011 121.223 0.003 0.000 2.191 115 L HA -0.095 4.241 4.340 -0.006 0.000 0.212 115 L C 1.967 178.841 176.870 0.007 0.000 1.103 115 L CA 0.610 55.453 54.840 0.005 0.000 0.769 115 L CB -0.729 41.332 42.059 0.003 0.000 0.908 115 L HN 0.570 nan 8.230 nan 0.000 0.438 119 P HA 0.128 nan 4.420 nan 0.000 0.275 119 P C -0.356 176.961 177.300 0.028 0.000 1.228 119 P CA -0.032 63.083 63.100 0.026 0.000 0.786 119 P CB 1.141 32.849 31.700 0.012 0.000 0.927 120 D N 0.513 120.941 120.400 0.048 0.000 2.183 120 D HA 0.118 4.754 4.640 -0.006 0.000 0.203 120 D C 1.164 177.462 176.300 -0.003 0.000 0.969 120 D CA 1.423 55.456 54.000 0.055 0.000 0.842 120 D CB -0.120 40.773 40.800 0.155 0.000 0.957 120 D HN 0.619 nan 8.370 nan 0.000 0.484 121 G N -1.060 107.715 108.800 -0.042 0.000 2.660 121 G HA2 0.644 4.600 3.960 -0.006 0.000 0.290 121 G HA3 0.644 4.600 3.960 -0.006 0.000 0.290 121 G C -1.556 173.307 174.900 -0.061 0.000 1.432 121 G CA -0.705 44.351 45.100 -0.073 0.000 0.807 121 G HN 0.010 nan 8.290 nan 0.000 0.485 122 I N 0.452 120.989 120.570 -0.055 0.000 2.619 122 I HA 0.389 4.556 4.170 -0.006 0.000 0.292 122 I C -1.000 175.095 176.117 -0.036 0.000 1.100 122 I CA -0.891 60.386 61.300 -0.037 0.000 1.043 122 I CB 2.411 40.399 38.000 -0.020 0.000 1.239 122 I HN 0.130 nan 8.210 nan 0.000 0.420 123 I N 6.474 127.028 120.570 -0.026 0.000 2.355 123 I HA 0.405 4.571 4.170 -0.006 0.000 0.288 123 I C -0.110 176.016 176.117 0.015 0.000 0.999 123 I CA -0.397 60.897 61.300 -0.010 0.000 1.163 123 I CB 1.493 39.488 38.000 -0.009 0.000 1.316 123 I HN 0.413 nan 8.210 nan 0.000 0.454 124 I N 5.897 126.485 120.570 0.030 0.000 2.306 124 I HA 0.339 4.505 4.170 -0.006 0.000 0.288 124 I C 0.697 176.880 176.117 0.110 0.000 1.036 124 I CA -0.179 61.151 61.300 0.050 0.000 1.221 124 I CB 1.354 39.374 38.000 0.034 0.000 1.385 124 I HN 0.658 nan 8.210 nan 0.000 0.472 125 A N 6.360 129.270 122.820 0.151 0.000 2.749 125 A HA 0.429 4.745 4.320 -0.006 0.000 0.299 125 A C 0.248 178.018 177.584 0.309 0.000 1.105 125 A CA -0.316 51.910 52.037 0.315 0.000 0.987 125 A CB 0.116 19.341 19.000 0.374 0.000 1.180 125 A HN 0.741 nan 8.150 nan 0.000 0.528 126 Q N -0.328 119.570 119.800 0.162 0.000 3.304 126 Q HA 0.484 4.820 4.340 -0.006 0.000 0.269 126 Q C -0.622 175.415 176.000 0.062 0.000 1.025 126 Q CA -1.107 54.754 55.803 0.095 0.000 0.836 126 Q CB 0.592 29.350 28.738 0.034 0.000 1.831 126 Q HN 0.293 nan 8.270 nan 0.000 0.455 127 D N -0.361 120.053 120.400 0.023 0.000 3.582 127 D HA -0.262 4.375 4.640 -0.006 0.000 0.258 127 D C 0.052 176.352 176.300 0.001 0.000 1.930 127 D CA 1.372 55.377 54.000 0.008 0.000 1.144 127 D CB -0.618 40.191 40.800 0.015 0.000 0.858 127 D HN 0.601 nan 8.370 nan 0.000 1.045 128 I N -0.205 120.366 120.570 0.003 0.000 3.616 128 I HA 0.134 4.300 4.170 -0.006 0.000 0.296 128 I C -1.543 174.588 176.117 0.024 0.000 1.226 128 I CA -0.147 61.153 61.300 0.000 0.000 1.394 128 I CB -0.096 37.898 38.000 -0.010 0.000 1.171 128 I HN 0.187 nan 8.210 nan 0.000 0.442 129 P HA -0.009 nan 4.420 nan 0.000 0.300 129 P C -0.898 176.436 177.300 0.056 0.000 1.294 129 P CA 0.098 63.218 63.100 0.034 0.000 0.757 129 P CB 0.065 31.778 31.700 0.022 0.000 1.377 130 D N -0.274 120.137 120.400 0.018 0.000 2.434 130 D HA 0.106 4.742 4.640 -0.006 0.000 0.252 130 D C -0.320 175.950 176.300 -0.050 0.000 1.185 130 D CA 0.219 54.186 54.000 -0.056 0.000 0.886 130 D CB -0.690 40.032 40.800 -0.130 0.000 1.148 130 D HN 0.149 nan 8.370 nan 0.000 0.483 131 F N 0.656 120.621 119.950 0.025 0.000 2.571 131 F HA 0.307 4.830 4.527 -0.007 0.000 0.384 131 F C 0.406 176.294 175.800 0.147 0.000 1.058 131 F CA -1.065 56.980 58.000 0.076 0.000 1.200 131 F CB -0.460 38.547 39.000 0.012 0.000 1.077 131 F HN 0.246 nan 8.300 nan 0.000 0.558 132 T N 2.432 117.110 114.554 0.207 0.000 2.339 132 T HA 0.035 4.381 4.350 -0.006 0.000 0.546 132 T C -0.966 173.739 174.700 0.008 0.000 0.857 132 T CA -0.176 61.997 62.100 0.122 0.000 2.894 132 T CB -1.747 67.207 68.868 0.144 0.000 1.815 132 T HN 0.855 nan 8.240 nan 0.000 0.547 133 V N 5.238 125.161 119.914 0.015 0.000 2.380 133 V HA 0.418 4.534 4.120 -0.006 0.000 0.272 133 V C -1.940 174.145 176.094 -0.016 0.000 1.011 133 V CA -1.583 60.710 62.300 -0.012 0.000 0.826 133 V CB 1.754 33.577 31.823 -0.000 0.000 1.040 133 V HN 0.598 nan 8.190 nan 0.000 0.441 134 P HA 0.325 nan 4.420 nan 0.000 0.271 134 P C -1.090 176.188 177.300 -0.036 0.000 1.216 134 P CA 0.147 63.220 63.100 -0.045 0.000 0.776 134 P CB 1.366 33.024 31.700 -0.070 0.000 0.881 135 D N 1.357 121.736 120.400 -0.035 0.000 2.645 135 D HA 0.164 4.800 4.640 -0.006 0.000 0.228 135 D C 0.898 177.179 176.300 -0.031 0.000 1.148 135 D CA -0.535 53.450 54.000 -0.026 0.000 0.860 135 D CB 1.897 42.687 40.800 -0.016 0.000 1.548 135 D HN 0.142 nan 8.370 nan 0.000 0.460 136 S N 0.331 116.018 115.700 -0.022 0.000 2.349 136 S HA -0.099 4.368 4.470 -0.006 0.000 0.216 136 S C 1.307 175.898 174.600 -0.014 0.000 1.033 136 S CA 1.162 59.350 58.200 -0.018 0.000 1.021 136 S CB 0.102 63.297 63.200 -0.008 0.000 0.968 136 S HN 0.552 nan 8.310 nan 0.000 0.426 137 L N -0.758 120.460 121.223 -0.007 0.000 1.791 137 L HA 0.353 4.690 4.340 -0.006 0.000 0.194 137 L C -2.339 174.530 176.870 -0.001 0.000 1.229 137 L CA -0.126 54.712 54.840 -0.003 0.000 1.234 137 L CB -1.230 40.831 42.059 0.003 0.000 2.550 137 L HN 0.084 nan 8.230 nan 0.000 0.511 155 S N -0.433 115.276 115.700 0.015 0.000 2.548 155 S HA 0.798 5.264 4.470 -0.006 0.000 0.286 155 S C -0.580 173.963 174.600 -0.095 0.000 1.098 155 S CA -0.607 57.564 58.200 -0.049 0.000 0.930 155 S CB 3.040 66.214 63.200 -0.043 0.000 1.070 155 S HN -0.113 nan 8.310 nan 0.000 0.480 156 V N 1.262 121.081 119.914 -0.157 0.000 2.577 156 V HA 0.953 5.069 4.120 -0.006 0.000 0.303 156 V C 0.022 175.960 176.094 -0.260 0.000 1.042 156 V CA -0.010 62.194 62.300 -0.161 0.000 0.872 156 V CB 1.009 32.744 31.823 -0.145 0.000 0.998 156 V HN 1.458 nan 8.190 nan 0.000 0.423 157 A N 3.844 126.504 122.820 -0.267 0.000 2.601 157 A HA 0.737 5.053 4.320 -0.006 0.000 0.291 157 A C -0.839 176.704 177.584 -0.067 0.000 1.075 157 A CA -0.760 50.942 52.037 -0.559 0.000 0.671 157 A CB 1.549 19.826 19.000 -1.204 0.000 1.277 157 A HN 0.846 nan 8.150 nan 0.000 0.417 158 N N 0.666 119.529 118.700 0.271 0.000 2.408 158 N HA 0.185 4.921 4.740 -0.006 0.000 0.260 158 N C -0.959 174.722 175.510 0.284 0.000 1.242 158 N CA -0.144 53.106 53.050 0.333 0.000 0.959 158 N CB 0.932 39.692 38.487 0.455 0.000 1.201 158 N HN 0.548 nan 8.380 nan 0.000 0.511 159 D N -0.227 120.318 120.400 0.241 0.000 2.402 159 D HA 0.084 4.720 4.640 -0.006 0.000 0.235 159 D C 0.092 176.569 176.300 0.295 0.000 1.226 159 D CA -0.241 53.895 54.000 0.226 0.000 0.918 159 D CB -0.010 40.901 40.800 0.185 0.000 1.043 159 D HN 0.317 nan 8.370 nan 0.000 0.506 160 D N 2.791 123.371 120.400 0.301 0.000 2.178 160 D HA -0.185 4.452 4.640 -0.006 0.000 0.201 160 D C 1.551 178.005 176.300 0.257 0.000 0.980 160 D CA 0.673 54.839 54.000 0.276 0.000 0.842 160 D CB 0.018 40.926 40.800 0.181 0.000 0.948 160 D HN 0.485 nan 8.370 nan 0.000 0.472 161 F N 1.719 121.751 119.950 0.137 0.000 2.113 161 F HA -0.174 4.349 4.527 -0.007 0.000 0.297 161 F C 2.468 178.334 175.800 0.110 0.000 1.103 161 F CA 1.115 59.179 58.000 0.107 0.000 1.248 161 F CB 0.108 39.150 39.000 0.071 0.000 0.999 161 F HN -0.215 nan 8.300 nan 0.000 0.475 162 R N 0.781 121.494 120.500 0.354 0.000 2.081 162 R HA -0.024 4.312 4.340 -0.006 0.000 0.235 162 R C 2.365 178.741 176.300 0.127 0.000 1.131 162 R CA 1.745 57.984 56.100 0.232 0.000 0.960 162 R CB -1.524 28.895 30.300 0.198 0.000 0.856 162 R HN 0.349 nan 8.270 nan 0.000 0.436 163 G N -0.300 108.622 108.800 0.203 0.000 2.446 163 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.217 163 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.217 163 G C 1.573 176.567 174.900 0.157 0.000 1.168 163 G CA 0.953 46.176 45.100 0.204 0.000 0.771 163 G HN 0.502 nan 8.290 nan 0.000 0.551 164 A N 0.388 123.334 122.820 0.209 0.000 1.972 164 A HA -0.005 4.311 4.320 -0.006 0.000 0.219 164 A C 2.148 179.581 177.584 -0.251 0.000 1.169 164 A CA 1.975 54.013 52.037 0.001 0.000 0.635 164 A CB -0.389 18.673 19.000 0.104 0.000 0.810 164 A HN 0.497 nan 8.150 nan 0.000 0.446 165 E N -0.035 120.041 120.200 -0.207 0.000 2.047 165 E HA -0.166 4.180 4.350 -0.006 0.000 0.191 165 E C 1.896 178.402 176.600 -0.157 0.000 0.987 165 E CA 1.261 57.549 56.400 -0.187 0.000 0.799 165 E CB -0.208 29.452 29.700 -0.066 0.000 0.752 165 E HN 0.673 nan 8.360 nan 0.000 0.449 166 I N 1.061 121.557 120.570 -0.123 0.000 2.163 166 I HA -0.284 3.882 4.170 -0.006 0.000 0.243 166 I C 2.650 178.661 176.117 -0.178 0.000 1.085 166 I CA 1.111 62.340 61.300 -0.118 0.000 1.347 166 I CB -0.401 37.533 38.000 -0.110 0.000 1.044 166 I HN 0.168 nan 8.210 nan 0.000 0.408 167 A N 0.406 123.033 122.820 -0.322 0.000 1.877 167 A HA -0.209 4.107 4.320 -0.006 0.000 0.216 167 A C 2.392 179.767 177.584 -0.350 0.000 1.186 167 A CA 2.543 54.315 52.037 -0.442 0.000 0.620 167 A CB -1.122 17.270 19.000 -1.013 0.000 0.822 167 A HN 0.394 nan 8.150 nan 0.000 0.443 168 T N -0.100 114.223 114.554 -0.385 0.000 2.777 168 T HA -0.112 4.235 4.350 -0.006 0.000 0.266 168 T C 1.936 176.528 174.700 -0.180 0.000 1.040 168 T CA 1.644 63.634 62.100 -0.183 0.000 1.141 168 T CB -0.188 68.602 68.868 -0.129 0.000 0.868 168 T HN 0.516 nan 8.240 nan 0.000 0.444 169 K N -0.044 120.232 120.400 -0.207 0.000 2.097 169 K HA -0.161 4.156 4.320 -0.006 0.000 0.206 169 K C 2.280 178.845 176.600 -0.059 0.000 1.049 169 K CA 1.371 57.542 56.287 -0.194 0.000 0.933 169 K CB -0.247 32.188 32.500 -0.108 0.000 0.717 169 K HN 0.378 nan 8.250 nan 0.000 0.442 170 H N 1.269 120.270 119.070 -0.115 0.000 2.319 170 H HA -0.072 4.480 4.556 -0.007 0.000 0.299 170 H C 1.785 177.098 175.328 -0.025 0.000 1.092 170 H CA 1.648 57.657 56.048 -0.065 0.000 1.302 170 H CB -0.245 29.469 29.762 -0.080 0.000 1.373 170 H HN 0.044 nan 8.280 nan 0.000 0.497 171 L N -0.434 120.735 121.223 -0.090 0.000 2.083 171 L HA -0.151 4.185 4.340 -0.006 0.000 0.209 171 L C 2.562 179.437 176.870 0.008 0.000 1.083 171 L CA 1.253 56.043 54.840 -0.083 0.000 0.752 171 L CB -0.400 41.627 42.059 -0.053 0.000 0.899 171 L HN 0.331 nan 8.230 nan 0.000 0.433 172 I N -0.084 120.461 120.570 -0.041 0.000 2.179 172 I HA -0.290 3.876 4.170 -0.006 0.000 0.242 172 I C 2.055 178.160 176.117 -0.020 0.000 1.088 172 I CA 1.260 62.539 61.300 -0.035 0.000 1.357 172 I CB -0.391 37.531 38.000 -0.130 0.000 1.051 172 I HN 0.266 nan 8.210 nan 0.000 0.409 173 D N 0.790 121.168 120.400 -0.037 0.000 2.218 173 D HA -0.110 4.526 4.640 -0.006 0.000 0.204 173 D C 2.130 178.399 176.300 -0.051 0.000 0.976 173 D CA 1.096 55.081 54.000 -0.024 0.000 0.853 173 D CB -0.126 40.672 40.800 -0.003 0.000 0.939 173 D HN 0.347 nan 8.370 nan 0.000 0.481 174 L N -0.519 120.655 121.223 -0.081 0.000 2.610 174 L HA 0.093 4.429 4.340 -0.006 0.000 0.232 174 L C 1.544 178.358 176.870 -0.093 0.000 1.149 174 L CA 0.529 55.326 54.840 -0.073 0.000 0.872 174 L CB -0.094 41.940 42.059 -0.043 0.000 0.992 174 L HN 0.145 nan 8.230 nan 0.000 0.447 175 G N -1.102 107.654 108.800 -0.074 0.000 2.176 175 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.232 175 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.232 175 G C -0.006 174.794 174.900 -0.167 0.000 0.986 175 G CA -0.372 44.654 45.100 -0.124 0.000 0.643 175 G HN 0.458 nan 8.290 nan 0.000 0.522 176 H N 0.564 119.612 119.070 -0.037 0.000 2.683 176 H HA 0.497 5.050 4.556 -0.007 0.000 0.339 176 H C 1.752 177.059 175.328 -0.035 0.000 1.081 176 H CA 1.136 57.175 56.048 -0.015 0.000 1.432 176 H CB 1.412 31.176 29.762 0.003 0.000 1.462 176 H HN 0.297 nan 8.280 nan 0.000 0.557 177 T N -1.528 113.053 114.554 0.045 0.000 3.056 177 T HA 0.008 4.355 4.350 -0.006 0.000 0.243 177 T C 0.569 175.182 174.700 -0.145 0.000 0.995 177 T CA -0.010 62.028 62.100 -0.104 0.000 1.091 177 T CB 0.215 68.937 68.868 -0.243 0.000 0.990 177 T HN 0.522 nan 8.240 nan 0.000 0.464 178 H N 1.672 120.806 119.070 0.107 0.000 2.914 178 H HA 0.503 5.056 4.556 -0.005 0.000 0.264 178 H C -0.566 174.837 175.328 0.125 0.000 1.433 178 H CA -0.474 55.636 56.048 0.103 0.000 1.342 178 H CB -0.365 29.454 29.762 0.095 0.000 1.582 178 H HN 0.426 nan 8.280 nan 0.000 0.525 179 I N 1.764 122.464 120.570 0.217 0.000 2.412 179 I HA 0.469 4.635 4.170 -0.006 0.000 0.296 179 I C 0.317 176.621 176.117 0.312 0.000 0.987 179 I CA -0.758 60.683 61.300 0.235 0.000 1.180 179 I CB 1.750 39.906 38.000 0.261 0.000 1.340 179 I HN 0.382 nan 8.210 nan 0.000 0.455 180 A N 4.377 127.312 122.820 0.192 0.000 2.356 180 A HA 0.707 5.023 4.320 -0.006 0.000 0.323 180 A C -1.372 176.142 177.584 -0.118 0.000 1.119 180 A CA -0.430 51.669 52.037 0.103 0.000 0.790 180 A CB 1.190 20.204 19.000 0.025 0.000 1.273 180 A HN 0.775 nan 8.150 nan 0.000 0.452 181 H N 0.738 119.530 119.070 -0.463 0.000 2.489 181 H HA 0.631 5.183 4.556 -0.006 0.000 0.343 181 H C -1.462 173.636 175.328 -0.384 0.000 1.086 181 H CA -0.615 55.000 56.048 -0.722 0.000 1.198 181 H CB 0.971 29.914 29.762 -1.366 0.000 1.490 181 H HN 0.484 nan 8.280 nan 0.000 0.504 182 L N 6.901 127.614 121.223 -0.851 0.000 2.255 182 L HA 0.417 4.754 4.340 -0.006 0.000 0.289 182 L C 0.438 176.746 176.870 -0.937 0.000 1.046 182 L CA -0.638 53.816 54.840 -0.643 0.000 0.816 182 L CB 0.541 42.343 42.059 -0.429 0.000 1.197 182 L HN 0.656 nan 8.230 nan 0.000 0.427 183 R N 3.120 123.254 120.500 -0.611 0.000 2.596 183 R HA 0.817 5.154 4.340 -0.006 0.000 0.267 183 R C -0.755 175.465 176.300 -0.133 0.000 1.026 183 R CA -0.762 55.092 56.100 -0.412 0.000 1.087 183 R CB 1.507 31.691 30.300 -0.194 0.000 1.132 183 R HN 0.323 nan 8.270 nan 0.000 0.531 184 V N -2.859 116.993 119.914 -0.102 0.000 2.962 184 V HA 0.596 4.713 4.120 -0.006 0.000 0.313 184 V C 0.525 176.552 176.094 -0.111 0.000 1.099 184 V CA -0.536 61.735 62.300 -0.047 0.000 0.971 184 V CB 1.804 33.589 31.823 -0.064 0.000 1.028 184 V HN 0.936 nan 8.190 nan 0.000 0.430 185 G N 1.507 110.213 108.800 -0.157 0.000 3.124 185 G HA2 0.234 4.190 3.960 -0.006 0.000 0.212 185 G HA3 0.234 4.190 3.960 -0.006 0.000 0.212 185 G C 0.590 175.426 174.900 -0.106 0.000 1.181 185 G CA 0.522 45.528 45.100 -0.157 0.000 0.803 185 G HN 1.183 nan 8.290 nan 0.000 0.529 186 S N -1.193 114.451 115.700 -0.094 0.000 2.655 186 S HA 0.516 4.982 4.470 -0.006 0.000 0.265 186 S C 1.752 176.324 174.600 -0.045 0.000 1.240 186 S CA 0.105 58.258 58.200 -0.078 0.000 0.986 186 S CB 1.392 64.524 63.200 -0.113 0.000 0.985 186 S HN 0.140 nan 8.310 nan 0.000 0.562 187 G N 0.282 109.069 108.800 -0.021 0.000 2.418 187 G HA2 -0.005 3.952 3.960 -0.006 0.000 0.217 187 G HA3 -0.005 3.952 3.960 -0.006 0.000 0.217 187 G C 1.519 176.437 174.900 0.031 0.000 1.158 187 G CA 0.757 45.867 45.100 0.018 0.000 0.771 187 G HN 1.060 nan 8.290 nan 0.000 0.545 188 A N 0.827 123.650 122.820 0.004 0.000 1.898 188 A HA 0.191 4.508 4.320 -0.006 0.000 0.216 188 A C 2.703 180.250 177.584 -0.060 0.000 1.181 188 A CA 2.006 54.032 52.037 -0.019 0.000 0.620 188 A CB -1.004 17.909 19.000 -0.146 0.000 0.819 188 A HN 0.511 nan 8.150 nan 0.000 0.442 189 G N -0.230 108.522 108.800 -0.080 0.000 2.422 189 G HA2 -0.135 3.821 3.960 -0.006 0.000 0.218 189 G HA3 -0.135 3.821 3.960 -0.006 0.000 0.218 189 G C 1.472 176.412 174.900 0.068 0.000 1.146 189 G CA 1.199 46.272 45.100 -0.044 0.000 0.769 189 G HN 0.471 nan 8.290 nan 0.000 0.547 190 L N 0.596 121.859 121.223 0.067 0.000 2.046 190 L HA 0.086 4.422 4.340 -0.006 0.000 0.208 190 L C 2.862 179.856 176.870 0.206 0.000 1.077 190 L CA 1.612 56.540 54.840 0.146 0.000 0.747 190 L CB -0.523 41.593 42.059 0.094 0.000 0.896 190 L HN 0.138 nan 8.230 nan 0.000 0.432 191 R N -0.846 119.739 120.500 0.142 0.000 2.081 191 R HA -0.096 4.240 4.340 -0.006 0.000 0.235 191 R C 2.320 178.691 176.300 0.118 0.000 1.131 191 R CA 1.577 57.773 56.100 0.161 0.000 0.960 191 R CB -0.339 30.056 30.300 0.159 0.000 0.856 191 R HN 0.373 nan 8.270 nan 0.000 0.436 192 R N -0.336 120.213 120.500 0.081 0.000 2.115 192 R HA -0.118 4.218 4.340 -0.006 0.000 0.230 192 R C 2.071 178.382 176.300 0.018 0.000 1.111 192 R CA 1.306 57.441 56.100 0.058 0.000 0.976 192 R CB -0.334 29.988 30.300 0.036 0.000 0.870 192 R HN 0.197 nan 8.270 nan 0.000 0.445 193 F N 2.254 122.186 119.950 -0.031 0.000 2.113 193 F HA -0.109 4.415 4.527 -0.005 0.000 0.297 193 F C 1.835 177.659 175.800 0.040 0.000 1.103 193 F CA 1.435 59.415 58.000 -0.033 0.000 1.248 193 F CB -0.126 38.940 39.000 0.110 0.000 0.999 193 F HN -0.086 nan 8.300 nan 0.000 0.475 194 E N -0.444 119.678 120.200 -0.130 0.000 2.085 194 E HA -0.234 4.112 4.350 -0.006 0.000 0.194 194 E C 2.383 178.859 176.600 -0.208 0.000 0.994 194 E CA 1.446 57.731 56.400 -0.192 0.000 0.801 194 E CB -0.459 29.304 29.700 0.105 0.000 0.743 194 E HN 0.415 nan 8.360 nan 0.000 0.453 195 S N 0.235 115.752 115.700 -0.304 0.000 2.368 195 S HA -0.166 4.300 4.470 -0.006 0.000 0.224 195 S C 1.759 176.086 174.600 -0.456 0.000 1.029 195 S CA 0.808 58.510 58.200 -0.830 0.000 0.988 195 S CB -0.304 62.162 63.200 -1.224 0.000 0.838 195 S HN 0.329 nan 8.310 nan 0.000 0.462 196 F N 2.488 122.188 119.950 -0.417 0.000 2.069 196 F HA -0.084 4.440 4.527 -0.004 0.000 0.298 196 F C 2.211 177.837 175.800 -0.290 0.000 1.113 196 F CA 2.229 60.041 58.000 -0.312 0.000 1.214 196 F CB -0.718 38.061 39.000 -0.368 0.000 0.978 196 F HN 0.296 nan 8.300 nan 0.000 0.474 197 E N 0.328 120.204 120.200 -0.539 0.000 2.051 197 E HA -0.202 4.144 4.350 -0.006 0.000 0.192 197 E C 2.407 178.792 176.600 -0.359 0.000 0.991 197 E CA 1.090 57.163 56.400 -0.544 0.000 0.799 197 E CB -0.561 28.854 29.700 -0.474 0.000 0.748 197 E HN 0.513 nan 8.360 nan 0.000 0.449 198 A N 1.370 124.050 122.820 -0.234 0.000 1.902 198 A HA -0.102 4.215 4.320 -0.006 0.000 0.217 198 A C 1.783 179.327 177.584 -0.067 0.000 1.181 198 A CA 1.216 53.209 52.037 -0.073 0.000 0.623 198 A CB -0.643 18.429 19.000 0.121 0.000 0.818 198 A HN 0.167 nan 8.150 nan 0.000 0.443 202 A N 0.730 123.560 122.820 0.017 0.000 2.015 202 A HA -0.110 4.206 4.320 -0.006 0.000 0.219 202 A C 1.066 178.624 177.584 -0.044 0.000 1.163 202 A CA 1.495 53.538 52.037 0.009 0.000 0.646 202 A CB -0.522 18.508 19.000 0.050 0.000 0.806 202 A HN 0.334 nan 8.150 nan 0.000 0.448 203 H N -1.513 117.517 119.070 -0.067 0.000 2.526 203 H HA 0.369 4.923 4.556 -0.003 0.000 0.274 203 H C 1.478 176.771 175.328 -0.059 0.000 0.999 203 H CA 0.331 56.344 56.048 -0.058 0.000 1.157 203 H CB 0.151 29.875 29.762 -0.064 0.000 1.407 203 H HN 0.556 nan 8.280 nan 0.000 0.568 204 G N 0.267 109.080 108.800 0.021 0.000 2.143 204 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.249 204 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.249 204 G C -0.054 174.834 174.900 -0.020 0.000 0.981 204 G CA 0.152 45.247 45.100 -0.008 0.000 0.665 204 G HN 0.298 nan 8.290 nan 0.000 0.528 205 L N -0.118 121.087 121.223 -0.030 0.000 2.331 205 L HA 0.693 5.029 4.340 -0.006 0.000 0.275 205 L C 0.336 177.159 176.870 -0.078 0.000 1.022 205 L CA -1.192 53.611 54.840 -0.060 0.000 0.812 205 L CB 1.676 43.691 42.059 -0.073 0.000 1.257 205 L HN 0.132 nan 8.230 nan 0.000 0.435 206 E N 4.453 124.620 120.200 -0.055 0.000 2.223 206 E HA 0.251 4.597 4.350 -0.006 0.000 0.282 206 E C -2.306 174.267 176.600 -0.044 0.000 1.046 206 E CA -1.519 54.859 56.400 -0.037 0.000 0.857 206 E CB 0.739 30.446 29.700 0.011 0.000 1.055 206 E HN 0.182 nan 8.360 nan 0.000 0.409 207 P HA 0.230 nan 4.420 nan 0.000 0.277 207 P C -1.318 176.067 177.300 0.142 0.000 1.240 207 P CA -0.656 62.392 63.100 -0.087 0.000 0.798 207 P CB 0.967 32.466 31.700 -0.335 0.000 0.979 208 L N 1.148 122.576 121.223 0.342 0.000 2.438 208 L HA 0.540 4.876 4.340 -0.006 0.000 0.270 208 L C -0.991 176.057 176.870 0.297 0.000 0.972 208 L CA 0.021 54.987 54.840 0.209 0.000 0.831 208 L CB 1.911 43.987 42.059 0.029 0.000 1.273 208 L HN 0.387 nan 8.230 nan 0.000 0.405 209 S N 2.674 118.513 115.700 0.232 0.000 2.588 209 S HA 0.640 5.106 4.470 -0.006 0.000 0.275 209 S C -0.988 173.651 174.600 0.066 0.000 1.130 209 S CA -0.948 57.365 58.200 0.189 0.000 0.855 209 S CB 1.798 65.266 63.200 0.447 0.000 1.116 209 S HN 0.823 nan 8.310 nan 0.000 0.472 210 N N 0.685 119.377 118.700 -0.014 0.000 2.405 210 N HA 0.187 4.923 4.740 -0.006 0.000 0.269 210 N C -0.358 175.132 175.510 -0.034 0.000 1.249 210 N CA -0.521 52.517 53.050 -0.020 0.000 0.974 210 N CB 0.226 38.684 38.487 -0.049 0.000 1.204 210 N HN 0.750 nan 8.380 nan 0.000 0.565 211 D N -2.343 118.046 120.400 -0.018 0.000 2.395 211 D HA -0.061 4.576 4.640 -0.006 0.000 0.213 211 D C -0.175 176.091 176.300 -0.057 0.000 1.110 211 D CA -0.463 53.501 54.000 -0.060 0.000 0.835 211 D CB -0.600 40.177 40.800 -0.038 0.000 0.965 211 D HN 0.501 nan 8.370 nan 0.000 0.505 212 Y N 1.767 121.985 120.300 -0.136 0.000 2.729 212 Y HA 0.044 4.590 4.550 -0.007 0.000 0.331 212 Y C 0.576 176.387 175.900 -0.149 0.000 1.208 212 Y CA 0.584 58.607 58.100 -0.128 0.000 1.521 212 Y CB 0.459 38.840 38.460 -0.133 0.000 1.233 212 Y HN -0.070 nan 8.280 nan 0.000 0.539 213 L N 6.771 127.603 121.223 -0.653 0.000 3.168 213 L HA 0.357 4.693 4.340 -0.006 0.000 0.277 213 L C 1.146 177.631 176.870 -0.641 0.000 1.245 213 L CA -0.079 54.453 54.840 -0.515 0.000 1.035 213 L CB -0.108 41.766 42.059 -0.309 0.000 1.399 213 L HN 0.819 nan 8.230 nan 0.000 0.580 214 G N 0.580 108.612 108.800 -1.279 0.000 2.525 214 G HA2 0.419 4.375 3.960 -0.006 0.000 0.287 214 G HA3 0.419 4.375 3.960 -0.006 0.000 0.287 214 G C -2.518 172.192 174.900 -0.317 0.000 1.350 214 G CA -0.856 43.785 45.100 -0.765 0.000 1.039 214 G HN -0.139 nan 8.290 nan 0.000 0.513 215 P HA 0.313 nan 4.420 nan 0.000 0.274 215 P C -0.599 176.796 177.300 0.158 0.000 1.246 215 P CA -0.085 63.037 63.100 0.037 0.000 0.795 215 P CB 1.029 32.745 31.700 0.028 0.000 1.006 216 A N 1.650 124.510 122.820 0.068 0.000 2.410 216 A HA 0.477 4.793 4.320 -0.006 0.000 0.292 216 A C 0.345 177.961 177.584 0.053 0.000 1.232 216 A CA -0.196 51.870 52.037 0.049 0.000 0.893 216 A CB -1.036 17.951 19.000 -0.022 0.000 1.131 216 A HN 0.416 nan 8.150 nan 0.000 0.530 217 V N 0.515 120.456 119.914 0.045 0.000 2.925 217 V HA 0.512 4.628 4.120 -0.006 0.000 0.311 217 V C 0.975 177.076 176.094 0.011 0.000 1.104 217 V CA -0.587 61.741 62.300 0.047 0.000 0.954 217 V CB 1.819 33.691 31.823 0.082 0.000 1.022 217 V HN 0.797 nan 8.190 nan 0.000 0.427 218 E N 1.709 121.931 120.200 0.037 0.000 2.085 218 E HA -0.290 4.056 4.350 -0.006 0.000 0.194 218 E C 1.673 178.294 176.600 0.035 0.000 0.994 218 E CA 2.558 58.972 56.400 0.024 0.000 0.801 218 E CB -0.152 29.568 29.700 0.033 0.000 0.743 218 E HN 1.057 nan 8.360 nan 0.000 0.453 219 H N 0.095 119.160 119.070 -0.009 0.000 2.353 219 H HA -0.026 4.526 4.556 -0.006 0.000 0.300 219 H C 1.837 177.163 175.328 -0.004 0.000 1.090 219 H CA 2.370 58.431 56.048 0.021 0.000 1.327 219 H CB -0.238 29.535 29.762 0.018 0.000 1.383 219 H HN 0.230 nan 8.280 nan 0.000 0.508 220 A N -0.246 122.505 122.820 -0.116 0.000 1.930 220 A HA -0.034 4.282 4.320 -0.006 0.000 0.217 220 A C 2.681 180.026 177.584 -0.398 0.000 1.175 220 A CA 1.319 53.145 52.037 -0.353 0.000 0.627 220 A CB -1.243 17.389 19.000 -0.614 0.000 0.815 220 A HN 0.592 nan 8.150 nan 0.000 0.443 221 G N -1.598 107.041 108.800 -0.269 0.000 2.422 221 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.218 221 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.218 221 G C 1.517 176.332 174.900 -0.142 0.000 1.146 221 G CA 1.304 46.276 45.100 -0.213 0.000 0.769 221 G HN 0.566 nan 8.290 nan 0.000 0.547 222 Y N 2.513 122.663 120.300 -0.250 0.000 2.109 222 Y HA -0.173 4.373 4.550 -0.006 0.000 0.285 222 Y C 3.211 178.963 175.900 -0.246 0.000 1.131 222 Y CA 2.419 60.383 58.100 -0.227 0.000 1.121 222 Y CB -0.783 37.533 38.460 -0.240 0.000 0.987 222 Y HN 0.259 nan 8.280 nan 0.000 0.495 223 T N -2.027 112.271 114.554 -0.426 0.000 2.867 223 T HA -0.127 4.219 4.350 -0.006 0.000 0.268 223 T C 1.660 176.166 174.700 -0.324 0.000 1.057 223 T CA 1.413 63.247 62.100 -0.445 0.000 1.136 223 T CB -0.337 68.333 68.868 -0.330 0.000 0.874 223 T HN 0.292 nan 8.240 nan 0.000 0.466 224 E N 1.141 121.162 120.200 -0.299 0.000 2.106 224 E HA -0.051 4.295 4.350 -0.006 0.000 0.192 224 E C 2.444 178.923 176.600 -0.202 0.000 0.984 224 E CA 1.400 57.655 56.400 -0.241 0.000 0.806 224 E CB -0.700 28.818 29.700 -0.304 0.000 0.750 224 E HN 0.593 nan 8.360 nan 0.000 0.458 225 T N 1.730 116.152 114.554 -0.220 0.000 2.812 225 T HA -0.021 4.325 4.350 -0.006 0.000 0.264 225 T C 2.120 176.716 174.700 -0.174 0.000 1.042 225 T CA 0.529 62.527 62.100 -0.169 0.000 1.140 225 T CB -0.129 68.656 68.868 -0.139 0.000 0.870 225 T HN 0.076 nan 8.240 nan 0.000 0.445 226 L N 0.685 121.746 121.223 -0.270 0.000 2.083 226 L HA -0.082 4.254 4.340 -0.006 0.000 0.209 226 L C 2.986 179.759 176.870 -0.163 0.000 1.083 226 L CA 1.178 55.867 54.840 -0.252 0.000 0.752 226 L CB -0.591 41.231 42.059 -0.396 0.000 0.899 226 L HN 0.256 nan 8.230 nan 0.000 0.433 227 A N -0.108 122.619 122.820 -0.156 0.000 1.872 227 A HA -0.189 4.127 4.320 -0.006 0.000 0.214 227 A C 2.174 179.730 177.584 -0.047 0.000 1.187 227 A CA 1.338 53.318 52.037 -0.096 0.000 0.614 227 A CB -0.626 18.321 19.000 -0.089 0.000 0.826 227 A HN 0.305 nan 8.150 nan 0.000 0.442 228 L N -0.002 121.197 121.223 -0.039 0.000 2.012 228 L HA -0.118 4.218 4.340 -0.006 0.000 0.210 228 L C 2.185 179.090 176.870 0.059 0.000 1.073 228 L CA 1.836 56.694 54.840 0.030 0.000 0.748 228 L CB -0.446 41.605 42.059 -0.014 0.000 0.891 228 L HN 0.391 nan 8.230 nan 0.000 0.431 229 L N -0.637 120.586 121.223 -0.001 0.000 2.275 229 L HA -0.143 4.193 4.340 -0.006 0.000 0.215 229 L C 2.466 179.329 176.870 -0.012 0.000 1.119 229 L CA 0.996 55.840 54.840 0.005 0.000 0.790 229 L CB -0.564 41.483 42.059 -0.020 0.000 0.919 229 L HN 0.300 nan 8.230 nan 0.000 0.443 230 K N 0.886 121.264 120.400 -0.036 0.000 2.076 230 K HA -0.131 4.185 4.320 -0.006 0.000 0.204 230 K C 1.826 178.379 176.600 -0.080 0.000 1.051 230 K CA 1.389 57.643 56.287 -0.055 0.000 0.949 230 K CB 0.024 32.486 32.500 -0.063 0.000 0.726 230 K HN 0.227 nan 8.250 nan 0.000 0.443 231 E N -0.995 119.153 120.200 -0.086 0.000 2.152 231 E HA -0.089 4.258 4.350 -0.006 0.000 0.192 231 E C -0.070 176.235 176.600 -0.491 0.000 0.983 231 E CA 0.862 57.123 56.400 -0.232 0.000 0.818 231 E CB 0.075 29.685 29.700 -0.150 0.000 0.758 231 E HN 0.427 nan 8.360 nan 0.000 0.467 232 H N -0.676 118.379 119.070 -0.025 0.000 2.380 232 H HA 0.110 4.662 4.556 -0.006 0.000 0.231 232 H C -1.980 173.324 175.328 -0.039 0.000 1.415 232 H CA -1.488 54.542 56.048 -0.029 0.000 1.433 232 H CB 0.904 30.662 29.762 -0.006 0.000 1.544 232 H HN 0.055 nan 8.280 nan 0.000 0.503 233 P HA -0.184 nan 4.420 nan 0.000 0.228 233 P C 1.093 178.387 177.300 -0.010 0.000 1.151 233 P CA 0.952 64.049 63.100 -0.004 0.000 0.770 233 P CB 0.591 32.275 31.700 -0.027 0.000 0.786 234 E N 0.174 120.347 120.200 -0.045 0.000 2.347 234 E HA -0.019 4.327 4.350 -0.006 0.000 0.196 234 E C 0.516 177.090 176.600 -0.044 0.000 1.008 234 E CA 0.206 56.521 56.400 -0.142 0.000 0.852 234 E CB -0.925 28.513 29.700 -0.436 0.000 0.783 234 E HN 0.040 nan 8.360 nan 0.000 0.505 235 V N 3.053 122.994 119.914 0.045 0.000 2.599 235 V HA -0.048 4.069 4.120 -0.006 0.000 0.300 235 V C 1.528 177.697 176.094 0.124 0.000 1.034 235 V CA 1.350 63.721 62.300 0.120 0.000 1.115 235 V CB 0.938 32.818 31.823 0.095 0.000 0.934 235 V HN 0.501 nan 8.190 nan 0.000 0.485 236 T N 0.811 115.476 114.554 0.185 0.000 3.003 236 T HA 0.612 4.959 4.350 -0.006 0.000 0.261 236 T C 0.216 174.983 174.700 0.112 0.000 1.003 236 T CA 0.433 62.659 62.100 0.211 0.000 0.917 236 T CB 0.547 69.626 68.868 0.352 0.000 1.084 236 T HN 1.020 nan 8.240 nan 0.000 0.522 237 A N 0.854 123.675 122.820 0.002 0.000 2.547 237 A HA 0.772 5.088 4.320 -0.006 0.000 0.297 237 A C -1.522 176.038 177.584 -0.041 0.000 1.056 237 A CA -0.885 51.039 52.037 -0.188 0.000 0.688 237 A CB 1.233 19.861 19.000 -0.620 0.000 1.282 237 A HN 0.406 nan 8.150 nan 0.000 0.400 238 I N 1.922 122.476 120.570 -0.027 0.000 2.466 238 I HA 0.384 4.550 4.170 -0.006 0.000 0.289 238 I C -1.238 174.934 176.117 0.092 0.000 1.026 238 I CA -0.476 60.831 61.300 0.012 0.000 1.078 238 I CB 2.015 39.998 38.000 -0.027 0.000 1.249 238 I HN 0.669 nan 8.210 nan 0.000 0.429 239 F N 6.946 126.856 119.950 -0.066 0.000 2.334 239 F HA 0.469 4.992 4.527 -0.006 0.000 0.367 239 F C 0.108 175.901 175.800 -0.012 0.000 1.115 239 F CA -0.865 57.130 58.000 -0.009 0.000 1.116 239 F CB 1.110 40.117 39.000 0.011 0.000 1.230 239 F HN 0.338 nan 8.300 nan 0.000 0.484 240 S N 3.881 119.506 115.700 -0.124 0.000 2.537 240 S HA 0.169 4.635 4.470 -0.006 0.000 0.275 240 S C 1.318 175.622 174.600 -0.493 0.000 1.272 240 S CA 0.018 58.011 58.200 -0.344 0.000 1.050 240 S CB 1.214 64.334 63.200 -0.132 0.000 0.961 240 S HN 0.869 nan 8.310 nan 0.000 0.496 241 S N 3.100 118.436 115.700 -0.606 0.000 2.402 241 S HA -0.107 4.359 4.470 -0.006 0.000 0.233 241 S C 0.604 175.097 174.600 -0.179 0.000 1.030 241 S CA 1.660 59.610 58.200 -0.417 0.000 1.003 241 S CB -0.610 62.383 63.200 -0.344 0.000 0.813 241 S HN 0.932 nan 8.310 nan 0.000 0.477 242 N N -1.206 117.433 118.700 -0.101 0.000 2.927 242 N HA 0.260 4.996 4.740 -0.006 0.000 0.248 242 N C -0.570 174.964 175.510 0.040 0.000 1.443 242 N CA -0.462 52.598 53.050 0.018 0.000 0.870 242 N CB 0.035 38.489 38.487 -0.055 0.000 1.444 242 N HN -0.268 nan 8.380 nan 0.000 0.519 243 D N 0.181 120.632 120.400 0.085 0.000 2.117 243 D HA -0.077 4.559 4.640 -0.006 0.000 0.197 243 D C 1.565 177.887 176.300 0.037 0.000 0.987 243 D CA 1.056 55.096 54.000 0.067 0.000 0.829 243 D CB -0.074 40.774 40.800 0.080 0.000 0.961 243 D HN 0.546 nan 8.370 nan 0.000 0.460 244 I N 0.656 121.250 120.570 0.041 0.000 2.286 244 I HA -0.224 3.942 4.170 -0.006 0.000 0.248 244 I C 1.935 178.051 176.117 -0.001 0.000 1.115 244 I CA 1.454 62.774 61.300 0.032 0.000 1.392 244 I CB -0.394 37.639 38.000 0.056 0.000 1.065 244 I HN -0.093 nan 8.210 nan 0.000 0.418 245 T N 0.588 115.123 114.554 -0.031 0.000 2.857 245 T HA -0.046 4.300 4.350 -0.006 0.000 0.266 245 T C 1.949 176.609 174.700 -0.066 0.000 1.048 245 T CA 1.214 63.267 62.100 -0.078 0.000 1.139 245 T CB -0.470 68.318 68.868 -0.134 0.000 0.874 245 T HN 0.486 nan 8.240 nan 0.000 0.455 246 A N 1.618 124.415 122.820 -0.039 0.000 1.972 246 A HA -0.030 4.287 4.320 -0.006 0.000 0.219 246 A C 2.145 179.727 177.584 -0.004 0.000 1.169 246 A CA 0.937 52.963 52.037 -0.019 0.000 0.635 246 A CB -0.610 18.398 19.000 0.014 0.000 0.810 246 A HN 0.384 nan 8.150 nan 0.000 0.446 247 I N 0.070 120.641 120.570 0.001 0.000 2.286 247 I HA -0.197 3.969 4.170 -0.006 0.000 0.248 247 I C 2.606 178.726 176.117 0.006 0.000 1.115 247 I CA 1.492 62.795 61.300 0.004 0.000 1.392 247 I CB -1.929 36.073 38.000 0.005 0.000 1.065 247 I HN 0.349 nan 8.210 nan 0.000 0.418 248 G N 0.544 109.346 108.800 0.004 0.000 2.402 248 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.216 248 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.216 248 G C 1.876 176.823 174.900 0.077 0.000 1.162 248 G CA 0.897 46.022 45.100 0.042 0.000 0.777 248 G HN 0.477 nan 8.290 nan 0.000 0.539 249 A N 0.626 123.450 122.820 0.008 0.000 1.902 249 A HA 0.071 4.387 4.320 -0.006 0.000 0.217 249 A C 2.425 180.027 177.584 0.029 0.000 1.181 249 A CA 1.286 53.320 52.037 -0.004 0.000 0.623 249 A CB -0.421 18.555 19.000 -0.039 0.000 0.818 249 A HN 0.354 nan 8.150 nan 0.000 0.443 250 L N -0.785 120.455 121.223 0.029 0.000 2.083 250 L HA -0.113 4.223 4.340 -0.006 0.000 0.209 250 L C 2.783 179.685 176.870 0.053 0.000 1.083 250 L CA 0.983 55.842 54.840 0.032 0.000 0.752 250 L CB -0.663 41.408 42.059 0.020 0.000 0.899 250 L HN 0.497 nan 8.230 nan 0.000 0.433 251 G N -0.574 108.271 108.800 0.073 0.000 2.408 251 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.217 251 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.217 251 G C 1.780 176.831 174.900 0.251 0.000 1.150 251 G CA 0.721 45.873 45.100 0.087 0.000 0.776 251 G HN 0.450 nan 8.290 nan 0.000 0.542 252 A N 1.275 124.277 122.820 0.303 0.000 1.902 252 A HA 0.262 4.579 4.320 -0.006 0.000 0.217 252 A C 2.820 180.448 177.584 0.074 0.000 1.181 252 A CA 2.228 54.356 52.037 0.153 0.000 0.623 252 A CB -0.813 18.154 19.000 -0.055 0.000 0.818 252 A HN 0.755 nan 8.150 nan 0.000 0.443 253 A N -0.331 122.522 122.820 0.055 0.000 1.902 253 A HA -0.192 4.125 4.320 -0.006 0.000 0.217 253 A C 2.260 179.870 177.584 0.044 0.000 1.181 253 A CA 1.824 53.882 52.037 0.034 0.000 0.623 253 A CB -0.516 18.501 19.000 0.028 0.000 0.818 253 A HN 0.562 nan 8.150 nan 0.000 0.443 254 R N -0.481 120.054 120.500 0.057 0.000 2.081 254 R HA -0.203 4.133 4.340 -0.006 0.000 0.235 254 R C 2.155 178.490 176.300 0.058 0.000 1.131 254 R CA 1.883 58.012 56.100 0.048 0.000 0.960 254 R CB -0.231 30.093 30.300 0.039 0.000 0.856 254 R HN 0.510 nan 8.270 nan 0.000 0.436 255 E N 0.694 120.952 120.200 0.098 0.000 2.110 255 E HA -0.145 4.201 4.350 -0.006 0.000 0.193 255 E C 1.689 178.321 176.600 0.052 0.000 0.988 255 E CA 1.282 57.742 56.400 0.101 0.000 0.804 255 E CB -0.176 29.643 29.700 0.199 0.000 0.745 255 E HN 0.450 nan 8.360 nan 0.000 0.458 256 L N -0.996 120.248 121.223 0.035 0.000 2.554 256 L HA 0.205 4.541 4.340 -0.006 0.000 0.226 256 L C 1.412 178.291 176.870 0.015 0.000 1.137 256 L CA 0.406 55.254 54.840 0.012 0.000 0.863 256 L CB -0.150 41.907 42.059 -0.003 0.000 0.985 256 L HN 0.434 nan 8.230 nan 0.000 0.451 257 G N 0.669 109.482 108.800 0.022 0.000 2.143 257 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.248 257 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.248 257 G C 0.123 175.034 174.900 0.018 0.000 0.991 257 G CA -0.179 44.932 45.100 0.018 0.000 0.689 257 G HN 0.238 nan 8.290 nan 0.000 0.522 258 L N 0.737 121.972 121.223 0.020 0.000 2.281 258 L HA 0.434 4.770 4.340 -0.006 0.000 0.285 258 L C 1.253 178.138 176.870 0.024 0.000 1.074 258 L CA -0.822 54.031 54.840 0.021 0.000 0.817 258 L CB 0.777 42.849 42.059 0.021 0.000 1.168 258 L HN 0.135 nan 8.230 nan 0.000 0.434 259 R N 2.467 122.982 120.500 0.025 0.000 2.491 259 R HA 0.358 4.695 4.340 -0.006 0.000 0.283 259 R C -0.805 175.513 176.300 0.030 0.000 1.072 259 R CA -0.383 55.732 56.100 0.026 0.000 1.048 259 R CB 0.979 31.293 30.300 0.024 0.000 0.983 259 R HN 0.317 nan 8.270 nan 0.000 0.450 260 V N 5.326 125.257 119.914 0.029 0.000 2.409 260 V HA 0.224 4.340 4.120 -0.006 0.000 0.291 260 V C -1.385 174.728 176.094 0.032 0.000 1.020 260 V CA -1.192 61.127 62.300 0.032 0.000 0.848 260 V CB 1.908 33.748 31.823 0.028 0.000 0.990 260 V HN 0.832 nan 8.190 nan 0.000 0.430 261 P HA 0.159 nan 4.420 nan 0.000 0.261 261 P C 0.686 178.021 177.300 0.060 0.000 1.268 261 P CA 0.051 63.181 63.100 0.051 0.000 0.833 261 P CB 0.853 32.588 31.700 0.058 0.000 1.231 262 E N 0.847 121.074 120.200 0.046 0.000 2.097 262 E HA -0.169 4.177 4.350 -0.006 0.000 0.196 262 E C 1.419 178.049 176.600 0.050 0.000 1.000 262 E CA 1.600 58.025 56.400 0.043 0.000 0.804 262 E CB -0.353 29.366 29.700 0.030 0.000 0.740 262 E HN 0.356 nan 8.360 nan 0.000 0.454 263 D N -1.309 119.122 120.400 0.051 0.000 2.431 263 D HA 0.132 4.769 4.640 -0.006 0.000 0.227 263 D C -0.014 176.331 176.300 0.074 0.000 1.030 263 D CA 0.035 54.067 54.000 0.054 0.000 0.897 263 D CB 0.655 41.478 40.800 0.039 0.000 1.058 263 D HN 0.029 nan 8.370 nan 0.000 0.500 264 L N 0.469 121.732 121.223 0.066 0.000 2.436 264 L HA 0.389 4.726 4.340 -0.006 0.000 0.268 264 L C -1.159 175.735 176.870 0.040 0.000 0.974 264 L CA -0.355 54.521 54.840 0.059 0.000 0.826 264 L CB 2.387 44.467 42.059 0.035 0.000 1.291 264 L HN -0.352 nan 8.230 nan 0.000 0.406 265 S N 5.139 120.836 115.700 -0.004 0.000 2.508 265 S HA 0.771 5.237 4.470 -0.006 0.000 0.284 265 S C -0.535 174.033 174.600 -0.053 0.000 1.192 265 S CA -0.342 57.826 58.200 -0.052 0.000 1.070 265 S CB 0.821 63.899 63.200 -0.204 0.000 1.004 265 S HN 0.490 nan 8.310 nan 0.000 0.493 266 I N 3.166 123.733 120.570 -0.004 0.000 2.569 266 I HA 0.513 4.679 4.170 -0.006 0.000 0.290 266 I C -0.953 175.200 176.117 0.060 0.000 1.088 266 I CA -0.465 60.849 61.300 0.023 0.000 1.047 266 I CB 1.805 39.818 38.000 0.021 0.000 1.237 266 I HN 0.510 nan 8.210 nan 0.000 0.421 267 I N 4.687 125.322 120.570 0.110 0.000 2.498 267 I HA 0.737 4.903 4.170 -0.006 0.000 0.290 267 I C 0.004 176.257 176.117 0.227 0.000 1.032 267 I CA -0.081 61.306 61.300 0.145 0.000 1.073 267 I CB 1.769 39.855 38.000 0.143 0.000 1.251 267 I HN 0.663 nan 8.210 nan 0.000 0.426 268 G N 5.196 114.101 108.800 0.176 0.000 2.736 268 G HA2 0.421 4.377 3.960 -0.006 0.000 0.229 268 G HA3 0.421 4.377 3.960 -0.006 0.000 0.229 268 G C -2.004 173.084 174.900 0.313 0.000 1.380 268 G CA -0.404 44.823 45.100 0.212 0.000 1.040 268 G HN 0.596 nan 8.290 nan 0.000 0.568 269 Y N -0.979 119.397 120.300 0.126 0.000 2.390 269 Y HA 0.409 4.954 4.550 -0.007 0.000 0.324 269 Y C -0.402 175.537 175.900 0.065 0.000 1.151 269 Y CA -0.453 57.721 58.100 0.123 0.000 1.053 269 Y CB 2.030 40.600 38.460 0.183 0.000 1.277 269 Y HN 0.640 nan 8.280 nan 0.000 0.432 270 D N 1.719 122.279 120.400 0.265 0.000 2.473 270 D HA -0.205 4.432 4.640 -0.006 0.000 0.219 270 D C -0.168 176.204 176.300 0.120 0.000 0.688 270 D CA 1.037 55.177 54.000 0.234 0.000 0.941 270 D CB -0.949 39.997 40.800 0.243 0.000 1.496 270 D HN 0.557 nan 8.370 nan 0.000 0.682 271 N N 0.976 119.715 118.700 0.064 0.000 2.727 271 N HA -0.175 4.561 4.740 -0.006 0.000 0.251 271 N C -0.443 175.086 175.510 0.032 0.000 1.040 271 N CA 1.524 54.590 53.050 0.028 0.000 0.712 271 N CB -1.092 37.397 38.487 0.004 0.000 0.912 271 N HN 0.572 nan 8.380 nan 0.000 0.545 272 T N -2.836 111.743 114.554 0.043 0.000 2.802 272 T HA 0.281 4.627 4.350 -0.006 0.000 0.305 272 T C -1.226 173.467 174.700 -0.012 0.000 1.053 272 T CA -0.853 61.257 62.100 0.016 0.000 1.058 272 T CB 0.970 69.858 68.868 0.032 0.000 0.988 272 T HN -0.060 nan 8.240 nan 0.000 0.539 273 P HA -0.007 nan 4.420 nan 0.000 0.218 273 P C 1.663 178.949 177.300 -0.024 0.000 1.148 273 P CA 0.824 63.899 63.100 -0.041 0.000 0.822 273 P CB -0.132 31.529 31.700 -0.065 0.000 0.784 274 L N -1.046 120.167 121.223 -0.017 0.000 2.046 274 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 274 L C 2.448 179.319 176.870 0.000 0.000 1.077 274 L CA 1.696 56.533 54.840 -0.006 0.000 0.747 274 L CB -1.286 40.775 42.059 0.003 0.000 0.896 274 L HN -0.040 nan 8.230 nan 0.000 0.432 275 A N -0.523 122.301 122.820 0.006 0.000 2.019 275 A HA -0.218 4.099 4.320 -0.006 0.000 0.219 275 A C 2.174 179.759 177.584 0.001 0.000 1.164 275 A CA 1.344 53.386 52.037 0.009 0.000 0.644 275 A CB -0.384 18.626 19.000 0.017 0.000 0.805 275 A HN 0.516 nan 8.150 nan 0.000 0.449 276 Q N 0.190 119.988 119.800 -0.004 0.000 2.378 276 Q HA -0.008 4.328 4.340 -0.006 0.000 0.205 276 Q C 0.795 176.791 176.000 -0.008 0.000 0.954 276 Q CA 0.751 56.549 55.803 -0.008 0.000 0.901 276 Q CB -0.306 28.424 28.738 -0.014 0.000 0.981 276 Q HN 0.794 nan 8.270 nan 0.000 0.483 277 T N -1.855 112.695 114.554 -0.007 0.000 2.900 277 T HA 0.110 4.457 4.350 -0.006 0.000 0.307 277 T C 0.819 175.517 174.700 -0.003 0.000 1.065 277 T CA -0.537 61.559 62.100 -0.006 0.000 1.105 277 T CB 1.441 70.305 68.868 -0.006 0.000 0.979 277 T HN 0.040 nan 8.240 nan 0.000 0.544 278 R N 0.718 121.215 120.500 -0.003 0.000 2.115 278 R HA 0.023 4.359 4.340 -0.006 0.000 0.230 278 R C 2.052 178.352 176.300 0.000 0.000 1.111 278 R CA 1.278 57.377 56.100 -0.001 0.000 0.976 278 R CB -1.229 29.070 30.300 -0.002 0.000 0.870 278 R HN 0.680 nan 8.270 nan 0.000 0.445 279 L N -0.002 121.220 121.223 -0.001 0.000 2.017 279 L HA -0.020 4.316 4.340 -0.006 0.000 0.208 279 L C 1.963 178.834 176.870 0.002 0.000 1.073 279 L CA 1.849 56.688 54.840 -0.000 0.000 0.745 279 L CB -0.275 41.782 42.059 -0.003 0.000 0.894 279 L HN 0.303 nan 8.230 nan 0.000 0.432 280 I N -1.201 119.370 120.570 0.002 0.000 2.429 280 I HA -0.083 4.083 4.170 -0.006 0.000 0.247 280 I C 0.705 176.827 176.117 0.008 0.000 1.099 280 I CA 0.641 61.944 61.300 0.005 0.000 1.422 280 I CB -0.207 37.796 38.000 0.005 0.000 1.112 280 I HN 0.380 nan 8.210 nan 0.000 0.430 281 N N 1.854 120.557 118.700 0.006 0.000 2.686 281 N HA -0.215 4.521 4.740 -0.006 0.000 0.261 281 N C -0.586 174.931 175.510 0.012 0.000 1.001 281 N CA 0.206 53.261 53.050 0.007 0.000 0.764 281 N CB -1.018 37.474 38.487 0.008 0.000 0.898 281 N HN 0.227 nan 8.380 nan 0.000 0.544 282 L N 0.804 122.034 121.223 0.012 0.000 2.290 282 L HA 0.454 4.790 4.340 -0.006 0.000 0.284 282 L C 0.221 177.100 176.870 0.015 0.000 1.078 282 L CA -0.136 54.715 54.840 0.019 0.000 0.815 282 L CB 0.923 42.996 42.059 0.023 0.000 1.162 282 L HN 0.213 nan 8.230 nan 0.000 0.435 283 T N 4.034 118.601 114.554 0.022 0.000 2.870 283 T HA 0.417 4.763 4.350 -0.006 0.000 0.300 283 T C 0.029 174.733 174.700 0.007 0.000 0.989 283 T CA 0.177 62.282 62.100 0.007 0.000 1.139 283 T CB 0.414 69.303 68.868 0.034 0.000 0.920 283 T HN 0.837 nan 8.240 nan 0.000 0.537 284 T N 2.240 116.774 114.554 -0.034 0.000 2.769 284 T HA 0.498 4.845 4.350 -0.006 0.000 0.306 284 T C -1.511 173.110 174.700 -0.132 0.000 1.400 284 T CA -0.827 61.253 62.100 -0.034 0.000 1.007 284 T CB 0.805 69.674 68.868 0.000 0.000 1.392 284 T HN 0.285 nan 8.240 nan 0.000 0.500 285 I N 3.533 123.964 120.570 -0.231 0.000 2.325 285 I HA 0.294 4.460 4.170 -0.006 0.000 0.291 285 I C 0.350 176.233 176.117 -0.391 0.000 1.019 285 I CA -0.426 60.602 61.300 -0.452 0.000 1.302 285 I CB 1.046 38.453 38.000 -0.988 0.000 1.401 285 I HN 0.693 nan 8.210 nan 0.000 0.485 286 D N 6.194 126.456 120.400 -0.231 0.000 2.358 286 D HA -0.029 4.607 4.640 -0.006 0.000 0.258 286 D C 0.728 176.977 176.300 -0.086 0.000 1.223 286 D CA -0.074 53.862 54.000 -0.107 0.000 0.886 286 D CB 0.904 41.667 40.800 -0.060 0.000 1.120 286 D HN 0.482 nan 8.370 nan 0.000 0.482 287 D N 2.824 123.245 120.400 0.035 0.000 2.319 287 D HA -0.103 4.533 4.640 -0.006 0.000 0.230 287 D C 0.333 176.777 176.300 0.240 0.000 1.094 287 D CA -0.308 53.817 54.000 0.209 0.000 0.856 287 D CB -0.434 40.586 40.800 0.366 0.000 0.915 287 D HN 0.344 nan 8.370 nan 0.000 0.517 288 N N 0.607 119.398 118.700 0.152 0.000 2.727 288 N HA -0.231 4.505 4.740 -0.006 0.000 0.249 288 N C 0.730 176.365 175.510 0.208 0.000 1.048 288 N CA 0.828 53.968 53.050 0.151 0.000 0.714 288 N CB -1.390 37.188 38.487 0.150 0.000 0.959 288 N HN 0.400 nan 8.380 nan 0.000 0.544 289 S N -1.230 114.600 115.700 0.216 0.000 2.442 289 S HA -0.042 4.424 4.470 -0.006 0.000 0.236 289 S C 2.031 176.728 174.600 0.162 0.000 1.007 289 S CA 0.912 59.260 58.200 0.247 0.000 0.965 289 S CB -0.017 63.313 63.200 0.217 0.000 0.773 289 S HN 0.489 nan 8.310 nan 0.000 0.504 290 I N 2.045 122.683 120.570 0.112 0.000 2.286 290 I HA -0.011 4.155 4.170 -0.006 0.000 0.245 290 I C 2.851 179.040 176.117 0.120 0.000 1.104 290 I CA 1.096 62.447 61.300 0.086 0.000 1.397 290 I CB -0.863 37.161 38.000 0.041 0.000 1.072 290 I HN 0.463 nan 8.210 nan 0.000 0.417 291 G N 0.358 109.229 108.800 0.118 0.000 2.408 291 G HA2 -0.143 3.814 3.960 -0.006 0.000 0.217 291 G HA3 -0.143 3.814 3.960 -0.006 0.000 0.217 291 G C 1.712 176.726 174.900 0.190 0.000 1.150 291 G CA 0.550 45.733 45.100 0.139 0.000 0.776 291 G HN 0.207 nan 8.290 nan 0.000 0.542 292 V N 1.517 121.548 119.914 0.195 0.000 2.343 292 V HA -0.069 4.047 4.120 -0.006 0.000 0.247 292 V C 3.116 179.304 176.094 0.157 0.000 1.051 292 V CA 2.047 64.463 62.300 0.193 0.000 1.036 292 V CB -0.921 31.092 31.823 0.317 0.000 0.654 292 V HN 0.428 nan 8.190 nan 0.000 0.451 293 G N -1.753 107.145 108.800 0.163 0.000 2.422 293 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.218 293 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.218 293 G C 1.525 176.494 174.900 0.114 0.000 1.146 293 G CA 1.050 46.221 45.100 0.117 0.000 0.769 293 G HN 0.538 nan 8.290 nan 0.000 0.547 294 Y N 1.945 122.262 120.300 0.029 0.000 2.089 294 Y HA -0.116 4.430 4.550 -0.006 0.000 0.282 294 Y C 2.690 178.592 175.900 0.004 0.000 1.139 294 Y CA 2.084 60.194 58.100 0.018 0.000 1.123 294 Y CB -0.239 38.235 38.460 0.024 0.000 0.980 294 Y HN 0.145 nan 8.280 nan 0.000 0.493 295 N N 0.271 119.032 118.700 0.101 0.000 2.244 295 N HA -0.129 4.607 4.740 -0.006 0.000 0.183 295 N C 1.869 177.311 175.510 -0.113 0.000 1.016 295 N CA 1.282 54.317 53.050 -0.026 0.000 0.866 295 N CB -0.709 37.808 38.487 0.050 0.000 0.980 295 N HN 0.520 nan 8.380 nan 0.000 0.430 296 A N 0.708 123.485 122.820 -0.072 0.000 1.902 296 A HA 0.008 4.324 4.320 -0.006 0.000 0.217 296 A C 2.310 179.824 177.584 -0.117 0.000 1.181 296 A CA 1.886 53.867 52.037 -0.093 0.000 0.623 296 A CB -0.886 18.096 19.000 -0.030 0.000 0.818 296 A HN 0.303 nan 8.150 nan 0.000 0.443 297 A N -0.262 122.483 122.820 -0.125 0.000 1.902 297 A HA -0.022 4.295 4.320 -0.006 0.000 0.217 297 A C 2.173 179.646 177.584 -0.185 0.000 1.181 297 A CA 1.453 53.398 52.037 -0.152 0.000 0.623 297 A CB -0.598 18.312 19.000 -0.149 0.000 0.818 297 A HN 0.468 nan 8.150 nan 0.000 0.443 298 L N -1.134 119.943 121.223 -0.244 0.000 2.046 298 L HA -0.172 4.165 4.340 -0.006 0.000 0.208 298 L C 2.568 179.357 176.870 -0.136 0.000 1.077 298 L CA 1.150 55.863 54.840 -0.212 0.000 0.747 298 L CB -0.534 41.373 42.059 -0.254 0.000 0.896 298 L HN 0.450 nan 8.230 nan 0.000 0.432 299 L N -0.220 120.918 121.223 -0.140 0.000 2.046 299 L HA -0.213 4.123 4.340 -0.006 0.000 0.208 299 L C 2.314 179.126 176.870 -0.096 0.000 1.077 299 L CA 1.589 56.358 54.840 -0.118 0.000 0.747 299 L CB -0.487 41.461 42.059 -0.185 0.000 0.896 299 L HN 0.113 nan 8.230 nan 0.000 0.432 300 L N -1.241 119.913 121.223 -0.115 0.000 2.046 300 L HA -0.157 4.179 4.340 -0.006 0.000 0.208 300 L C 2.282 179.084 176.870 -0.112 0.000 1.077 300 L CA 1.575 56.346 54.840 -0.115 0.000 0.747 300 L CB -0.703 41.267 42.059 -0.147 0.000 0.896 300 L HN 0.315 nan 8.230 nan 0.000 0.432 301 L N -0.583 120.573 121.223 -0.112 0.000 2.083 301 L HA -0.090 4.246 4.340 -0.006 0.000 0.209 301 L C 1.922 178.773 176.870 -0.032 0.000 1.083 301 L CA 1.337 56.135 54.840 -0.070 0.000 0.752 301 L CB -0.659 41.368 42.059 -0.055 0.000 0.899 301 L HN 0.572 nan 8.230 nan 0.000 0.433 316 T N 3.361 117.996 114.554 0.134 0.000 2.833 316 T HA 0.437 4.783 4.350 -0.006 0.000 0.297 316 T C -0.034 174.724 174.700 0.097 0.000 1.015 316 T CA -0.416 61.737 62.100 0.088 0.000 0.963 316 T CB 1.552 70.464 68.868 0.073 0.000 0.955 316 T HN 0.081 nan 8.240 nan 0.000 0.449 317 L N 2.703 123.991 121.223 0.110 0.000 2.360 317 L HA 0.475 4.811 4.340 -0.006 0.000 0.271 317 L C 0.440 177.386 176.870 0.126 0.000 1.057 317 L CA -1.236 53.675 54.840 0.118 0.000 0.803 317 L CB 0.922 43.062 42.059 0.134 0.000 1.207 317 L HN 0.327 nan 8.230 nan 0.000 0.445 318 Q N 3.127 122.988 119.800 0.101 0.000 2.286 318 Q HA 0.346 4.682 4.340 -0.006 0.000 0.257 318 Q C -2.228 173.823 176.000 0.084 0.000 0.941 318 Q CA -1.629 54.228 55.803 0.090 0.000 0.912 318 Q CB 1.263 30.038 28.738 0.062 0.000 1.192 318 Q HN 0.315 nan 8.270 nan 0.000 0.410 319 P HA 0.314 nan 4.420 nan 0.000 0.281 319 P C -0.939 176.349 177.300 -0.020 0.000 1.281 319 P CA -0.401 62.721 63.100 0.036 0.000 0.811 319 P CB 1.307 33.036 31.700 0.048 0.000 1.154 320 S N -0.606 115.048 115.700 -0.078 0.000 2.565 320 S HA 0.454 4.920 4.470 -0.006 0.000 0.269 320 S C -1.011 173.504 174.600 -0.142 0.000 1.153 320 S CA -0.865 57.283 58.200 -0.087 0.000 0.835 320 S CB 0.777 63.944 63.200 -0.054 0.000 1.122 320 S HN 0.377 nan 8.310 nan 0.000 0.462 321 L N 1.735 122.867 121.223 -0.151 0.000 2.331 321 L HA 0.640 4.976 4.340 -0.006 0.000 0.278 321 L C -1.044 175.726 176.870 -0.167 0.000 1.106 321 L CA -0.220 54.499 54.840 -0.202 0.000 0.824 321 L CB 0.129 42.026 42.059 -0.270 0.000 1.142 321 L HN 0.741 nan 8.230 nan 0.000 0.443 322 I N 5.127 125.602 120.570 -0.159 0.000 2.420 322 I HA 0.286 4.452 4.170 -0.006 0.000 0.282 322 I C -0.365 175.685 176.117 -0.112 0.000 1.019 322 I CA -0.459 60.776 61.300 -0.110 0.000 1.130 322 I CB 1.188 39.142 38.000 -0.077 0.000 1.262 322 I HN 0.619 nan 8.210 nan 0.000 0.454 323 E N 6.808 126.945 120.200 -0.105 0.000 2.194 323 E HA 0.396 4.742 4.350 -0.006 0.000 0.284 323 E C -0.191 176.395 176.600 -0.023 0.000 1.035 323 E CA -0.290 56.067 56.400 -0.072 0.000 0.836 323 E CB 1.729 31.396 29.700 -0.055 0.000 1.070 323 E HN 0.536 nan 8.360 nan 0.000 0.401 324 R N 1.358 121.856 120.500 -0.002 0.000 2.845 324 R HA 0.387 4.723 4.340 -0.006 0.000 0.112 324 R C 0.996 177.311 176.300 0.024 0.000 1.012 324 R CA -0.523 55.582 56.100 0.008 0.000 0.744 324 R CB 0.035 30.337 30.300 0.003 0.000 0.926 324 R HN 0.511 nan 8.270 nan 0.000 0.376 325 G N 0.319 109.134 108.800 0.025 0.000 3.575 325 G HA2 -0.000 3.956 3.960 -0.006 0.000 0.273 325 G HA3 -0.000 3.956 3.960 -0.006 0.000 0.273 325 G C 0.608 175.530 174.900 0.037 0.000 1.053 325 G CA 0.047 45.165 45.100 0.031 0.000 0.803 325 G HN 0.554 nan 8.290 nan 0.000 0.528 326 T N -3.397 111.183 114.554 0.042 0.000 3.069 326 T HA 0.307 4.654 4.350 -0.006 0.000 0.252 326 T C 0.534 175.265 174.700 0.052 0.000 1.053 326 T CA -0.348 61.778 62.100 0.043 0.000 0.964 326 T CB -0.067 68.824 68.868 0.038 0.000 1.005 326 T HN 0.038 nan 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