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 3edl_1_D DATA FIRST_RESID 73 DATA SEQUENCE ICVCVRKRPL NKQELAKKEI DVISVPSKCL LLVHEPKLKV DLTKYLENQA DATA SEQUENCE FCFDFAFDET ASNEVVYRFT ARPLVQTIFE GGKATCFAYG QTGSGKTHTM DATA SEQUENCE GGDLXXXXQN ASKGIYAMAS RDVFLLKNQP RYRNLNLEVY VTFFEIYNGK DATA SEQUENCE VFDLLNKKAK LRVLEDSRQQ VQVVGLQEYL VTCADDVIKM INMGSACRTX DATA SEQUENCE XXXXXXXNSS RSHACFQILL RTKGRLHGKF SLVDLAGNEX XXXXXXXXXX DATA SEQUENCE XRMEGAEINK SLLALKECIR ALGQXXXXXX FRESKLTQVL RDSFIGENSR DATA SEQUENCE TCMIAMISPG ISSCEYTLNT LRYADRVKEL S 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 73 I HA 0.000 nan 4.170 nan 0.000 0.288 73 I C 0.000 176.185 176.117 0.113 0.000 1.063 73 I CA 0.000 61.366 61.300 0.111 0.000 1.566 73 I CB 0.000 38.051 38.000 0.085 0.000 1.214 74 C N 8.078 127.472 119.300 0.156 0.000 2.441 74 C HA 0.873 5.333 4.460 0.000 0.000 0.318 74 C C -0.981 174.137 174.990 0.213 0.000 1.222 74 C CA -0.092 59.033 59.018 0.178 0.000 1.474 74 C CB 1.132 29.011 27.740 0.232 0.000 2.125 74 C HN 0.566 nan 8.230 nan 0.000 0.479 75 V N 5.632 125.673 119.914 0.212 0.000 2.487 75 V HA 0.601 4.721 4.120 0.000 0.000 0.298 75 V C -0.059 176.213 176.094 0.297 0.000 1.028 75 V CA -0.281 62.171 62.300 0.254 0.000 0.860 75 V CB 1.188 33.176 31.823 0.275 0.000 0.991 75 V HN 1.090 nan 8.190 nan 0.000 0.427 76 C N 3.602 123.039 119.300 0.227 0.000 2.848 76 C HA 0.861 5.321 4.460 0.000 0.000 0.317 76 C C -0.083 174.829 174.990 -0.131 0.000 1.260 76 C CA -0.750 58.368 59.018 0.167 0.000 1.656 76 C CB 2.009 30.009 27.740 0.433 0.000 2.174 76 C HN 0.709 nan 8.230 nan 0.000 0.479 77 V N 1.822 121.603 119.914 -0.222 0.000 2.789 77 V HA 0.770 4.890 4.120 0.000 0.000 0.311 77 V C -0.919 175.233 176.094 0.097 0.000 1.073 77 V CA -0.415 61.713 62.300 -0.286 0.000 0.921 77 V CB 1.821 33.186 31.823 -0.763 0.000 1.009 77 V HN 0.926 nan 8.190 nan 0.000 0.426 78 R N 5.062 125.633 120.500 0.118 0.000 2.483 78 R HA 0.479 4.819 4.340 0.000 0.000 0.303 78 R C -0.991 175.361 176.300 0.087 0.000 0.987 78 R CA -0.699 55.520 56.100 0.198 0.000 0.881 78 R CB 1.495 31.887 30.300 0.152 0.000 1.177 78 R HN 0.794 nan 8.270 nan 0.000 0.451 79 K N 5.044 125.501 120.400 0.094 0.000 2.234 79 K HA 0.219 4.539 4.320 0.000 0.000 0.282 79 K C -0.509 176.112 176.600 0.035 0.000 1.039 79 K CA -0.619 55.700 56.287 0.052 0.000 0.928 79 K CB 0.817 33.355 32.500 0.062 0.000 1.039 79 K HN 0.716 nan 8.250 nan 0.000 0.470 80 R N 4.056 124.555 120.500 -0.002 0.000 2.536 80 R HA 0.496 4.836 4.340 0.000 0.000 0.279 80 R C -2.482 173.804 176.300 -0.023 0.000 1.001 80 R CA -1.743 54.335 56.100 -0.037 0.000 1.027 80 R CB 0.824 31.070 30.300 -0.089 0.000 1.096 80 R HN 0.364 nan 8.270 nan 0.000 0.502 81 P HA 0.069 nan 4.420 nan 0.000 0.276 81 P C -0.402 176.885 177.300 -0.022 0.000 1.261 81 P CA -0.500 62.592 63.100 -0.015 0.000 0.800 81 P CB 0.721 32.413 31.700 -0.014 0.000 1.066 82 L N 1.760 122.978 121.223 -0.008 0.000 2.453 82 L HA 0.054 4.394 4.340 0.000 0.000 0.272 82 L C 1.413 178.272 176.870 -0.018 0.000 1.182 82 L CA -0.098 54.736 54.840 -0.009 0.000 0.858 82 L CB -0.314 41.745 42.059 0.000 0.000 1.120 82 L HN 0.530 nan 8.230 nan 0.000 0.474 83 N N 2.444 121.131 118.700 -0.022 0.000 2.476 83 N HA 0.196 4.936 4.740 0.000 0.000 0.287 83 N C 0.454 175.954 175.510 -0.016 0.000 1.262 83 N CA -0.672 52.363 53.050 -0.025 0.000 0.980 83 N CB 0.504 38.971 38.487 -0.033 0.000 1.163 83 N HN 0.233 nan 8.380 nan 0.000 0.592 84 K N -0.278 120.113 120.400 -0.015 0.000 2.009 84 K HA -0.176 4.144 4.320 0.000 0.000 0.210 84 K C 1.787 178.382 176.600 -0.008 0.000 1.049 84 K CA 1.801 58.082 56.287 -0.010 0.000 0.929 84 K CB -0.647 31.847 32.500 -0.010 0.000 0.714 84 K HN 0.567 nan 8.250 nan 0.000 0.440 85 Q N 1.096 120.891 119.800 -0.009 0.000 2.077 85 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 85 Q C 2.076 178.073 176.000 -0.004 0.000 0.989 85 Q CA 1.777 57.576 55.803 -0.007 0.000 0.853 85 Q CB -0.360 28.373 28.738 -0.008 0.000 0.907 85 Q HN 0.478 nan 8.270 nan 0.000 0.418 86 E N 0.074 120.271 120.200 -0.005 0.000 2.077 86 E HA -0.136 4.214 4.350 0.000 0.000 0.193 86 E C 2.018 178.618 176.600 -0.000 0.000 0.989 86 E CA 0.934 57.334 56.400 -0.001 0.000 0.800 86 E CB -0.210 29.490 29.700 -0.001 0.000 0.746 86 E HN 0.264 nan 8.360 nan 0.000 0.452 87 L N 0.669 121.891 121.223 -0.002 0.000 2.046 87 L HA -0.184 4.156 4.340 0.000 0.000 0.208 87 L C 2.607 179.476 176.870 -0.001 0.000 1.077 87 L CA 1.002 55.842 54.840 -0.001 0.000 0.747 87 L CB -0.492 41.566 42.059 -0.002 0.000 0.896 87 L HN 0.159 nan 8.230 nan 0.000 0.432 88 A N 0.033 122.852 122.820 -0.002 0.000 1.902 88 A HA -0.212 4.108 4.320 0.000 0.000 0.217 88 A C 2.180 179.764 177.584 -0.001 0.000 1.181 88 A CA 1.559 53.596 52.037 -0.001 0.000 0.623 88 A CB -0.361 18.638 19.000 -0.002 0.000 0.818 88 A HN 0.311 nan 8.150 nan 0.000 0.443 89 K N -0.438 119.962 120.400 -0.000 0.000 2.589 89 K HA 0.028 4.348 4.320 0.000 0.000 0.192 89 K C -0.423 176.178 176.600 0.001 0.000 1.029 89 K CA 0.390 56.678 56.287 0.001 0.000 1.031 89 K CB -0.083 32.419 32.500 0.002 0.000 0.821 89 K HN 0.472 nan 8.250 nan 0.000 0.502 90 K N 1.389 121.790 120.400 0.001 0.000 3.096 90 K HA -0.153 4.167 4.320 0.000 0.000 0.266 90 K C -0.778 175.823 176.600 0.002 0.000 1.043 90 K CA 0.487 56.775 56.287 0.001 0.000 0.758 90 K CB -1.034 31.466 32.500 0.001 0.000 1.260 90 K HN 0.222 nan 8.250 nan 0.000 0.481 91 E N 0.914 121.116 120.200 0.004 0.000 2.360 91 E HA 0.080 4.430 4.350 0.000 0.000 0.269 91 E C 0.676 177.280 176.600 0.008 0.000 1.022 91 E CA -0.042 56.362 56.400 0.006 0.000 0.887 91 E CB 0.613 30.318 29.700 0.008 0.000 0.990 91 E HN 0.126 nan 8.360 nan 0.000 0.426 92 I N 2.438 123.013 120.570 0.009 0.000 2.472 92 I HA 0.040 4.210 4.170 0.000 0.000 0.290 92 I C 0.579 176.710 176.117 0.022 0.000 1.016 92 I CA -0.493 60.814 61.300 0.011 0.000 1.348 92 I CB 0.696 38.700 38.000 0.008 0.000 1.417 92 I HN 0.325 nan 8.210 nan 0.000 0.521 93 D N 5.676 126.092 120.400 0.027 0.000 2.316 93 D HA 0.183 4.823 4.640 0.000 0.000 0.245 93 D C 0.523 176.869 176.300 0.077 0.000 1.171 93 D CA -0.239 53.787 54.000 0.044 0.000 0.856 93 D CB 1.150 41.974 40.800 0.039 0.000 1.090 93 D HN 0.326 nan 8.370 nan 0.000 0.476 94 V N 2.342 122.318 119.914 0.102 0.000 3.121 94 V HA 0.360 4.480 4.120 0.000 0.000 0.344 94 V C 0.026 176.260 176.094 0.232 0.000 1.390 94 V CA -0.475 61.933 62.300 0.181 0.000 1.177 94 V CB -0.356 31.539 31.823 0.119 0.000 1.163 94 V HN 0.321 nan 8.190 nan 0.000 0.484 95 I N 0.739 121.423 120.570 0.190 0.000 2.509 95 I HA 0.684 4.854 4.170 0.000 0.000 0.293 95 I C -0.124 176.098 176.117 0.176 0.000 1.020 95 I CA -0.131 61.247 61.300 0.129 0.000 1.088 95 I CB 1.647 39.692 38.000 0.074 0.000 1.267 95 I HN 0.180 nan 8.210 nan 0.000 0.430 96 S N 3.789 119.578 115.700 0.149 0.000 2.536 96 S HA 0.596 5.066 4.470 0.000 0.000 0.287 96 S C -0.629 174.039 174.600 0.113 0.000 1.101 96 S CA -0.617 57.693 58.200 0.183 0.000 0.950 96 S CB 2.864 66.268 63.200 0.340 0.000 1.056 96 S HN 0.483 nan 8.310 nan 0.000 0.481 97 V N 4.791 124.766 119.914 0.102 0.000 2.383 97 V HA 0.458 4.578 4.120 0.000 0.000 0.264 97 V C -1.972 174.164 176.094 0.070 0.000 1.001 97 V CA -1.720 60.632 62.300 0.086 0.000 0.828 97 V CB 1.277 33.150 31.823 0.084 0.000 1.069 97 V HN 0.799 nan 8.190 nan 0.000 0.451 98 P HA 0.035 nan 4.420 nan 0.000 0.230 98 P C 0.466 177.786 177.300 0.033 0.000 1.158 98 P CA 1.277 64.408 63.100 0.053 0.000 0.769 98 P CB 0.322 32.055 31.700 0.056 0.000 0.807 99 S N -1.907 113.809 115.700 0.026 0.000 2.656 99 S HA 0.380 4.850 4.470 0.000 0.000 0.273 99 S C 0.426 175.021 174.600 -0.009 0.000 1.168 99 S CA -0.913 57.291 58.200 0.006 0.000 0.817 99 S CB 1.453 64.651 63.200 -0.003 0.000 1.146 99 S HN -0.228 nan 8.310 nan 0.000 0.475 100 K N -0.453 119.926 120.400 -0.035 0.000 2.555 100 K HA 0.180 4.500 4.320 0.000 0.000 0.193 100 K C 0.172 176.721 176.600 -0.085 0.000 1.032 100 K CA 0.601 56.843 56.287 -0.075 0.000 1.004 100 K CB -0.405 32.041 32.500 -0.089 0.000 0.804 100 K HN 0.589 nan 8.250 nan 0.000 0.496 101 C N -0.143 119.126 119.300 -0.051 0.000 3.911 101 C HA 0.317 4.777 4.460 0.000 0.000 0.318 101 C C 0.135 175.139 174.990 0.022 0.000 1.643 101 C CA -0.629 58.364 59.018 -0.042 0.000 1.845 101 C CB 0.335 28.015 27.740 -0.100 0.000 2.981 101 C HN 0.255 nan 8.230 nan 0.000 0.656 102 L N 1.858 123.102 121.223 0.035 0.000 2.313 102 L HA 0.635 4.975 4.340 0.000 0.000 0.283 102 L C -0.895 176.048 176.870 0.121 0.000 1.013 102 L CA -0.295 54.582 54.840 0.062 0.000 0.816 102 L CB 1.691 43.764 42.059 0.023 0.000 1.236 102 L HN 0.204 nan 8.230 nan 0.000 0.419 103 L N 4.337 125.681 121.223 0.202 0.000 2.362 103 L HA 0.542 4.882 4.340 0.000 0.000 0.275 103 L C -1.465 175.529 176.870 0.207 0.000 0.998 103 L CA -0.662 54.307 54.840 0.215 0.000 0.820 103 L CB 1.757 43.995 42.059 0.298 0.000 1.270 103 L HN 0.405 nan 8.230 nan 0.000 0.415 104 L N 5.484 126.762 121.223 0.092 0.000 2.322 104 L HA 0.540 4.880 4.340 0.000 0.000 0.281 104 L C -0.541 176.232 176.870 -0.162 0.000 1.014 104 L CA -0.342 54.478 54.840 -0.033 0.000 0.815 104 L CB 1.957 43.932 42.059 -0.140 0.000 1.247 104 L HN 0.271 nan 8.230 nan 0.000 0.421 105 V N 3.521 123.377 119.914 -0.098 0.000 2.357 105 V HA 0.291 4.411 4.120 0.000 0.000 0.284 105 V C -0.172 175.798 176.094 -0.206 0.000 1.018 105 V CA -0.740 61.502 62.300 -0.097 0.000 0.841 105 V CB 0.994 32.873 31.823 0.094 0.000 0.991 105 V HN 0.569 nan 8.190 nan 0.000 0.437 106 H N 3.690 122.802 119.070 0.070 0.000 2.820 106 H HA 0.189 4.745 4.556 0.000 0.000 0.248 106 H C 0.447 175.784 175.328 0.016 0.000 1.714 106 H CA -0.136 55.938 56.048 0.043 0.000 1.334 106 H CB 0.266 30.047 29.762 0.033 0.000 1.693 106 H HN 0.719 nan 8.280 nan 0.000 0.548 107 E N 3.757 123.992 120.200 0.059 0.000 2.328 107 E HA 0.100 4.450 4.350 0.000 0.000 0.265 107 E C -2.455 174.111 176.600 -0.055 0.000 1.057 107 E CA -1.780 54.625 56.400 0.008 0.000 0.916 107 E CB 0.612 30.313 29.700 0.002 0.000 0.993 107 E HN 0.204 nan 8.360 nan 0.000 0.446 108 P HA 0.101 nan 4.420 nan 0.000 0.276 108 P C -1.231 175.939 177.300 -0.215 0.000 1.235 108 P CA 0.142 63.169 63.100 -0.121 0.000 0.772 108 P CB 0.740 32.400 31.700 -0.067 0.000 0.871 109 K N 2.133 122.302 120.400 -0.385 0.000 2.533 109 K HA 0.618 4.938 4.320 0.000 0.000 0.272 109 K C -1.098 175.276 176.600 -0.375 0.000 0.985 109 K CA -0.855 55.152 56.287 -0.467 0.000 0.876 109 K CB 1.962 33.976 32.500 -0.811 0.000 1.452 109 K HN 0.271 nan 8.250 nan 0.000 0.439 110 L N 1.751 122.898 121.223 -0.126 0.000 2.362 110 L HA 0.480 4.820 4.340 0.000 0.000 0.275 110 L C -0.188 176.807 176.870 0.207 0.000 0.998 110 L CA -0.994 53.880 54.840 0.057 0.000 0.820 110 L CB 1.907 43.983 42.059 0.029 0.000 1.270 110 L HN 0.427 nan 8.230 nan 0.000 0.415 111 K N 0.569 121.139 120.400 0.282 0.000 2.132 111 K HA 0.100 4.420 4.320 0.000 0.000 0.240 111 K C 0.911 177.573 176.600 0.104 0.000 1.036 111 K CA -0.304 56.104 56.287 0.202 0.000 0.888 111 K CB 1.383 33.945 32.500 0.103 0.000 1.071 111 K HN 0.390 nan 8.250 nan 0.000 0.502 112 V N 1.464 121.418 119.914 0.067 0.000 2.392 112 V HA -0.215 3.905 4.120 0.000 0.000 0.249 112 V C 1.371 177.486 176.094 0.036 0.000 1.059 112 V CA 2.580 64.906 62.300 0.043 0.000 1.051 112 V CB -0.487 31.353 31.823 0.028 0.000 0.658 112 V HN 0.929 nan 8.190 nan 0.000 0.455 113 D N -0.543 119.877 120.400 0.034 0.000 2.323 113 D HA -0.030 4.610 4.640 0.000 0.000 0.239 113 D C 1.126 177.446 176.300 0.033 0.000 1.129 113 D CA 0.322 54.338 54.000 0.027 0.000 0.865 113 D CB -0.441 40.370 40.800 0.019 0.000 0.913 113 D HN 0.595 nan 8.370 nan 0.000 0.517 114 L N -1.662 119.588 121.223 0.045 0.000 4.950 114 L HA -0.177 4.163 4.340 0.000 0.000 0.413 114 L C -0.133 176.772 176.870 0.058 0.000 1.020 114 L CA 0.623 55.490 54.840 0.045 0.000 1.239 114 L CB -2.666 39.410 42.059 0.029 0.000 2.004 114 L HN 0.048 nan 8.230 nan 0.000 0.658 115 T N 1.784 116.385 114.554 0.078 0.000 2.870 115 T HA 0.220 4.570 4.350 0.000 0.000 0.300 115 T C 0.571 175.365 174.700 0.157 0.000 0.989 115 T CA -0.029 62.127 62.100 0.095 0.000 1.139 115 T CB 1.025 69.942 68.868 0.081 0.000 0.920 115 T HN 0.076 nan 8.240 nan 0.000 0.537 116 K N 2.898 123.369 120.400 0.119 0.000 2.249 116 K HA 0.454 4.774 4.320 0.000 0.000 0.280 116 K C -0.569 176.149 176.600 0.195 0.000 1.033 116 K CA -0.489 55.861 56.287 0.105 0.000 0.946 116 K CB 0.640 33.166 32.500 0.044 0.000 1.005 116 K HN 0.717 nan 8.250 nan 0.000 0.469 117 Y N -0.590 119.719 120.300 0.016 0.000 2.744 117 Y HA 0.556 5.106 4.550 0.000 0.000 0.330 117 Y C -1.759 174.159 175.900 0.029 0.000 1.263 117 Y CA -1.499 56.613 58.100 0.020 0.000 1.065 117 Y CB 1.017 39.487 38.460 0.017 0.000 1.306 117 Y HN 0.255 nan 8.280 nan 0.000 0.459 118 L N 2.009 123.312 121.223 0.132 0.000 2.333 118 L HA 0.501 4.841 4.340 0.000 0.000 0.280 118 L C -0.941 176.013 176.870 0.141 0.000 1.004 118 L CA -0.734 54.132 54.840 0.042 0.000 0.820 118 L CB 1.998 44.121 42.059 0.107 0.000 1.247 118 L HN 0.799 nan 8.230 nan 0.000 0.416 119 E N 3.625 123.846 120.200 0.036 0.000 2.063 119 E HA 0.188 4.538 4.350 0.000 0.000 0.265 119 E C -0.901 175.745 176.600 0.077 0.000 0.919 119 E CA -0.510 55.957 56.400 0.112 0.000 0.756 119 E CB 0.589 30.345 29.700 0.093 0.000 1.120 119 E HN 0.400 nan 8.360 nan 0.000 0.414 120 N N 4.727 123.481 118.700 0.090 0.000 2.415 120 N HA 0.083 4.823 4.740 0.000 0.000 0.246 120 N C -0.759 174.755 175.510 0.007 0.000 1.078 120 N CA -0.038 53.044 53.050 0.054 0.000 0.942 120 N CB 1.109 39.665 38.487 0.114 0.000 1.140 120 N HN 0.604 nan 8.380 nan 0.000 0.501 121 Q N 0.793 120.595 119.800 0.003 0.000 2.235 121 Q HA 0.664 5.004 4.340 0.000 0.000 0.256 121 Q C -0.607 175.352 176.000 -0.068 0.000 0.951 121 Q CA -0.809 54.971 55.803 -0.039 0.000 0.890 121 Q CB 1.859 30.631 28.738 0.056 0.000 1.279 121 Q HN 0.573 nan 8.270 nan 0.000 0.444 122 A N 2.355 125.010 122.820 -0.276 0.000 2.331 122 A HA 0.775 5.095 4.320 0.000 0.000 0.320 122 A C -1.369 175.893 177.584 -0.537 0.000 1.138 122 A CA -0.414 51.489 52.037 -0.223 0.000 0.790 122 A CB 0.526 19.432 19.000 -0.156 0.000 1.206 122 A HN 0.586 nan 8.150 nan 0.000 0.470 123 F N 0.815 120.735 119.950 -0.050 0.000 2.563 123 F HA 0.583 5.110 4.527 0.000 0.000 0.316 123 F C 0.379 176.028 175.800 -0.253 0.000 1.076 123 F CA -0.721 57.188 58.000 -0.150 0.000 0.921 123 F CB 2.128 41.135 39.000 0.011 0.000 1.209 123 F HN 0.778 nan 8.300 nan 0.000 0.462 124 C N 1.153 120.225 119.300 -0.381 0.000 2.455 124 C HA 0.902 5.362 4.460 0.000 0.000 0.320 124 C C -1.010 173.563 174.990 -0.695 0.000 1.226 124 C CA -1.084 57.727 59.018 -0.345 0.000 1.569 124 C CB -0.224 27.376 27.740 -0.234 0.000 2.200 124 C HN 0.651 nan 8.230 nan 0.000 0.491 125 F N 0.844 120.780 119.950 -0.023 0.000 2.640 125 F HA 0.422 4.949 4.527 0.000 0.000 0.324 125 F C 1.353 177.055 175.800 -0.165 0.000 1.077 125 F CA -0.656 57.316 58.000 -0.047 0.000 0.965 125 F CB 1.116 40.119 39.000 0.005 0.000 1.351 125 F HN 0.529 nan 8.300 nan 0.000 0.487 126 D N 0.499 120.890 120.400 -0.016 0.000 2.149 126 D HA -0.126 4.514 4.640 0.000 0.000 0.198 126 D C -0.392 175.422 176.300 -0.810 0.000 0.990 126 D CA 2.168 55.917 54.000 -0.418 0.000 0.839 126 D CB 0.029 40.629 40.800 -0.333 0.000 0.948 126 D HN 0.095 nan 8.370 nan 0.000 0.460 127 F N -1.046 118.879 119.950 -0.042 0.000 2.588 127 F HA 0.501 5.028 4.527 0.000 0.000 0.318 127 F C -0.459 175.089 175.800 -0.420 0.000 1.155 127 F CA -1.261 56.536 58.000 -0.338 0.000 0.967 127 F CB 1.824 40.529 39.000 -0.492 0.000 1.236 127 F HN -0.290 nan 8.300 nan 0.000 0.455 128 A N 3.409 126.065 122.820 -0.273 0.000 2.304 128 A HA 0.835 5.155 4.320 0.000 0.000 0.314 128 A C -1.553 175.833 177.584 -0.330 0.000 1.187 128 A CA -0.435 51.491 52.037 -0.185 0.000 0.810 128 A CB 0.252 19.276 19.000 0.041 0.000 1.183 128 A HN 0.520 nan 8.150 nan 0.000 0.487 129 F N 1.991 121.987 119.950 0.077 0.000 2.420 129 F HA 0.421 4.948 4.527 0.000 0.000 0.342 129 F C 0.657 176.486 175.800 0.048 0.000 1.113 129 F CA -0.676 57.360 58.000 0.060 0.000 1.059 129 F CB 1.556 40.593 39.000 0.061 0.000 1.128 129 F HN 0.733 nan 8.300 nan 0.000 0.475 130 D N 0.952 121.482 120.400 0.217 0.000 2.478 130 D HA 0.072 4.712 4.640 0.000 0.000 0.269 130 D C 1.041 177.415 176.300 0.122 0.000 1.232 130 D CA -0.501 53.583 54.000 0.140 0.000 1.059 130 D CB 0.310 41.172 40.800 0.103 0.000 1.104 130 D HN 0.586 nan 8.370 nan 0.000 0.566 131 E N -0.793 119.456 120.200 0.082 0.000 2.401 131 E HA -0.176 4.174 4.350 0.000 0.000 0.199 131 E C 1.098 177.728 176.600 0.051 0.000 1.023 131 E CA 1.406 57.839 56.400 0.054 0.000 0.859 131 E CB -0.879 28.843 29.700 0.036 0.000 0.780 131 E HN 0.604 nan 8.360 nan 0.000 0.523 132 T N -2.174 112.421 114.554 0.068 0.000 3.086 132 T HA 0.469 4.819 4.350 0.000 0.000 0.250 132 T C 0.861 175.606 174.700 0.074 0.000 1.074 132 T CA 0.071 62.208 62.100 0.062 0.000 0.988 132 T CB 0.185 69.089 68.868 0.060 0.000 0.988 132 T HN 0.289 nan 8.240 nan 0.000 0.530 133 A N 2.340 125.219 122.820 0.098 0.000 2.409 133 A HA 0.602 4.922 4.320 0.000 0.000 0.267 133 A C 0.811 178.420 177.584 0.042 0.000 1.127 133 A CA -0.490 51.609 52.037 0.104 0.000 0.795 133 A CB 0.114 19.224 19.000 0.184 0.000 1.061 133 A HN 0.660 nan 8.150 nan 0.000 0.502 134 S N 2.546 118.264 115.700 0.031 0.000 2.669 134 S HA 0.206 4.676 4.470 0.000 0.000 0.270 134 S C 0.827 175.405 174.600 -0.037 0.000 1.225 134 S CA -0.507 57.700 58.200 0.011 0.000 0.991 134 S CB 0.523 63.731 63.200 0.013 0.000 0.987 134 S HN 0.631 nan 8.310 nan 0.000 0.552 135 N N 1.020 119.693 118.700 -0.046 0.000 2.205 135 N HA -0.116 4.624 4.740 0.000 0.000 0.186 135 N C 1.567 177.034 175.510 -0.071 0.000 1.015 135 N CA 1.507 54.500 53.050 -0.096 0.000 0.862 135 N CB -0.535 37.855 38.487 -0.161 0.000 0.986 135 N HN 0.878 nan 8.380 nan 0.000 0.429 136 E N 0.286 120.461 120.200 -0.043 0.000 2.072 136 E HA -0.090 4.260 4.350 0.000 0.000 0.191 136 E C 1.645 178.261 176.600 0.028 0.000 0.985 136 E CA 0.707 57.115 56.400 0.013 0.000 0.801 136 E CB 0.171 29.869 29.700 -0.003 0.000 0.750 136 E HN 0.025 nan 8.360 nan 0.000 0.452 137 V N 0.411 120.329 119.914 0.006 0.000 2.295 137 V HA -0.244 3.876 4.120 0.000 0.000 0.246 137 V C 2.394 178.481 176.094 -0.012 0.000 1.049 137 V CA 1.443 63.778 62.300 0.058 0.000 1.024 137 V CB -0.314 31.589 31.823 0.133 0.000 0.648 137 V HN 0.208 nan 8.190 nan 0.000 0.447 138 V N -0.622 119.117 119.914 -0.291 0.000 2.287 138 V HA -0.317 3.803 4.120 0.000 0.000 0.248 138 V C 2.269 178.208 176.094 -0.258 0.000 1.053 138 V CA 2.615 64.483 62.300 -0.721 0.000 1.027 138 V CB -0.863 30.540 31.823 -0.700 0.000 0.646 138 V HN 0.685 nan 8.190 nan 0.000 0.447 139 Y N 1.371 121.536 120.300 -0.226 0.000 2.165 139 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 139 Y C 2.733 178.549 175.900 -0.141 0.000 1.155 139 Y CA 2.232 60.243 58.100 -0.147 0.000 1.164 139 Y CB -0.405 37.969 38.460 -0.143 0.000 0.978 139 Y HN 0.087 nan 8.280 nan 0.000 0.513 140 R N -0.861 119.399 120.500 -0.400 0.000 2.105 140 R HA -0.180 4.160 4.340 0.000 0.000 0.239 140 R C 1.022 176.839 176.300 -0.804 0.000 1.135 140 R CA 1.893 57.593 56.100 -0.666 0.000 0.967 140 R CB -0.451 29.454 30.300 -0.659 0.000 0.861 140 R HN 0.409 nan 8.270 nan 0.000 0.442 141 F N -0.871 118.926 119.950 -0.255 0.000 2.664 141 F HA 0.147 4.674 4.527 0.000 0.000 0.303 141 F C 1.605 177.293 175.800 -0.186 0.000 1.092 141 F CA 0.449 58.212 58.000 -0.395 0.000 1.305 141 F CB 0.801 39.337 39.000 -0.774 0.000 1.054 141 F HN 0.111 nan 8.300 nan 0.000 0.565 142 T N -3.858 110.702 114.554 0.010 0.000 3.447 142 T HA 0.369 4.719 4.350 0.000 0.000 0.218 142 T C 2.037 176.785 174.700 0.080 0.000 0.972 142 T CA 0.660 62.839 62.100 0.132 0.000 1.264 142 T CB -0.607 68.365 68.868 0.174 0.000 1.284 142 T HN -0.104 nan 8.240 nan 0.000 0.361 143 A N 1.169 124.007 122.820 0.031 0.000 1.975 143 A HA 0.254 4.574 4.320 0.000 0.000 0.215 143 A C 2.465 180.071 177.584 0.035 0.000 1.170 143 A CA 1.284 53.439 52.037 0.197 0.000 0.656 143 A CB -0.751 18.453 19.000 0.340 0.000 0.821 143 A HN 0.528 nan 8.150 nan 0.000 0.449 144 R N 0.223 120.422 120.500 -0.501 0.000 2.096 144 R HA -0.141 4.199 4.340 0.000 0.000 0.240 144 R C -1.127 175.086 176.300 -0.145 0.000 1.139 144 R CA 2.144 57.963 56.100 -0.469 0.000 0.952 144 R CB -1.136 28.702 30.300 -0.770 0.000 0.854 144 R HN 0.361 nan 8.270 nan 0.000 0.436 145 P HA -0.071 nan 4.420 nan 0.000 0.239 145 P C 0.415 177.698 177.300 -0.028 0.000 1.184 145 P CA 1.020 64.098 63.100 -0.037 0.000 0.760 145 P CB 0.114 31.824 31.700 0.016 0.000 0.884 146 L N -2.421 118.771 121.223 -0.052 0.000 2.556 146 L HA 0.029 4.369 4.340 0.000 0.000 0.226 146 L C 2.015 178.712 176.870 -0.288 0.000 1.089 146 L CA 0.210 54.923 54.840 -0.212 0.000 0.864 146 L CB -0.364 41.465 42.059 -0.384 0.000 1.067 146 L HN -0.177 nan 8.230 nan 0.000 0.477 147 V N 0.293 120.179 119.914 -0.046 0.000 2.287 147 V HA -0.368 3.752 4.120 0.000 0.000 0.248 147 V C 2.485 178.643 176.094 0.106 0.000 1.053 147 V CA 2.182 64.541 62.300 0.098 0.000 1.027 147 V CB -0.536 31.419 31.823 0.221 0.000 0.646 147 V HN 0.542 nan 8.190 nan 0.000 0.447 148 Q N -0.338 119.495 119.800 0.055 0.000 2.181 148 Q HA -0.238 4.102 4.340 0.000 0.000 0.205 148 Q C 2.181 178.220 176.000 0.064 0.000 0.980 148 Q CA 2.210 58.057 55.803 0.073 0.000 0.862 148 Q CB -0.233 28.542 28.738 0.062 0.000 0.905 148 Q HN 0.684 nan 8.270 nan 0.000 0.429 149 T N 1.674 116.211 114.554 -0.028 0.000 2.759 149 T HA -0.179 4.171 4.350 0.000 0.000 0.269 149 T C 1.742 176.376 174.700 -0.110 0.000 1.042 149 T CA 1.597 63.651 62.100 -0.078 0.000 1.140 149 T CB -0.364 68.412 68.868 -0.153 0.000 0.864 149 T HN 0.609 nan 8.240 nan 0.000 0.455 150 I N -2.169 118.322 120.570 -0.132 0.000 2.500 150 I HA 0.049 4.219 4.170 0.000 0.000 0.252 150 I C 1.905 177.872 176.117 -0.250 0.000 1.142 150 I CA 1.332 62.509 61.300 -0.205 0.000 1.451 150 I CB -0.630 37.247 38.000 -0.205 0.000 1.093 150 I HN 0.029 nan 8.210 nan 0.000 0.430 151 F N 2.136 121.963 119.950 -0.205 0.000 2.325 151 F HA 0.009 4.536 4.527 0.000 0.000 0.299 151 F C 2.193 177.956 175.800 -0.061 0.000 1.090 151 F CA 1.169 59.013 58.000 -0.261 0.000 1.392 151 F CB -0.248 38.232 39.000 -0.866 0.000 1.053 151 F HN 0.114 nan 8.300 nan 0.000 0.521 152 E N -0.336 119.911 120.200 0.078 0.000 2.494 152 E HA 0.160 4.510 4.350 0.000 0.000 0.193 152 E C 1.496 178.046 176.600 -0.082 0.000 1.074 152 E CA 0.453 56.907 56.400 0.091 0.000 0.867 152 E CB -0.205 29.544 29.700 0.083 0.000 0.924 152 E HN 0.395 nan 8.360 nan 0.000 0.502 153 G N 1.100 109.685 108.800 -0.359 0.000 2.137 153 G HA2 -0.244 3.716 3.960 0.000 0.000 0.237 153 G HA3 -0.244 3.716 3.960 0.000 0.000 0.237 153 G C 0.410 175.126 174.900 -0.307 0.000 1.002 153 G CA -0.128 44.623 45.100 -0.582 0.000 0.702 153 G HN 0.495 nan 8.290 nan 0.000 0.515 154 G N -0.917 107.748 108.800 -0.225 0.000 2.642 154 G HA2 0.688 4.648 3.960 0.000 0.000 0.291 154 G HA3 0.688 4.648 3.960 0.000 0.000 0.291 154 G C -0.391 174.407 174.900 -0.170 0.000 1.345 154 G CA -0.774 44.230 45.100 -0.159 0.000 1.043 154 G HN 0.378 nan 8.290 nan 0.000 0.528 155 K N -0.282 120.033 120.400 -0.141 0.000 2.463 155 K HA 0.619 4.939 4.320 0.000 0.000 0.255 155 K C -0.656 175.848 176.600 -0.160 0.000 0.942 155 K CA -0.380 55.821 56.287 -0.143 0.000 0.814 155 K CB 2.182 34.608 32.500 -0.123 0.000 1.122 155 K HN 0.597 nan 8.250 nan 0.000 0.425 156 A N 1.684 124.369 122.820 -0.224 0.000 2.356 156 A HA 0.806 5.126 4.320 0.000 0.000 0.323 156 A C -0.558 176.989 177.584 -0.062 0.000 1.119 156 A CA -0.663 51.192 52.037 -0.304 0.000 0.790 156 A CB 1.224 19.713 19.000 -0.851 0.000 1.273 156 A HN 0.663 nan 8.150 nan 0.000 0.452 157 T N -2.041 112.537 114.554 0.039 0.000 2.933 157 T HA 0.561 4.911 4.350 0.000 0.000 0.305 157 T C -1.002 173.746 174.700 0.080 0.000 1.092 157 T CA -0.642 61.484 62.100 0.045 0.000 1.008 157 T CB 0.943 69.733 68.868 -0.131 0.000 1.102 157 T HN 1.327 nan 8.240 nan 0.000 0.469 158 C N 3.852 123.125 119.300 -0.046 0.000 2.431 158 C HA 0.837 5.297 4.460 0.000 0.000 0.321 158 C C -1.541 173.329 174.990 -0.201 0.000 1.202 158 C CA -0.819 58.221 59.018 0.038 0.000 1.398 158 C CB -0.870 26.991 27.740 0.201 0.000 2.047 158 C HN 0.854 nan 8.230 nan 0.000 0.465 159 F N 4.194 124.273 119.950 0.216 0.000 2.495 159 F HA 0.671 5.198 4.527 0.000 0.000 0.327 159 F C 0.585 176.492 175.800 0.178 0.000 1.103 159 F CA -0.463 57.654 58.000 0.194 0.000 0.949 159 F CB 1.653 40.779 39.000 0.211 0.000 1.142 159 F HN 0.763 nan 8.300 nan 0.000 0.457 160 A N 3.512 126.528 122.820 0.327 0.000 2.249 160 A HA 0.592 4.912 4.320 0.000 0.000 0.314 160 A C -1.805 175.937 177.584 0.262 0.000 1.290 160 A CA -0.480 51.696 52.037 0.231 0.000 0.893 160 A CB 0.075 19.146 19.000 0.117 0.000 1.165 160 A HN 0.748 nan 8.150 nan 0.000 0.530 161 Y N 2.021 122.381 120.300 0.100 0.000 2.462 161 Y HA 0.669 5.219 4.550 0.000 0.000 0.346 161 Y C 0.286 176.181 175.900 -0.010 0.000 0.976 161 Y CA 0.435 58.556 58.100 0.035 0.000 1.044 161 Y CB 1.961 40.441 38.460 0.034 0.000 1.230 161 Y HN 1.304 nan 8.280 nan 0.000 0.455 162 G N 3.952 112.312 108.800 -0.733 0.000 2.359 162 G HA2 0.178 4.138 3.960 0.000 0.000 0.293 162 G HA3 0.178 4.138 3.960 0.000 0.000 0.293 162 G C -1.855 172.793 174.900 -0.420 0.000 1.300 162 G CA -0.705 44.101 45.100 -0.490 0.000 0.888 162 G HN 0.904 nan 8.290 nan 0.000 0.541 163 Q N -0.493 119.143 119.800 -0.273 0.000 2.443 163 Q HA 0.564 4.904 4.340 0.000 0.000 0.232 163 Q C -0.014 175.856 176.000 -0.217 0.000 1.026 163 Q CA 0.159 55.800 55.803 -0.270 0.000 0.924 163 Q CB 0.484 29.073 28.738 -0.248 0.000 1.256 163 Q HN 0.414 nan 8.270 nan 0.000 0.519 164 T N 1.382 115.796 114.554 -0.234 0.000 2.871 164 T HA 0.273 4.623 4.350 0.000 0.000 0.296 164 T C 0.938 175.561 174.700 -0.128 0.000 0.998 164 T CA 1.139 63.141 62.100 -0.165 0.000 1.162 164 T CB -0.118 68.648 68.868 -0.169 0.000 0.947 164 T HN 0.989 nan 8.240 nan 0.000 0.536 165 G N 2.567 111.313 108.800 -0.090 0.000 2.148 165 G HA2 -0.327 3.633 3.960 0.000 0.000 0.254 165 G HA3 -0.327 3.633 3.960 0.000 0.000 0.254 165 G C 1.076 175.934 174.900 -0.071 0.000 0.981 165 G CA 0.643 45.700 45.100 -0.071 0.000 0.670 165 G HN 0.975 nan 8.290 nan 0.000 0.528 166 S N -1.065 114.588 115.700 -0.077 0.000 2.496 166 S HA 0.433 4.903 4.470 0.000 0.000 0.224 166 S C 1.965 176.527 174.600 -0.062 0.000 0.996 166 S CA 1.311 59.471 58.200 -0.067 0.000 0.927 166 S CB 0.437 63.591 63.200 -0.076 0.000 0.774 166 S HN 2.299 nan 8.310 nan 0.000 0.524 167 G N 1.016 109.783 108.800 -0.055 0.000 2.151 167 G HA2 -0.162 3.798 3.960 0.000 0.000 0.140 167 G HA3 -0.162 3.798 3.960 0.000 0.000 0.140 167 G C 0.628 175.537 174.900 0.015 0.000 1.020 167 G CA 0.097 45.173 45.100 -0.039 0.000 0.688 167 G HN 0.414 nan 8.290 nan 0.000 0.500 168 K N -0.117 120.282 120.400 -0.000 0.000 2.002 168 K HA -0.056 4.264 4.320 0.000 0.000 0.209 168 K C 2.513 179.113 176.600 -0.002 0.000 1.048 168 K CA 1.927 58.220 56.287 0.009 0.000 0.930 168 K CB -0.306 32.200 32.500 0.011 0.000 0.714 168 K HN 0.269 nan 8.250 nan 0.000 0.438 169 T N 0.385 114.945 114.554 0.009 0.000 2.821 169 T HA -0.168 4.182 4.350 0.000 0.000 0.267 169 T C 1.695 176.373 174.700 -0.037 0.000 1.046 169 T CA 1.081 63.177 62.100 -0.007 0.000 1.139 169 T CB -0.339 68.540 68.868 0.019 0.000 0.871 169 T HN 0.349 nan 8.240 nan 0.000 0.454 170 H N 0.993 120.007 119.070 -0.093 0.000 2.387 170 H HA -0.080 4.476 4.556 0.000 0.000 0.299 170 H C 1.938 177.179 175.328 -0.145 0.000 1.099 170 H CA 1.815 57.801 56.048 -0.103 0.000 1.315 170 H CB -0.199 29.516 29.762 -0.078 0.000 1.380 170 H HN 0.257 nan 8.280 nan 0.000 0.513 171 T N 1.203 115.733 114.554 -0.039 0.000 2.770 171 T HA -0.059 4.291 4.350 0.000 0.000 0.263 171 T C 2.217 176.736 174.700 -0.302 0.000 1.039 171 T CA 1.291 63.310 62.100 -0.134 0.000 1.142 171 T CB 0.054 68.895 68.868 -0.044 0.000 0.868 171 T HN 0.218 nan 8.240 nan 0.000 0.435 172 M N 0.710 120.085 119.600 -0.374 0.000 2.216 172 M HA 0.233 4.713 4.480 0.000 0.000 0.264 172 M C 2.644 178.271 176.300 -1.122 0.000 1.080 172 M CA 1.234 56.074 55.300 -0.766 0.000 1.153 172 M CB -1.481 30.697 32.600 -0.705 0.000 1.356 172 M HN 0.349 nan 8.290 nan 0.000 0.432 173 G N -0.633 107.775 108.800 -0.654 0.000 2.796 173 G HA2 0.431 4.391 3.960 0.000 0.000 0.210 173 G HA3 0.431 4.391 3.960 0.000 0.000 0.210 173 G C 0.541 175.275 174.900 -0.276 0.000 1.146 173 G CA 0.530 45.387 45.100 -0.405 0.000 0.779 173 G HN 0.714 nan 8.290 nan 0.000 0.535 174 G N 0.098 108.707 108.800 -0.319 0.000 2.348 174 G HA2 0.164 4.124 3.960 0.000 0.000 0.606 174 G HA3 0.164 4.124 3.960 0.000 0.000 0.606 174 G C -1.663 173.049 174.900 -0.314 0.000 1.466 174 G CA -0.866 44.056 45.100 -0.297 0.000 0.950 174 G HN 0.050 nan 8.290 nan 0.000 0.657 175 D N 1.398 121.587 120.400 -0.351 0.000 2.383 175 D HA 0.507 5.147 4.640 0.000 0.000 0.275 175 D C 0.932 177.226 176.300 -0.011 0.000 1.344 175 D CA 0.783 54.635 54.000 -0.247 0.000 0.984 175 D CB 0.742 41.445 40.800 -0.161 0.000 1.104 175 D HN 0.747 nan 8.370 nan 0.000 0.524 182 N N 1.522 120.175 118.700 -0.077 0.000 2.482 182 N HA 0.323 5.063 4.740 0.000 0.000 0.242 182 N C 0.872 176.309 175.510 -0.122 0.000 1.100 182 N CA 0.536 53.532 53.050 -0.090 0.000 0.946 182 N CB 0.851 39.284 38.487 -0.091 0.000 1.227 182 N HN 0.339 nan 8.380 nan 0.000 0.508 183 A N 2.700 125.455 122.820 -0.108 0.000 1.892 183 A HA -0.247 4.073 4.320 0.000 0.000 0.218 183 A C 2.268 179.751 177.584 -0.169 0.000 1.188 183 A CA 2.170 54.126 52.037 -0.135 0.000 0.631 183 A CB -0.935 17.998 19.000 -0.111 0.000 0.822 183 A HN 0.797 nan 8.150 nan 0.000 0.447 184 S N 0.088 115.704 115.700 -0.140 0.000 2.402 184 S HA -0.216 4.254 4.470 0.000 0.000 0.233 184 S C 1.528 176.021 174.600 -0.179 0.000 1.030 184 S CA 1.723 59.837 58.200 -0.144 0.000 1.003 184 S CB -0.451 62.685 63.200 -0.106 0.000 0.813 184 S HN 0.647 nan 8.310 nan 0.000 0.477 185 K N 1.543 121.831 120.400 -0.186 0.000 2.458 185 K HA 0.244 4.564 4.320 0.000 0.000 0.194 185 K C 0.942 177.373 176.600 -0.282 0.000 1.024 185 K CA 0.244 56.404 56.287 -0.211 0.000 1.108 185 K CB 0.140 32.526 32.500 -0.189 0.000 0.846 185 K HN 0.492 nan 8.250 nan 0.000 0.518 186 G N 0.221 108.832 108.800 -0.314 0.000 2.509 186 G HA2 0.264 4.224 3.960 0.000 0.000 0.328 186 G HA3 0.264 4.224 3.960 0.000 0.000 0.328 186 G C 0.693 175.338 174.900 -0.426 0.000 1.194 186 G CA -0.753 44.113 45.100 -0.389 0.000 0.967 186 G HN -0.034 nan 8.290 nan 0.000 0.488 187 I N -0.244 120.059 120.570 -0.445 0.000 2.335 187 I HA -0.212 3.958 4.170 0.000 0.000 0.251 187 I C 2.077 177.975 176.117 -0.365 0.000 1.129 187 I CA 1.115 62.180 61.300 -0.391 0.000 1.402 187 I CB -0.162 37.708 38.000 -0.217 0.000 1.069 187 I HN 0.460 nan 8.210 nan 0.000 0.424 188 Y N 0.811 120.859 120.300 -0.421 0.000 2.128 188 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 188 Y C 2.677 178.287 175.900 -0.483 0.000 1.154 188 Y CA 0.902 58.662 58.100 -0.566 0.000 1.149 188 Y CB -1.393 36.445 38.460 -1.037 0.000 0.976 188 Y HN 0.129 nan 8.280 nan 0.000 0.505 189 A N 0.015 122.664 122.820 -0.285 0.000 1.841 189 A HA -0.199 4.121 4.320 0.000 0.000 0.214 189 A C 2.366 179.800 177.584 -0.251 0.000 1.195 189 A CA 1.951 53.845 52.037 -0.237 0.000 0.611 189 A CB -0.913 17.951 19.000 -0.227 0.000 0.835 189 A HN 0.411 nan 8.150 nan 0.000 0.443 190 M N -0.372 118.972 119.600 -0.426 0.000 2.106 190 M HA -0.225 4.255 4.480 0.000 0.000 0.259 190 M C 2.496 178.472 176.300 -0.540 0.000 1.068 190 M CA 1.635 56.551 55.300 -0.639 0.000 1.100 190 M CB -0.519 31.346 32.600 -1.226 0.000 1.351 190 M HN 0.509 nan 8.290 nan 0.000 0.404 191 A N -0.483 122.090 122.820 -0.411 0.000 1.933 191 A HA -0.128 4.192 4.320 0.000 0.000 0.218 191 A C 2.290 179.901 177.584 0.044 0.000 1.175 191 A CA 2.052 54.107 52.037 0.030 0.000 0.628 191 A CB -0.704 18.322 19.000 0.044 0.000 0.814 191 A HN 0.446 nan 8.150 nan 0.000 0.444 192 S N -0.712 114.974 115.700 -0.022 0.000 2.368 192 S HA -0.156 4.314 4.470 0.000 0.000 0.225 192 S C 2.092 176.720 174.600 0.046 0.000 1.030 192 S CA 1.562 59.756 58.200 -0.009 0.000 0.999 192 S CB -0.318 62.922 63.200 0.067 0.000 0.844 192 S HN 0.637 nan 8.310 nan 0.000 0.459 193 R N 1.870 122.417 120.500 0.078 0.000 2.103 193 R HA -0.115 4.225 4.340 0.000 0.000 0.242 193 R C 1.229 177.610 176.300 0.136 0.000 1.142 193 R CA 1.902 58.082 56.100 0.134 0.000 0.960 193 R CB -0.620 29.694 30.300 0.023 0.000 0.858 193 R HN 0.226 nan 8.270 nan 0.000 0.439 194 D N -0.851 119.612 120.400 0.105 0.000 2.317 194 D HA -0.045 4.595 4.640 0.000 0.000 0.211 194 D C 1.679 178.029 176.300 0.083 0.000 0.966 194 D CA 0.702 54.770 54.000 0.113 0.000 0.876 194 D CB 0.138 41.042 40.800 0.175 0.000 0.927 194 D HN 0.102 nan 8.370 nan 0.000 0.519 195 V N 0.353 120.308 119.914 0.068 0.000 2.453 195 V HA -0.167 3.953 4.120 0.000 0.000 0.247 195 V C 1.838 177.951 176.094 0.032 0.000 1.048 195 V CA 1.072 63.426 62.300 0.090 0.000 1.049 195 V CB -0.389 31.390 31.823 -0.073 0.000 0.672 195 V HN 0.067 nan 8.190 nan 0.000 0.457 196 F N -0.786 119.251 119.950 0.145 0.000 2.259 196 F HA -0.014 4.513 4.527 0.000 0.000 0.298 196 F C 1.922 177.763 175.800 0.067 0.000 1.088 196 F CA 0.791 58.855 58.000 0.105 0.000 1.358 196 F CB -0.630 38.406 39.000 0.060 0.000 1.040 196 F HN 0.099 nan 8.300 nan 0.000 0.505 197 L N -0.952 120.388 121.223 0.195 0.000 2.056 197 L HA -0.156 4.184 4.340 0.000 0.000 0.207 197 L C 2.231 179.116 176.870 0.026 0.000 1.078 197 L CA 1.341 56.240 54.840 0.098 0.000 0.749 197 L CB -1.253 40.846 42.059 0.067 0.000 0.901 197 L HN 0.050 nan 8.230 nan 0.000 0.433 198 L N -0.163 121.008 121.223 -0.087 0.000 2.056 198 L HA -0.174 4.166 4.340 0.000 0.000 0.207 198 L C 2.508 179.257 176.870 -0.201 0.000 1.078 198 L CA 1.567 56.236 54.840 -0.284 0.000 0.749 198 L CB -0.849 40.709 42.059 -0.835 0.000 0.901 198 L HN 0.394 nan 8.230 nan 0.000 0.433 199 K N -1.243 119.137 120.400 -0.034 0.000 2.280 199 K HA -0.134 4.186 4.320 0.000 0.000 0.202 199 K C 1.024 177.759 176.600 0.226 0.000 1.047 199 K CA 1.535 58.014 56.287 0.320 0.000 0.942 199 K CB -0.313 32.455 32.500 0.447 0.000 0.739 199 K HN 0.267 nan 8.250 nan 0.000 0.457 200 N N 1.277 120.067 118.700 0.151 0.000 2.322 200 N HA 0.011 4.751 4.740 0.000 0.000 0.194 200 N C -0.351 175.202 175.510 0.071 0.000 1.126 200 N CA 0.273 53.389 53.050 0.111 0.000 0.845 200 N CB 0.386 38.930 38.487 0.095 0.000 0.976 200 N HN 0.412 nan 8.380 nan 0.000 0.475 201 Q N 1.010 120.852 119.800 0.069 0.000 2.259 201 Q HA 0.166 4.506 4.340 0.000 0.000 0.249 201 Q C -1.340 174.648 176.000 -0.019 0.000 0.914 201 Q CA -1.802 54.005 55.803 0.007 0.000 0.904 201 Q CB 1.283 30.003 28.738 -0.030 0.000 1.213 201 Q HN 0.047 nan 8.270 nan 0.000 0.428 202 P HA -0.292 nan 4.420 nan 0.000 0.216 202 P C 0.729 177.962 177.300 -0.112 0.000 1.154 202 P CA 1.745 64.810 63.100 -0.059 0.000 0.865 202 P CB 0.048 31.713 31.700 -0.059 0.000 0.789 203 R N -1.142 119.208 120.500 -0.250 0.000 2.241 203 R HA -0.107 4.233 4.340 0.000 0.000 0.224 203 R C 1.622 177.656 176.300 -0.444 0.000 1.101 203 R CA 1.446 57.296 56.100 -0.416 0.000 0.995 203 R CB -1.147 28.751 30.300 -0.671 0.000 0.870 203 R HN 0.298 nan 8.270 nan 0.000 0.463 204 Y N -0.339 119.979 120.300 0.031 0.000 2.467 204 Y HA 0.319 4.869 4.550 0.000 0.000 0.259 204 Y C 2.100 178.045 175.900 0.075 0.000 1.084 204 Y CA -0.822 57.329 58.100 0.085 0.000 1.275 204 Y CB 0.394 38.934 38.460 0.134 0.000 1.208 204 Y HN -0.168 nan 8.280 nan 0.000 0.511 205 R N 1.065 121.660 120.500 0.159 0.000 2.133 205 R HA -0.218 4.122 4.340 0.000 0.000 0.245 205 R C 1.163 177.516 176.300 0.088 0.000 1.137 205 R CA 1.925 58.091 56.100 0.111 0.000 0.947 205 R CB -0.468 29.868 30.300 0.059 0.000 0.865 205 R HN 0.335 nan 8.270 nan 0.000 0.437 206 N N 0.742 119.482 118.700 0.066 0.000 2.666 206 N HA -0.100 4.640 4.740 0.000 0.000 0.194 206 N C 1.106 176.642 175.510 0.044 0.000 1.220 206 N CA 0.618 53.695 53.050 0.046 0.000 0.928 206 N CB 0.091 38.597 38.487 0.031 0.000 0.997 206 N HN 0.205 nan 8.380 nan 0.000 0.447 207 L N 0.425 121.685 121.223 0.062 0.000 2.270 207 L HA 0.055 4.395 4.340 0.000 0.000 0.210 207 L C 0.083 176.938 176.870 -0.025 0.000 1.104 207 L CA 0.556 55.396 54.840 -0.001 0.000 0.804 207 L CB -1.115 40.934 42.059 -0.016 0.000 0.937 207 L HN 0.237 nan 8.230 nan 0.000 0.450 208 N N 0.689 119.399 118.700 0.018 0.000 2.667 208 N HA -0.202 4.538 4.740 0.000 0.000 0.263 208 N C -0.518 174.989 175.510 -0.005 0.000 1.038 208 N CA -0.082 52.977 53.050 0.016 0.000 0.749 208 N CB -1.026 37.468 38.487 0.012 0.000 0.892 208 N HN 0.225 nan 8.380 nan 0.000 0.546 209 L N 0.125 121.345 121.223 -0.005 0.000 2.352 209 L HA 0.578 4.918 4.340 0.000 0.000 0.269 209 L C 0.440 177.311 176.870 0.002 0.000 1.034 209 L CA -0.655 54.167 54.840 -0.031 0.000 0.806 209 L CB 1.412 43.411 42.059 -0.100 0.000 1.244 209 L HN 0.117 nan 8.230 nan 0.000 0.447 210 E N 0.536 120.738 120.200 0.004 0.000 2.199 210 E HA 0.461 4.811 4.350 0.000 0.000 0.269 210 E C -1.373 175.146 176.600 -0.134 0.000 0.899 210 E CA -0.532 55.834 56.400 -0.056 0.000 0.772 210 E CB 2.181 31.876 29.700 -0.008 0.000 1.155 210 E HN 0.191 nan 8.360 nan 0.000 0.408 211 V N 4.927 124.706 119.914 -0.224 0.000 2.407 211 V HA 0.385 4.505 4.120 0.000 0.000 0.278 211 V C -0.793 175.067 176.094 -0.390 0.000 1.037 211 V CA -0.443 61.733 62.300 -0.206 0.000 0.900 211 V CB 0.256 32.005 31.823 -0.125 0.000 0.983 211 V HN 0.591 nan 8.190 nan 0.000 0.459 212 Y N 2.742 123.032 120.300 -0.016 0.000 2.524 212 Y HA 0.751 5.301 4.550 0.000 0.000 0.344 212 Y C -0.017 175.848 175.900 -0.057 0.000 1.012 212 Y CA -0.847 57.252 58.100 -0.002 0.000 1.068 212 Y CB 2.296 40.747 38.460 -0.015 0.000 1.249 212 Y HN 0.359 nan 8.280 nan 0.000 0.468 213 V N 1.448 121.436 119.914 0.123 0.000 2.876 213 V HA 0.751 4.871 4.120 0.000 0.000 0.312 213 V C -0.741 175.309 176.094 -0.074 0.000 1.085 213 V CA -0.551 61.677 62.300 -0.119 0.000 0.945 213 V CB 2.525 34.289 31.823 -0.098 0.000 1.017 213 V HN 0.902 nan 8.190 nan 0.000 0.428 214 T N 1.175 115.551 114.554 -0.296 0.000 2.900 214 T HA 0.755 5.105 4.350 0.000 0.000 0.303 214 T C -1.523 173.102 174.700 -0.124 0.000 1.142 214 T CA -0.580 61.490 62.100 -0.049 0.000 1.007 214 T CB 2.061 70.986 68.868 0.095 0.000 1.156 214 T HN 0.421 nan 8.240 nan 0.000 0.490 215 F N 3.537 123.463 119.950 -0.040 0.000 2.653 215 F HA 0.696 5.223 4.527 0.000 0.000 0.327 215 F C -1.890 173.968 175.800 0.097 0.000 1.195 215 F CA -2.425 55.542 58.000 -0.056 0.000 0.993 215 F CB 1.334 40.356 39.000 0.036 0.000 1.259 215 F HN 0.823 nan 8.300 nan 0.000 0.478 216 F N 2.495 122.583 119.950 0.229 0.000 2.643 216 F HA 0.843 5.370 4.527 0.000 0.000 0.314 216 F C -1.409 174.441 175.800 0.083 0.000 1.096 216 F CA -1.148 56.901 58.000 0.082 0.000 0.953 216 F CB 1.696 40.753 39.000 0.095 0.000 1.345 216 F HN 0.415 nan 8.300 nan 0.000 0.468 217 E N 1.484 121.884 120.200 0.334 0.000 2.288 217 E HA 0.711 5.061 4.350 0.000 0.000 0.268 217 E C -1.694 175.180 176.600 0.456 0.000 0.885 217 E CA -0.961 55.605 56.400 0.277 0.000 0.767 217 E CB 2.954 32.723 29.700 0.115 0.000 1.220 217 E HN 0.716 nan 8.360 nan 0.000 0.427 218 I N 2.589 123.414 120.570 0.425 0.000 2.362 218 I HA 0.338 4.508 4.170 0.000 0.000 0.289 218 I C -1.445 174.893 176.117 0.369 0.000 0.994 218 I CA -1.090 60.454 61.300 0.406 0.000 1.158 218 I CB 1.086 39.341 38.000 0.424 0.000 1.315 218 I HN 0.574 nan 8.210 nan 0.000 0.451 219 Y N 6.138 126.585 120.300 0.246 0.000 2.354 219 Y HA 0.309 4.859 4.550 0.000 0.000 0.330 219 Y C 0.025 176.027 175.900 0.169 0.000 1.011 219 Y CA -1.407 56.793 58.100 0.166 0.000 1.099 219 Y CB 1.110 39.682 38.460 0.188 0.000 1.179 219 Y HN 0.650 nan 8.280 nan 0.000 0.442 220 N N 4.146 122.713 118.700 -0.222 0.000 2.686 220 N HA -0.183 4.557 4.740 0.000 0.000 0.261 220 N C 0.893 176.377 175.510 -0.043 0.000 1.001 220 N CA 1.792 54.717 53.050 -0.209 0.000 0.764 220 N CB -0.888 37.375 38.487 -0.373 0.000 0.898 220 N HN 1.285 nan 8.380 nan 0.000 0.544 221 G N -1.629 107.180 108.800 0.015 0.000 2.166 221 G HA2 -0.373 3.587 3.960 0.000 0.000 0.260 221 G HA3 -0.373 3.587 3.960 0.000 0.000 0.260 221 G C -0.041 174.867 174.900 0.014 0.000 0.986 221 G CA 0.887 46.005 45.100 0.030 0.000 0.683 221 G HN 0.407 nan 8.290 nan 0.000 0.527 222 K N -0.032 120.391 120.400 0.037 0.000 2.259 222 K HA 0.671 4.991 4.320 0.000 0.000 0.252 222 K C -0.137 176.349 176.600 -0.190 0.000 0.936 222 K CA -0.785 55.434 56.287 -0.113 0.000 0.810 222 K CB 2.608 35.050 32.500 -0.096 0.000 1.143 222 K HN 0.076 nan 8.250 nan 0.000 0.427 223 V N 3.623 123.300 119.914 -0.395 0.000 2.427 223 V HA 0.460 4.580 4.120 0.000 0.000 0.286 223 V C -0.746 175.015 176.094 -0.555 0.000 1.034 223 V CA -0.668 61.470 62.300 -0.271 0.000 0.893 223 V CB 0.433 32.124 31.823 -0.220 0.000 0.982 223 V HN 0.493 nan 8.190 nan 0.000 0.452 224 F N 1.984 122.004 119.950 0.118 0.000 2.518 224 F HA 0.380 4.907 4.527 0.000 0.000 0.323 224 F C 0.236 176.099 175.800 0.104 0.000 1.129 224 F CA -0.868 57.181 58.000 0.082 0.000 0.920 224 F CB 1.508 40.543 39.000 0.058 0.000 1.160 224 F HN 0.397 nan 8.300 nan 0.000 0.440 225 D N 4.099 124.631 120.400 0.220 0.000 2.338 225 D HA 0.139 4.779 4.640 0.000 0.000 0.255 225 D C 0.894 177.280 176.300 0.142 0.000 1.237 225 D CA 0.306 54.419 54.000 0.188 0.000 0.883 225 D CB 0.965 41.849 40.800 0.141 0.000 1.087 225 D HN 0.595 nan 8.370 nan 0.000 0.485 226 L N 3.558 124.830 121.223 0.082 0.000 2.478 226 L HA -0.000 4.340 4.340 0.000 0.000 0.223 226 L C 1.798 178.662 176.870 -0.010 0.000 1.140 226 L CA 0.375 55.179 54.840 -0.059 0.000 0.842 226 L CB 0.074 41.913 42.059 -0.366 0.000 0.953 226 L HN 0.402 nan 8.230 nan 0.000 0.452 227 L N -0.831 120.433 121.223 0.068 0.000 2.640 227 L HA 0.147 4.487 4.340 0.000 0.000 0.230 227 L C 0.524 177.453 176.870 0.098 0.000 1.123 227 L CA 0.126 54.977 54.840 0.018 0.000 0.900 227 L CB 0.028 42.059 42.059 -0.047 0.000 1.146 227 L HN 0.171 nan 8.230 nan 0.000 0.484 228 N N 1.039 119.813 118.700 0.124 0.000 2.622 228 N HA 0.126 4.866 4.740 0.000 0.000 0.304 228 N C -0.735 174.830 175.510 0.093 0.000 1.844 228 N CA -0.263 52.868 53.050 0.135 0.000 0.886 228 N CB 0.177 38.755 38.487 0.150 0.000 1.366 228 N HN -0.084 nan 8.380 nan 0.000 0.491 229 K N 1.430 121.868 120.400 0.063 0.000 3.689 229 K HA -0.227 4.093 4.320 0.000 0.000 0.276 229 K C -0.328 176.303 176.600 0.053 0.000 0.932 229 K CA 0.316 56.627 56.287 0.040 0.000 0.758 229 K CB -0.559 31.964 32.500 0.037 0.000 1.500 229 K HN 0.318 nan 8.250 nan 0.000 0.448 230 K N -3.159 117.277 120.400 0.061 0.000 3.104 230 K HA -0.255 4.065 4.320 0.000 0.000 0.285 230 K C 0.148 176.902 176.600 0.258 0.000 1.136 230 K CA 1.401 57.755 56.287 0.112 0.000 0.842 230 K CB -1.694 30.789 32.500 -0.029 0.000 1.217 230 K HN 0.716 nan 8.250 nan 0.000 0.467 231 A N 1.953 124.883 122.820 0.182 0.000 2.561 231 A HA 0.027 4.347 4.320 0.000 0.000 0.251 231 A C 0.591 178.283 177.584 0.181 0.000 1.062 231 A CA 0.456 52.592 52.037 0.164 0.000 0.761 231 A CB -0.001 19.057 19.000 0.097 0.000 0.986 231 A HN 0.285 nan 8.150 nan 0.000 0.510 232 K N 3.168 123.667 120.400 0.166 0.000 2.379 232 K HA 0.414 4.734 4.320 0.000 0.000 0.284 232 K C -0.671 175.841 176.600 -0.145 0.000 1.044 232 K CA -0.018 56.198 56.287 -0.117 0.000 0.974 232 K CB 0.128 32.591 32.500 -0.061 0.000 0.962 232 K HN 0.649 nan 8.250 nan 0.000 0.474 233 L N 3.592 124.672 121.223 -0.238 0.000 2.313 233 L HA 0.564 4.904 4.340 0.000 0.000 0.268 233 L C 0.354 177.120 176.870 -0.174 0.000 1.010 233 L CA -1.416 53.326 54.840 -0.164 0.000 0.814 233 L CB 1.539 43.505 42.059 -0.155 0.000 1.304 233 L HN 0.538 nan 8.230 nan 0.000 0.441 234 R N 0.781 121.205 120.500 -0.126 0.000 2.474 234 R HA 0.579 4.919 4.340 0.000 0.000 0.295 234 R C -1.115 175.120 176.300 -0.110 0.000 0.980 234 R CA -0.697 55.339 56.100 -0.108 0.000 0.934 234 R CB 2.059 32.313 30.300 -0.077 0.000 1.101 234 R HN 0.304 nan 8.270 nan 0.000 0.469 235 V N 5.031 124.886 119.914 -0.098 0.000 2.378 235 V HA 0.369 4.489 4.120 0.000 0.000 0.288 235 V C -0.458 175.596 176.094 -0.066 0.000 1.016 235 V CA -0.741 61.505 62.300 -0.090 0.000 0.840 235 V CB 1.535 33.306 31.823 -0.087 0.000 0.994 235 V HN 0.446 nan 8.190 nan 0.000 0.431 236 L N 3.899 125.085 121.223 -0.062 0.000 2.319 236 L HA 0.706 5.046 4.340 0.000 0.000 0.267 236 L C -0.145 176.698 176.870 -0.045 0.000 1.011 236 L CA -0.310 54.501 54.840 -0.049 0.000 0.818 236 L CB 1.934 43.965 42.059 -0.047 0.000 1.316 236 L HN 0.828 nan 8.230 nan 0.000 0.432 237 E N 0.796 120.973 120.200 -0.039 0.000 2.361 237 E HA 0.303 4.653 4.350 0.000 0.000 0.270 237 E C -1.228 175.352 176.600 -0.033 0.000 0.911 237 E CA -0.660 55.718 56.400 -0.037 0.000 0.818 237 E CB 1.131 30.808 29.700 -0.038 0.000 1.332 237 E HN 0.692 nan 8.360 nan 0.000 0.402 238 D N 2.347 122.728 120.400 -0.031 0.000 2.046 238 D HA -0.060 4.580 4.640 0.000 0.000 0.249 238 D C 0.646 176.931 176.300 -0.026 0.000 1.228 238 D CA -0.024 53.960 54.000 -0.027 0.000 0.956 238 D CB 0.004 40.789 40.800 -0.025 0.000 1.278 238 D HN 0.231 nan 8.370 nan 0.000 0.528 239 S N -2.371 113.316 115.700 -0.022 0.000 2.483 239 S HA 0.074 4.544 4.470 0.000 0.000 0.221 239 S C 1.685 176.273 174.600 -0.019 0.000 1.030 239 S CA -0.185 58.003 58.200 -0.020 0.000 0.925 239 S CB -0.189 63.001 63.200 -0.016 0.000 0.795 239 S HN 0.294 nan 8.310 nan 0.000 0.511 240 R N 1.059 121.548 120.500 -0.019 0.000 2.280 240 R HA -0.012 4.328 4.340 0.000 0.000 0.207 240 R C 0.431 176.719 176.300 -0.020 0.000 1.043 240 R CA 0.815 56.905 56.100 -0.016 0.000 1.006 240 R CB -0.048 30.242 30.300 -0.016 0.000 0.885 240 R HN 0.461 nan 8.270 nan 0.000 0.467 241 Q N -1.278 118.506 119.800 -0.026 0.000 2.324 241 Q HA -0.219 4.121 4.340 0.000 0.000 0.200 241 Q C -0.749 175.232 176.000 -0.031 0.000 0.645 241 Q CA 1.188 56.971 55.803 -0.034 0.000 1.377 241 Q CB -1.498 27.216 28.738 -0.040 0.000 1.486 241 Q HN 0.534 nan 8.270 nan 0.000 0.796 242 Q N 1.312 121.096 119.800 -0.026 0.000 2.373 242 Q HA 0.545 4.886 4.340 0.000 0.000 0.255 242 Q C 0.232 176.213 176.000 -0.031 0.000 0.980 242 Q CA -0.166 55.622 55.803 -0.026 0.000 0.882 242 Q CB 1.385 30.108 28.738 -0.025 0.000 1.249 242 Q HN 0.041 nan 8.270 nan 0.000 0.438 243 V N 2.019 121.915 119.914 -0.031 0.000 2.743 243 V HA 0.215 4.335 4.120 0.000 0.000 0.301 243 V C 0.022 176.086 176.094 -0.050 0.000 1.057 243 V CA -0.425 61.852 62.300 -0.038 0.000 1.006 243 V CB 1.480 33.285 31.823 -0.029 0.000 1.024 243 V HN 0.841 nan 8.190 nan 0.000 0.473 244 Q N 2.499 122.262 119.800 -0.062 0.000 2.315 244 Q HA 0.611 4.951 4.340 0.000 0.000 0.273 244 Q C -1.825 174.117 176.000 -0.097 0.000 1.053 244 Q CA -0.808 54.950 55.803 -0.075 0.000 0.817 244 Q CB 2.203 30.901 28.738 -0.066 0.000 1.326 244 Q HN 0.353 nan 8.270 nan 0.000 0.423 245 V N 2.073 121.912 119.914 -0.126 0.000 2.294 245 V HA 0.184 4.304 4.120 0.000 0.000 0.272 245 V C 0.195 176.210 176.094 -0.132 0.000 1.027 245 V CA -0.753 61.450 62.300 -0.162 0.000 0.823 245 V CB 1.068 32.732 31.823 -0.264 0.000 1.030 245 V HN 0.615 nan 8.190 nan 0.000 0.457 246 V N 4.710 124.560 119.914 -0.107 0.000 2.529 246 V HA 0.457 4.577 4.120 0.000 0.000 0.292 246 V C 1.536 177.581 176.094 -0.081 0.000 1.028 246 V CA 1.251 63.501 62.300 -0.085 0.000 1.074 246 V CB 0.152 31.933 31.823 -0.070 0.000 0.958 246 V HN 1.192 nan 8.190 nan 0.000 0.481 247 G N 3.763 112.522 108.800 -0.067 0.000 2.195 247 G HA2 -0.224 3.736 3.960 0.000 0.000 0.246 247 G HA3 -0.224 3.736 3.960 0.000 0.000 0.246 247 G C -0.031 174.847 174.900 -0.037 0.000 0.984 247 G CA 0.094 45.164 45.100 -0.049 0.000 0.633 247 G HN 0.796 nan 8.290 nan 0.000 0.525 248 L N 1.204 122.392 121.223 -0.059 0.000 2.559 248 L HA 0.537 4.877 4.340 0.000 0.000 0.274 248 L C 0.570 177.448 176.870 0.014 0.000 1.205 248 L CA 0.228 55.051 54.840 -0.029 0.000 0.907 248 L CB 0.739 42.745 42.059 -0.088 0.000 1.153 248 L HN 0.333 nan 8.230 nan 0.000 0.490 249 Q N 3.842 123.697 119.800 0.093 0.000 2.294 249 Q HA 0.278 4.618 4.340 0.000 0.000 0.257 249 Q C -0.919 175.188 176.000 0.179 0.000 0.955 249 Q CA 0.180 56.050 55.803 0.112 0.000 0.936 249 Q CB 0.727 29.616 28.738 0.252 0.000 1.188 249 Q HN 0.593 nan 8.270 nan 0.000 0.420 250 E N 2.975 123.197 120.200 0.036 0.000 2.174 250 E HA 0.199 4.549 4.350 0.000 0.000 0.282 250 E C -1.109 175.564 176.600 0.122 0.000 0.992 250 E CA -0.474 55.983 56.400 0.095 0.000 0.803 250 E CB 0.921 30.571 29.700 -0.084 0.000 1.090 250 E HN 0.505 nan 8.360 nan 0.000 0.396 251 Y N 1.627 122.031 120.300 0.175 0.000 2.352 251 Y HA 0.223 4.773 4.550 0.000 0.000 0.339 251 Y C -0.003 176.024 175.900 0.213 0.000 0.992 251 Y CA -0.965 57.246 58.100 0.184 0.000 1.100 251 Y CB 1.064 39.594 38.460 0.115 0.000 1.192 251 Y HN 0.439 nan 8.280 nan 0.000 0.458 252 L N 5.813 127.191 121.223 0.258 0.000 2.410 252 L HA 0.528 4.868 4.340 0.000 0.000 0.273 252 L C -0.511 176.370 176.870 0.018 0.000 1.144 252 L CA -0.202 54.599 54.840 -0.065 0.000 0.863 252 L CB 0.116 42.128 42.059 -0.078 0.000 1.140 252 L HN 0.429 nan 8.230 nan 0.000 0.463 253 V N 1.773 121.682 119.914 -0.009 0.000 2.735 253 V HA 0.731 4.851 4.120 0.000 0.000 0.310 253 V C 0.303 176.481 176.094 0.141 0.000 1.061 253 V CA 0.265 62.637 62.300 0.120 0.000 0.913 253 V CB 1.315 33.297 31.823 0.265 0.000 1.005 253 V HN 0.861 nan 8.190 nan 0.000 0.428 254 T N -1.135 113.395 114.554 -0.039 0.000 3.058 254 T HA 0.352 4.702 4.350 0.000 0.000 0.278 254 T C 0.134 174.419 174.700 -0.691 0.000 0.974 254 T CA 0.441 62.422 62.100 -0.200 0.000 0.893 254 T CB -0.098 68.698 68.868 -0.120 0.000 1.138 254 T HN 1.328 nan 8.240 nan 0.000 0.529 255 C N 0.338 119.180 119.300 -0.763 0.000 3.170 255 C HA 0.823 5.283 4.460 0.000 0.000 0.319 255 C C 1.829 176.536 174.990 -0.471 0.000 1.260 255 C CA 0.007 58.560 59.018 -0.775 0.000 1.374 255 C CB 0.848 28.384 27.740 -0.341 0.000 1.739 255 C HN 0.488 nan 8.230 nan 0.000 0.479 256 A N 1.650 124.298 122.820 -0.285 0.000 1.972 256 A HA -0.082 4.238 4.320 0.000 0.000 0.219 256 A C 1.673 179.259 177.584 0.003 0.000 1.169 256 A CA 2.289 54.357 52.037 0.052 0.000 0.635 256 A CB -0.459 18.581 19.000 0.066 0.000 0.810 256 A HN 0.959 nan 8.150 nan 0.000 0.446 257 D N 0.058 120.423 120.400 -0.058 0.000 2.178 257 D HA -0.122 4.518 4.640 0.000 0.000 0.202 257 D C 1.091 177.377 176.300 -0.024 0.000 0.974 257 D CA 1.291 55.265 54.000 -0.044 0.000 0.841 257 D CB -0.231 40.536 40.800 -0.056 0.000 0.953 257 D HN 0.388 nan 8.370 nan 0.000 0.478 258 D N 0.423 120.809 120.400 -0.024 0.000 2.078 258 D HA -0.114 4.526 4.640 0.000 0.000 0.193 258 D C 2.388 178.722 176.300 0.057 0.000 0.990 258 D CA 0.514 54.523 54.000 0.016 0.000 0.827 258 D CB -0.501 40.312 40.800 0.021 0.000 0.975 258 D HN 0.021 nan 8.370 nan 0.000 0.451 259 V N 1.344 121.325 119.914 0.112 0.000 2.324 259 V HA -0.243 3.877 4.120 0.000 0.000 0.250 259 V C 2.474 178.582 176.094 0.024 0.000 1.060 259 V CA 1.241 63.621 62.300 0.135 0.000 1.042 259 V CB -0.439 31.503 31.823 0.199 0.000 0.650 259 V HN 0.239 nan 8.190 nan 0.000 0.450 260 I N -0.766 119.798 120.570 -0.011 0.000 2.493 260 I HA -0.216 3.954 4.170 0.000 0.000 0.254 260 I C 2.474 178.570 176.117 -0.036 0.000 1.160 260 I CA 1.399 62.667 61.300 -0.054 0.000 1.445 260 I CB -0.361 37.608 38.000 -0.052 0.000 1.086 260 I HN 0.302 nan 8.210 nan 0.000 0.433 261 K N 0.017 120.409 120.400 -0.013 0.000 2.167 261 K HA -0.057 4.263 4.320 0.000 0.000 0.203 261 K C 2.061 178.656 176.600 -0.007 0.000 1.052 261 K CA 1.042 57.323 56.287 -0.010 0.000 0.956 261 K CB 0.051 32.548 32.500 -0.005 0.000 0.735 261 K HN 0.163 nan 8.250 nan 0.000 0.451 262 M N 0.385 119.987 119.600 0.004 0.000 2.288 262 M HA -0.014 4.466 4.480 0.000 0.000 0.266 262 M C 2.019 178.375 176.300 0.094 0.000 1.072 262 M CA 1.275 56.585 55.300 0.016 0.000 1.132 262 M CB -0.513 32.108 32.600 0.034 0.000 1.386 262 M HN 0.108 nan 8.290 nan 0.000 0.432 263 I N 0.416 120.986 120.570 0.001 0.000 2.286 263 I HA -0.280 3.890 4.170 0.000 0.000 0.245 263 I C 2.069 178.244 176.117 0.096 0.000 1.104 263 I CA 0.826 62.089 61.300 -0.062 0.000 1.397 263 I CB -0.534 37.296 38.000 -0.283 0.000 1.072 263 I HN 0.293 nan 8.210 nan 0.000 0.417 264 N N 0.915 119.633 118.700 0.030 0.000 2.084 264 N HA -0.217 4.523 4.740 0.000 0.000 0.190 264 N C 1.879 177.417 175.510 0.045 0.000 1.030 264 N CA 1.470 54.538 53.050 0.029 0.000 0.849 264 N CB -0.392 38.094 38.487 -0.002 0.000 1.012 264 N HN 0.360 nan 8.380 nan 0.000 0.423 265 M N 0.693 120.317 119.600 0.040 0.000 2.065 265 M HA -0.118 4.362 4.480 0.000 0.000 0.259 265 M C 1.975 178.293 176.300 0.031 0.000 1.069 265 M CA 2.112 57.424 55.300 0.020 0.000 1.110 265 M CB -0.521 32.073 32.600 -0.009 0.000 1.328 265 M HN 0.131 nan 8.290 nan 0.000 0.405 266 G N -0.860 108.014 108.800 0.123 0.000 2.418 266 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 266 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 266 G C 1.398 176.218 174.900 -0.134 0.000 1.158 266 G CA 1.078 46.183 45.100 0.008 0.000 0.771 266 G HN 0.555 nan 8.290 nan 0.000 0.545 267 S N 0.951 116.711 115.700 0.100 0.000 2.423 267 S HA 0.082 4.552 4.470 0.000 0.000 0.231 267 S C 2.650 177.237 174.600 -0.020 0.000 1.014 267 S CA 0.918 59.148 58.200 0.051 0.000 0.965 267 S CB -0.174 63.113 63.200 0.145 0.000 0.785 267 S HN 0.573 nan 8.310 nan 0.000 0.495 268 A N 0.591 123.401 122.820 -0.016 0.000 2.015 268 A HA -0.082 4.238 4.320 0.000 0.000 0.219 268 A C 1.921 179.470 177.584 -0.059 0.000 1.163 268 A CA 1.279 53.297 52.037 -0.032 0.000 0.646 268 A CB -0.689 18.299 19.000 -0.020 0.000 0.806 268 A HN 0.753 nan 8.150 nan 0.000 0.448 269 C N -1.026 118.223 119.300 -0.085 0.000 2.557 269 C HA 0.636 5.096 4.460 0.000 0.000 0.281 269 C C 0.457 175.356 174.990 -0.152 0.000 1.490 269 C CA -0.912 58.043 59.018 -0.104 0.000 1.771 269 C CB -1.598 26.092 27.740 -0.083 0.000 2.887 269 C HN 0.441 nan 8.230 nan 0.000 0.527 270 R N 1.328 121.730 120.500 -0.163 0.000 2.486 270 R HA 0.538 4.878 4.340 0.000 0.000 0.286 270 R C -0.006 176.177 176.300 -0.194 0.000 0.999 270 R CA 0.021 56.002 56.100 -0.197 0.000 0.993 270 R CB 1.135 31.318 30.300 -0.194 0.000 1.084 270 R HN 0.510 nan 8.270 nan 0.000 0.487 281 S N -0.833 114.845 115.700 -0.036 0.000 2.714 281 S HA 0.214 4.684 4.470 0.000 0.000 0.284 281 S C 0.337 174.916 174.600 -0.036 0.000 1.019 281 S CA 0.054 58.231 58.200 -0.039 0.000 0.856 281 S CB 0.515 63.689 63.200 -0.045 0.000 1.075 281 S HN 0.752 nan 8.310 nan 0.000 0.455 282 S N 2.769 118.452 115.700 -0.028 0.000 2.227 282 S HA 0.145 4.615 4.470 0.000 0.000 0.173 282 S C 1.198 175.789 174.600 -0.014 0.000 1.372 282 S CA 1.604 59.798 58.200 -0.009 0.000 2.325 282 S CB -0.565 62.628 63.200 -0.012 0.000 0.475 282 S HN 1.206 nan 8.310 nan 0.000 0.351 283 R N -0.733 119.775 120.500 0.014 0.000 3.872 283 R HA -0.158 4.182 4.340 0.000 0.000 0.377 283 R C 0.495 176.892 176.300 0.162 0.000 0.628 283 R CA 1.500 57.657 56.100 0.095 0.000 1.612 283 R CB -3.123 27.214 30.300 0.062 0.000 2.008 283 R HN 0.786 nan 8.270 nan 0.000 0.414 284 S N 0.581 116.311 115.700 0.050 0.000 2.726 284 S HA 0.621 5.091 4.470 0.000 0.000 0.308 284 S C -0.430 174.209 174.600 0.065 0.000 1.115 284 S CA -0.981 57.259 58.200 0.067 0.000 0.965 284 S CB 1.747 64.981 63.200 0.055 0.000 1.145 284 S HN 0.329 nan 8.310 nan 0.000 0.532 285 H N 0.119 119.298 119.070 0.182 0.000 2.652 285 H HA 0.592 5.148 4.556 0.000 0.000 0.298 285 H C 0.026 175.442 175.328 0.146 0.000 1.076 285 H CA -0.485 55.670 56.048 0.179 0.000 1.360 285 H CB 0.983 30.879 29.762 0.223 0.000 1.421 285 H HN 0.830 nan 8.280 nan 0.000 0.464 286 A N 3.115 126.094 122.820 0.265 0.000 2.301 286 A HA 0.459 4.779 4.320 0.000 0.000 0.312 286 A C -0.599 177.073 177.584 0.146 0.000 1.182 286 A CA -0.493 51.658 52.037 0.191 0.000 0.826 286 A CB 0.670 19.829 19.000 0.265 0.000 1.134 286 A HN 0.820 nan 8.150 nan 0.000 0.501 287 C N 3.725 122.981 119.300 -0.074 0.000 2.522 287 C HA 0.646 5.106 4.460 0.000 0.000 0.344 287 C C -1.199 173.584 174.990 -0.345 0.000 1.104 287 C CA -0.801 58.028 59.018 -0.316 0.000 1.317 287 C CB -0.633 26.655 27.740 -0.753 0.000 1.896 287 C HN 0.809 nan 8.230 nan 0.000 0.443 288 F N 5.720 125.374 119.950 -0.493 0.000 2.415 288 F HA 0.594 5.121 4.527 0.000 0.000 0.348 288 F C 0.071 175.576 175.800 -0.491 0.000 1.119 288 F CA 0.206 57.719 58.000 -0.811 0.000 1.069 288 F CB 0.954 38.816 39.000 -1.896 0.000 1.124 288 F HN 0.637 nan 8.300 nan 0.000 0.472 289 Q N 6.248 125.502 119.800 -0.910 0.000 2.306 289 Q HA 0.598 4.939 4.340 0.000 0.000 0.265 289 Q C -1.206 174.415 176.000 -0.631 0.000 1.022 289 Q CA -0.972 54.507 55.803 -0.540 0.000 0.853 289 Q CB 3.089 31.705 28.738 -0.203 0.000 1.327 289 Q HN 0.648 nan 8.270 nan 0.000 0.449 290 I N 3.142 123.539 120.570 -0.288 0.000 2.411 290 I HA 0.280 4.450 4.170 0.000 0.000 0.284 290 I C -1.270 174.804 176.117 -0.073 0.000 1.012 290 I CA -0.648 60.548 61.300 -0.174 0.000 1.119 290 I CB 1.031 38.992 38.000 -0.065 0.000 1.261 290 I HN 0.274 nan 8.210 nan 0.000 0.448 291 L N 7.116 128.310 121.223 -0.049 0.000 2.325 291 L HA 0.572 4.912 4.340 0.000 0.000 0.278 291 L C -0.445 176.427 176.870 0.005 0.000 1.023 291 L CA -0.354 54.480 54.840 -0.011 0.000 0.811 291 L CB 1.519 43.591 42.059 0.023 0.000 1.249 291 L HN 0.394 nan 8.230 nan 0.000 0.431 292 L N 3.363 124.563 121.223 -0.039 0.000 2.305 292 L HA 0.650 4.990 4.340 0.000 0.000 0.284 292 L C -0.276 176.622 176.870 0.047 0.000 1.013 292 L CA -0.545 54.262 54.840 -0.055 0.000 0.819 292 L CB 1.469 43.401 42.059 -0.211 0.000 1.227 292 L HN 0.599 nan 8.230 nan 0.000 0.417 293 R N 0.741 121.303 120.500 0.104 0.000 2.744 293 R HA 0.497 4.837 4.340 0.000 0.000 0.279 293 R C 0.040 176.383 176.300 0.072 0.000 0.977 293 R CA -0.532 55.632 56.100 0.106 0.000 0.906 293 R CB 2.671 33.057 30.300 0.143 0.000 1.197 293 R HN 0.568 nan 8.270 nan 0.000 0.463 294 T N 0.305 114.882 114.554 0.039 0.000 3.221 294 T HA 0.131 4.481 4.350 0.000 0.000 0.250 294 T C -0.657 174.057 174.700 0.024 0.000 0.988 294 T CA 0.311 62.417 62.100 0.012 0.000 1.163 294 T CB 0.472 69.319 68.868 -0.036 0.000 1.098 294 T HN 0.597 nan 8.240 nan 0.000 0.422 295 K N 0.659 121.070 120.400 0.018 0.000 2.865 295 K HA 0.581 4.901 4.320 0.000 0.000 0.215 295 K C 0.723 177.325 176.600 0.005 0.000 1.120 295 K CA -0.373 55.922 56.287 0.013 0.000 1.037 295 K CB 0.757 33.263 32.500 0.010 0.000 1.233 295 K HN 0.381 nan 8.250 nan 0.000 0.577 296 G N 2.364 111.162 108.800 -0.004 0.000 2.377 296 G HA2 -0.389 3.571 3.960 0.000 0.000 0.250 296 G HA3 -0.389 3.571 3.960 0.000 0.000 0.250 296 G C 0.031 174.917 174.900 -0.023 0.000 1.039 296 G CA 0.688 45.776 45.100 -0.020 0.000 0.625 296 G HN 0.606 nan 8.290 nan 0.000 0.526 297 R N -0.189 120.307 120.500 -0.006 0.000 2.536 297 R HA 0.786 5.126 4.340 0.000 0.000 0.279 297 R C -0.295 176.009 176.300 0.007 0.000 1.001 297 R CA -1.032 55.067 56.100 -0.001 0.000 1.027 297 R CB 1.572 31.882 30.300 0.016 0.000 1.096 297 R HN 0.324 nan 8.270 nan 0.000 0.502 298 L N 1.855 123.075 121.223 -0.004 0.000 2.281 298 L HA 0.179 4.519 4.340 0.000 0.000 0.285 298 L C 0.745 177.628 176.870 0.022 0.000 1.074 298 L CA 0.046 54.883 54.840 -0.005 0.000 0.817 298 L CB 0.769 42.805 42.059 -0.038 0.000 1.168 298 L HN 0.745 nan 8.230 nan 0.000 0.434 299 H N 3.823 122.851 119.070 -0.071 0.000 2.306 299 H HA 0.461 5.017 4.556 0.000 0.000 0.307 299 H C 0.429 175.691 175.328 -0.111 0.000 1.061 299 H CA 0.868 56.863 56.048 -0.088 0.000 1.359 299 H CB 0.364 30.056 29.762 -0.117 0.000 1.407 299 H HN 0.664 nan 8.280 nan 0.000 0.517 300 G N -1.042 107.639 108.800 -0.198 0.000 2.704 300 G HA2 0.458 4.418 3.960 0.000 0.000 0.293 300 G HA3 0.458 4.418 3.960 0.000 0.000 0.293 300 G C -1.696 173.115 174.900 -0.148 0.000 1.421 300 G CA -0.849 44.099 45.100 -0.253 0.000 0.870 300 G HN 0.300 nan 8.290 nan 0.000 0.492 301 K N -0.035 120.293 120.400 -0.120 0.000 2.501 301 K HA 0.628 4.948 4.320 0.000 0.000 0.252 301 K C -2.106 174.506 176.600 0.019 0.000 0.934 301 K CA -0.820 55.437 56.287 -0.050 0.000 0.797 301 K CB 2.213 34.684 32.500 -0.048 0.000 1.270 301 K HN 0.269 nan 8.250 nan 0.000 0.431 302 F N 2.494 122.379 119.950 -0.108 0.000 2.460 302 F HA 0.460 4.987 4.527 0.000 0.000 0.341 302 F C -1.072 174.671 175.800 -0.095 0.000 1.130 302 F CA -0.935 57.015 58.000 -0.083 0.000 0.962 302 F CB 1.770 40.744 39.000 -0.043 0.000 1.171 302 F HN 0.369 nan 8.300 nan 0.000 0.436 303 S N 6.696 122.573 115.700 0.294 0.000 2.448 303 S HA 0.548 5.018 4.470 0.000 0.000 0.320 303 S C -0.744 173.801 174.600 -0.091 0.000 1.071 303 S CA -0.617 57.588 58.200 0.008 0.000 1.113 303 S CB 0.777 63.968 63.200 -0.015 0.000 0.972 303 S HN 0.313 nan 8.310 nan 0.000 0.465 304 L N 4.256 125.383 121.223 -0.159 0.000 2.257 304 L HA 0.524 4.864 4.340 0.000 0.000 0.290 304 L C -0.300 176.591 176.870 0.034 0.000 1.044 304 L CA -0.413 54.374 54.840 -0.088 0.000 0.810 304 L CB 0.703 42.802 42.059 0.066 0.000 1.193 304 L HN 0.329 nan 8.230 nan 0.000 0.425 305 V N 2.495 122.394 119.914 -0.024 0.000 2.417 305 V HA 0.287 4.407 4.120 0.000 0.000 0.291 305 V C -0.151 176.067 176.094 0.206 0.000 1.024 305 V CA -0.707 61.653 62.300 0.101 0.000 0.861 305 V CB 2.265 34.165 31.823 0.128 0.000 0.985 305 V HN 0.611 nan 8.190 nan 0.000 0.436 306 D N 5.080 125.627 120.400 0.245 0.000 2.467 306 D HA 0.368 5.008 4.640 0.000 0.000 0.220 306 D C -0.067 176.371 176.300 0.231 0.000 1.103 306 D CA -0.147 53.982 54.000 0.215 0.000 0.886 306 D CB 0.540 41.484 40.800 0.239 0.000 1.025 306 D HN 0.390 nan 8.370 nan 0.000 0.514 307 L N 1.696 123.054 121.223 0.224 0.000 2.472 307 L HA 0.412 4.752 4.340 0.000 0.000 0.260 307 L C 1.140 178.158 176.870 0.246 0.000 1.209 307 L CA -0.788 54.202 54.840 0.251 0.000 0.817 307 L CB 0.622 42.789 42.059 0.179 0.000 1.106 307 L HN 0.351 nan 8.230 nan 0.000 0.479 308 A N 0.932 123.984 122.820 0.386 0.000 2.332 308 A HA 0.509 4.829 4.320 0.000 0.000 0.258 308 A C 0.537 178.132 177.584 0.018 0.000 1.087 308 A CA 0.007 52.136 52.037 0.153 0.000 0.802 308 A CB 0.241 19.280 19.000 0.065 0.000 1.042 308 A HN 0.800 nan 8.150 nan 0.000 0.489 309 G N 0.602 109.367 108.800 -0.058 0.000 2.287 309 G HA2 0.145 4.105 3.960 0.000 0.000 0.235 309 G HA3 0.145 4.105 3.960 0.000 0.000 0.235 309 G C 0.681 175.472 174.900 -0.182 0.000 1.258 309 G CA 0.361 45.369 45.100 -0.153 0.000 0.884 309 G HN 0.957 nan 8.290 nan 0.000 0.518 310 N N 0.205 118.720 118.700 -0.309 0.000 2.422 310 N HA -0.009 4.731 4.740 0.000 0.000 0.181 310 N C 0.549 175.955 175.510 -0.175 0.000 1.080 310 N CA 0.532 53.406 53.050 -0.295 0.000 0.893 310 N CB 0.146 38.270 38.487 -0.605 0.000 0.973 310 N HN 0.614 nan 8.380 nan 0.000 0.456 325 M N 2.610 122.201 119.600 -0.015 0.000 3.131 325 M HA 0.068 4.548 4.480 0.000 0.000 0.213 325 M C 0.576 176.861 176.300 -0.025 0.000 1.307 325 M CA 0.526 55.818 55.300 -0.013 0.000 1.263 325 M CB 0.107 32.703 32.600 -0.008 0.000 1.419 325 M HN 0.280 nan 8.290 nan 0.000 0.446 326 E N -1.874 118.303 120.200 -0.039 0.000 2.435 326 E HA -0.005 4.345 4.350 0.000 0.000 0.195 326 E C 1.592 178.168 176.600 -0.040 0.000 1.029 326 E CA 0.761 57.123 56.400 -0.064 0.000 0.865 326 E CB -0.241 29.392 29.700 -0.111 0.000 0.833 326 E HN 0.644 nan 8.360 nan 0.000 0.510 327 G N 1.505 110.293 108.800 -0.020 0.000 2.498 327 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 327 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 327 G C 1.608 176.512 174.900 0.008 0.000 1.119 327 G CA 0.620 45.717 45.100 -0.006 0.000 0.766 327 G HN 0.409 nan 8.290 nan 0.000 0.552 328 A N 0.626 123.449 122.820 0.004 0.000 1.929 328 A HA 0.090 4.410 4.320 0.000 0.000 0.216 328 A C 2.120 179.719 177.584 0.025 0.000 1.176 328 A CA 1.925 53.972 52.037 0.016 0.000 0.628 328 A CB -0.237 18.769 19.000 0.010 0.000 0.816 328 A HN 0.376 nan 8.150 nan 0.000 0.444 329 E N 0.127 120.332 120.200 0.009 0.000 2.107 329 E HA -0.052 4.298 4.350 0.000 0.000 0.191 329 E C 1.730 178.364 176.600 0.057 0.000 0.982 329 E CA 1.004 57.417 56.400 0.022 0.000 0.809 329 E CB -0.260 29.429 29.700 -0.019 0.000 0.756 329 E HN 0.631 nan 8.360 nan 0.000 0.459 330 I N 0.907 121.499 120.570 0.036 0.000 2.252 330 I HA -0.227 3.943 4.170 0.000 0.000 0.245 330 I C 2.397 178.585 176.117 0.118 0.000 1.102 330 I CA 0.892 62.240 61.300 0.080 0.000 1.385 330 I CB -0.376 37.641 38.000 0.028 0.000 1.064 330 I HN 0.233 nan 8.210 nan 0.000 0.414 331 N N 2.030 120.777 118.700 0.078 0.000 2.270 331 N HA -0.185 4.555 4.740 0.000 0.000 0.181 331 N C 1.843 177.412 175.510 0.098 0.000 1.016 331 N CA 1.301 54.400 53.050 0.083 0.000 0.870 331 N CB 0.129 38.653 38.487 0.063 0.000 0.979 331 N HN 0.488 nan 8.380 nan 0.000 0.431 332 K N 0.318 120.774 120.400 0.093 0.000 2.097 332 K HA -0.032 4.288 4.320 0.000 0.000 0.205 332 K C 2.134 178.805 176.600 0.118 0.000 1.050 332 K CA 1.683 58.027 56.287 0.095 0.000 0.938 332 K CB -0.336 32.213 32.500 0.081 0.000 0.718 332 K HN 0.071 nan 8.250 nan 0.000 0.442 333 S N 1.784 117.576 115.700 0.152 0.000 2.368 333 S HA -0.083 4.387 4.470 0.000 0.000 0.224 333 S C 2.127 176.810 174.600 0.139 0.000 1.029 333 S CA 0.936 59.245 58.200 0.183 0.000 0.988 333 S CB -0.751 62.645 63.200 0.327 0.000 0.838 333 S HN 0.308 nan 8.310 nan 0.000 0.462 334 L N 0.707 122.019 121.223 0.149 0.000 2.093 334 L HA 0.018 4.358 4.340 0.000 0.000 0.208 334 L C 2.608 179.590 176.870 0.188 0.000 1.085 334 L CA 0.980 55.904 54.840 0.142 0.000 0.755 334 L CB -0.639 41.492 42.059 0.120 0.000 0.904 334 L HN 0.308 nan 8.230 nan 0.000 0.435 335 L N -0.447 120.866 121.223 0.150 0.000 2.056 335 L HA -0.136 4.204 4.340 0.000 0.000 0.207 335 L C 2.886 179.786 176.870 0.049 0.000 1.078 335 L CA 1.027 55.936 54.840 0.115 0.000 0.749 335 L CB -0.681 41.431 42.059 0.088 0.000 0.901 335 L HN 0.215 nan 8.230 nan 0.000 0.433 336 A N 0.046 122.905 122.820 0.066 0.000 1.898 336 A HA -0.209 4.111 4.320 0.000 0.000 0.216 336 A C 2.198 179.771 177.584 -0.018 0.000 1.181 336 A CA 1.445 53.519 52.037 0.063 0.000 0.620 336 A CB -0.648 18.429 19.000 0.127 0.000 0.819 336 A HN 0.298 nan 8.150 nan 0.000 0.442 337 L N 0.126 121.328 121.223 -0.036 0.000 1.989 337 L HA -0.183 4.157 4.340 0.000 0.000 0.211 337 L C 2.305 179.015 176.870 -0.267 0.000 1.071 337 L CA 2.757 57.486 54.840 -0.185 0.000 0.749 337 L CB -0.690 41.252 42.059 -0.197 0.000 0.890 337 L HN 0.472 nan 8.230 nan 0.000 0.431 338 K N -0.789 119.512 120.400 -0.164 0.000 2.044 338 K HA -0.217 4.103 4.320 0.000 0.000 0.210 338 K C 1.951 178.382 176.600 -0.281 0.000 1.049 338 K CA 1.880 57.998 56.287 -0.281 0.000 0.927 338 K CB -0.116 32.192 32.500 -0.320 0.000 0.713 338 K HN 0.378 nan 8.250 nan 0.000 0.443 339 E N 0.101 120.155 120.200 -0.243 0.000 2.204 339 E HA -0.158 4.192 4.350 0.000 0.000 0.194 339 E C 2.189 178.597 176.600 -0.321 0.000 0.989 339 E CA 0.881 57.107 56.400 -0.291 0.000 0.824 339 E CB -0.312 29.186 29.700 -0.337 0.000 0.756 339 E HN 0.422 nan 8.360 nan 0.000 0.477 340 C N 0.555 119.661 119.300 -0.323 0.000 2.466 340 C HA -0.000 4.460 4.460 0.000 0.000 0.278 340 C C 2.747 177.444 174.990 -0.489 0.000 1.288 340 C CA 0.063 58.846 59.018 -0.391 0.000 1.722 340 C CB -0.852 26.501 27.740 -0.646 0.000 2.017 340 C HN 0.355 nan 8.230 nan 0.000 0.488 341 I N 0.347 120.613 120.570 -0.507 0.000 2.252 341 I HA -0.186 3.984 4.170 0.000 0.000 0.245 341 I C 2.768 178.798 176.117 -0.144 0.000 1.102 341 I CA 1.445 62.577 61.300 -0.280 0.000 1.385 341 I CB -0.505 37.361 38.000 -0.222 0.000 1.064 341 I HN 0.305 nan 8.210 nan 0.000 0.414 342 R N 0.624 121.016 120.500 -0.181 0.000 2.115 342 R HA -0.063 4.277 4.340 0.000 0.000 0.230 342 R C 2.309 178.549 176.300 -0.100 0.000 1.111 342 R CA 1.254 57.274 56.100 -0.134 0.000 0.976 342 R CB -0.275 29.927 30.300 -0.165 0.000 0.870 342 R HN 0.337 nan 8.270 nan 0.000 0.445 343 A N 0.665 123.414 122.820 -0.118 0.000 2.168 343 A HA -0.091 4.229 4.320 0.000 0.000 0.215 343 A C 1.889 179.479 177.584 0.011 0.000 1.152 343 A CA 0.646 52.646 52.037 -0.061 0.000 0.716 343 A CB -0.207 18.757 19.000 -0.060 0.000 0.794 343 A HN 0.235 nan 8.150 nan 0.000 0.465 344 L N -0.330 120.908 121.223 0.025 0.000 2.109 344 L HA 0.121 4.461 4.340 0.000 0.000 0.207 344 L C 1.759 178.664 176.870 0.059 0.000 1.086 344 L CA 1.962 56.856 54.840 0.091 0.000 0.760 344 L CB -0.707 41.444 42.059 0.153 0.000 0.910 344 L HN 0.227 nan 8.230 nan 0.000 0.437 345 G N -0.407 108.409 108.800 0.027 0.000 3.741 345 G HA2 0.514 4.474 3.960 0.000 0.000 0.263 345 G HA3 0.514 4.474 3.960 0.000 0.000 0.263 345 G C -0.094 174.809 174.900 0.004 0.000 1.175 345 G CA 0.723 45.834 45.100 0.017 0.000 1.642 345 G HN 0.727 nan 8.290 nan 0.000 0.644 354 R N 2.020 122.685 120.500 0.275 0.000 2.723 354 R HA -0.037 4.303 4.340 0.000 0.000 0.307 354 R C -0.356 176.043 176.300 0.165 0.000 0.973 354 R CA 0.619 56.814 56.100 0.158 0.000 0.669 354 R CB -3.190 27.173 30.300 0.104 0.000 1.790 354 R HN 0.344 nan 8.270 nan 0.000 0.449 355 E N 0.638 120.924 120.200 0.144 0.000 2.485 355 E HA 0.383 4.733 4.350 0.000 0.000 0.266 355 E C 1.025 177.684 176.600 0.099 0.000 1.137 355 E CA 1.032 57.496 56.400 0.106 0.000 1.010 355 E CB 0.890 30.602 29.700 0.019 0.000 0.986 355 E HN 1.471 nan 8.360 nan 0.000 0.460 356 S N -0.028 115.736 115.700 0.107 0.000 2.656 356 S HA 0.403 4.873 4.470 0.000 0.000 0.273 356 S C 0.485 175.156 174.600 0.119 0.000 1.168 356 S CA -0.846 57.422 58.200 0.113 0.000 0.817 356 S CB 1.672 64.958 63.200 0.143 0.000 1.146 356 S HN 0.180 nan 8.310 nan 0.000 0.475 357 K N 0.138 120.614 120.400 0.127 0.000 2.002 357 K HA 0.093 4.413 4.320 0.000 0.000 0.209 357 K C 1.974 178.685 176.600 0.185 0.000 1.048 357 K CA 1.754 58.118 56.287 0.128 0.000 0.930 357 K CB -1.089 31.488 32.500 0.127 0.000 0.714 357 K HN 0.575 nan 8.250 nan 0.000 0.438 358 L N 0.813 122.190 121.223 0.257 0.000 1.997 358 L HA -0.249 4.091 4.340 0.000 0.000 0.216 358 L C 1.955 179.001 176.870 0.294 0.000 1.074 358 L CA 2.802 57.824 54.840 0.302 0.000 0.763 358 L CB -1.302 40.923 42.059 0.276 0.000 0.890 358 L HN 0.521 nan 8.230 nan 0.000 0.434 359 T N -3.441 111.268 114.554 0.259 0.000 3.035 359 T HA -0.162 4.188 4.350 0.000 0.000 0.268 359 T C 1.710 176.561 174.700 0.251 0.000 1.109 359 T CA 1.152 63.435 62.100 0.304 0.000 1.119 359 T CB -0.342 68.664 68.868 0.230 0.000 0.900 359 T HN 0.635 nan 8.240 nan 0.000 0.503 360 Q N 0.666 120.565 119.800 0.166 0.000 2.062 360 Q HA -0.006 4.334 4.340 0.000 0.000 0.196 360 Q C 2.214 178.267 176.000 0.090 0.000 0.967 360 Q CA 0.966 56.824 55.803 0.093 0.000 0.832 360 Q CB -0.118 28.651 28.738 0.051 0.000 0.899 360 Q HN 0.441 nan 8.270 nan 0.000 0.442 361 V N 1.181 121.160 119.914 0.109 0.000 2.427 361 V HA -0.204 3.916 4.120 0.000 0.000 0.248 361 V C 1.972 178.130 176.094 0.106 0.000 1.051 361 V CA 1.313 63.657 62.300 0.074 0.000 1.048 361 V CB -0.245 31.628 31.823 0.083 0.000 0.666 361 V HN 0.391 nan 8.190 nan 0.000 0.456 362 L N -0.277 121.056 121.223 0.184 0.000 2.628 362 L HA 0.166 4.506 4.340 0.000 0.000 0.229 362 L C 2.286 179.165 176.870 0.014 0.000 1.137 362 L CA 0.105 55.005 54.840 0.100 0.000 0.909 362 L CB -0.454 41.736 42.059 0.218 0.000 1.137 362 L HN 0.257 nan 8.230 nan 0.000 0.470 363 R N 1.774 122.362 120.500 0.146 0.000 2.112 363 R HA -0.244 4.096 4.340 0.000 0.000 0.242 363 R C 1.876 178.224 176.300 0.079 0.000 1.137 363 R CA 2.483 58.697 56.100 0.190 0.000 0.944 363 R CB -0.314 30.049 30.300 0.104 0.000 0.857 363 R HN 0.513 nan 8.270 nan 0.000 0.435 364 D N -0.656 119.741 120.400 -0.006 0.000 2.351 364 D HA -0.097 4.543 4.640 0.000 0.000 0.216 364 D C 0.861 177.103 176.300 -0.097 0.000 0.968 364 D CA 0.933 54.913 54.000 -0.033 0.000 0.899 364 D CB -0.066 40.710 40.800 -0.040 0.000 0.907 364 D HN 0.212 nan 8.370 nan 0.000 0.514 365 S N -1.016 114.532 115.700 -0.253 0.000 2.575 365 S HA 0.171 4.641 4.470 0.000 0.000 0.215 365 S C 0.377 174.709 174.600 -0.446 0.000 0.966 365 S CA -0.369 57.598 58.200 -0.389 0.000 0.911 365 S CB -0.073 62.816 63.200 -0.518 0.000 0.780 365 S HN 0.215 nan 8.310 nan 0.000 0.514 366 F N -0.661 119.348 119.950 0.098 0.000 2.789 366 F HA 0.476 5.003 4.527 0.000 0.000 0.320 366 F C 1.330 177.179 175.800 0.082 0.000 1.079 366 F CA -0.848 57.215 58.000 0.105 0.000 1.205 366 F CB -0.137 38.946 39.000 0.138 0.000 1.046 366 F HN 0.141 nan 8.300 nan 0.000 0.586 367 I N -0.131 120.563 120.570 0.207 0.000 2.716 367 I HA 0.198 4.368 4.170 0.000 0.000 0.259 367 I C 1.500 177.667 176.117 0.084 0.000 1.172 367 I CA 0.326 61.710 61.300 0.140 0.000 1.478 367 I CB -0.360 37.701 38.000 0.102 0.000 1.104 367 I HN 0.093 nan 8.210 nan 0.000 0.439 368 G N 0.201 109.033 108.800 0.054 0.000 2.569 368 G HA2 0.039 3.999 3.960 0.000 0.000 0.249 368 G HA3 0.039 3.999 3.960 0.000 0.000 0.249 368 G C 0.390 175.312 174.900 0.036 0.000 1.216 368 G CA -0.281 44.835 45.100 0.027 0.000 0.845 368 G HN 0.405 nan 8.290 nan 0.000 0.568 369 E N -0.408 119.805 120.200 0.023 0.000 2.299 369 E HA -0.070 4.280 4.350 0.000 0.000 0.193 369 E C 1.066 177.676 176.600 0.016 0.000 0.998 369 E CA 0.178 56.593 56.400 0.025 0.000 0.851 369 E CB 0.231 29.943 29.700 0.020 0.000 0.795 369 E HN 0.602 nan 8.360 nan 0.000 0.492 370 N N 1.455 120.155 118.700 -0.000 0.000 3.271 370 N HA 0.040 4.780 4.740 0.000 0.000 0.303 370 N C -1.282 174.211 175.510 -0.028 0.000 1.415 370 N CA -0.246 52.795 53.050 -0.015 0.000 1.159 370 N CB 0.314 38.782 38.487 -0.032 0.000 1.432 370 N HN -0.049 nan 8.380 nan 0.000 0.521 371 S N 0.684 116.381 115.700 -0.005 0.000 2.547 371 S HA 0.586 5.056 4.470 0.000 0.000 0.281 371 S C -0.634 173.980 174.600 0.023 0.000 1.118 371 S CA -0.933 57.263 58.200 -0.008 0.000 0.947 371 S CB 2.306 65.514 63.200 0.014 0.000 1.053 371 S HN 0.312 nan 8.310 nan 0.000 0.482 372 R N 0.403 120.903 120.500 0.000 0.000 2.807 372 R HA 0.847 5.187 4.340 0.000 0.000 0.276 372 R C -1.004 175.342 176.300 0.076 0.000 0.979 372 R CA -0.747 55.373 56.100 0.035 0.000 0.928 372 R CB 2.292 32.586 30.300 -0.010 0.000 1.191 372 R HN 0.750 nan 8.270 nan 0.000 0.471 373 T N -0.243 114.402 114.554 0.152 0.000 2.900 373 T HA 0.455 4.805 4.350 0.000 0.000 0.303 373 T C -1.683 173.166 174.700 0.247 0.000 1.142 373 T CA -0.467 61.781 62.100 0.246 0.000 1.007 373 T CB 1.361 70.484 68.868 0.426 0.000 1.156 373 T HN 0.671 nan 8.240 nan 0.000 0.490 374 C N 5.758 125.236 119.300 0.296 0.000 2.609 374 C HA 0.878 5.338 4.460 0.000 0.000 0.313 374 C C -0.702 174.507 174.990 0.364 0.000 1.175 374 C CA -0.710 58.484 59.018 0.292 0.000 1.434 374 C CB 0.455 28.354 27.740 0.265 0.000 2.005 374 C HN 1.055 nan 8.230 nan 0.000 0.471 375 M N 7.105 126.901 119.600 0.326 0.000 2.243 375 M HA 0.709 5.189 4.480 0.000 0.000 0.324 375 M C -1.539 174.922 176.300 0.269 0.000 1.031 375 M CA -0.116 55.383 55.300 0.332 0.000 0.949 375 M CB 0.933 33.676 32.600 0.238 0.000 1.615 375 M HN 0.602 nan 8.290 nan 0.000 0.430 376 I N 4.945 125.676 120.570 0.269 0.000 2.355 376 I HA 0.594 4.764 4.170 0.000 0.000 0.288 376 I C -0.277 175.954 176.117 0.190 0.000 0.999 376 I CA -0.874 60.553 61.300 0.212 0.000 1.163 376 I CB 1.699 39.810 38.000 0.185 0.000 1.316 376 I HN 0.887 nan 8.210 nan 0.000 0.454 377 A N 8.414 131.299 122.820 0.108 0.000 2.269 377 A HA 0.690 5.010 4.320 0.000 0.000 0.302 377 A C -0.023 177.586 177.584 0.042 0.000 1.266 377 A CA -0.539 51.567 52.037 0.115 0.000 0.894 377 A CB 0.308 19.309 19.000 0.001 0.000 1.147 377 A HN 0.598 nan 8.150 nan 0.000 0.537 378 M N 3.350 122.980 119.600 0.049 0.000 2.233 378 M HA 0.451 4.931 4.480 0.000 0.000 0.355 378 M C -0.544 175.745 176.300 -0.020 0.000 1.191 378 M CA -0.314 54.990 55.300 0.006 0.000 1.101 378 M CB 0.642 33.237 32.600 -0.009 0.000 1.592 378 M HN 0.381 nan 8.290 nan 0.000 0.461 379 I N 1.625 122.184 120.570 -0.018 0.000 2.533 379 I HA 0.318 4.488 4.170 0.000 0.000 0.290 379 I C -0.196 175.914 176.117 -0.011 0.000 1.056 379 I CA -0.471 60.818 61.300 -0.018 0.000 1.057 379 I CB 1.950 39.938 38.000 -0.020 0.000 1.240 379 I HN 0.539 nan 8.210 nan 0.000 0.423 380 S N 7.739 123.436 115.700 -0.005 0.000 2.452 380 S HA 0.294 4.764 4.470 0.000 0.000 0.284 380 S C -1.470 173.140 174.600 0.016 0.000 1.171 380 S CA -0.963 57.236 58.200 -0.000 0.000 1.064 380 S CB 1.192 64.394 63.200 0.004 0.000 0.967 380 S HN 0.481 nan 8.310 nan 0.000 0.484 381 P HA -0.001 nan 4.420 nan 0.000 0.230 381 P C 0.755 178.075 177.300 0.034 0.000 1.158 381 P CA 0.308 63.426 63.100 0.030 0.000 0.769 381 P CB -0.183 31.536 31.700 0.031 0.000 0.807 382 G N 0.562 109.379 108.800 0.028 0.000 2.441 382 G HA2 0.058 4.018 3.960 0.000 0.000 0.243 382 G HA3 0.058 4.018 3.960 0.000 0.000 0.243 382 G C 0.889 175.806 174.900 0.027 0.000 1.281 382 G CA -0.522 44.595 45.100 0.027 0.000 0.854 382 G HN 0.172 nan 8.290 nan 0.000 0.560 383 I N 1.418 122.000 120.570 0.021 0.000 2.264 383 I HA -0.218 3.952 4.170 0.000 0.000 0.248 383 I C 2.468 178.583 176.117 -0.003 0.000 1.111 383 I CA 1.668 62.974 61.300 0.011 0.000 1.382 383 I CB 0.185 38.188 38.000 0.006 0.000 1.060 383 I HN 0.439 nan 8.210 nan 0.000 0.418 384 S N 0.160 115.862 115.700 0.003 0.000 2.474 384 S HA -0.078 4.392 4.470 0.000 0.000 0.235 384 S C 1.604 176.202 174.600 -0.003 0.000 0.997 384 S CA 1.304 59.502 58.200 -0.003 0.000 0.949 384 S CB -0.088 63.123 63.200 0.017 0.000 0.766 384 S HN 0.522 nan 8.310 nan 0.000 0.517 385 S N -0.144 115.575 115.700 0.032 0.000 2.572 385 S HA 0.102 4.572 4.470 0.000 0.000 0.228 385 S C 1.537 176.147 174.600 0.016 0.000 0.963 385 S CA -0.341 57.915 58.200 0.094 0.000 0.939 385 S CB -0.138 63.160 63.200 0.163 0.000 0.804 385 S HN 0.638 nan 8.310 nan 0.000 0.480 386 C N 3.464 122.744 119.300 -0.035 0.000 2.403 386 C HA -0.138 4.322 4.460 0.000 0.000 0.277 386 C C 2.888 177.839 174.990 -0.065 0.000 1.248 386 C CA 1.729 60.726 59.018 -0.035 0.000 1.762 386 C CB -0.714 27.007 27.740 -0.033 0.000 2.014 386 C HN 0.721 nan 8.230 nan 0.000 0.486 387 E N -0.664 119.434 120.200 -0.169 0.000 2.152 387 E HA -0.162 4.188 4.350 0.000 0.000 0.192 387 E C 1.680 178.209 176.600 -0.118 0.000 0.983 387 E CA 1.470 57.760 56.400 -0.183 0.000 0.818 387 E CB -1.036 28.488 29.700 -0.293 0.000 0.758 387 E HN 0.710 nan 8.360 nan 0.000 0.467 388 Y N 2.258 122.551 120.300 -0.012 0.000 2.263 388 Y HA -0.008 4.542 4.550 0.000 0.000 0.292 388 Y C 2.625 178.508 175.900 -0.029 0.000 1.130 388 Y CA 1.314 59.401 58.100 -0.023 0.000 1.179 388 Y CB -0.830 37.608 38.460 -0.036 0.000 0.998 388 Y HN 0.029 nan 8.280 nan 0.000 0.532 389 T N 0.395 115.014 114.554 0.109 0.000 2.674 389 T HA -0.142 4.208 4.350 0.000 0.000 0.265 389 T C 1.963 176.648 174.700 -0.024 0.000 1.039 389 T CA 1.190 63.305 62.100 0.025 0.000 1.150 389 T CB -0.528 68.340 68.868 -0.000 0.000 0.864 389 T HN 0.033 nan 8.240 nan 0.000 0.427 390 L N 2.262 123.476 121.223 -0.016 0.000 2.079 390 L HA -0.086 4.254 4.340 0.000 0.000 0.210 390 L C 2.288 179.181 176.870 0.039 0.000 1.081 390 L CA 1.492 56.323 54.840 -0.015 0.000 0.752 390 L CB -1.427 40.662 42.059 0.049 0.000 0.896 390 L HN 0.414 nan 8.230 nan 0.000 0.433 391 N N -1.254 117.495 118.700 0.081 0.000 2.120 391 N HA -0.188 4.552 4.740 0.000 0.000 0.188 391 N C 1.532 177.151 175.510 0.182 0.000 1.024 391 N CA 1.930 55.060 53.050 0.134 0.000 0.852 391 N CB 0.233 38.808 38.487 0.146 0.000 1.003 391 N HN 0.325 nan 8.380 nan 0.000 0.424 392 T N 1.825 116.469 114.554 0.151 0.000 2.708 392 T HA -0.042 4.308 4.350 0.000 0.000 0.266 392 T C 2.048 176.888 174.700 0.233 0.000 1.037 392 T CA 0.836 63.085 62.100 0.248 0.000 1.146 392 T CB -0.182 68.758 68.868 0.120 0.000 0.865 392 T HN 0.180 nan 8.240 nan 0.000 0.435 393 L N 0.355 121.599 121.223 0.036 0.000 2.046 393 L HA -0.082 4.258 4.340 0.000 0.000 0.208 393 L C 2.964 179.912 176.870 0.131 0.000 1.077 393 L CA 1.107 55.914 54.840 -0.055 0.000 0.747 393 L CB -0.423 41.208 42.059 -0.713 0.000 0.896 393 L HN 0.053 nan 8.230 nan 0.000 0.432 394 R N -0.812 119.780 120.500 0.153 0.000 2.115 394 R HA -0.163 4.177 4.340 0.000 0.000 0.230 394 R C 2.085 178.497 176.300 0.187 0.000 1.111 394 R CA 1.160 57.389 56.100 0.215 0.000 0.976 394 R CB -0.762 29.656 30.300 0.196 0.000 0.870 394 R HN 0.392 nan 8.270 nan 0.000 0.445 395 Y N 1.179 121.526 120.300 0.079 0.000 2.200 395 Y HA -0.154 4.396 4.550 0.000 0.000 0.290 395 Y C 2.205 178.075 175.900 -0.050 0.000 1.137 395 Y CA 1.487 59.585 58.100 -0.004 0.000 1.163 395 Y CB -0.212 38.236 38.460 -0.021 0.000 0.988 395 Y HN 0.056 nan 8.280 nan 0.000 0.518 396 A N 0.215 123.147 122.820 0.186 0.000 1.902 396 A HA -0.193 4.127 4.320 0.000 0.000 0.217 396 A C 1.864 179.546 177.584 0.163 0.000 1.181 396 A CA 1.993 54.138 52.037 0.180 0.000 0.623 396 A CB -0.866 18.342 19.000 0.348 0.000 0.818 396 A HN 0.533 nan 8.150 nan 0.000 0.443 397 D N -0.783 119.724 120.400 0.178 0.000 2.123 397 D HA -0.156 4.484 4.640 0.000 0.000 0.196 397 D C 2.071 178.358 176.300 -0.021 0.000 0.992 397 D CA 1.511 55.560 54.000 0.082 0.000 0.833 397 D CB -0.252 40.615 40.800 0.112 0.000 0.954 397 D HN 0.444 nan 8.370 nan 0.000 0.455 398 R N 0.154 120.606 120.500 -0.080 0.000 2.148 398 R HA -0.028 4.312 4.340 0.000 0.000 0.223 398 R C 1.936 178.118 176.300 -0.196 0.000 1.088 398 R CA 0.496 56.509 56.100 -0.145 0.000 0.985 398 R CB -0.112 30.076 30.300 -0.187 0.000 0.880 398 R HN 0.020 nan 8.270 nan 0.000 0.451 399 V N 1.598 121.365 119.914 -0.245 0.000 2.283 399 V HA -0.234 3.886 4.120 0.000 0.000 0.243 399 V C 2.131 178.166 176.094 -0.098 0.000 1.039 399 V CA 2.186 64.348 62.300 -0.230 0.000 1.016 399 V CB -0.455 31.208 31.823 -0.266 0.000 0.650 399 V HN 0.493 nan 8.190 nan 0.000 0.449 400 K N 0.413 120.794 120.400 -0.033 0.000 2.362 400 K HA -0.157 4.163 4.320 0.000 0.000 0.200 400 K C 1.826 178.404 176.600 -0.036 0.000 1.046 400 K CA 1.616 57.903 56.287 -0.000 0.000 0.952 400 K CB -0.303 32.222 32.500 0.041 0.000 0.753 400 K HN 0.450 nan 8.250 nan 0.000 0.466 401 E N 0.667 120.832 120.200 -0.059 0.000 2.331 401 E HA -0.128 4.222 4.350 0.000 0.000 0.199 401 E C 1.142 177.706 176.600 -0.060 0.000 1.008 401 E CA 0.469 56.830 56.400 -0.065 0.000 0.843 401 E CB 0.096 29.751 29.700 -0.075 0.000 0.761 401 E HN 0.327 nan 8.360 nan 0.000 0.507 402 L N 1.081 122.268 121.223 -0.060 0.000 2.685 402 L HA 0.119 4.459 4.340 0.000 0.000 0.233 402 L C 0.357 177.209 176.870 -0.030 0.000 1.173 402 L CA 0.322 55.132 54.840 -0.051 0.000 0.961 402 L CB -0.355 41.665 42.059 -0.064 0.000 1.217 402 L HN 0.005 nan 8.230 nan 0.000 0.478 403 S N 0.000 115.684 115.700 -0.026 0.000 2.498 403 S HA 0.000 4.470 4.470 0.000 0.000 0.327 403 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 403 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 403 S HN 0.000 nan 8.310 nan 0.000 0.517