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 1fs2_1_C DATA FIRST_RESID 105 DATA SEQUENCE PGVSWDSLPD ELLLGIFSCL CLPELLKVSG VCKRWYRLAS DESLWQTLDX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXEFR VQHMDLSNSV DATA SEQUENCE IEVSTLHGIL SQCSKLQNLS LEGLRLSDPI VNTLAKNSNL VRLNLSGCSG DATA SEQUENCE FSEFALQTLL SSCSRLDELN LSWCFDFTEK HVQVAVAHVS ETITQLNLSG DATA SEQUENCE YRKNLQKSDL STLVRRCPNL VHLDLSDSVM LKNDCFQEFF QLNYLQHLSL DATA SEQUENCE SRCYDIIPET LLELGEIPTL KTLQVFGIVP DGTLQLLKEA LPHLQIN 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 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P C 0.000 177.309 177.300 0.015 0.000 1.155 105 P CA 0.000 63.103 63.100 0.005 0.000 0.800 105 P CB 0.000 nan 31.700 nan 0.000 0.726 106 G N 0.068 108.879 108.800 0.017 0.000 2.733 106 G HA2 0.627 4.588 3.960 0.001 0.000 0.297 106 G HA3 0.627 4.588 3.960 0.001 0.000 0.297 106 G C -0.681 174.238 174.900 0.031 0.000 1.422 106 G CA -0.326 44.798 45.100 0.039 0.000 0.942 106 G HN 0.983 nan 8.290 nan 0.000 0.510 107 V N 1.221 121.171 119.914 0.061 0.000 2.529 107 V HA 0.126 4.247 4.120 0.001 0.000 0.292 107 V C 1.017 177.091 176.094 -0.033 0.000 1.028 107 V CA 0.096 62.380 62.300 -0.027 0.000 1.074 107 V CB 1.456 33.272 31.823 -0.011 0.000 0.958 107 V HN 0.708 nan 8.190 nan 0.000 0.481 108 S N 4.588 120.202 115.700 -0.145 0.000 3.544 108 S HA 0.037 4.508 4.470 0.001 0.000 0.227 108 S C 0.893 175.459 174.600 -0.057 0.000 1.387 108 S CA -0.197 57.960 58.200 -0.072 0.000 1.182 108 S CB -0.525 62.628 63.200 -0.078 0.000 1.243 108 S HN 0.819 nan 8.310 nan 0.000 0.467 109 W N 1.250 122.593 121.300 0.071 0.000 2.374 109 W HA -0.092 4.569 4.660 0.001 0.000 0.288 109 W C 1.392 177.996 176.519 0.142 0.000 1.218 109 W CA 0.363 57.775 57.345 0.112 0.000 1.245 109 W CB -0.334 29.215 29.460 0.149 0.000 1.126 109 W HN 0.394 nan 8.180 nan 0.000 0.545 110 D N -0.713 119.874 120.400 0.312 0.000 2.403 110 D HA -0.125 4.515 4.640 0.001 0.000 0.227 110 D C 1.846 178.254 176.300 0.181 0.000 0.995 110 D CA 1.428 55.571 54.000 0.238 0.000 0.928 110 D CB -0.071 40.817 40.800 0.147 0.000 0.887 110 D HN 0.071 nan 8.370 nan 0.000 0.529 111 S N -0.820 114.963 115.700 0.138 0.000 2.603 111 S HA 0.130 4.601 4.470 0.001 0.000 0.232 111 S C 0.432 175.068 174.600 0.060 0.000 1.016 111 S CA -0.646 57.600 58.200 0.075 0.000 0.976 111 S CB 0.095 63.309 63.200 0.024 0.000 0.921 111 S HN 0.036 nan 8.310 nan 0.000 0.516 112 L N 3.609 124.898 121.223 0.110 0.000 2.540 112 L HA 0.346 4.687 4.340 0.001 0.000 0.276 112 L C -2.611 174.278 176.870 0.031 0.000 1.212 112 L CA -1.353 53.532 54.840 0.075 0.000 0.893 112 L CB -0.180 41.993 42.059 0.191 0.000 1.138 112 L HN 0.017 nan 8.230 nan 0.000 0.491 113 P HA 0.028 nan 4.420 nan 0.000 0.265 113 P C -0.017 177.248 177.300 -0.058 0.000 1.193 113 P CA -0.089 62.997 63.100 -0.023 0.000 0.765 113 P CB 0.491 32.174 31.700 -0.029 0.000 0.823 114 D N 2.594 122.963 120.400 -0.052 0.000 2.149 114 D HA -0.217 4.424 4.640 0.001 0.000 0.194 114 D C 1.447 177.669 176.300 -0.129 0.000 1.001 114 D CA 1.584 55.530 54.000 -0.090 0.000 0.849 114 D CB -0.175 40.600 40.800 -0.041 0.000 0.939 114 D HN 0.584 nan 8.370 nan 0.000 0.449 115 E N 0.410 120.558 120.200 -0.086 0.000 2.048 115 E HA -0.194 4.156 4.350 0.001 0.000 0.202 115 E C 2.472 178.999 176.600 -0.123 0.000 1.021 115 E CA 0.823 57.172 56.400 -0.084 0.000 0.825 115 E CB -0.303 29.364 29.700 -0.055 0.000 0.756 115 E HN 0.306 nan 8.360 nan 0.000 0.454 116 L N 0.661 121.813 121.223 -0.119 0.000 2.042 116 L HA -0.225 4.116 4.340 0.001 0.000 0.210 116 L C 2.628 179.344 176.870 -0.257 0.000 1.076 116 L CA 0.936 55.697 54.840 -0.131 0.000 0.749 116 L CB -0.542 41.475 42.059 -0.070 0.000 0.893 116 L HN 0.185 nan 8.230 nan 0.000 0.432 117 L N -0.489 120.503 121.223 -0.386 0.000 2.012 117 L HA -0.278 4.062 4.340 0.001 0.000 0.210 117 L C 2.618 178.920 176.870 -0.946 0.000 1.073 117 L CA 1.380 55.722 54.840 -0.830 0.000 0.748 117 L CB -0.517 41.007 42.059 -0.892 0.000 0.891 117 L HN 0.268 nan 8.230 nan 0.000 0.431 118 L N -0.584 120.328 121.223 -0.517 0.000 1.989 118 L HA -0.207 4.134 4.340 0.001 0.000 0.211 118 L C 2.693 179.461 176.870 -0.171 0.000 1.071 118 L CA 1.662 56.341 54.840 -0.270 0.000 0.749 118 L CB -1.337 40.651 42.059 -0.119 0.000 0.890 118 L HN 0.382 nan 8.230 nan 0.000 0.431 119 G N 0.449 109.153 108.800 -0.159 0.000 2.529 119 G HA2 -0.297 3.663 3.960 0.001 0.000 0.219 119 G HA3 -0.297 3.663 3.960 0.001 0.000 0.219 119 G C 1.514 176.363 174.900 -0.085 0.000 1.177 119 G CA 1.205 46.248 45.100 -0.096 0.000 0.773 119 G HN 0.317 nan 8.290 nan 0.000 0.573 120 I N -0.005 120.475 120.570 -0.149 0.000 2.091 120 I HA -0.218 3.953 4.170 0.001 0.000 0.239 120 I C 2.643 178.803 176.117 0.071 0.000 1.061 120 I CA 1.392 62.641 61.300 -0.086 0.000 1.317 120 I CB -0.505 37.380 38.000 -0.192 0.000 1.031 120 I HN 0.165 nan 8.210 nan 0.000 0.401 121 F N 1.089 120.939 119.950 -0.167 0.000 2.236 121 F HA -0.244 4.284 4.527 0.001 0.000 0.302 121 F C 2.827 178.556 175.800 -0.119 0.000 1.073 121 F CA 0.886 58.801 58.000 -0.143 0.000 1.336 121 F CB -0.503 38.410 39.000 -0.144 0.000 1.040 121 F HN 0.275 nan 8.300 nan 0.000 0.507 122 S N -1.321 114.430 115.700 0.085 0.000 2.515 122 S HA -0.131 4.339 4.470 0.001 0.000 0.231 122 S C 1.524 176.110 174.600 -0.023 0.000 0.987 122 S CA 0.725 58.924 58.200 -0.002 0.000 0.936 122 S CB -0.950 62.238 63.200 -0.020 0.000 0.766 122 S HN 0.397 nan 8.310 nan 0.000 0.528 123 C N 1.063 120.363 119.300 -0.000 0.000 2.563 123 C HA 0.463 4.923 4.460 0.001 0.000 0.268 123 C C 1.034 176.010 174.990 -0.023 0.000 1.365 123 C CA -0.713 58.297 59.018 -0.013 0.000 1.754 123 C CB -1.242 26.497 27.740 -0.002 0.000 1.932 123 C HN 0.541 nan 8.230 nan 0.000 0.536 124 L N 1.349 122.559 121.223 -0.023 0.000 2.418 124 L HA 0.314 4.655 4.340 0.001 0.000 0.265 124 L C 0.424 177.238 176.870 -0.094 0.000 1.143 124 L CA -0.393 54.417 54.840 -0.050 0.000 0.809 124 L CB 0.313 42.336 42.059 -0.061 0.000 1.124 124 L HN 0.344 nan 8.230 nan 0.000 0.456 125 C N 0.765 120.012 119.300 -0.088 0.000 2.466 125 C HA 0.325 4.785 4.460 0.001 0.000 0.379 125 C C 1.955 176.869 174.990 -0.127 0.000 1.251 125 C CA -1.108 57.843 59.018 -0.112 0.000 2.263 125 C CB 0.170 27.862 27.740 -0.081 0.000 2.511 125 C HN 0.881 nan 8.230 nan 0.000 0.573 126 L N 2.115 123.228 121.223 -0.184 0.000 2.095 126 L HA -0.210 4.130 4.340 0.001 0.000 0.229 126 L C 0.188 177.070 176.870 0.021 0.000 1.097 126 L CA 2.418 57.157 54.840 -0.167 0.000 0.813 126 L CB -2.068 39.889 42.059 -0.169 0.000 0.907 126 L HN 0.655 nan 8.230 nan 0.000 0.445 127 P HA -0.188 nan 4.420 nan 0.000 0.216 127 P C 1.331 178.641 177.300 0.016 0.000 1.153 127 P CA 1.641 64.751 63.100 0.017 0.000 0.848 127 P CB 0.089 31.776 31.700 -0.021 0.000 0.787 128 E N -0.242 119.949 120.200 -0.015 0.000 2.085 128 E HA -0.170 4.181 4.350 0.001 0.000 0.194 128 E C 2.068 178.644 176.600 -0.040 0.000 0.994 128 E CA 0.719 57.104 56.400 -0.026 0.000 0.801 128 E CB -1.086 28.590 29.700 -0.040 0.000 0.743 128 E HN -0.017 nan 8.360 nan 0.000 0.453 129 L N 0.271 121.464 121.223 -0.050 0.000 1.989 129 L HA -0.173 4.167 4.340 0.001 0.000 0.211 129 L C 2.157 179.026 176.870 -0.003 0.000 1.071 129 L CA 1.677 56.471 54.840 -0.077 0.000 0.749 129 L CB -0.625 41.428 42.059 -0.010 0.000 0.890 129 L HN 0.279 nan 8.230 nan 0.000 0.431 130 L N -0.947 120.336 121.223 0.099 0.000 2.081 130 L HA -0.296 4.045 4.340 0.001 0.000 0.212 130 L C 2.551 179.433 176.870 0.020 0.000 1.080 130 L CA 1.562 56.446 54.840 0.072 0.000 0.754 130 L CB -0.491 41.628 42.059 0.101 0.000 0.893 130 L HN 0.336 nan 8.230 nan 0.000 0.433 131 K N -0.215 120.194 120.400 0.015 0.000 1.973 131 K HA -0.179 4.141 4.320 0.001 0.000 0.212 131 K C 1.942 178.555 176.600 0.022 0.000 1.047 131 K CA 1.794 58.091 56.287 0.016 0.000 0.937 131 K CB -0.786 31.721 32.500 0.012 0.000 0.721 131 K HN 0.290 nan 8.250 nan 0.000 0.440 132 V N 0.970 120.893 119.914 0.014 0.000 2.546 132 V HA -0.259 3.862 4.120 0.001 0.000 0.254 132 V C 2.201 178.376 176.094 0.134 0.000 1.076 132 V CA 2.230 64.586 62.300 0.094 0.000 1.087 132 V CB -1.186 30.673 31.823 0.060 0.000 0.674 132 V HN 0.381 nan 8.190 nan 0.000 0.470 133 S N 0.858 116.581 115.700 0.037 0.000 2.500 133 S HA 0.056 4.526 4.470 0.001 0.000 0.239 133 S C 1.738 176.450 174.600 0.188 0.000 0.989 133 S CA 1.071 59.303 58.200 0.054 0.000 0.951 133 S CB -0.643 62.458 63.200 -0.164 0.000 0.759 133 S HN 0.914 nan 8.310 nan 0.000 0.523 134 G N 0.352 109.233 108.800 0.135 0.000 3.088 134 G HA2 0.252 4.213 3.960 0.001 0.000 0.217 134 G HA3 0.252 4.213 3.960 0.001 0.000 0.217 134 G C 1.057 175.991 174.900 0.057 0.000 1.159 134 G CA 0.191 45.372 45.100 0.134 0.000 0.760 134 G HN 0.412 nan 8.290 nan 0.000 0.550 135 V N 0.603 120.524 119.914 0.012 0.000 2.295 135 V HA -0.014 4.107 4.120 0.001 0.000 0.246 135 V C 1.458 177.439 176.094 -0.189 0.000 1.049 135 V CA 1.521 63.714 62.300 -0.178 0.000 1.024 135 V CB -0.638 30.899 31.823 -0.477 0.000 0.648 135 V HN 0.753 nan 8.190 nan 0.000 0.447 136 C N -3.567 115.691 119.300 -0.070 0.000 3.253 136 C HA 0.354 4.814 4.460 0.001 0.000 0.342 136 C C 1.040 176.115 174.990 0.142 0.000 1.306 136 C CA -1.336 57.669 59.018 -0.021 0.000 1.207 136 C CB 1.246 28.909 27.740 -0.129 0.000 1.479 136 C HN 0.297 nan 8.230 nan 0.000 0.469 137 K N 0.443 120.905 120.400 0.103 0.000 2.044 137 K HA -0.203 4.118 4.320 0.001 0.000 0.210 137 K C 2.276 179.031 176.600 0.258 0.000 1.049 137 K CA 2.278 58.645 56.287 0.132 0.000 0.927 137 K CB -0.208 32.317 32.500 0.041 0.000 0.713 137 K HN 0.712 nan 8.250 nan 0.000 0.443 138 R N 0.051 120.716 120.500 0.274 0.000 2.083 138 R HA -0.189 4.152 4.340 0.001 0.000 0.237 138 R C 1.949 178.538 176.300 0.482 0.000 1.137 138 R CA 1.904 58.204 56.100 0.333 0.000 0.951 138 R CB -0.166 30.337 30.300 0.338 0.000 0.851 138 R HN 0.273 nan 8.270 nan 0.000 0.434 139 W N -0.499 120.951 121.300 0.249 0.000 2.388 139 W HA -0.139 4.521 4.660 0.001 0.000 0.294 139 W C 2.079 178.799 176.519 0.335 0.000 1.212 139 W CA 0.735 58.306 57.345 0.376 0.000 1.271 139 W CB -1.130 28.552 29.460 0.369 0.000 1.126 139 W HN 0.182 nan 8.180 nan 0.000 0.535 140 Y N 1.583 122.103 120.300 0.367 0.000 2.128 140 Y HA -0.288 4.263 4.550 0.001 0.000 0.284 140 Y C 2.406 178.414 175.900 0.180 0.000 1.154 140 Y CA 2.205 60.433 58.100 0.214 0.000 1.149 140 Y CB -0.515 38.027 38.460 0.137 0.000 0.976 140 Y HN -0.135 nan 8.280 nan 0.000 0.505 141 R N -0.110 120.683 120.500 0.488 0.000 2.061 141 R HA -0.141 4.199 4.340 0.001 0.000 0.230 141 R C 2.372 178.807 176.300 0.225 0.000 1.140 141 R CA 1.844 58.142 56.100 0.329 0.000 0.940 141 R CB -0.919 29.531 30.300 0.251 0.000 0.839 141 R HN 0.365 nan 8.270 nan 0.000 0.429 142 L N 0.774 122.154 121.223 0.261 0.000 2.043 142 L HA -0.209 4.131 4.340 0.001 0.000 0.212 142 L C 2.738 179.809 176.870 0.335 0.000 1.075 142 L CA 1.365 56.358 54.840 0.256 0.000 0.752 142 L CB -0.711 41.471 42.059 0.204 0.000 0.891 142 L HN 0.295 nan 8.230 nan 0.000 0.432 143 A N -0.822 122.191 122.820 0.322 0.000 2.019 143 A HA -0.157 4.163 4.320 0.001 0.000 0.219 143 A C 2.299 180.013 177.584 0.216 0.000 1.164 143 A CA 1.895 54.026 52.037 0.157 0.000 0.644 143 A CB -0.415 18.545 19.000 -0.067 0.000 0.805 143 A HN 0.418 nan 8.150 nan 0.000 0.449 144 S N -0.106 115.651 115.700 0.094 0.000 2.631 144 S HA 0.060 4.530 4.470 0.001 0.000 0.217 144 S C 0.317 174.993 174.600 0.127 0.000 0.958 144 S CA -0.058 58.147 58.200 0.008 0.000 0.920 144 S CB -0.464 62.673 63.200 -0.105 0.000 0.776 144 S HN 0.704 nan 8.310 nan 0.000 0.517 145 D N 1.971 122.496 120.400 0.209 0.000 2.472 145 D HA -0.014 4.627 4.640 0.001 0.000 0.237 145 D C 1.177 177.612 176.300 0.224 0.000 1.141 145 D CA 0.224 54.331 54.000 0.179 0.000 0.875 145 D CB 0.551 41.443 40.800 0.153 0.000 1.192 145 D HN 0.179 nan 8.370 nan 0.000 0.450 146 E N 1.484 121.768 120.200 0.141 0.000 2.049 146 E HA -0.280 4.071 4.350 0.001 0.000 0.198 146 E C 1.750 178.427 176.600 0.127 0.000 1.007 146 E CA 1.621 58.098 56.400 0.128 0.000 0.809 146 E CB -0.051 29.691 29.700 0.071 0.000 0.749 146 E HN 0.608 nan 8.360 nan 0.000 0.450 147 S N 0.141 115.892 115.700 0.085 0.000 2.440 147 S HA -0.172 4.299 4.470 0.001 0.000 0.240 147 S C 1.858 176.470 174.600 0.021 0.000 1.014 147 S CA 1.188 59.416 58.200 0.046 0.000 0.980 147 S CB -0.408 62.809 63.200 0.028 0.000 0.775 147 S HN 0.334 nan 8.310 nan 0.000 0.499 148 L N -2.485 118.760 121.223 0.037 0.000 2.477 148 L HA 0.304 4.645 4.340 0.001 0.000 0.220 148 L C 1.848 178.499 176.870 -0.366 0.000 1.106 148 L CA 0.297 55.044 54.840 -0.155 0.000 0.851 148 L CB -0.179 41.768 42.059 -0.186 0.000 0.994 148 L HN 0.361 nan 8.230 nan 0.000 0.462 149 W N -1.249 120.060 121.300 0.014 0.000 2.942 149 W HA 0.151 4.812 4.660 0.001 0.000 0.260 149 W C 2.307 178.834 176.519 0.014 0.000 1.101 149 W CA -0.375 56.982 57.345 0.020 0.000 1.436 149 W CB -0.041 29.424 29.460 0.009 0.000 0.883 149 W HN -0.060 nan 8.180 nan 0.000 0.646 150 Q N 0.544 120.472 119.800 0.215 0.000 2.274 150 Q HA -0.292 4.049 4.340 0.001 0.000 0.217 150 Q C 1.269 177.322 176.000 0.088 0.000 1.008 150 Q CA 3.041 58.917 55.803 0.121 0.000 0.925 150 Q CB -0.198 28.589 28.738 0.081 0.000 0.957 150 Q HN 0.222 nan 8.270 nan 0.000 0.416 151 T N -0.008 114.588 114.554 0.070 0.000 3.057 151 T HA 0.200 4.551 4.350 0.001 0.000 0.254 151 T C 0.659 175.394 174.700 0.058 0.000 1.094 151 T CA -0.341 61.787 62.100 0.047 0.000 1.088 151 T CB 0.117 68.995 68.868 0.017 0.000 0.934 151 T HN 0.184 nan 8.240 nan 0.000 0.497 152 L N 3.583 124.862 121.223 0.093 0.000 2.573 152 L HA 0.021 4.362 4.340 0.001 0.000 0.290 152 L C 0.428 177.360 176.870 0.104 0.000 1.247 152 L CA 0.311 55.221 54.840 0.117 0.000 0.876 152 L CB 0.312 42.510 42.059 0.232 0.000 1.123 152 L HN 0.443 nan 8.230 nan 0.000 0.505 193 F N 3.517 123.502 119.950 0.059 0.000 2.496 193 F HA 0.780 5.308 4.527 0.001 0.000 0.341 193 F C -0.724 175.106 175.800 0.050 0.000 1.134 193 F CA -0.074 57.973 58.000 0.077 0.000 0.968 193 F CB 1.219 40.271 39.000 0.087 0.000 1.205 193 F HN 0.634 nan 8.300 nan 0.000 0.436 194 R N 4.525 124.918 120.500 -0.178 0.000 2.468 194 R HA 0.563 4.904 4.340 0.001 0.000 0.302 194 R C 0.247 176.427 176.300 -0.199 0.000 1.041 194 R CA -0.008 56.043 56.100 -0.082 0.000 0.899 194 R CB 0.225 30.503 30.300 -0.036 0.000 1.167 194 R HN 0.697 nan 8.270 nan 0.000 0.483 195 V N 1.633 121.495 119.914 -0.087 0.000 2.280 195 V HA -0.443 3.678 4.120 0.001 0.000 0.258 195 V C 3.304 179.349 176.094 -0.082 0.000 1.081 195 V CA 3.572 65.834 62.300 -0.065 0.000 1.070 195 V CB -1.143 30.706 31.823 0.044 0.000 0.666 195 V HN 1.033 nan 8.190 nan 0.000 0.450 196 Q N -0.498 119.270 119.800 -0.053 0.000 2.047 196 Q HA -0.380 3.961 4.340 0.001 0.000 0.211 196 Q C 1.897 177.855 176.000 -0.069 0.000 1.005 196 Q CA 3.134 58.910 55.803 -0.045 0.000 0.866 196 Q CB -1.874 26.845 28.738 -0.032 0.000 0.938 196 Q HN 1.147 nan 8.270 nan 0.000 0.414 197 H N -0.997 118.012 119.070 -0.103 0.000 2.930 197 H HA 0.632 5.188 4.556 0.001 0.000 0.307 197 H C 0.865 176.111 175.328 -0.137 0.000 1.247 197 H CA 0.396 56.379 56.048 -0.109 0.000 1.181 197 H CB -0.258 nan 29.762 nan 0.000 1.390 197 H HN 0.452 nan 8.280 nan 0.000 0.549 198 M N 0.208 119.736 119.600 -0.121 0.000 2.687 198 M HA 0.180 4.661 4.480 0.001 0.000 0.413 198 M C 1.134 177.407 176.300 -0.045 0.000 1.216 198 M CA 0.548 55.785 55.300 -0.105 0.000 0.871 198 M CB -0.552 31.954 32.600 -0.156 0.000 1.481 198 M HN 0.812 nan 8.290 nan 0.000 0.521 199 D N -0.170 120.207 120.400 -0.037 0.000 3.041 199 D HA -0.201 4.440 4.640 0.001 0.000 0.214 199 D C 0.826 177.121 176.300 -0.008 0.000 1.153 199 D CA 1.372 55.360 54.000 -0.020 0.000 0.972 199 D CB -2.132 nan 40.800 nan 0.000 1.126 199 D HN 0.544 nan 8.370 nan 0.000 0.400 200 L N -1.736 119.484 121.223 -0.005 0.000 2.933 200 L HA 0.759 5.099 4.340 0.001 0.000 0.258 200 L C 2.723 179.598 176.870 0.010 0.000 1.253 200 L CA 2.099 56.946 54.840 0.011 0.000 1.096 200 L CB -1.728 nan 42.059 nan 0.000 1.432 200 L HN 1.267 nan 8.230 nan 0.000 0.418 201 S N -0.145 115.555 115.700 0.001 0.000 2.341 201 S HA 0.023 4.493 4.470 0.001 0.000 0.216 201 S C 1.979 176.580 174.600 0.002 0.000 1.034 201 S CA 1.297 59.496 58.200 -0.001 0.000 0.964 201 S CB -0.492 nan 63.200 nan 0.000 0.882 201 S HN 1.103 nan 8.310 nan 0.000 0.469 202 N N 0.354 119.054 118.700 0.001 0.000 2.313 202 N HA 0.600 5.340 4.740 0.001 0.000 0.207 202 N C 0.259 175.773 175.510 0.007 0.000 1.141 202 N CA 0.831 53.882 53.050 0.002 0.000 0.830 202 N CB -0.265 nan 38.487 nan 0.000 1.008 202 N HN 0.962 nan 8.380 nan 0.000 0.481 203 S N -0.599 115.108 115.700 0.012 0.000 2.569 203 S HA 0.733 5.204 4.470 0.001 0.000 0.280 203 S C -0.705 173.911 174.600 0.026 0.000 1.111 203 S CA -0.585 57.626 58.200 0.018 0.000 0.887 203 S CB 1.395 nan 63.200 nan 0.000 1.095 203 S HN 0.311 nan 8.310 nan 0.000 0.476 204 V N 4.191 124.124 119.914 0.031 0.000 2.347 204 V HA 0.371 4.492 4.120 0.001 0.000 0.280 204 V C -0.402 175.719 176.094 0.046 0.000 1.021 204 V CA -0.815 61.508 62.300 0.039 0.000 0.847 204 V CB 0.916 32.761 31.823 0.037 0.000 0.990 204 V HN 0.724 nan 8.190 nan 0.000 0.444 205 I N 2.947 123.549 120.570 0.052 0.000 2.533 205 I HA 0.213 4.384 4.170 0.001 0.000 0.284 205 I C 0.657 176.809 176.117 0.059 0.000 1.109 205 I CA -0.255 61.078 61.300 0.056 0.000 1.412 205 I CB -0.051 37.987 38.000 0.063 0.000 1.396 205 I HN 0.663 nan 8.210 nan 0.000 0.543 206 E N 4.592 124.832 120.200 0.066 0.000 2.480 206 E HA -0.014 4.337 4.350 0.001 0.000 0.258 206 E C 0.919 177.562 176.600 0.071 0.000 0.984 206 E CA 0.195 56.640 56.400 0.076 0.000 0.930 206 E CB 0.902 30.666 29.700 0.107 0.000 0.936 206 E HN 0.449 nan 8.360 nan 0.000 0.466 207 V N 3.923 123.876 119.914 0.065 0.000 2.324 207 V HA -0.292 3.829 4.120 0.001 0.000 0.250 207 V C 2.040 178.179 176.094 0.075 0.000 1.060 207 V CA 2.605 64.940 62.300 0.058 0.000 1.042 207 V CB -0.443 31.409 31.823 0.049 0.000 0.650 207 V HN 0.879 nan 8.190 nan 0.000 0.450 208 S N -0.134 115.623 115.700 0.094 0.000 2.359 208 S HA -0.287 4.183 4.470 0.001 0.000 0.222 208 S C 2.251 176.941 174.600 0.150 0.000 1.038 208 S CA 3.142 61.422 58.200 0.134 0.000 1.051 208 S CB -0.799 62.478 63.200 0.130 0.000 0.944 208 S HN 0.926 nan 8.310 nan 0.000 0.433 209 T N -0.010 114.627 114.554 0.139 0.000 2.867 209 T HA -0.041 4.310 4.350 0.001 0.000 0.268 209 T C 1.811 176.470 174.700 -0.069 0.000 1.057 209 T CA 1.307 63.435 62.100 0.047 0.000 1.136 209 T CB -0.615 68.260 68.868 0.011 0.000 0.874 209 T HN 0.305 nan 8.240 nan 0.000 0.466 210 L N 1.065 122.273 121.223 -0.025 0.000 2.083 210 L HA 0.016 4.357 4.340 0.001 0.000 0.209 210 L C 2.419 179.228 176.870 -0.101 0.000 1.083 210 L CA 2.037 56.828 54.840 -0.082 0.000 0.752 210 L CB -1.138 40.907 42.059 -0.023 0.000 0.899 210 L HN 0.459 nan 8.230 nan 0.000 0.433 211 H N -0.681 118.312 119.070 -0.129 0.000 2.389 211 H HA 0.007 4.564 4.556 0.001 0.000 0.299 211 H C 2.046 177.284 175.328 -0.150 0.000 1.081 211 H CA 1.561 57.533 56.048 -0.127 0.000 1.345 211 H CB -0.531 29.194 29.762 -0.063 0.000 1.393 211 H HN 0.358 nan 8.280 nan 0.000 0.520 212 G N -0.040 108.622 108.800 -0.231 0.000 2.443 212 G HA2 -0.117 3.843 3.960 0.001 0.000 0.219 212 G HA3 -0.117 3.843 3.960 0.001 0.000 0.219 212 G C 1.760 176.443 174.900 -0.360 0.000 1.131 212 G CA 0.793 45.707 45.100 -0.311 0.000 0.775 212 G HN 0.467 nan 8.290 nan 0.000 0.547 213 I N -0.097 120.204 120.570 -0.448 0.000 2.429 213 I HA 0.056 4.226 4.170 0.001 0.000 0.247 213 I C 2.492 178.243 176.117 -0.611 0.000 1.099 213 I CA 0.337 61.210 61.300 -0.711 0.000 1.422 213 I CB -0.084 37.295 38.000 -1.036 0.000 1.112 213 I HN 0.075 nan 8.210 nan 0.000 0.430 214 L N 0.695 121.611 121.223 -0.512 0.000 2.191 214 L HA -0.165 4.175 4.340 0.001 0.000 0.212 214 L C 2.563 179.282 176.870 -0.252 0.000 1.103 214 L CA 1.344 55.935 54.840 -0.416 0.000 0.769 214 L CB -0.612 41.220 42.059 -0.378 0.000 0.908 214 L HN 0.338 nan 8.230 nan 0.000 0.438 215 S N -1.425 114.126 115.700 -0.250 0.000 2.547 215 S HA -0.109 4.361 4.470 0.001 0.000 0.235 215 S C 1.590 176.106 174.600 -0.140 0.000 0.980 215 S CA 0.462 58.548 58.200 -0.189 0.000 0.941 215 S CB -0.119 62.907 63.200 -0.290 0.000 0.763 215 S HN 0.425 nan 8.310 nan 0.000 0.532 216 Q N 0.113 119.823 119.800 -0.150 0.000 2.280 216 Q HA 0.294 4.634 4.340 0.001 0.000 0.201 216 Q C -0.307 175.692 176.000 -0.003 0.000 0.890 216 Q CA 0.024 55.790 55.803 -0.061 0.000 0.947 216 Q CB 0.191 28.905 28.738 -0.041 0.000 1.081 216 Q HN 0.579 nan 8.270 nan 0.000 0.502 217 C N -0.058 119.221 119.300 -0.034 0.000 2.379 217 C HA 0.545 5.005 4.460 0.001 0.000 0.323 217 C C 1.324 176.311 174.990 -0.006 0.000 1.262 217 C CA -0.503 58.520 59.018 0.007 0.000 1.581 217 C CB 1.638 29.383 27.740 0.009 0.000 2.221 217 C HN 0.274 nan 8.230 nan 0.000 0.497 218 S N 0.436 116.144 115.700 0.013 0.000 2.589 218 S HA 0.077 4.547 4.470 0.001 0.000 0.235 218 S C 0.779 175.388 174.600 0.015 0.000 1.051 218 S CA -0.075 58.129 58.200 0.007 0.000 0.978 218 S CB 0.083 63.287 63.200 0.008 0.000 0.929 218 S HN 0.760 nan 8.310 nan 0.000 0.523 219 K N 1.923 122.340 120.400 0.028 0.000 2.811 219 K HA 0.360 4.680 4.320 0.001 0.000 0.217 219 K C -0.720 175.904 176.600 0.040 0.000 1.115 219 K CA -0.029 56.276 56.287 0.031 0.000 1.179 219 K CB 0.084 32.603 32.500 0.033 0.000 0.994 219 K HN 0.241 nan 8.250 nan 0.000 0.464 220 L N 1.147 122.394 121.223 0.040 0.000 2.326 220 L HA 0.163 4.503 4.340 0.001 0.000 0.278 220 L C 1.105 178.000 176.870 0.041 0.000 1.092 220 L CA -0.035 54.837 54.840 0.053 0.000 0.810 220 L CB 1.214 43.307 42.059 0.056 0.000 1.153 220 L HN 0.278 nan 8.230 nan 0.000 0.439 221 Q N 0.886 120.712 119.800 0.045 0.000 2.280 221 Q HA 0.211 4.552 4.340 0.001 0.000 0.244 221 Q C -0.225 175.797 176.000 0.036 0.000 0.847 221 Q CA 0.034 55.856 55.803 0.033 0.000 0.945 221 Q CB 1.069 29.823 28.738 0.027 0.000 1.115 221 Q HN 0.477 nan 8.270 nan 0.000 0.513 222 N N 0.944 119.676 118.700 0.052 0.000 2.519 222 N HA 0.337 5.078 4.740 0.001 0.000 0.286 222 N C -2.157 173.407 175.510 0.090 0.000 1.079 222 N CA -0.269 52.815 53.050 0.057 0.000 0.878 222 N CB 1.940 40.456 38.487 0.048 0.000 1.375 222 N HN 0.011 nan 8.380 nan 0.000 0.514 223 L N 2.069 123.344 121.223 0.086 0.000 2.409 223 L HA 0.646 4.987 4.340 0.001 0.000 0.272 223 L C -0.955 175.982 176.870 0.111 0.000 0.980 223 L CA -0.261 54.653 54.840 0.123 0.000 0.826 223 L CB 1.936 44.044 42.059 0.081 0.000 1.268 223 L HN 0.373 nan 8.230 nan 0.000 0.407 224 S N 5.281 121.073 115.700 0.152 0.000 2.733 224 S HA 0.602 5.073 4.470 0.001 0.000 0.294 224 S C -0.222 174.472 174.600 0.156 0.000 1.149 224 S CA -0.516 57.754 58.200 0.117 0.000 1.034 224 S CB 0.607 63.853 63.200 0.077 0.000 1.015 224 S HN 0.721 nan 8.310 nan 0.000 0.486 225 L N 3.350 124.649 121.223 0.126 0.000 3.122 225 L HA 0.406 4.747 4.340 0.001 0.000 0.274 225 L C 0.832 177.764 176.870 0.102 0.000 1.222 225 L CA -0.261 54.659 54.840 0.133 0.000 1.028 225 L CB 0.158 42.273 42.059 0.092 0.000 1.386 225 L HN 0.685 nan 8.230 nan 0.000 0.578 226 E N 1.311 121.566 120.200 0.091 0.000 2.829 226 E HA -0.079 4.271 4.350 0.001 0.000 0.264 226 E C 1.385 178.034 176.600 0.081 0.000 0.922 226 E CA 1.197 57.648 56.400 0.085 0.000 0.960 226 E CB 0.368 30.110 29.700 0.069 0.000 0.918 226 E HN 0.425 nan 8.360 nan 0.000 0.497 227 G N 3.675 112.530 108.800 0.092 0.000 2.377 227 G HA2 -0.321 3.640 3.960 0.001 0.000 0.250 227 G HA3 -0.321 3.640 3.960 0.001 0.000 0.250 227 G C 0.400 175.362 174.900 0.103 0.000 1.039 227 G CA 0.393 45.547 45.100 0.090 0.000 0.625 227 G HN 0.506 nan 8.290 nan 0.000 0.526 228 L N 0.652 121.935 121.223 0.100 0.000 2.439 228 L HA 0.510 4.851 4.340 0.001 0.000 0.269 228 L C 1.038 177.976 176.870 0.114 0.000 1.179 228 L CA -0.722 54.178 54.840 0.100 0.000 0.828 228 L CB 0.656 42.772 42.059 0.094 0.000 1.106 228 L HN 0.275 nan 8.230 nan 0.000 0.467 229 R N 2.974 123.540 120.500 0.110 0.000 2.207 229 R HA 0.542 4.883 4.340 0.001 0.000 0.334 229 R C -0.906 175.455 176.300 0.101 0.000 1.013 229 R CA -0.090 56.082 56.100 0.120 0.000 0.858 229 R CB 0.171 30.544 30.300 0.121 0.000 1.094 229 R HN 0.535 nan 8.270 nan 0.000 0.457 230 L N 1.868 123.165 121.223 0.124 0.000 2.849 230 L HA 0.678 5.019 4.340 0.001 0.000 0.230 230 L C 0.245 177.173 176.870 0.097 0.000 1.589 230 L CA -0.976 53.914 54.840 0.083 0.000 1.664 230 L CB 0.637 42.712 42.059 0.027 0.000 2.392 230 L HN 0.854 nan 8.230 nan 0.000 0.586 231 S N -2.822 112.914 115.700 0.060 0.000 2.672 231 S HA 0.283 4.753 4.470 0.001 0.000 0.271 231 S C -0.359 174.266 174.600 0.041 0.000 1.171 231 S CA -0.679 57.553 58.200 0.054 0.000 0.817 231 S CB 1.507 64.690 63.200 -0.029 0.000 1.150 231 S HN 0.474 nan 8.310 nan 0.000 0.478 232 D N 1.348 121.775 120.400 0.046 0.000 2.103 232 D HA 0.158 4.798 4.640 0.001 0.000 0.199 232 D C -1.061 175.191 176.300 -0.079 0.000 0.978 232 D CA 1.128 55.152 54.000 0.040 0.000 0.829 232 D CB -1.570 39.269 40.800 0.066 0.000 0.981 232 D HN 0.431 nan 8.370 nan 0.000 0.464 233 P HA -0.134 nan 4.420 nan 0.000 0.216 233 P C 1.809 178.819 177.300 -0.483 0.000 1.154 233 P CA 0.832 63.747 63.100 -0.310 0.000 0.865 233 P CB 0.072 31.526 31.700 -0.410 0.000 0.789 234 I N -1.290 118.969 120.570 -0.519 0.000 2.315 234 I HA -0.173 3.997 4.170 0.001 0.000 0.248 234 I C 1.741 177.758 176.117 -0.167 0.000 1.117 234 I CA 1.394 62.498 61.300 -0.327 0.000 1.404 234 I CB -0.128 37.742 38.000 -0.217 0.000 1.071 234 I HN -0.202 nan 8.210 nan 0.000 0.419 235 V N 1.813 121.617 119.914 -0.182 0.000 2.379 235 V HA -0.228 3.893 4.120 0.001 0.000 0.245 235 V C 2.208 178.236 176.094 -0.110 0.000 1.044 235 V CA 1.859 64.039 62.300 -0.201 0.000 1.036 235 V CB -1.030 30.616 31.823 -0.295 0.000 0.664 235 V HN 0.476 nan 8.190 nan 0.000 0.453 236 N N 0.087 118.745 118.700 -0.069 0.000 2.104 236 N HA -0.159 4.582 4.740 0.001 0.000 0.190 236 N C 1.911 177.411 175.510 -0.018 0.000 1.024 236 N CA 2.017 55.048 53.050 -0.031 0.000 0.853 236 N CB -0.476 38.002 38.487 -0.015 0.000 1.008 236 N HN 0.413 nan 8.380 nan 0.000 0.424 237 T N 2.190 116.746 114.554 0.003 0.000 2.746 237 T HA 0.015 4.366 4.350 0.001 0.000 0.267 237 T C 2.085 176.778 174.700 -0.012 0.000 1.039 237 T CA 0.460 62.584 62.100 0.041 0.000 1.142 237 T CB -0.197 68.775 68.868 0.174 0.000 0.866 237 T HN 0.163 nan 8.240 nan 0.000 0.444 238 L N 0.956 122.152 121.223 -0.045 0.000 2.263 238 L HA -0.154 4.187 4.340 0.001 0.000 0.216 238 L C 2.781 179.626 176.870 -0.043 0.000 1.111 238 L CA 0.875 55.678 54.840 -0.063 0.000 0.773 238 L CB -0.657 41.346 42.059 -0.093 0.000 0.906 238 L HN 0.238 nan 8.230 nan 0.000 0.439 239 A N -0.215 122.584 122.820 -0.035 0.000 2.234 239 A HA -0.197 4.124 4.320 0.001 0.000 0.216 239 A C 2.229 179.804 177.584 -0.015 0.000 1.167 239 A CA 1.302 53.326 52.037 -0.023 0.000 0.698 239 A CB -0.341 18.647 19.000 -0.019 0.000 0.779 239 A HN 0.398 nan 8.150 nan 0.000 0.475 240 K N 0.099 120.490 120.400 -0.016 0.000 2.001 240 K HA -0.095 4.225 4.320 0.001 0.000 0.208 240 K C -0.022 176.573 176.600 -0.008 0.000 1.048 240 K CA 1.132 57.412 56.287 -0.011 0.000 0.932 240 K CB -0.272 32.219 32.500 -0.015 0.000 0.715 240 K HN 0.496 nan 8.250 nan 0.000 0.437 241 N N 1.700 120.394 118.700 -0.010 0.000 2.484 241 N HA -0.025 4.715 4.740 0.001 0.000 0.295 241 N C 0.141 175.652 175.510 0.001 0.000 1.240 241 N CA -0.060 52.988 53.050 -0.002 0.000 1.085 241 N CB 0.460 38.946 38.487 -0.002 0.000 1.465 241 N HN 0.048 nan 8.380 nan 0.000 0.496 242 S N 0.955 116.657 115.700 0.003 0.000 2.399 242 S HA -0.085 4.386 4.470 0.001 0.000 0.231 242 S C 0.966 175.571 174.600 0.008 0.000 1.022 242 S CA 0.720 58.923 58.200 0.005 0.000 0.983 242 S CB 0.017 63.220 63.200 0.005 0.000 0.803 242 S HN 0.602 nan 8.310 nan 0.000 0.480 243 N N 1.552 120.257 118.700 0.009 0.000 2.389 243 N HA 0.242 4.983 4.740 0.001 0.000 0.237 243 N C -0.494 175.023 175.510 0.013 0.000 1.148 243 N CA 0.035 53.092 53.050 0.011 0.000 0.854 243 N CB -0.056 38.438 38.487 0.011 0.000 1.115 243 N HN 0.386 nan 8.380 nan 0.000 0.492 244 L N 0.543 121.774 121.223 0.013 0.000 2.453 244 L HA 0.038 4.378 4.340 0.001 0.000 0.272 244 L C 1.406 178.286 176.870 0.016 0.000 1.182 244 L CA -0.124 54.726 54.840 0.017 0.000 0.858 244 L CB 1.100 43.169 42.059 0.015 0.000 1.120 244 L HN -0.060 nan 8.230 nan 0.000 0.474 245 V N 3.013 122.937 119.914 0.017 0.000 2.627 245 V HA 0.127 4.247 4.120 0.001 0.000 0.239 245 V C 0.732 176.834 176.094 0.013 0.000 1.077 245 V CA 0.606 62.913 62.300 0.012 0.000 1.103 245 V CB 0.042 31.870 31.823 0.009 0.000 0.802 245 V HN 0.666 nan 8.190 nan 0.000 0.482 246 R N 0.598 121.109 120.500 0.017 0.000 2.437 246 R HA 0.634 4.974 4.340 0.001 0.000 0.310 246 R C -1.572 174.747 176.300 0.032 0.000 0.955 246 R CA -0.517 55.595 56.100 0.019 0.000 0.851 246 R CB 2.143 32.452 30.300 0.014 0.000 1.161 246 R HN 0.152 nan 8.270 nan 0.000 0.446 247 L N 2.863 124.108 121.223 0.036 0.000 2.409 247 L HA 0.463 4.804 4.340 0.001 0.000 0.272 247 L C -1.387 175.518 176.870 0.058 0.000 0.980 247 L CA -0.492 54.375 54.840 0.045 0.000 0.826 247 L CB 1.825 43.908 42.059 0.039 0.000 1.268 247 L HN 0.474 nan 8.230 nan 0.000 0.407 248 N N 5.191 123.929 118.700 0.064 0.000 2.442 248 N HA 0.442 5.182 4.740 0.001 0.000 0.274 248 N C -0.602 174.959 175.510 0.084 0.000 1.002 248 N CA -0.298 52.797 53.050 0.076 0.000 0.910 248 N CB 1.280 39.809 38.487 0.070 0.000 1.244 248 N HN 0.796 nan 8.380 nan 0.000 0.492 249 L N 1.359 122.645 121.223 0.105 0.000 3.135 249 L HA 0.202 4.543 4.340 0.001 0.000 0.279 249 L C 0.584 177.545 176.870 0.152 0.000 1.200 249 L CA -0.196 54.714 54.840 0.117 0.000 1.016 249 L CB 0.211 42.341 42.059 0.119 0.000 1.391 249 L HN 0.466 nan 8.230 nan 0.000 0.588 250 S N -0.018 115.771 115.700 0.148 0.000 2.558 250 S HA 0.244 4.715 4.470 0.001 0.000 0.291 250 S C 1.426 176.115 174.600 0.149 0.000 1.306 250 S CA 0.514 58.813 58.200 0.166 0.000 1.056 250 S CB 1.044 64.349 63.200 0.175 0.000 0.836 250 S HN 0.569 nan 8.310 nan 0.000 0.504 251 G N 1.183 110.081 108.800 0.165 0.000 2.184 251 G HA2 -0.283 3.678 3.960 0.001 0.000 0.264 251 G HA3 -0.283 3.678 3.960 0.001 0.000 0.264 251 G C 0.396 175.384 174.900 0.148 0.000 0.975 251 G CA 0.090 45.292 45.100 0.170 0.000 0.642 251 G HN 1.033 nan 8.290 nan 0.000 0.536 252 C N 1.031 120.407 119.300 0.126 0.000 2.580 252 C HA 0.832 5.292 4.460 0.001 0.000 0.371 252 C C 1.058 176.074 174.990 0.043 0.000 1.308 252 C CA 0.585 59.695 59.018 0.154 0.000 2.428 252 C CB 1.033 28.910 27.740 0.228 0.000 2.529 252 C HN 1.429 nan 8.230 nan 0.000 0.657 253 S N -0.751 114.994 115.700 0.075 0.000 2.636 253 S HA 0.696 5.167 4.470 0.001 0.000 0.268 253 S C -0.214 174.409 174.600 0.037 0.000 1.159 253 S CA 0.302 58.360 58.200 -0.237 0.000 0.815 253 S CB 0.908 63.643 63.200 -0.774 0.000 1.130 253 S HN 2.450 nan 8.310 nan 0.000 0.471 254 G N 0.132 108.873 108.800 -0.099 0.000 2.134 254 G HA2 0.021 3.982 3.960 0.001 0.000 0.209 254 G HA3 0.021 3.982 3.960 0.001 0.000 0.209 254 G C -0.365 174.652 174.900 0.194 0.000 0.993 254 G CA 0.263 45.402 45.100 0.064 0.000 0.669 254 G HN 1.909 nan 8.290 nan 0.000 0.519 255 F N -0.344 119.631 119.950 0.041 0.000 2.626 255 F HA 0.883 5.411 4.527 0.002 0.000 0.311 255 F C 0.134 176.050 175.800 0.193 0.000 1.088 255 F CA -1.221 56.832 58.000 0.089 0.000 0.949 255 F CB 0.754 39.794 39.000 0.067 0.000 1.322 255 F HN 0.117 nan 8.300 nan 0.000 0.461 256 S N 0.423 116.304 115.700 0.302 0.000 2.632 256 S HA 0.178 4.649 4.470 0.001 0.000 0.267 256 S C 0.970 175.529 174.600 -0.067 0.000 1.276 256 S CA -0.249 58.043 58.200 0.153 0.000 0.998 256 S CB 1.050 64.396 63.200 0.243 0.000 0.953 256 S HN 0.822 nan 8.310 nan 0.000 0.547 257 E N 0.483 120.223 120.200 -0.767 0.000 2.204 257 E HA -0.189 4.161 4.350 0.001 0.000 0.195 257 E C 0.933 177.146 176.600 -0.646 0.000 0.990 257 E CA 1.321 57.087 56.400 -1.057 0.000 0.821 257 E CB -0.556 28.287 29.700 -1.430 0.000 0.750 257 E HN 0.695 nan 8.360 nan 0.000 0.477 258 F N 1.883 121.730 119.950 -0.172 0.000 2.149 258 F HA 0.105 4.632 4.527 0.001 0.000 0.294 258 F C 2.801 178.562 175.800 -0.065 0.000 1.095 258 F CA 0.651 58.581 58.000 -0.117 0.000 1.276 258 F CB -0.521 38.426 39.000 -0.087 0.000 1.023 258 F HN 0.052 nan 8.300 nan 0.000 0.480 259 A N 0.520 123.458 122.820 0.197 0.000 1.883 259 A HA -0.191 4.130 4.320 0.001 0.000 0.217 259 A C 2.117 179.757 177.584 0.094 0.000 1.186 259 A CA 1.668 53.789 52.037 0.140 0.000 0.624 259 A CB -1.141 17.976 19.000 0.195 0.000 0.822 259 A HN 0.352 nan 8.150 nan 0.000 0.444 260 L N -0.059 121.265 121.223 0.169 0.000 2.013 260 L HA -0.256 4.084 4.340 0.001 0.000 0.212 260 L C 2.568 179.434 176.870 -0.007 0.000 1.073 260 L CA 2.797 57.723 54.840 0.144 0.000 0.753 260 L CB -0.851 41.326 42.059 0.197 0.000 0.890 260 L HN 0.647 nan 8.230 nan 0.000 0.432 261 Q N -1.424 118.314 119.800 -0.103 0.000 2.020 261 Q HA -0.249 4.091 4.340 0.001 0.000 0.202 261 Q C 2.184 178.084 176.000 -0.166 0.000 0.982 261 Q CA 2.554 58.208 55.803 -0.247 0.000 0.838 261 Q CB -0.332 28.172 28.738 -0.390 0.000 0.899 261 Q HN 0.643 nan 8.270 nan 0.000 0.423 262 T N -0.196 114.309 114.554 -0.081 0.000 2.849 262 T HA -0.164 4.186 4.350 0.001 0.000 0.270 262 T C 1.694 176.371 174.700 -0.038 0.000 1.066 262 T CA 1.246 63.316 62.100 -0.051 0.000 1.130 262 T CB -0.160 68.698 68.868 -0.017 0.000 0.864 262 T HN 0.304 nan 8.240 nan 0.000 0.481 263 L N 0.144 121.347 121.223 -0.034 0.000 2.102 263 L HA 0.378 4.719 4.340 0.001 0.000 0.202 263 L C 2.300 179.164 176.870 -0.011 0.000 1.076 263 L CA 1.398 56.220 54.840 -0.029 0.000 0.761 263 L CB -0.644 41.384 42.059 -0.050 0.000 0.921 263 L HN 0.307 nan 8.230 nan 0.000 0.444 264 L N -1.002 120.221 121.223 0.000 0.000 2.093 264 L HA -0.135 4.206 4.340 0.001 0.000 0.208 264 L C 2.429 179.322 176.870 0.039 0.000 1.085 264 L CA 1.136 55.995 54.840 0.032 0.000 0.755 264 L CB -0.676 41.420 42.059 0.063 0.000 0.904 264 L HN 0.206 nan 8.230 nan 0.000 0.435 265 S N -0.883 114.828 115.700 0.018 0.000 2.400 265 S HA -0.200 4.270 4.470 0.001 0.000 0.232 265 S C 2.155 176.770 174.600 0.025 0.000 1.025 265 S CA 1.685 59.905 58.200 0.034 0.000 0.993 265 S CB -0.164 63.028 63.200 -0.013 0.000 0.808 265 S HN 0.390 nan 8.310 nan 0.000 0.478 266 S N -0.485 115.221 115.700 0.009 0.000 2.470 266 S HA 0.026 4.497 4.470 0.001 0.000 0.225 266 S C 0.742 175.348 174.600 0.011 0.000 1.006 266 S CA 0.040 58.245 58.200 0.007 0.000 0.934 266 S CB -0.184 63.015 63.200 -0.002 0.000 0.778 266 S HN 0.538 nan 8.310 nan 0.000 0.517 267 C N 3.464 122.772 119.300 0.015 0.000 2.379 267 C HA 0.389 4.850 4.460 0.001 0.000 0.476 267 C C 1.680 176.683 174.990 0.021 0.000 1.068 267 C CA -0.583 58.445 59.018 0.016 0.000 1.406 267 C CB -1.419 26.330 27.740 0.016 0.000 1.496 267 C HN 0.646 nan 8.230 nan 0.000 0.551 268 S N 0.822 116.533 115.700 0.019 0.000 2.607 268 S HA -0.085 4.386 4.470 0.001 0.000 0.224 268 S C 1.294 175.903 174.600 0.014 0.000 0.969 268 S CA 0.080 58.291 58.200 0.019 0.000 0.927 268 S CB -0.298 62.913 63.200 0.018 0.000 0.772 268 S HN 0.912 nan 8.310 nan 0.000 0.533 269 R N -0.109 120.398 120.500 0.012 0.000 2.596 269 R HA 0.445 4.786 4.340 0.001 0.000 0.369 269 R C -0.304 176.002 176.300 0.009 0.000 1.042 269 R CA -0.675 55.430 56.100 0.008 0.000 1.120 269 R CB -0.354 29.950 30.300 0.006 0.000 1.353 269 R HN 0.218 nan 8.270 nan 0.000 0.564 270 L N 2.266 123.498 121.223 0.014 0.000 2.513 270 L HA 0.053 4.394 4.340 0.001 0.000 0.272 270 L C 0.703 177.581 176.870 0.013 0.000 1.187 270 L CA 0.815 55.665 54.840 0.017 0.000 0.895 270 L CB 1.155 43.229 42.059 0.024 0.000 1.147 270 L HN 0.228 nan 8.230 nan 0.000 0.483 271 D N 1.965 122.370 120.400 0.009 0.000 2.414 271 D HA 0.030 4.670 4.640 0.001 0.000 0.237 271 D C -0.321 175.981 176.300 0.004 0.000 0.975 271 D CA 0.854 54.855 54.000 0.002 0.000 0.917 271 D CB 0.426 41.222 40.800 -0.007 0.000 1.061 271 D HN 0.711 nan 8.370 nan 0.000 0.480 272 E N 0.075 120.277 120.200 0.003 0.000 2.256 272 E HA 0.465 4.815 4.350 0.001 0.000 0.268 272 E C -1.458 175.157 176.600 0.025 0.000 0.877 272 E CA -1.073 55.330 56.400 0.004 0.000 0.757 272 E CB 2.309 31.991 29.700 -0.030 0.000 1.183 272 E HN 0.087 nan 8.360 nan 0.000 0.418 273 L N 2.440 123.690 121.223 0.044 0.000 2.362 273 L HA 0.476 4.816 4.340 0.001 0.000 0.275 273 L C -1.450 175.471 176.870 0.085 0.000 0.998 273 L CA -0.422 54.457 54.840 0.066 0.000 0.820 273 L CB 1.855 43.961 42.059 0.077 0.000 1.270 273 L HN 0.788 nan 8.230 nan 0.000 0.415 274 N N 4.605 123.362 118.700 0.095 0.000 2.626 274 N HA 0.331 5.072 4.740 0.001 0.000 0.242 274 N C -1.118 174.483 175.510 0.152 0.000 1.005 274 N CA -0.477 52.642 53.050 0.116 0.000 0.905 274 N CB 0.828 39.374 38.487 0.099 0.000 1.128 274 N HN 0.665 nan 8.380 nan 0.000 0.512 275 L N 3.802 125.140 121.223 0.192 0.000 3.030 275 L HA 0.329 4.670 4.340 0.001 0.000 0.252 275 L C -0.376 176.687 176.870 0.321 0.000 1.316 275 L CA -0.308 54.691 54.840 0.265 0.000 0.975 275 L CB 0.007 42.243 42.059 0.295 0.000 1.357 275 L HN 0.430 nan 8.230 nan 0.000 0.534 276 S N -1.896 113.934 115.700 0.218 0.000 2.578 276 S HA 0.480 4.950 4.470 0.001 0.000 0.283 276 S C -0.319 174.338 174.600 0.095 0.000 1.195 276 S CA -0.425 57.826 58.200 0.085 0.000 1.050 276 S CB 0.333 63.624 63.200 0.152 0.000 1.012 276 S HN 0.414 nan 8.310 nan 0.000 0.511 277 W N -0.100 120.982 121.300 -0.363 0.000 5.770 277 W HA -0.204 4.456 4.660 0.000 0.000 0.389 277 W C -0.302 176.097 176.519 -0.200 0.000 1.469 277 W CA -0.538 56.617 57.345 -0.317 0.000 0.975 277 W CB -2.410 26.961 29.460 -0.148 0.000 2.622 277 W HN 0.680 nan 8.180 nan 0.000 1.500 278 C N 2.454 121.628 119.300 -0.210 0.000 2.262 278 C HA 0.147 4.608 4.460 0.001 0.000 0.413 278 C C 2.284 176.850 174.990 -0.706 0.000 1.019 278 C CA -0.291 58.383 59.018 -0.573 0.000 1.320 278 C CB -2.301 24.790 27.740 -1.081 0.000 1.657 278 C HN 0.471 nan 8.230 nan 0.000 0.510 279 F N 1.007 120.841 119.950 -0.194 0.000 2.147 279 F HA -0.213 4.315 4.527 0.001 0.000 0.301 279 F C 1.630 177.347 175.800 -0.137 0.000 1.084 279 F CA 2.055 60.001 58.000 -0.090 0.000 1.268 279 F CB -0.784 38.216 39.000 0.000 0.000 1.009 279 F HN 0.404 nan 8.300 nan 0.000 0.486 280 D N 0.214 119.995 120.400 -1.032 0.000 2.354 280 D HA -0.119 4.521 4.640 0.001 0.000 0.216 280 D C 0.355 176.440 176.300 -0.357 0.000 0.970 280 D CA 0.984 54.572 54.000 -0.685 0.000 0.905 280 D CB -0.274 39.966 40.800 -0.934 0.000 0.903 280 D HN 0.354 nan 8.370 nan 0.000 0.508 281 F N -1.259 118.397 119.950 -0.490 0.000 2.579 281 F HA 0.617 5.145 4.527 0.001 0.000 0.324 281 F C 0.355 175.983 175.800 -0.286 0.000 1.058 281 F CA -1.421 56.184 58.000 -0.658 0.000 0.944 281 F CB 0.245 38.218 39.000 -1.712 0.000 1.245 281 F HN -0.259 nan 8.300 nan 0.000 0.477 282 T N -2.097 112.539 114.554 0.136 0.000 2.888 282 T HA 0.337 4.688 4.350 0.001 0.000 0.283 282 T C 0.715 175.429 174.700 0.024 0.000 1.013 282 T CA -0.277 61.896 62.100 0.122 0.000 0.938 282 T CB 0.747 69.677 68.868 0.104 0.000 1.298 282 T HN 0.727 nan 8.240 nan 0.000 0.580 283 E N 0.259 120.452 120.200 -0.013 0.000 2.118 283 E HA -0.164 4.187 4.350 0.001 0.000 0.195 283 E C 2.170 178.680 176.600 -0.149 0.000 0.992 283 E CA 1.119 57.474 56.400 -0.076 0.000 0.804 283 E CB -0.151 29.521 29.700 -0.046 0.000 0.741 283 E HN 0.563 nan 8.360 nan 0.000 0.458 284 K N 0.021 120.327 120.400 -0.158 0.000 2.020 284 K HA -0.226 4.094 4.320 0.001 0.000 0.212 284 K C 2.042 178.379 176.600 -0.438 0.000 1.050 284 K CA 1.884 57.993 56.287 -0.297 0.000 0.929 284 K CB -0.314 31.962 32.500 -0.375 0.000 0.714 284 K HN 0.257 nan 8.250 nan 0.000 0.443 285 H N 0.104 118.841 119.070 -0.555 0.000 2.270 285 H HA -0.095 4.462 4.556 0.001 0.000 0.299 285 H C 2.199 177.073 175.328 -0.757 0.000 1.077 285 H CA 1.496 57.037 56.048 -0.845 0.000 1.294 285 H CB -0.675 28.057 29.762 -1.715 0.000 1.371 285 H HN -0.107 nan 8.280 nan 0.000 0.491 286 V N 0.974 120.527 119.914 -0.602 0.000 2.278 286 V HA -0.366 3.755 4.120 0.001 0.000 0.251 286 V C 2.258 178.207 176.094 -0.243 0.000 1.062 286 V CA 2.253 64.300 62.300 -0.422 0.000 1.038 286 V CB -0.653 30.983 31.823 -0.312 0.000 0.646 286 V HN 0.475 nan 8.190 nan 0.000 0.447 287 Q N -0.832 118.844 119.800 -0.206 0.000 2.050 287 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 287 Q C 2.351 178.286 176.000 -0.109 0.000 0.980 287 Q CA 1.926 57.647 55.803 -0.136 0.000 0.840 287 Q CB -0.365 28.299 28.738 -0.122 0.000 0.898 287 Q HN 0.552 nan 8.270 nan 0.000 0.424 288 V N 1.055 120.885 119.914 -0.140 0.000 2.332 288 V HA -0.347 3.773 4.120 0.001 0.000 0.248 288 V C 2.243 178.370 176.094 0.056 0.000 1.055 288 V CA 1.826 64.120 62.300 -0.011 0.000 1.038 288 V CB -1.110 30.612 31.823 -0.168 0.000 0.651 288 V HN 0.452 nan 8.190 nan 0.000 0.450 289 A N 0.769 123.547 122.820 -0.070 0.000 1.842 289 A HA -0.233 4.088 4.320 0.001 0.000 0.217 289 A C 2.365 179.951 177.584 0.004 0.000 1.206 289 A CA 3.005 55.030 52.037 -0.020 0.000 0.630 289 A CB -1.111 17.854 19.000 -0.059 0.000 0.839 289 A HN 0.777 nan 8.150 nan 0.000 0.447 290 V N -2.694 117.200 119.914 -0.032 0.000 2.867 290 V HA 0.045 4.165 4.120 0.001 0.000 0.260 290 V C 2.329 178.374 176.094 -0.081 0.000 1.099 290 V CA 1.877 64.155 62.300 -0.037 0.000 1.122 290 V CB -1.379 30.418 31.823 -0.043 0.000 0.708 290 V HN 0.604 nan 8.190 nan 0.000 0.490 291 A N -0.152 122.596 122.820 -0.121 0.000 2.021 291 A HA 0.066 4.386 4.320 0.001 0.000 0.216 291 A C 1.690 178.926 177.584 -0.579 0.000 1.163 291 A CA 1.297 53.132 52.037 -0.337 0.000 0.676 291 A CB -0.493 18.273 19.000 -0.390 0.000 0.818 291 A HN 0.764 nan 8.150 nan 0.000 0.453 292 H N -1.765 117.287 119.070 -0.030 0.000 2.916 292 H HA 0.349 4.906 4.556 0.001 0.000 0.262 292 H C -0.419 174.906 175.328 -0.004 0.000 1.178 292 H CA -0.415 55.623 56.048 -0.017 0.000 1.090 292 H CB 0.398 30.148 29.762 -0.020 0.000 1.657 292 H HN 0.143 nan 8.280 nan 0.000 0.601 293 V N 2.426 122.381 119.914 0.067 0.000 2.572 293 V HA 0.071 4.191 4.120 0.001 0.000 0.291 293 V C 0.818 176.935 176.094 0.039 0.000 1.039 293 V CA -0.538 61.797 62.300 0.058 0.000 1.055 293 V CB 1.024 32.877 31.823 0.050 0.000 0.969 293 V HN 0.532 nan 8.190 nan 0.000 0.482 294 S N 2.921 118.644 115.700 0.039 0.000 2.573 294 S HA 0.094 4.565 4.470 0.001 0.000 0.277 294 S C 0.882 175.493 174.600 0.018 0.000 1.346 294 S CA -0.308 57.908 58.200 0.026 0.000 1.034 294 S CB 0.503 63.718 63.200 0.025 0.000 0.879 294 S HN 0.761 nan 8.310 nan 0.000 0.528 295 E N 1.075 121.282 120.200 0.011 0.000 2.160 295 E HA -0.151 4.200 4.350 0.001 0.000 0.195 295 E C 1.994 178.597 176.600 0.005 0.000 0.991 295 E CA 1.578 57.983 56.400 0.008 0.000 0.810 295 E CB -0.730 28.972 29.700 0.003 0.000 0.742 295 E HN 0.986 nan 8.360 nan 0.000 0.466 296 T N 0.208 114.765 114.554 0.004 0.000 2.918 296 T HA -0.132 4.218 4.350 0.001 0.000 0.271 296 T C 1.079 175.780 174.700 0.002 0.000 1.104 296 T CA 0.305 62.404 62.100 -0.002 0.000 1.114 296 T CB -0.179 68.690 68.868 0.001 0.000 0.855 296 T HN -0.042 nan 8.240 nan 0.000 0.518 297 I N 3.767 124.345 120.570 0.014 0.000 2.752 297 I HA 0.019 4.190 4.170 0.001 0.000 0.289 297 I C 1.764 177.898 176.117 0.029 0.000 1.197 297 I CA 0.713 62.028 61.300 0.024 0.000 1.432 297 I CB 0.767 38.789 38.000 0.037 0.000 1.359 297 I HN 0.479 nan 8.210 nan 0.000 0.571 298 T N 3.188 117.760 114.554 0.030 0.000 2.987 298 T HA 0.193 4.543 4.350 0.001 0.000 0.248 298 T C 0.538 175.287 174.700 0.082 0.000 0.997 298 T CA -0.201 61.928 62.100 0.049 0.000 1.013 298 T CB 0.463 69.348 68.868 0.027 0.000 1.077 298 T HN 0.567 nan 8.240 nan 0.000 0.483 299 Q N 1.013 120.840 119.800 0.044 0.000 2.325 299 Q HA 0.721 5.062 4.340 0.001 0.000 0.270 299 Q C -2.006 174.032 176.000 0.063 0.000 1.020 299 Q CA -0.850 54.981 55.803 0.047 0.000 0.785 299 Q CB 2.772 31.450 28.738 -0.100 0.000 1.259 299 Q HN 0.297 nan 8.270 nan 0.000 0.452 300 L N 2.613 123.898 121.223 0.103 0.000 2.422 300 L HA 0.607 4.947 4.340 0.001 0.000 0.264 300 L C -1.759 175.183 176.870 0.120 0.000 0.984 300 L CA -0.356 54.546 54.840 0.104 0.000 0.819 300 L CB 2.232 44.355 42.059 0.106 0.000 1.330 300 L HN 0.544 nan 8.230 nan 0.000 0.410 301 N N 4.487 123.261 118.700 0.123 0.000 2.617 301 N HA 0.367 5.108 4.740 0.001 0.000 0.263 301 N C -1.544 174.057 175.510 0.151 0.000 1.074 301 N CA -0.212 52.916 53.050 0.130 0.000 0.841 301 N CB 0.675 39.235 38.487 0.122 0.000 1.221 301 N HN 0.724 nan 8.380 nan 0.000 0.529 302 L N 2.200 123.517 121.223 0.156 0.000 3.047 302 L HA 0.317 4.657 4.340 0.001 0.000 0.242 302 L C 0.152 177.079 176.870 0.095 0.000 1.315 302 L CA -0.359 54.623 54.840 0.237 0.000 1.042 302 L CB -0.089 42.129 42.059 0.265 0.000 1.420 302 L HN 0.458 nan 8.230 nan 0.000 0.517 303 S N -1.523 114.100 115.700 -0.128 0.000 2.646 303 S HA 0.712 5.183 4.470 0.001 0.000 0.276 303 S C 1.065 174.851 174.600 -1.358 0.000 1.222 303 S CA 0.167 58.114 58.200 -0.422 0.000 1.014 303 S CB 1.921 65.041 63.200 -0.133 0.000 0.991 303 S HN 0.553 nan 8.310 nan 0.000 0.533 304 G N -0.005 107.841 108.800 -1.589 0.000 2.179 304 G HA2 -0.204 3.757 3.960 0.001 0.000 0.220 304 G HA3 -0.204 3.757 3.960 0.001 0.000 0.220 304 G C -0.325 173.705 174.900 -1.449 0.000 0.990 304 G CA -0.323 43.182 45.100 -2.658 0.000 0.646 304 G HN 0.767 nan 8.290 nan 0.000 0.517 305 Y N 1.150 121.176 120.300 -0.457 0.000 2.880 305 Y HA 0.566 5.116 4.550 0.001 0.000 0.329 305 Y C 1.805 177.645 175.900 -0.099 0.000 1.156 305 Y CA -0.893 57.096 58.100 -0.186 0.000 1.348 305 Y CB 0.539 38.964 38.460 -0.058 0.000 1.280 305 Y HN 0.077 nan 8.280 nan 0.000 0.516 306 R N 1.604 122.104 120.500 0.000 0.000 2.103 306 R HA -0.214 4.127 4.340 0.001 0.000 0.234 306 R C 1.725 178.076 176.300 0.085 0.000 1.132 306 R CA 2.128 58.260 56.100 0.053 0.000 0.925 306 R CB -0.068 30.278 30.300 0.076 0.000 0.842 306 R HN 0.454 nan 8.270 nan 0.000 0.430 307 K N -0.678 119.777 120.400 0.092 0.000 2.358 307 K HA 0.168 4.488 4.320 0.001 0.000 0.197 307 K C 0.513 177.161 176.600 0.079 0.000 1.025 307 K CA 0.668 57.004 56.287 0.080 0.000 1.104 307 K CB 0.215 32.756 32.500 0.069 0.000 0.855 307 K HN 0.071 nan 8.250 nan 0.000 0.531 308 N N 0.367 119.130 118.700 0.104 0.000 2.236 308 N HA 0.075 4.815 4.740 0.001 0.000 0.196 308 N C -0.812 174.725 175.510 0.044 0.000 1.114 308 N CA -0.052 53.041 53.050 0.073 0.000 0.859 308 N CB 0.531 39.069 38.487 0.086 0.000 0.982 308 N HN 0.165 nan 8.380 nan 0.000 0.493 309 L N 1.458 122.727 121.223 0.077 0.000 2.333 309 L HA 0.384 4.724 4.340 0.001 0.000 0.280 309 L C -0.762 176.139 176.870 0.051 0.000 1.004 309 L CA -0.337 54.538 54.840 0.058 0.000 0.820 309 L CB 1.584 43.712 42.059 0.114 0.000 1.247 309 L HN -0.089 nan 8.230 nan 0.000 0.416 310 Q N 2.621 122.437 119.800 0.027 0.000 2.496 310 Q HA 0.320 4.661 4.340 0.001 0.000 0.286 310 Q C 0.146 176.154 176.000 0.013 0.000 1.103 310 Q CA -0.838 54.980 55.803 0.025 0.000 0.813 310 Q CB 2.475 31.221 28.738 0.014 0.000 1.444 310 Q HN 0.606 nan 8.270 nan 0.000 0.443 311 K N 0.581 120.989 120.400 0.013 0.000 2.052 311 K HA -0.299 4.022 4.320 0.001 0.000 0.215 311 K C 1.903 178.490 176.600 -0.022 0.000 1.053 311 K CA 2.703 58.989 56.287 -0.002 0.000 0.934 311 K CB -0.276 32.225 32.500 0.001 0.000 0.717 311 K HN 0.676 nan 8.250 nan 0.000 0.450 312 S N 0.777 116.466 115.700 -0.018 0.000 2.380 312 S HA -0.231 4.240 4.470 0.001 0.000 0.229 312 S C 1.538 176.118 174.600 -0.034 0.000 1.043 312 S CA 1.776 59.960 58.200 -0.026 0.000 1.038 312 S CB -0.613 62.573 63.200 -0.023 0.000 0.872 312 S HN 0.384 nan 8.310 nan 0.000 0.456 313 D N 1.427 121.810 120.400 -0.029 0.000 2.144 313 D HA 0.000 4.641 4.640 0.001 0.000 0.200 313 D C 1.960 178.239 176.300 -0.035 0.000 0.978 313 D CA 1.001 54.981 54.000 -0.033 0.000 0.833 313 D CB -0.355 40.429 40.800 -0.026 0.000 0.961 313 D HN 0.422 nan 8.370 nan 0.000 0.470 314 L N 0.780 121.979 121.223 -0.040 0.000 2.093 314 L HA -0.146 4.195 4.340 0.001 0.000 0.208 314 L C 2.295 179.107 176.870 -0.097 0.000 1.085 314 L CA 0.916 55.711 54.840 -0.075 0.000 0.755 314 L CB -0.044 41.940 42.059 -0.124 0.000 0.904 314 L HN -0.130 nan 8.230 nan 0.000 0.435 315 S N -0.588 115.064 115.700 -0.080 0.000 2.351 315 S HA -0.220 4.251 4.470 0.001 0.000 0.220 315 S C 1.802 176.370 174.600 -0.053 0.000 1.035 315 S CA 2.000 60.159 58.200 -0.067 0.000 1.031 315 S CB -0.612 62.559 63.200 -0.048 0.000 0.928 315 S HN 0.549 nan 8.310 nan 0.000 0.433 316 T N 3.181 117.706 114.554 -0.048 0.000 2.607 316 T HA -0.113 4.238 4.350 0.001 0.000 0.267 316 T C 1.775 176.449 174.700 -0.044 0.000 1.049 316 T CA 1.400 63.471 62.100 -0.049 0.000 1.162 316 T CB -0.719 68.114 68.868 -0.057 0.000 0.863 316 T HN 0.254 nan 8.240 nan 0.000 0.424 317 L N 1.069 122.269 121.223 -0.039 0.000 2.021 317 L HA -0.198 4.143 4.340 0.001 0.000 0.215 317 L C 2.466 179.328 176.870 -0.013 0.000 1.074 317 L CA 1.647 56.474 54.840 -0.021 0.000 0.760 317 L CB -0.447 41.608 42.059 -0.006 0.000 0.889 317 L HN 0.145 nan 8.230 nan 0.000 0.433 318 V N -0.122 119.775 119.914 -0.028 0.000 2.343 318 V HA -0.291 3.830 4.120 0.001 0.000 0.247 318 V C 2.677 178.770 176.094 -0.002 0.000 1.051 318 V CA 2.140 64.430 62.300 -0.017 0.000 1.036 318 V CB -0.820 30.970 31.823 -0.055 0.000 0.654 318 V HN 0.527 nan 8.190 nan 0.000 0.451 319 R N 0.294 120.786 120.500 -0.013 0.000 2.083 319 R HA -0.165 4.176 4.340 0.001 0.000 0.237 319 R C 2.489 178.788 176.300 -0.003 0.000 1.137 319 R CA 1.784 57.879 56.100 -0.007 0.000 0.951 319 R CB -0.152 30.137 30.300 -0.019 0.000 0.851 319 R HN 0.429 nan 8.270 nan 0.000 0.434 320 R N -1.037 119.456 120.500 -0.012 0.000 2.161 320 R HA 0.063 4.403 4.340 0.001 0.000 0.213 320 R C 0.415 176.718 176.300 0.005 0.000 1.055 320 R CA 0.652 56.745 56.100 -0.012 0.000 0.996 320 R CB 0.349 30.629 30.300 -0.034 0.000 0.901 320 R HN 0.186 nan 8.270 nan 0.000 0.456 321 C N 2.286 121.596 119.300 0.017 0.000 2.717 321 C HA 0.269 4.730 4.460 0.001 0.000 0.306 321 C C -1.215 173.809 174.990 0.056 0.000 1.225 321 C CA -1.433 57.604 59.018 0.033 0.000 1.658 321 C CB 0.851 28.613 27.740 0.037 0.000 1.714 321 C HN 0.287 nan 8.230 nan 0.000 0.463 322 P HA -0.121 nan 4.420 nan 0.000 0.222 322 P C 0.725 178.105 177.300 0.133 0.000 1.147 322 P CA 1.418 64.580 63.100 0.104 0.000 0.790 322 P CB 0.255 32.011 31.700 0.092 0.000 0.780 323 N N -0.247 118.487 118.700 0.055 0.000 2.336 323 N HA 0.099 4.839 4.740 0.001 0.000 0.189 323 N C 0.777 176.323 175.510 0.061 0.000 1.113 323 N CA -0.060 52.987 53.050 -0.004 0.000 0.858 323 N CB 0.098 38.537 38.487 -0.080 0.000 0.970 323 N HN 0.263 nan 8.380 nan 0.000 0.471 324 L N 1.063 122.350 121.223 0.107 0.000 2.559 324 L HA -0.073 4.267 4.340 0.001 0.000 0.282 324 L C 1.392 178.364 176.870 0.170 0.000 1.232 324 L CA 0.012 54.929 54.840 0.129 0.000 0.885 324 L CB 0.730 42.869 42.059 0.133 0.000 1.131 324 L HN -0.107 nan 8.230 nan 0.000 0.498 325 V N 0.940 120.970 119.914 0.193 0.000 3.090 325 V HA 0.071 4.192 4.120 0.001 0.000 0.237 325 V C -0.139 176.105 176.094 0.250 0.000 1.209 325 V CA 0.236 62.683 62.300 0.244 0.000 1.209 325 V CB 0.109 32.103 31.823 0.284 0.000 0.971 325 V HN 0.666 nan 8.190 nan 0.000 0.477 326 H N 0.451 119.575 119.070 0.090 0.000 2.539 326 H HA 0.728 5.285 4.556 0.001 0.000 0.332 326 H C -1.033 174.342 175.328 0.078 0.000 1.031 326 H CA -0.491 55.604 56.048 0.079 0.000 1.206 326 H CB 1.696 31.459 29.762 0.001 0.000 1.446 326 H HN 0.110 nan 8.280 nan 0.000 0.496 327 L N 3.379 124.698 121.223 0.160 0.000 2.404 327 L HA 0.384 4.725 4.340 0.001 0.000 0.272 327 L C -1.242 175.692 176.870 0.106 0.000 0.980 327 L CA -0.491 54.435 54.840 0.143 0.000 0.836 327 L CB 1.449 43.607 42.059 0.164 0.000 1.238 327 L HN 0.572 nan 8.230 nan 0.000 0.408 328 D N 5.088 125.559 120.400 0.119 0.000 2.344 328 D HA 0.401 5.042 4.640 0.001 0.000 0.239 328 D C -0.465 175.894 176.300 0.099 0.000 1.064 328 D CA -0.089 53.968 54.000 0.096 0.000 0.829 328 D CB 1.413 42.278 40.800 0.108 0.000 1.129 328 D HN 0.660 nan 8.370 nan 0.000 0.506 329 L N 2.559 123.833 121.223 0.086 0.000 3.291 329 L HA 0.209 4.550 4.340 0.001 0.000 0.307 329 L C 0.399 177.299 176.870 0.049 0.000 1.303 329 L CA -0.412 54.482 54.840 0.090 0.000 0.949 329 L CB 0.672 42.826 42.059 0.158 0.000 1.375 329 L HN 0.137 nan 8.230 nan 0.000 0.596 330 S N 0.506 116.228 115.700 0.038 0.000 2.563 330 S HA -0.006 4.465 4.470 0.001 0.000 0.284 330 S C 0.636 175.230 174.600 -0.011 0.000 1.331 330 S CA 0.054 58.279 58.200 0.042 0.000 1.047 330 S CB 0.337 63.603 63.200 0.111 0.000 0.859 330 S HN 0.517 nan 8.310 nan 0.000 0.514 331 D N 0.121 120.529 120.400 0.014 0.000 3.012 331 D HA -0.131 4.509 4.640 0.001 0.000 0.222 331 D C -0.708 175.576 176.300 -0.026 0.000 1.167 331 D CA 0.793 54.799 54.000 0.011 0.000 0.854 331 D CB -1.439 39.361 40.800 0.000 0.000 1.107 331 D HN 0.436 nan 8.370 nan 0.000 0.421 332 S N 0.578 116.285 115.700 0.012 0.000 3.363 332 S HA 0.265 4.735 4.470 0.001 0.000 0.267 332 S C 1.538 176.190 174.600 0.085 0.000 1.288 332 S CA -0.535 57.696 58.200 0.052 0.000 0.948 332 S CB 1.270 64.521 63.200 0.085 0.000 1.397 332 S HN 0.113 nan 8.310 nan 0.000 0.493 333 V N 2.378 122.353 119.914 0.100 0.000 3.305 333 V HA -0.066 4.054 4.120 0.001 0.000 0.269 333 V C 1.793 177.953 176.094 0.110 0.000 1.157 333 V CA 1.155 63.537 62.300 0.136 0.000 1.157 333 V CB -0.597 31.335 31.823 0.182 0.000 0.772 333 V HN 0.723 nan 8.190 nan 0.000 0.498 334 M N -0.627 119.028 119.600 0.092 0.000 2.509 334 M HA 0.235 4.716 4.480 0.001 0.000 0.250 334 M C 0.611 176.956 176.300 0.075 0.000 1.132 334 M CA 0.613 55.958 55.300 0.075 0.000 1.080 334 M CB -0.271 32.367 32.600 0.064 0.000 1.408 334 M HN 0.218 nan 8.290 nan 0.000 0.484 335 L N 1.266 122.548 121.223 0.098 0.000 2.319 335 L HA 0.192 4.532 4.340 0.001 0.000 0.280 335 L C 0.320 177.257 176.870 0.112 0.000 1.099 335 L CA 0.122 55.035 54.840 0.122 0.000 0.828 335 L CB 0.471 42.638 42.059 0.180 0.000 1.150 335 L HN 0.100 nan 8.230 nan 0.000 0.442 336 K N 1.638 122.074 120.400 0.061 0.000 2.331 336 K HA 0.257 4.578 4.320 0.001 0.000 0.238 336 K C 0.790 177.252 176.600 -0.230 0.000 1.058 336 K CA -0.858 55.407 56.287 -0.037 0.000 0.871 336 K CB 1.019 33.490 32.500 -0.049 0.000 1.292 336 K HN 0.535 nan 8.250 nan 0.000 0.470 337 N N 1.058 119.435 118.700 -0.537 0.000 2.520 337 N HA -0.178 4.562 4.740 0.001 0.000 0.185 337 N C 0.597 175.693 175.510 -0.690 0.000 1.068 337 N CA 1.497 53.744 53.050 -1.339 0.000 0.911 337 N CB -0.218 37.637 38.487 -1.054 0.000 0.961 337 N HN 0.599 nan 8.380 nan 0.000 0.446 338 D N 1.262 121.494 120.400 -0.279 0.000 2.263 338 D HA -0.142 4.499 4.640 0.001 0.000 0.208 338 D C 2.042 178.343 176.300 0.001 0.000 0.971 338 D CA 1.052 54.989 54.000 -0.105 0.000 0.867 338 D CB -1.049 39.713 40.800 -0.063 0.000 0.929 338 D HN 0.561 nan 8.370 nan 0.000 0.492 339 C N -1.423 117.909 119.300 0.053 0.000 2.514 339 C HA 0.206 4.666 4.460 0.001 0.000 0.271 339 C C 2.364 177.547 174.990 0.322 0.000 1.399 339 C CA -0.628 58.473 59.018 0.138 0.000 1.765 339 C CB -1.632 26.185 27.740 0.128 0.000 1.893 339 C HN -0.014 nan 8.230 nan 0.000 0.531 340 F N 2.079 122.152 119.950 0.205 0.000 2.147 340 F HA -0.175 4.353 4.527 0.001 0.000 0.301 340 F C 2.721 178.794 175.800 0.456 0.000 1.084 340 F CA 1.749 59.984 58.000 0.392 0.000 1.268 340 F CB -1.380 37.824 39.000 0.340 0.000 1.009 340 F HN 0.412 nan 8.300 nan 0.000 0.486 341 Q N -0.353 119.757 119.800 0.516 0.000 2.135 341 Q HA -0.261 4.079 4.340 0.001 0.000 0.204 341 Q C 2.100 178.322 176.000 0.370 0.000 0.981 341 Q CA 1.763 57.827 55.803 0.435 0.000 0.856 341 Q CB -0.264 28.565 28.738 0.151 0.000 0.902 341 Q HN 0.342 nan 8.270 nan 0.000 0.425 342 E N -0.030 120.241 120.200 0.118 0.000 2.118 342 E HA -0.173 4.177 4.350 0.001 0.000 0.195 342 E C 1.347 177.894 176.600 -0.089 0.000 0.992 342 E CA 1.142 57.504 56.400 -0.063 0.000 0.804 342 E CB -0.147 29.398 29.700 -0.258 0.000 0.741 342 E HN 0.348 nan 8.360 nan 0.000 0.458 343 F N -1.214 118.784 119.950 0.080 0.000 2.408 343 F HA -0.085 4.443 4.527 0.001 0.000 0.300 343 F C 1.312 177.025 175.800 -0.144 0.000 1.090 343 F CA 0.325 58.272 58.000 -0.089 0.000 1.427 343 F CB -0.148 38.697 39.000 -0.258 0.000 1.070 343 F HN 0.032 nan 8.300 nan 0.000 0.549 344 F N 0.006 120.042 119.950 0.143 0.000 2.771 344 F HA -0.070 4.458 4.527 0.001 0.000 0.299 344 F C 1.821 177.646 175.800 0.042 0.000 1.177 344 F CA 0.779 58.826 58.000 0.079 0.000 1.450 344 F CB -0.587 38.450 39.000 0.062 0.000 1.114 344 F HN 0.060 nan 8.300 nan 0.000 0.587 345 Q N -0.054 119.852 119.800 0.176 0.000 2.319 345 Q HA 0.202 4.543 4.340 0.001 0.000 0.202 345 Q C 0.096 176.149 176.000 0.088 0.000 0.896 345 Q CA 0.134 56.003 55.803 0.110 0.000 0.942 345 Q CB 0.457 29.243 28.738 0.080 0.000 1.083 345 Q HN 0.369 nan 8.270 nan 0.000 0.510 346 L N 2.150 123.426 121.223 0.088 0.000 2.353 346 L HA 0.261 4.601 4.340 0.001 0.000 0.269 346 L C 0.471 177.369 176.870 0.047 0.000 1.085 346 L CA -0.409 54.493 54.840 0.104 0.000 0.938 346 L CB 0.373 42.508 42.059 0.127 0.000 1.312 346 L HN 0.098 nan 8.230 nan 0.000 0.429 347 N N 1.353 120.048 118.700 -0.008 0.000 2.626 347 N HA -0.089 4.652 4.740 0.001 0.000 0.193 347 N C 0.273 175.417 175.510 -0.609 0.000 1.213 347 N CA 0.975 53.848 53.050 -0.295 0.000 0.914 347 N CB 0.244 38.487 38.487 -0.406 0.000 0.994 347 N HN 0.590 nan 8.380 nan 0.000 0.447 348 Y N -0.725 119.592 120.300 0.029 0.000 2.610 348 Y HA 0.242 4.793 4.550 0.001 0.000 0.254 348 Y C 0.261 176.180 175.900 0.030 0.000 1.110 348 Y CA -0.861 57.258 58.100 0.031 0.000 1.238 348 Y CB 0.252 38.737 38.460 0.043 0.000 1.322 348 Y HN -0.103 nan 8.280 nan 0.000 0.547 349 L N 3.423 124.717 121.223 0.118 0.000 2.638 349 L HA 0.031 4.372 4.340 0.001 0.000 0.273 349 L C 0.967 177.820 176.870 -0.028 0.000 1.147 349 L CA 0.962 55.840 54.840 0.063 0.000 0.941 349 L CB 0.353 42.435 42.059 0.037 0.000 1.251 349 L HN 0.444 nan 8.230 nan 0.000 0.479 350 Q N 2.268 122.054 119.800 -0.024 0.000 2.214 350 Q HA 0.231 4.571 4.340 0.001 0.000 0.229 350 Q C -0.667 175.019 176.000 -0.523 0.000 0.835 350 Q CA -0.038 55.644 55.803 -0.202 0.000 0.953 350 Q CB 0.460 29.112 28.738 -0.144 0.000 1.131 350 Q HN 0.728 nan 8.270 nan 0.000 0.501 351 H N 0.835 119.736 119.070 -0.281 0.000 3.092 351 H HA 0.484 5.040 4.556 0.001 0.000 0.308 351 H C -1.772 173.417 175.328 -0.232 0.000 1.047 351 H CA -0.615 55.237 56.048 -0.326 0.000 1.466 351 H CB 1.602 30.995 29.762 -0.615 0.000 1.597 351 H HN 0.084 nan 8.280 nan 0.000 0.512 352 L N 1.798 122.912 121.223 -0.181 0.000 2.342 352 L HA 0.789 5.129 4.340 0.001 0.000 0.271 352 L C -0.518 176.233 176.870 -0.198 0.000 1.008 352 L CA -0.277 54.425 54.840 -0.231 0.000 0.818 352 L CB 2.157 43.938 42.059 -0.462 0.000 1.296 352 L HN 0.505 nan 8.230 nan 0.000 0.427 353 S N 4.083 119.694 115.700 -0.149 0.000 2.619 353 S HA 0.633 5.104 4.470 0.001 0.000 0.280 353 S C -0.594 173.954 174.600 -0.087 0.000 1.150 353 S CA -0.515 57.624 58.200 -0.101 0.000 0.978 353 S CB 0.681 63.880 63.200 -0.002 0.000 1.041 353 S HN 0.692 nan 8.310 nan 0.000 0.485 354 L N 3.337 124.497 121.223 -0.106 0.000 3.347 354 L HA 0.321 4.661 4.340 0.001 0.000 0.306 354 L C 0.183 177.029 176.870 -0.041 0.000 1.301 354 L CA -0.274 54.530 54.840 -0.059 0.000 0.985 354 L CB 0.871 42.878 42.059 -0.087 0.000 1.400 354 L HN 0.497 nan 8.230 nan 0.000 0.601 355 S N 0.695 116.388 115.700 -0.012 0.000 2.552 355 S HA 0.106 4.577 4.470 0.001 0.000 0.289 355 S C 0.943 175.509 174.600 -0.056 0.000 1.304 355 S CA 0.000 58.210 58.200 0.017 0.000 1.063 355 S CB 0.405 63.709 63.200 0.173 0.000 0.848 355 S HN 0.492 nan 8.310 nan 0.000 0.499 356 R N -0.929 119.447 120.500 -0.207 0.000 3.875 356 R HA -0.171 4.170 4.340 0.001 0.000 0.321 356 R C -0.613 175.335 176.300 -0.586 0.000 1.196 356 R CA 0.671 56.407 56.100 -0.608 0.000 0.868 356 R CB -2.653 27.451 30.300 -0.327 0.000 1.333 356 R HN 0.642 nan 8.270 nan 0.000 0.522 357 C N 1.541 120.691 119.300 -0.251 0.000 2.615 357 C HA 0.148 4.608 4.460 0.001 0.000 0.503 357 C C 1.586 176.558 174.990 -0.030 0.000 1.039 357 C CA -0.659 58.325 59.018 -0.056 0.000 1.226 357 C CB -1.906 25.858 27.740 0.040 0.000 1.447 357 C HN 0.373 nan 8.230 nan 0.000 0.572 358 Y N 0.142 120.488 120.300 0.076 0.000 2.321 358 Y HA -0.243 4.308 4.550 0.002 0.000 0.281 358 Y C 1.944 177.877 175.900 0.054 0.000 1.200 358 Y CA 1.413 59.551 58.100 0.064 0.000 1.269 358 Y CB -0.248 38.247 38.460 0.057 0.000 0.972 358 Y HN 0.542 nan 8.280 nan 0.000 0.550 359 D N -0.146 120.359 120.400 0.175 0.000 2.339 359 D HA 0.124 4.764 4.640 0.001 0.000 0.217 359 D C 0.196 176.539 176.300 0.071 0.000 1.050 359 D CA 0.244 54.311 54.000 0.111 0.000 0.856 359 D CB 0.041 40.892 40.800 0.086 0.000 0.922 359 D HN 0.265 nan 8.370 nan 0.000 0.518 360 I N 1.992 122.610 120.570 0.079 0.000 2.436 360 I HA 0.036 4.207 4.170 0.001 0.000 0.289 360 I C 0.688 176.839 176.117 0.057 0.000 1.083 360 I CA -0.258 61.082 61.300 0.067 0.000 1.372 360 I CB 0.823 38.913 38.000 0.150 0.000 1.408 360 I HN -0.293 nan 8.210 nan 0.000 0.516 361 I N 9.817 130.400 120.570 0.022 0.000 2.578 361 I HA 0.010 4.181 4.170 0.001 0.000 0.286 361 I C -1.256 174.891 176.117 0.050 0.000 1.126 361 I CA -1.212 60.105 61.300 0.029 0.000 1.380 361 I CB 0.229 38.232 38.000 0.006 0.000 1.408 361 I HN 0.410 nan 8.210 nan 0.000 0.532 362 P HA -0.272 nan 4.420 nan 0.000 0.221 362 P C 1.181 178.516 177.300 0.058 0.000 1.160 362 P CA 1.537 64.669 63.100 0.054 0.000 0.933 362 P CB 0.202 31.926 31.700 0.039 0.000 0.793 363 E N -1.272 118.955 120.200 0.045 0.000 2.187 363 E HA -0.203 4.148 4.350 0.001 0.000 0.199 363 E C 1.896 178.536 176.600 0.068 0.000 1.004 363 E CA 2.040 58.466 56.400 0.044 0.000 0.813 363 E CB -1.485 28.233 29.700 0.032 0.000 0.736 363 E HN 0.466 nan 8.360 nan 0.000 0.468 364 T N -1.484 113.119 114.554 0.081 0.000 3.051 364 T HA -0.034 4.317 4.350 0.001 0.000 0.269 364 T C 1.793 176.658 174.700 0.276 0.000 1.127 364 T CA 0.434 62.606 62.100 0.120 0.000 1.107 364 T CB -0.289 68.593 68.868 0.024 0.000 0.898 364 T HN 0.094 nan 8.240 nan 0.000 0.517 365 L N -0.125 121.245 121.223 0.244 0.000 2.079 365 L HA -0.050 4.290 4.340 0.001 0.000 0.210 365 L C 2.579 179.514 176.870 0.108 0.000 1.081 365 L CA 0.946 55.909 54.840 0.206 0.000 0.752 365 L CB -0.861 41.234 42.059 0.060 0.000 0.896 365 L HN 0.278 nan 8.230 nan 0.000 0.433 366 L N 0.701 121.977 121.223 0.088 0.000 2.085 366 L HA -0.333 4.007 4.340 0.001 0.000 0.218 366 L C 2.482 179.409 176.870 0.095 0.000 1.080 366 L CA 2.232 57.109 54.840 0.061 0.000 0.776 366 L CB -0.693 41.403 42.059 0.062 0.000 0.891 366 L HN 0.352 nan 8.230 nan 0.000 0.437 367 E N -0.851 119.456 120.200 0.177 0.000 2.233 367 E HA -0.253 4.097 4.350 0.001 0.000 0.199 367 E C 2.066 178.813 176.600 0.245 0.000 1.004 367 E CA 1.473 58.030 56.400 0.261 0.000 0.819 367 E CB -0.225 29.710 29.700 0.392 0.000 0.738 367 E HN 0.682 nan 8.360 nan 0.000 0.478 368 L N -0.633 120.611 121.223 0.036 0.000 2.395 368 L HA 0.056 4.396 4.340 0.001 0.000 0.218 368 L C 2.351 179.129 176.870 -0.153 0.000 1.130 368 L CA 0.539 55.262 54.840 -0.195 0.000 0.826 368 L CB -0.139 41.649 42.059 -0.453 0.000 0.941 368 L HN 0.192 nan 8.230 nan 0.000 0.451 369 G N -0.635 108.139 108.800 -0.044 0.000 2.776 369 G HA2 -0.176 3.785 3.960 0.001 0.000 0.209 369 G HA3 -0.176 3.785 3.960 0.001 0.000 0.209 369 G C 1.247 176.199 174.900 0.087 0.000 1.145 369 G CA 0.002 45.105 45.100 0.005 0.000 0.791 369 G HN 0.369 nan 8.290 nan 0.000 0.530 370 E N -0.343 119.924 120.200 0.111 0.000 2.489 370 E HA 0.160 4.510 4.350 0.001 0.000 0.193 370 E C 0.252 176.977 176.600 0.208 0.000 1.057 370 E CA -0.386 56.151 56.400 0.229 0.000 0.866 370 E CB 0.022 29.969 29.700 0.411 0.000 0.916 370 E HN 0.363 nan 8.360 nan 0.000 0.500 371 I N 2.872 123.392 120.570 -0.084 0.000 2.308 371 I HA 0.046 4.217 4.170 0.001 0.000 0.293 371 I C -1.289 174.778 176.117 -0.083 0.000 1.078 371 I CA -1.587 59.579 61.300 -0.223 0.000 1.292 371 I CB 0.962 38.730 38.000 -0.388 0.000 1.423 371 I HN -0.025 nan 8.210 nan 0.000 0.493 372 P HA -0.240 nan 4.420 nan 0.000 0.218 372 P C 1.061 178.309 177.300 -0.087 0.000 1.154 372 P CA 1.936 65.003 63.100 -0.055 0.000 0.872 372 P CB -0.088 31.589 31.700 -0.039 0.000 0.790 373 T N -3.882 110.614 114.554 -0.097 0.000 3.060 373 T HA 0.203 4.553 4.350 0.001 0.000 0.249 373 T C 0.814 175.454 174.700 -0.100 0.000 1.079 373 T CA -0.519 61.526 62.100 -0.092 0.000 1.013 373 T CB -0.640 68.174 68.868 -0.091 0.000 0.975 373 T HN -0.097 nan 8.240 nan 0.000 0.518 374 L N 2.192 123.345 121.223 -0.117 0.000 2.540 374 L HA 0.183 4.524 4.340 0.001 0.000 0.276 374 L C 0.982 177.773 176.870 -0.133 0.000 1.212 374 L CA 0.574 55.316 54.840 -0.163 0.000 0.893 374 L CB 0.503 42.449 42.059 -0.188 0.000 1.138 374 L HN -0.088 nan 8.230 nan 0.000 0.491 375 K N 1.825 122.068 120.400 -0.262 0.000 2.443 375 K HA 0.236 4.556 4.320 0.001 0.000 0.200 375 K C 0.166 176.586 176.600 -0.300 0.000 1.278 375 K CA 0.869 57.006 56.287 -0.250 0.000 0.925 375 K CB 0.438 32.750 32.500 -0.313 0.000 1.225 375 K HN 0.776 nan 8.250 nan 0.000 0.514 376 T N -0.656 113.653 114.554 -0.408 0.000 2.900 376 T HA 0.647 4.998 4.350 0.001 0.000 0.295 376 T C -1.084 173.450 174.700 -0.276 0.000 1.044 376 T CA -0.850 61.072 62.100 -0.297 0.000 0.995 376 T CB 1.859 70.593 68.868 -0.223 0.000 1.072 376 T HN -0.071 nan 8.240 nan 0.000 0.473 377 L N 2.427 123.500 121.223 -0.249 0.000 2.471 377 L HA 0.445 4.786 4.340 0.001 0.000 0.263 377 L C -0.954 175.745 176.870 -0.285 0.000 0.985 377 L CA -0.400 54.278 54.840 -0.270 0.000 0.868 377 L CB 1.855 43.741 42.059 -0.289 0.000 1.203 377 L HN 0.665 nan 8.230 nan 0.000 0.429 378 Q N 4.114 123.760 119.800 -0.258 0.000 2.314 378 Q HA 0.353 4.693 4.340 0.001 0.000 0.257 378 Q C -0.411 175.390 176.000 -0.331 0.000 0.975 378 Q CA 0.005 55.602 55.803 -0.343 0.000 0.933 378 Q CB 2.230 30.887 28.738 -0.137 0.000 1.195 378 Q HN 0.475 nan 8.270 nan 0.000 0.426 379 V N 5.529 125.161 119.914 -0.470 0.000 2.719 379 V HA 0.265 4.386 4.120 0.001 0.000 0.330 379 V C -0.927 175.024 176.094 -0.238 0.000 1.224 379 V CA -0.313 61.820 62.300 -0.278 0.000 1.314 379 V CB -0.249 31.441 31.823 -0.222 0.000 1.416 379 V HN 0.641 nan 8.190 nan 0.000 0.651 380 F N 1.431 121.347 119.950 -0.056 0.000 2.518 380 F HA 0.487 5.015 4.527 0.001 0.000 0.359 380 F C 1.677 177.437 175.800 -0.068 0.000 1.118 380 F CA 1.433 59.405 58.000 -0.046 0.000 1.287 380 F CB 1.076 40.059 39.000 -0.029 0.000 1.132 380 F HN 0.462 nan 8.300 nan 0.000 0.587 381 G N 2.735 111.661 108.800 0.210 0.000 2.166 381 G HA2 -0.332 3.628 3.960 0.001 0.000 0.260 381 G HA3 -0.332 3.628 3.960 0.001 0.000 0.260 381 G C 0.511 175.435 174.900 0.040 0.000 0.986 381 G CA 0.739 45.903 45.100 0.106 0.000 0.683 381 G HN 0.872 nan 8.290 nan 0.000 0.527 382 I N -3.632 116.945 120.570 0.010 0.000 4.442 382 I HA 0.524 4.694 4.170 0.001 0.000 0.331 382 I C -0.035 176.099 176.117 0.029 0.000 1.364 382 I CA -0.421 60.881 61.300 0.004 0.000 1.207 382 I CB 0.859 38.822 38.000 -0.063 0.000 1.298 382 I HN -0.073 nan 8.210 nan 0.000 0.463 383 V N 3.490 123.418 119.914 0.024 0.000 2.378 383 V HA 0.495 4.616 4.120 0.001 0.000 0.288 383 V C -2.386 173.726 176.094 0.030 0.000 1.016 383 V CA -1.346 60.965 62.300 0.018 0.000 0.840 383 V CB 1.090 32.905 31.823 -0.013 0.000 0.994 383 V HN 0.061 nan 8.190 nan 0.000 0.431 384 P HA 0.227 nan 4.420 nan 0.000 0.276 384 P C 0.626 177.940 177.300 0.023 0.000 1.230 384 P CA -0.279 62.841 63.100 0.033 0.000 0.776 384 P CB 0.695 32.414 31.700 0.032 0.000 0.888 385 D N 2.831 123.246 120.400 0.025 0.000 2.191 385 D HA -0.225 4.416 4.640 0.001 0.000 0.190 385 D C 2.116 178.422 176.300 0.011 0.000 1.007 385 D CA 2.258 56.268 54.000 0.018 0.000 0.865 385 D CB -0.676 40.136 40.800 0.020 0.000 0.929 385 D HN 0.597 nan 8.370 nan 0.000 0.447 386 G N 0.640 109.447 108.800 0.012 0.000 2.631 386 G HA2 -0.364 3.596 3.960 0.001 0.000 0.219 386 G HA3 -0.364 3.596 3.960 0.001 0.000 0.219 386 G C 1.734 176.638 174.900 0.006 0.000 1.214 386 G CA 2.892 47.998 45.100 0.009 0.000 0.785 386 G HN 0.459 nan 8.290 nan 0.000 0.596 387 T N -0.611 113.948 114.554 0.008 0.000 2.904 387 T HA -0.009 4.342 4.350 0.001 0.000 0.267 387 T C 2.347 177.044 174.700 -0.005 0.000 1.059 387 T CA 1.302 63.405 62.100 0.004 0.000 1.137 387 T CB -0.252 68.623 68.868 0.011 0.000 0.879 387 T HN 0.138 nan 8.240 nan 0.000 0.467 388 L N 1.184 122.402 121.223 -0.007 0.000 2.042 388 L HA -0.047 4.294 4.340 0.001 0.000 0.210 388 L C 2.507 179.361 176.870 -0.027 0.000 1.076 388 L CA 1.844 56.671 54.840 -0.023 0.000 0.749 388 L CB -0.929 41.119 42.059 -0.018 0.000 0.893 388 L HN 0.166 nan 8.230 nan 0.000 0.432 389 Q N -0.842 118.949 119.800 -0.016 0.000 2.172 389 Q HA -0.063 4.277 4.340 0.001 0.000 0.200 389 Q C 2.169 178.158 176.000 -0.018 0.000 0.964 389 Q CA 1.551 57.344 55.803 -0.017 0.000 0.855 389 Q CB -0.238 28.495 28.738 -0.008 0.000 0.918 389 Q HN 0.535 nan 8.270 nan 0.000 0.444 390 L N -0.776 120.439 121.223 -0.013 0.000 2.005 390 L HA -0.168 4.172 4.340 0.001 0.000 0.207 390 L C 2.044 178.902 176.870 -0.019 0.000 1.072 390 L CA 0.631 55.465 54.840 -0.011 0.000 0.744 390 L CB -0.511 41.546 42.059 -0.003 0.000 0.895 390 L HN 0.265 nan 8.230 nan 0.000 0.433 391 L N 0.212 121.420 121.223 -0.025 0.000 2.021 391 L HA -0.285 4.056 4.340 0.001 0.000 0.215 391 L C 2.568 179.401 176.870 -0.060 0.000 1.074 391 L CA 1.913 56.730 54.840 -0.039 0.000 0.760 391 L CB -0.508 41.523 42.059 -0.047 0.000 0.889 391 L HN 0.119 nan 8.230 nan 0.000 0.433 392 K N -0.694 119.667 120.400 -0.065 0.000 2.063 392 K HA -0.226 4.095 4.320 0.001 0.000 0.208 392 K C 1.983 178.545 176.600 -0.063 0.000 1.048 392 K CA 2.010 58.250 56.287 -0.078 0.000 0.928 392 K CB -0.223 32.238 32.500 -0.065 0.000 0.713 392 K HN 0.484 nan 8.250 nan 0.000 0.442 393 E N -0.078 120.099 120.200 -0.039 0.000 2.268 393 E HA -0.115 4.236 4.350 0.001 0.000 0.195 393 E C 1.761 178.351 176.600 -0.018 0.000 0.995 393 E CA 0.664 57.049 56.400 -0.025 0.000 0.836 393 E CB 0.085 29.776 29.700 -0.014 0.000 0.763 393 E HN 0.325 nan 8.360 nan 0.000 0.491 394 A N 0.542 123.349 122.820 -0.022 0.000 1.975 394 A HA 0.035 4.356 4.320 0.001 0.000 0.215 394 A C 1.278 178.860 177.584 -0.003 0.000 1.170 394 A CA 0.528 52.562 52.037 -0.006 0.000 0.656 394 A CB 0.174 19.172 19.000 -0.003 0.000 0.821 394 A HN 0.121 nan 8.150 nan 0.000 0.449 395 L N 0.213 121.403 121.223 -0.056 0.000 2.732 395 L HA 0.260 4.601 4.340 0.001 0.000 0.246 395 L C -1.875 174.865 176.870 -0.216 0.000 1.407 395 L CA -1.290 53.474 54.840 -0.127 0.000 0.861 395 L CB 1.060 42.978 42.059 -0.235 0.000 1.161 395 L HN 0.105 nan 8.230 nan 0.000 0.510 396 P HA -0.204 nan 4.420 nan 0.000 0.223 396 P C 0.968 178.233 177.300 -0.058 0.000 1.144 396 P CA 1.523 64.589 63.100 -0.056 0.000 0.783 396 P CB -0.029 31.672 31.700 0.002 0.000 0.771 397 H N -2.327 116.715 119.070 -0.046 0.000 2.535 397 H HA 0.244 4.801 4.556 0.001 0.000 0.273 397 H C 1.123 176.408 175.328 -0.072 0.000 0.983 397 H CA -0.292 55.725 56.048 -0.052 0.000 1.238 397 H CB -0.891 28.840 29.762 -0.051 0.000 1.412 397 H HN 0.044 nan 8.280 nan 0.000 0.562 398 L N 1.179 122.008 121.223 -0.657 0.000 2.418 398 L HA 0.197 4.538 4.340 0.001 0.000 0.265 398 L C -0.140 176.581 176.870 -0.247 0.000 1.143 398 L CA -0.613 53.953 54.840 -0.457 0.000 0.809 398 L CB 1.215 42.974 42.059 -0.500 0.000 1.124 398 L HN 0.274 nan 8.230 nan 0.000 0.456 399 Q N 2.966 122.644 119.800 -0.202 0.000 2.431 399 Q HA 0.505 4.845 4.340 0.001 0.000 0.249 399 Q C -1.157 174.741 176.000 -0.170 0.000 1.025 399 Q CA 0.099 55.815 55.803 -0.145 0.000 0.835 399 Q CB 0.746 29.418 28.738 -0.110 0.000 1.207 399 Q HN 0.373 nan 8.270 nan 0.000 0.490 400 I N 2.838 123.307 120.570 -0.168 0.000 2.474 400 I HA 0.474 4.644 4.170 0.001 0.000 0.294 400 I C 0.039 176.037 176.117 -0.198 0.000 1.005 400 I CA -0.739 60.437 61.300 -0.206 0.000 1.113 400 I CB 2.068 39.947 38.000 -0.203 0.000 1.289 400 I HN 0.585 nan 8.210 nan 0.000 0.436 401 N N 0.000 118.507 118.700 -0.321 0.000 1.763 401 N HA 0.000 4.741 4.740 0.001 0.000 0.220 401 N CA 0.000 52.858 53.050 -0.321 0.000 0.885 401 N CB 0.000 38.391 38.487 -0.160 0.000 1.341 401 N HN 0.000 nan 8.380 nan 0.000 0.667