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_A 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 0.000 177.311 177.300 0.018 0.000 1.155 105 P CA 0.000 63.104 63.100 0.007 0.000 0.800 105 P CB 0.000 31.703 31.700 0.005 0.000 0.726 106 G N -0.086 108.728 108.800 0.024 0.000 2.571 106 G HA2 0.539 4.499 3.960 -0.000 0.000 0.304 106 G HA3 0.539 4.499 3.960 -0.000 0.000 0.304 106 G C -0.721 174.205 174.900 0.043 0.000 1.314 106 G CA -0.693 44.436 45.100 0.048 0.000 0.975 106 G HN 0.180 nan 8.290 nan 0.000 0.485 107 V N 1.262 121.219 119.914 0.071 0.000 2.599 107 V HA 0.043 4.163 4.120 -0.000 0.000 0.300 107 V C 1.069 177.146 176.094 -0.028 0.000 1.034 107 V CA 0.241 62.530 62.300 -0.019 0.000 1.115 107 V CB 1.414 33.233 31.823 -0.007 0.000 0.934 107 V HN 0.721 nan 8.190 nan 0.000 0.485 108 S N 4.617 120.236 115.700 -0.134 0.000 3.544 108 S HA 0.020 4.490 4.470 -0.000 0.000 0.227 108 S C 0.933 175.503 174.600 -0.050 0.000 1.387 108 S CA -0.157 58.005 58.200 -0.064 0.000 1.182 108 S CB -0.548 62.609 63.200 -0.072 0.000 1.243 108 S HN 0.813 nan 8.310 nan 0.000 0.467 109 W N 1.367 122.710 121.300 0.071 0.000 2.350 109 W HA -0.126 4.534 4.660 0.000 0.000 0.289 109 W C 1.414 178.017 176.519 0.139 0.000 1.215 109 W CA 0.511 57.922 57.345 0.111 0.000 1.236 109 W CB -0.400 29.150 29.460 0.150 0.000 1.130 109 W HN 0.397 nan 8.180 nan 0.000 0.541 110 D N -0.712 119.875 120.400 0.312 0.000 2.411 110 D HA -0.137 4.503 4.640 -0.000 0.000 0.226 110 D C 1.902 178.308 176.300 0.177 0.000 0.988 110 D CA 1.498 55.640 54.000 0.236 0.000 0.938 110 D CB -0.099 40.789 40.800 0.147 0.000 0.883 110 D HN 0.096 nan 8.370 nan 0.000 0.525 111 S N -0.850 114.930 115.700 0.133 0.000 2.559 111 S HA 0.117 4.587 4.470 -0.000 0.000 0.226 111 S C 0.495 175.130 174.600 0.057 0.000 1.000 111 S CA -0.636 57.608 58.200 0.072 0.000 0.948 111 S CB 0.085 63.298 63.200 0.021 0.000 0.870 111 S HN 0.054 nan 8.310 nan 0.000 0.497 112 L N 3.715 125.000 121.223 0.103 0.000 2.559 112 L HA 0.320 4.660 4.340 -0.000 0.000 0.274 112 L C -2.569 174.319 176.870 0.030 0.000 1.205 112 L CA -1.270 53.611 54.840 0.070 0.000 0.907 112 L CB -0.205 41.966 42.059 0.187 0.000 1.153 112 L HN 0.021 nan 8.230 nan 0.000 0.490 113 P HA 0.003 nan 4.420 nan 0.000 0.265 113 P C -0.080 177.186 177.300 -0.057 0.000 1.187 113 P CA -0.037 63.049 63.100 -0.023 0.000 0.766 113 P CB 0.491 32.173 31.700 -0.029 0.000 0.820 114 D N 2.111 122.480 120.400 -0.052 0.000 2.149 114 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 114 D C 1.462 177.687 176.300 -0.125 0.000 0.990 114 D CA 1.457 55.403 54.000 -0.091 0.000 0.839 114 D CB -0.159 40.615 40.800 -0.043 0.000 0.948 114 D HN 0.573 nan 8.370 nan 0.000 0.460 115 E N 0.582 120.732 120.200 -0.083 0.000 2.048 115 E HA -0.182 4.168 4.350 -0.000 0.000 0.202 115 E C 2.446 178.975 176.600 -0.118 0.000 1.021 115 E CA 0.776 57.128 56.400 -0.081 0.000 0.825 115 E CB -0.279 29.389 29.700 -0.053 0.000 0.756 115 E HN 0.283 nan 8.360 nan 0.000 0.454 116 L N 0.680 121.834 121.223 -0.114 0.000 2.012 116 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 116 L C 2.636 179.359 176.870 -0.246 0.000 1.073 116 L CA 1.023 55.788 54.840 -0.125 0.000 0.748 116 L CB -0.592 41.426 42.059 -0.068 0.000 0.891 116 L HN 0.188 nan 8.230 nan 0.000 0.431 117 L N -0.548 120.450 121.223 -0.374 0.000 2.042 117 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 117 L C 2.604 178.929 176.870 -0.909 0.000 1.076 117 L CA 1.279 55.636 54.840 -0.805 0.000 0.749 117 L CB -0.491 41.030 42.059 -0.896 0.000 0.893 117 L HN 0.274 nan 8.230 nan 0.000 0.432 118 L N -0.584 120.346 121.223 -0.488 0.000 1.994 118 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 118 L C 2.706 179.485 176.870 -0.153 0.000 1.071 118 L CA 1.591 56.281 54.840 -0.251 0.000 0.745 118 L CB -1.288 40.704 42.059 -0.112 0.000 0.892 118 L HN 0.363 nan 8.230 nan 0.000 0.431 119 G N 0.463 109.176 108.800 -0.146 0.000 2.491 119 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 119 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 119 G C 1.534 176.390 174.900 -0.074 0.000 1.180 119 G CA 1.099 46.147 45.100 -0.087 0.000 0.774 119 G HN 0.302 nan 8.290 nan 0.000 0.562 120 I N -0.075 120.416 120.570 -0.133 0.000 2.099 120 I HA -0.189 3.981 4.170 -0.000 0.000 0.239 120 I C 2.634 178.800 176.117 0.081 0.000 1.066 120 I CA 1.277 62.535 61.300 -0.069 0.000 1.324 120 I CB -0.466 37.431 38.000 -0.172 0.000 1.037 120 I HN 0.165 nan 8.210 nan 0.000 0.401 121 F N 1.139 120.991 119.950 -0.162 0.000 2.250 121 F HA -0.246 4.281 4.527 0.000 0.000 0.301 121 F C 2.861 178.589 175.800 -0.119 0.000 1.077 121 F CA 0.929 58.844 58.000 -0.141 0.000 1.348 121 F CB -0.479 38.436 39.000 -0.141 0.000 1.040 121 F HN 0.264 nan 8.300 nan 0.000 0.509 122 S N -1.229 114.521 115.700 0.082 0.000 2.474 122 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 122 S C 1.562 176.146 174.600 -0.026 0.000 0.997 122 S CA 0.824 59.021 58.200 -0.006 0.000 0.949 122 S CB -1.027 62.160 63.200 -0.021 0.000 0.766 122 S HN 0.401 nan 8.310 nan 0.000 0.517 123 C N 1.084 120.383 119.300 -0.002 0.000 2.563 123 C HA 0.448 4.908 4.460 -0.000 0.000 0.268 123 C C 1.036 176.010 174.990 -0.026 0.000 1.365 123 C CA -0.669 58.340 59.018 -0.015 0.000 1.754 123 C CB -1.283 26.455 27.740 -0.002 0.000 1.932 123 C HN 0.543 nan 8.230 nan 0.000 0.536 124 L N 1.394 122.600 121.223 -0.028 0.000 2.375 124 L HA 0.306 4.646 4.340 -0.000 0.000 0.271 124 L C 0.522 177.334 176.870 -0.098 0.000 1.107 124 L CA -0.426 54.381 54.840 -0.055 0.000 0.806 124 L CB 0.349 42.366 42.059 -0.070 0.000 1.146 124 L HN 0.354 nan 8.230 nan 0.000 0.447 125 C N 1.068 120.316 119.300 -0.087 0.000 2.539 125 C HA 0.281 4.742 4.460 -0.000 0.000 0.392 125 C C 1.984 176.901 174.990 -0.120 0.000 1.269 125 C CA -1.062 57.894 59.018 -0.103 0.000 2.250 125 C CB 0.025 27.725 27.740 -0.067 0.000 2.584 125 C HN 0.885 nan 8.230 nan 0.000 0.589 126 L N 2.260 123.383 121.223 -0.167 0.000 2.082 126 L HA -0.187 4.153 4.340 -0.000 0.000 0.223 126 L C 0.210 177.081 176.870 0.001 0.000 1.086 126 L CA 2.341 57.084 54.840 -0.161 0.000 0.793 126 L CB -2.053 39.910 42.059 -0.160 0.000 0.896 126 L HN 0.668 nan 8.230 nan 0.000 0.441 127 P HA -0.181 nan 4.420 nan 0.000 0.216 127 P C 1.325 178.625 177.300 0.000 0.000 1.153 127 P CA 1.566 64.660 63.100 -0.009 0.000 0.848 127 P CB 0.118 31.802 31.700 -0.027 0.000 0.787 128 E N -0.157 120.030 120.200 -0.021 0.000 2.058 128 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 128 E C 2.079 178.651 176.600 -0.046 0.000 0.997 128 E CA 0.777 57.159 56.400 -0.030 0.000 0.801 128 E CB -1.125 28.550 29.700 -0.042 0.000 0.746 128 E HN -0.027 nan 8.360 nan 0.000 0.450 129 L N 0.310 121.498 121.223 -0.059 0.000 2.013 129 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 129 L C 2.182 179.047 176.870 -0.007 0.000 1.073 129 L CA 1.679 56.468 54.840 -0.084 0.000 0.753 129 L CB -0.641 41.411 42.059 -0.012 0.000 0.890 129 L HN 0.285 nan 8.230 nan 0.000 0.432 130 L N -1.059 120.214 121.223 0.083 0.000 2.127 130 L HA -0.287 4.053 4.340 -0.000 0.000 0.211 130 L C 2.522 179.403 176.870 0.017 0.000 1.089 130 L CA 1.431 56.307 54.840 0.060 0.000 0.757 130 L CB -0.458 41.647 42.059 0.076 0.000 0.899 130 L HN 0.340 nan 8.230 nan 0.000 0.434 131 K N -0.211 120.195 120.400 0.010 0.000 1.965 131 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 131 K C 1.950 178.566 176.600 0.026 0.000 1.046 131 K CA 1.766 58.061 56.287 0.014 0.000 0.944 131 K CB -0.831 31.675 32.500 0.010 0.000 0.726 131 K HN 0.255 nan 8.250 nan 0.000 0.441 132 V N 1.144 121.069 119.914 0.019 0.000 2.428 132 V HA -0.287 3.833 4.120 -0.000 0.000 0.255 132 V C 2.256 178.441 176.094 0.151 0.000 1.080 132 V CA 2.348 64.710 62.300 0.104 0.000 1.083 132 V CB -1.367 30.482 31.823 0.042 0.000 0.665 132 V HN 0.417 nan 8.190 nan 0.000 0.461 133 S N 0.935 116.669 115.700 0.057 0.000 2.493 133 S HA 0.038 4.508 4.470 -0.000 0.000 0.243 133 S C 1.739 176.473 174.600 0.224 0.000 0.991 133 S CA 1.128 59.384 58.200 0.094 0.000 0.957 133 S CB -0.735 62.396 63.200 -0.115 0.000 0.756 133 S HN 0.964 nan 8.310 nan 0.000 0.521 134 G N 0.305 109.197 108.800 0.152 0.000 3.088 134 G HA2 0.258 4.218 3.960 -0.000 0.000 0.217 134 G HA3 0.258 4.218 3.960 -0.000 0.000 0.217 134 G C 1.059 175.994 174.900 0.058 0.000 1.159 134 G CA 0.222 45.404 45.100 0.138 0.000 0.760 134 G HN 0.419 nan 8.290 nan 0.000 0.550 135 V N 0.588 120.512 119.914 0.017 0.000 2.295 135 V HA -0.003 4.117 4.120 -0.000 0.000 0.246 135 V C 1.436 177.410 176.094 -0.200 0.000 1.049 135 V CA 1.508 63.698 62.300 -0.184 0.000 1.024 135 V CB -0.629 30.892 31.823 -0.503 0.000 0.648 135 V HN 0.743 nan 8.190 nan 0.000 0.447 136 C N -3.442 115.809 119.300 -0.082 0.000 3.275 136 C HA 0.357 4.817 4.460 -0.000 0.000 0.345 136 C C 1.034 176.111 174.990 0.146 0.000 1.257 136 C CA -1.387 57.614 59.018 -0.029 0.000 1.203 136 C CB 1.262 28.918 27.740 -0.139 0.000 1.492 136 C HN 0.320 nan 8.230 nan 0.000 0.484 137 K N 0.506 120.968 120.400 0.104 0.000 2.059 137 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 137 K C 2.247 179.004 176.600 0.262 0.000 1.050 137 K CA 2.354 58.719 56.287 0.131 0.000 0.927 137 K CB -0.211 32.312 32.500 0.038 0.000 0.714 137 K HN 0.732 nan 8.250 nan 0.000 0.447 138 R N -0.004 120.662 120.500 0.277 0.000 2.091 138 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 138 R C 1.922 178.504 176.300 0.470 0.000 1.136 138 R CA 1.807 58.104 56.100 0.327 0.000 0.959 138 R CB -0.134 30.361 30.300 0.326 0.000 0.856 138 R HN 0.280 nan 8.270 nan 0.000 0.437 139 W N -0.597 120.851 121.300 0.247 0.000 2.418 139 W HA -0.113 4.547 4.660 -0.000 0.000 0.292 139 W C 2.046 178.776 176.519 0.352 0.000 1.213 139 W CA 0.620 58.191 57.345 0.377 0.000 1.283 139 W CB -1.090 28.594 29.460 0.373 0.000 1.119 139 W HN 0.162 nan 8.180 nan 0.000 0.542 140 Y N 1.576 122.101 120.300 0.374 0.000 2.165 140 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 140 Y C 2.364 178.377 175.900 0.188 0.000 1.155 140 Y CA 2.113 60.346 58.100 0.223 0.000 1.164 140 Y CB -0.454 38.092 38.460 0.143 0.000 0.978 140 Y HN -0.139 nan 8.280 nan 0.000 0.513 141 R N -0.168 120.621 120.500 0.482 0.000 2.066 141 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 141 R C 2.344 178.777 176.300 0.221 0.000 1.131 141 R CA 1.705 57.998 56.100 0.322 0.000 0.955 141 R CB -0.752 29.700 30.300 0.253 0.000 0.851 141 R HN 0.365 nan 8.270 nan 0.000 0.432 142 L N 0.699 122.079 121.223 0.261 0.000 2.079 142 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 142 L C 2.699 179.769 176.870 0.333 0.000 1.081 142 L CA 1.207 56.197 54.840 0.249 0.000 0.752 142 L CB -0.630 41.535 42.059 0.175 0.000 0.896 142 L HN 0.265 nan 8.230 nan 0.000 0.433 143 A N -0.847 122.174 122.820 0.334 0.000 2.019 143 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 143 A C 2.291 180.020 177.584 0.241 0.000 1.164 143 A CA 1.797 53.948 52.037 0.191 0.000 0.644 143 A CB -0.398 18.583 19.000 -0.032 0.000 0.805 143 A HN 0.391 nan 8.150 nan 0.000 0.449 144 S N -0.005 115.758 115.700 0.105 0.000 2.650 144 S HA 0.056 4.526 4.470 -0.000 0.000 0.219 144 S C 0.280 174.961 174.600 0.134 0.000 0.960 144 S CA -0.052 58.159 58.200 0.018 0.000 0.925 144 S CB -0.507 62.628 63.200 -0.109 0.000 0.775 144 S HN 0.699 nan 8.310 nan 0.000 0.525 145 D N 1.826 122.357 120.400 0.219 0.000 2.443 145 D HA 0.011 4.651 4.640 -0.000 0.000 0.239 145 D C 1.179 177.618 176.300 0.231 0.000 1.136 145 D CA 0.145 54.255 54.000 0.184 0.000 0.879 145 D CB 0.571 41.463 40.800 0.153 0.000 1.195 145 D HN 0.156 nan 8.370 nan 0.000 0.443 146 E N 1.478 121.767 120.200 0.148 0.000 2.070 146 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 146 E C 1.702 178.384 176.600 0.137 0.000 1.004 146 E CA 1.647 58.128 56.400 0.136 0.000 0.805 146 E CB -0.027 29.720 29.700 0.078 0.000 0.744 146 E HN 0.608 nan 8.360 nan 0.000 0.451 147 S N -0.005 115.751 115.700 0.093 0.000 2.462 147 S HA -0.150 4.320 4.470 -0.000 0.000 0.243 147 S C 1.809 176.424 174.600 0.025 0.000 1.003 147 S CA 1.063 59.295 58.200 0.053 0.000 0.970 147 S CB -0.325 62.894 63.200 0.032 0.000 0.762 147 S HN 0.325 nan 8.310 nan 0.000 0.510 148 L N -2.502 118.745 121.223 0.039 0.000 2.513 148 L HA 0.350 4.690 4.340 -0.000 0.000 0.222 148 L C 1.734 178.372 176.870 -0.386 0.000 1.096 148 L CA 0.137 54.876 54.840 -0.169 0.000 0.857 148 L CB -0.137 41.796 42.059 -0.211 0.000 1.026 148 L HN 0.345 nan 8.230 nan 0.000 0.469 149 W N -1.137 120.183 121.300 0.033 0.000 2.942 149 W HA 0.148 4.808 4.660 -0.000 0.000 0.260 149 W C 2.316 178.858 176.519 0.039 0.000 1.101 149 W CA -0.347 57.025 57.345 0.046 0.000 1.436 149 W CB 0.009 29.496 29.460 0.044 0.000 0.883 149 W HN -0.064 nan 8.180 nan 0.000 0.646 150 Q N 0.538 120.480 119.800 0.237 0.000 2.250 150 Q HA -0.289 4.051 4.340 -0.000 0.000 0.215 150 Q C 1.237 177.300 176.000 0.105 0.000 1.002 150 Q CA 3.008 58.894 55.803 0.139 0.000 0.910 150 Q CB -0.212 28.582 28.738 0.094 0.000 0.939 150 Q HN 0.205 nan 8.270 nan 0.000 0.416 151 T N 0.050 114.657 114.554 0.087 0.000 3.044 151 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 151 T C 0.590 175.337 174.700 0.078 0.000 1.081 151 T CA -0.369 61.769 62.100 0.062 0.000 1.040 151 T CB 0.131 69.017 68.868 0.030 0.000 0.962 151 T HN 0.190 nan 8.240 nan 0.000 0.506 152 L N 3.705 125.001 121.223 0.121 0.000 2.628 152 L HA 0.007 4.347 4.340 -0.000 0.000 0.292 152 L C 0.352 177.303 176.870 0.135 0.000 1.250 152 L CA 0.410 55.342 54.840 0.153 0.000 0.892 152 L CB 0.279 42.513 42.059 0.292 0.000 1.138 152 L HN 0.447 nan 8.230 nan 0.000 0.502 193 F N 2.399 122.481 119.950 0.221 0.000 2.881 193 F HA 0.702 5.229 4.527 -0.000 0.000 0.348 193 F C -1.361 174.492 175.800 0.089 0.000 1.240 193 F CA -0.010 58.105 58.000 0.191 0.000 1.130 193 F CB 1.031 40.106 39.000 0.125 0.000 1.417 193 F HN 0.670 nan 8.300 nan 0.000 0.585 194 R N 3.822 124.293 120.500 -0.049 0.000 2.538 194 R HA 0.639 4.979 4.340 -0.000 0.000 0.292 194 R C -0.034 176.092 176.300 -0.290 0.000 1.008 194 R CA -0.037 56.058 56.100 -0.008 0.000 0.896 194 R CB 0.890 31.303 30.300 0.189 0.000 1.187 194 R HN 0.577 nan 8.270 nan 0.000 0.440 195 V N 1.680 121.567 119.914 -0.046 0.000 2.277 195 V HA -0.452 3.668 4.120 -0.000 0.000 0.253 195 V C 2.604 178.636 176.094 -0.103 0.000 1.067 195 V CA 2.965 65.233 62.300 -0.053 0.000 1.047 195 V CB -0.570 31.274 31.823 0.035 0.000 0.649 195 V HN 0.957 nan 8.190 nan 0.000 0.447 196 Q N 0.277 120.054 119.800 -0.038 0.000 2.012 196 Q HA -0.258 4.082 4.340 -0.000 0.000 0.211 196 Q C 1.664 177.662 176.000 -0.003 0.000 1.009 196 Q CA 2.064 57.870 55.803 0.004 0.000 0.866 196 Q CB -0.674 28.098 28.738 0.056 0.000 0.945 196 Q HN 0.962 nan 8.270 nan 0.000 0.414 197 H N -0.234 118.800 119.070 -0.059 0.000 3.332 197 H HA 0.254 4.810 4.556 -0.000 0.000 0.235 197 H C -0.313 174.945 175.328 -0.116 0.000 1.633 197 H CA 0.264 56.262 56.048 -0.083 0.000 1.288 197 H CB -0.518 29.191 29.762 -0.088 0.000 1.547 197 H HN 0.253 nan 8.280 nan 0.000 0.622 198 M N 1.127 120.639 119.600 -0.148 0.000 4.182 198 M HA 0.073 4.553 4.480 -0.000 0.000 0.491 198 M C 0.489 176.751 176.300 -0.064 0.000 2.033 198 M CA 0.425 55.639 55.300 -0.144 0.000 0.520 198 M CB 0.616 33.059 32.600 -0.261 0.000 2.124 198 M HN 0.480 nan 8.290 nan 0.000 0.543 199 D N 0.530 120.910 120.400 -0.033 0.000 3.171 199 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 199 D C 0.855 177.149 176.300 -0.011 0.000 1.181 199 D CA 1.725 55.715 54.000 -0.017 0.000 0.695 199 D CB -1.288 nan 40.800 nan 0.000 1.020 199 D HN 0.634 nan 8.370 nan 0.000 0.396 200 L N -2.312 118.902 121.223 -0.014 0.000 2.939 200 L HA 0.794 5.134 4.340 -0.000 0.000 0.239 200 L C 2.538 179.410 176.870 0.002 0.000 1.325 200 L CA 1.571 56.411 54.840 0.000 0.000 1.170 200 L CB -1.164 nan 42.059 nan 0.000 1.538 200 L HN 0.812 nan 8.230 nan 0.000 0.452 201 S N -0.427 115.272 115.700 -0.001 0.000 2.371 201 S HA 0.043 4.513 4.470 -0.000 0.000 0.219 201 S C 2.082 176.682 174.600 0.000 0.000 1.040 201 S CA 1.301 59.500 58.200 -0.001 0.000 0.958 201 S CB -0.430 nan 63.200 nan 0.000 0.860 201 S HN 0.973 nan 8.310 nan 0.000 0.487 202 N N 0.414 119.114 118.700 -0.000 0.000 2.467 202 N HA 0.549 5.289 4.740 -0.000 0.000 0.184 202 N C 0.714 176.226 175.510 0.003 0.000 1.106 202 N CA 1.077 54.127 53.050 -0.000 0.000 0.892 202 N CB -0.310 nan 38.487 nan 0.000 0.969 202 N HN 0.929 nan 8.380 nan 0.000 0.454 203 S N -0.600 115.104 115.700 0.007 0.000 2.638 203 S HA 0.727 5.197 4.470 -0.000 0.000 0.302 203 S C -0.530 174.081 174.600 0.018 0.000 1.096 203 S CA -0.595 57.612 58.200 0.012 0.000 0.953 203 S CB 1.448 nan 63.200 nan 0.000 1.107 203 S HN 0.289 nan 8.310 nan 0.000 0.503 204 V N 3.901 123.828 119.914 0.022 0.000 2.347 204 V HA 0.338 4.458 4.120 -0.000 0.000 0.280 204 V C -0.389 175.726 176.094 0.035 0.000 1.021 204 V CA -0.795 61.522 62.300 0.029 0.000 0.847 204 V CB 0.873 32.714 31.823 0.029 0.000 0.990 204 V HN 0.700 nan 8.190 nan 0.000 0.444 205 I N 3.035 123.628 120.570 0.038 0.000 2.533 205 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 205 I C 0.646 176.791 176.117 0.047 0.000 1.109 205 I CA -0.264 61.060 61.300 0.041 0.000 1.412 205 I CB -0.098 37.926 38.000 0.041 0.000 1.396 205 I HN 0.648 nan 8.210 nan 0.000 0.543 206 E N 4.671 124.906 120.200 0.058 0.000 2.480 206 E HA -0.019 4.331 4.350 -0.000 0.000 0.258 206 E C 0.931 177.570 176.600 0.065 0.000 0.984 206 E CA 0.203 56.645 56.400 0.070 0.000 0.930 206 E CB 0.896 30.657 29.700 0.102 0.000 0.936 206 E HN 0.452 nan 8.360 nan 0.000 0.466 207 V N 3.926 123.875 119.914 0.058 0.000 2.324 207 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 207 V C 2.031 178.166 176.094 0.069 0.000 1.060 207 V CA 2.584 64.913 62.300 0.049 0.000 1.042 207 V CB -0.414 31.433 31.823 0.041 0.000 0.650 207 V HN 0.864 nan 8.190 nan 0.000 0.450 208 S N -0.134 115.622 115.700 0.094 0.000 2.359 208 S HA -0.277 4.193 4.470 -0.000 0.000 0.223 208 S C 2.258 176.953 174.600 0.160 0.000 1.039 208 S CA 3.074 61.358 58.200 0.141 0.000 1.042 208 S CB -0.762 62.524 63.200 0.143 0.000 0.915 208 S HN 0.927 nan 8.310 nan 0.000 0.439 209 T N 0.090 114.729 114.554 0.143 0.000 2.867 209 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 209 T C 1.828 176.484 174.700 -0.074 0.000 1.057 209 T CA 1.327 63.446 62.100 0.032 0.000 1.136 209 T CB -0.666 68.203 68.868 0.002 0.000 0.874 209 T HN 0.302 nan 8.240 nan 0.000 0.466 210 L N 1.155 122.362 121.223 -0.028 0.000 2.046 210 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 210 L C 2.462 179.277 176.870 -0.091 0.000 1.077 210 L CA 2.156 56.948 54.840 -0.079 0.000 0.747 210 L CB -1.204 40.834 42.059 -0.036 0.000 0.896 210 L HN 0.451 nan 8.230 nan 0.000 0.432 211 H N -0.489 118.504 119.070 -0.127 0.000 2.321 211 H HA -0.060 4.496 4.556 0.000 0.000 0.300 211 H C 2.078 177.315 175.328 -0.151 0.000 1.087 211 H CA 1.730 57.702 56.048 -0.126 0.000 1.319 211 H CB -0.742 28.982 29.762 -0.062 0.000 1.379 211 H HN 0.377 nan 8.280 nan 0.000 0.501 212 G N 0.242 108.918 108.800 -0.207 0.000 2.450 212 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 212 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 212 G C 1.887 176.575 174.900 -0.352 0.000 1.130 212 G CA 1.009 45.929 45.100 -0.299 0.000 0.760 212 G HN 0.484 nan 8.290 nan 0.000 0.557 213 I N -0.055 120.256 120.570 -0.431 0.000 2.339 213 I HA 0.013 4.183 4.170 -0.000 0.000 0.245 213 I C 2.581 178.321 176.117 -0.628 0.000 1.096 213 I CA 0.420 61.295 61.300 -0.709 0.000 1.408 213 I CB -0.127 37.286 38.000 -0.978 0.000 1.092 213 I HN 0.100 nan 8.210 nan 0.000 0.423 214 L N 0.607 121.538 121.223 -0.486 0.000 2.131 214 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 214 L C 2.625 179.350 176.870 -0.242 0.000 1.092 214 L CA 1.379 55.982 54.840 -0.395 0.000 0.759 214 L CB -0.628 41.211 42.059 -0.366 0.000 0.903 214 L HN 0.339 nan 8.230 nan 0.000 0.435 215 S N -1.237 114.321 115.700 -0.237 0.000 2.537 215 S HA -0.141 4.329 4.470 -0.000 0.000 0.240 215 S C 1.630 176.152 174.600 -0.131 0.000 0.981 215 S CA 0.590 58.681 58.200 -0.182 0.000 0.948 215 S CB -0.168 62.859 63.200 -0.288 0.000 0.759 215 S HN 0.433 nan 8.310 nan 0.000 0.531 216 Q N 0.048 119.765 119.800 -0.139 0.000 2.319 216 Q HA 0.284 4.624 4.340 -0.000 0.000 0.202 216 Q C -0.195 175.821 176.000 0.028 0.000 0.896 216 Q CA 0.037 55.815 55.803 -0.041 0.000 0.942 216 Q CB 0.125 28.855 28.738 -0.013 0.000 1.083 216 Q HN 0.596 nan 8.270 nan 0.000 0.510 217 C N -0.003 119.292 119.300 -0.008 0.000 2.351 217 C HA 0.556 5.016 4.460 -0.000 0.000 0.326 217 C C 1.326 176.322 174.990 0.010 0.000 1.272 217 C CA -0.510 58.530 59.018 0.036 0.000 1.650 217 C CB 1.579 29.345 27.740 0.043 0.000 2.257 217 C HN 0.271 nan 8.230 nan 0.000 0.505 218 S N 0.356 116.073 115.700 0.028 0.000 2.628 218 S HA 0.083 4.553 4.470 -0.000 0.000 0.246 218 S C 0.833 175.448 174.600 0.025 0.000 1.062 218 S CA -0.113 58.097 58.200 0.016 0.000 1.028 218 S CB 0.082 63.292 63.200 0.016 0.000 0.985 218 S HN 0.765 nan 8.310 nan 0.000 0.551 219 K N 1.794 122.219 120.400 0.041 0.000 2.675 219 K HA 0.355 4.675 4.320 -0.000 0.000 0.213 219 K C -0.628 176.005 176.600 0.055 0.000 1.074 219 K CA -0.045 56.268 56.287 0.043 0.000 1.172 219 K CB 0.157 32.684 32.500 0.045 0.000 0.927 219 K HN 0.246 nan 8.250 nan 0.000 0.471 220 L N 1.278 122.535 121.223 0.056 0.000 2.349 220 L HA 0.121 4.461 4.340 -0.000 0.000 0.275 220 L C 1.127 178.030 176.870 0.054 0.000 1.115 220 L CA 0.097 54.980 54.840 0.072 0.000 0.820 220 L CB 1.004 43.106 42.059 0.071 0.000 1.135 220 L HN 0.247 nan 8.230 nan 0.000 0.445 221 Q N 0.947 120.783 119.800 0.061 0.000 2.245 221 Q HA 0.206 4.546 4.340 -0.000 0.000 0.236 221 Q C -0.205 175.826 176.000 0.052 0.000 0.842 221 Q CA 0.032 55.862 55.803 0.045 0.000 0.945 221 Q CB 1.009 29.769 28.738 0.036 0.000 1.122 221 Q HN 0.485 nan 8.270 nan 0.000 0.506 222 N N 0.925 119.672 118.700 0.078 0.000 2.519 222 N HA 0.339 5.079 4.740 -0.000 0.000 0.286 222 N C -2.170 173.422 175.510 0.136 0.000 1.079 222 N CA -0.274 52.831 53.050 0.092 0.000 0.878 222 N CB 1.925 40.467 38.487 0.092 0.000 1.375 222 N HN 0.010 nan 8.380 nan 0.000 0.514 223 L N 2.128 123.418 121.223 0.112 0.000 2.409 223 L HA 0.628 4.968 4.340 -0.000 0.000 0.272 223 L C -0.946 175.993 176.870 0.116 0.000 0.980 223 L CA -0.263 54.654 54.840 0.129 0.000 0.826 223 L CB 1.879 43.965 42.059 0.045 0.000 1.268 223 L HN 0.380 nan 8.230 nan 0.000 0.407 224 S N 5.341 121.140 115.700 0.166 0.000 2.647 224 S HA 0.643 5.113 4.470 -0.000 0.000 0.300 224 S C -0.303 174.378 174.600 0.135 0.000 1.129 224 S CA -0.516 57.759 58.200 0.125 0.000 1.029 224 S CB 0.729 64.000 63.200 0.118 0.000 1.007 224 S HN 0.721 nan 8.310 nan 0.000 0.484 225 L N 3.491 124.766 121.223 0.086 0.000 3.267 225 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 225 L C 0.711 177.623 176.870 0.070 0.000 1.260 225 L CA -0.248 54.638 54.840 0.076 0.000 1.034 225 L CB 0.305 42.374 42.059 0.016 0.000 1.413 225 L HN 0.697 nan 8.230 nan 0.000 0.594 226 E N 1.124 121.369 120.200 0.075 0.000 2.708 226 E HA -0.034 4.316 4.350 -0.000 0.000 0.260 226 E C 1.382 178.023 176.600 0.069 0.000 0.937 226 E CA 1.207 57.652 56.400 0.074 0.000 0.953 226 E CB 0.419 30.160 29.700 0.068 0.000 0.915 226 E HN 0.430 nan 8.360 nan 0.000 0.487 227 G N 3.672 112.519 108.800 0.079 0.000 2.284 227 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.261 227 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.261 227 G C 0.353 175.306 174.900 0.088 0.000 0.997 227 G CA 0.442 45.589 45.100 0.078 0.000 0.621 227 G HN 0.494 nan 8.290 nan 0.000 0.534 228 L N 0.592 121.863 121.223 0.080 0.000 2.417 228 L HA 0.543 4.883 4.340 -0.000 0.000 0.268 228 L C 1.014 177.939 176.870 0.092 0.000 1.158 228 L CA -0.920 53.966 54.840 0.076 0.000 0.819 228 L CB 0.826 42.921 42.059 0.060 0.000 1.112 228 L HN 0.237 nan 8.230 nan 0.000 0.458 229 R N 3.173 123.729 120.500 0.092 0.000 2.221 229 R HA 0.540 4.880 4.340 -0.000 0.000 0.327 229 R C -0.938 175.413 176.300 0.085 0.000 1.033 229 R CA 0.008 56.171 56.100 0.105 0.000 0.887 229 R CB 0.156 30.523 30.300 0.111 0.000 1.057 229 R HN 0.544 nan 8.270 nan 0.000 0.455 230 L N 1.929 123.219 121.223 0.112 0.000 2.849 230 L HA 0.681 5.021 4.340 -0.000 0.000 0.230 230 L C 0.191 177.115 176.870 0.090 0.000 1.589 230 L CA -0.976 53.906 54.840 0.071 0.000 1.664 230 L CB 0.821 42.889 42.059 0.014 0.000 2.392 230 L HN 0.863 nan 8.230 nan 0.000 0.586 231 S N -2.811 112.922 115.700 0.055 0.000 2.672 231 S HA 0.281 4.751 4.470 -0.000 0.000 0.271 231 S C -0.372 174.254 174.600 0.043 0.000 1.171 231 S CA -0.669 57.563 58.200 0.053 0.000 0.817 231 S CB 1.486 64.670 63.200 -0.027 0.000 1.150 231 S HN 0.480 nan 8.310 nan 0.000 0.478 232 D N 1.356 121.786 120.400 0.050 0.000 2.103 232 D HA 0.153 4.793 4.640 -0.000 0.000 0.199 232 D C -1.065 175.194 176.300 -0.069 0.000 0.978 232 D CA 1.159 55.188 54.000 0.047 0.000 0.829 232 D CB -1.519 39.325 40.800 0.075 0.000 0.981 232 D HN 0.436 nan 8.370 nan 0.000 0.464 233 P HA -0.132 nan 4.420 nan 0.000 0.216 233 P C 1.807 178.828 177.300 -0.466 0.000 1.154 233 P CA 0.829 63.751 63.100 -0.296 0.000 0.865 233 P CB 0.078 31.538 31.700 -0.400 0.000 0.789 234 I N -1.263 119.001 120.570 -0.510 0.000 2.315 234 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 234 I C 1.747 177.754 176.117 -0.183 0.000 1.117 234 I CA 1.374 62.469 61.300 -0.342 0.000 1.404 234 I CB -0.127 37.728 38.000 -0.241 0.000 1.071 234 I HN -0.200 nan 8.210 nan 0.000 0.419 235 V N 1.805 121.605 119.914 -0.190 0.000 2.323 235 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 235 V C 2.213 178.238 176.094 -0.116 0.000 1.041 235 V CA 1.922 64.097 62.300 -0.208 0.000 1.025 235 V CB -1.025 30.620 31.823 -0.297 0.000 0.656 235 V HN 0.476 nan 8.190 nan 0.000 0.451 236 N N 0.101 118.759 118.700 -0.070 0.000 2.104 236 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 236 N C 1.899 177.397 175.510 -0.021 0.000 1.024 236 N CA 2.052 55.084 53.050 -0.031 0.000 0.853 236 N CB -0.504 37.976 38.487 -0.012 0.000 1.008 236 N HN 0.420 nan 8.380 nan 0.000 0.424 237 T N 2.158 116.711 114.554 -0.002 0.000 2.788 237 T HA 0.009 4.359 4.350 -0.000 0.000 0.268 237 T C 2.090 176.779 174.700 -0.018 0.000 1.044 237 T CA 0.454 62.577 62.100 0.038 0.000 1.139 237 T CB -0.174 68.800 68.868 0.177 0.000 0.867 237 T HN 0.169 nan 8.240 nan 0.000 0.454 238 L N 0.901 122.090 121.223 -0.056 0.000 2.189 238 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 238 L C 2.817 179.654 176.870 -0.055 0.000 1.097 238 L CA 0.893 55.686 54.840 -0.079 0.000 0.764 238 L CB -0.646 41.343 42.059 -0.117 0.000 0.900 238 L HN 0.237 nan 8.230 nan 0.000 0.436 239 A N -0.170 122.624 122.820 -0.044 0.000 2.234 239 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 239 A C 2.228 179.801 177.584 -0.020 0.000 1.167 239 A CA 1.345 53.364 52.037 -0.030 0.000 0.698 239 A CB -0.359 18.626 19.000 -0.025 0.000 0.779 239 A HN 0.393 nan 8.150 nan 0.000 0.475 240 K N 0.084 120.472 120.400 -0.020 0.000 2.001 240 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 240 K C -0.014 176.581 176.600 -0.009 0.000 1.048 240 K CA 1.194 57.474 56.287 -0.013 0.000 0.932 240 K CB -0.276 32.215 32.500 -0.014 0.000 0.715 240 K HN 0.507 nan 8.250 nan 0.000 0.437 241 N N 1.625 120.318 118.700 -0.012 0.000 2.598 241 N HA -0.022 4.718 4.740 -0.000 0.000 0.300 241 N C 0.128 175.638 175.510 -0.000 0.000 1.224 241 N CA -0.065 52.983 53.050 -0.003 0.000 1.125 241 N CB 0.449 38.933 38.487 -0.005 0.000 1.468 241 N HN 0.044 nan 8.380 nan 0.000 0.504 242 S N 0.833 116.534 115.700 0.002 0.000 2.419 242 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 242 S C 0.994 175.599 174.600 0.008 0.000 1.016 242 S CA 0.719 58.921 58.200 0.004 0.000 0.974 242 S CB 0.017 63.220 63.200 0.005 0.000 0.786 242 S HN 0.596 nan 8.310 nan 0.000 0.492 243 N N 1.480 120.187 118.700 0.010 0.000 2.389 243 N HA 0.242 4.982 4.740 -0.000 0.000 0.237 243 N C -0.440 175.080 175.510 0.015 0.000 1.148 243 N CA 0.028 53.085 53.050 0.013 0.000 0.854 243 N CB -0.066 38.429 38.487 0.014 0.000 1.115 243 N HN 0.390 nan 8.380 nan 0.000 0.492 244 L N 0.568 121.800 121.223 0.015 0.000 2.490 244 L HA 0.018 4.358 4.340 -0.000 0.000 0.274 244 L C 1.404 178.285 176.870 0.018 0.000 1.201 244 L CA -0.085 54.766 54.840 0.018 0.000 0.869 244 L CB 1.056 43.123 42.059 0.014 0.000 1.123 244 L HN -0.061 nan 8.230 nan 0.000 0.484 245 V N 3.109 123.036 119.914 0.021 0.000 2.806 245 V HA 0.129 4.249 4.120 -0.000 0.000 0.239 245 V C 0.713 176.818 176.094 0.018 0.000 1.113 245 V CA 0.623 62.933 62.300 0.016 0.000 1.137 245 V CB 0.090 31.921 31.823 0.014 0.000 0.865 245 V HN 0.667 nan 8.190 nan 0.000 0.482 246 R N 0.625 121.140 120.500 0.025 0.000 2.437 246 R HA 0.624 4.964 4.340 -0.000 0.000 0.310 246 R C -1.608 174.715 176.300 0.039 0.000 0.955 246 R CA -0.523 55.594 56.100 0.028 0.000 0.851 246 R CB 2.205 32.521 30.300 0.027 0.000 1.161 246 R HN 0.146 nan 8.270 nan 0.000 0.446 247 L N 2.924 124.171 121.223 0.040 0.000 2.381 247 L HA 0.467 4.807 4.340 -0.000 0.000 0.274 247 L C -1.351 175.552 176.870 0.056 0.000 0.988 247 L CA -0.488 54.378 54.840 0.044 0.000 0.824 247 L CB 1.807 43.886 42.059 0.033 0.000 1.263 247 L HN 0.468 nan 8.230 nan 0.000 0.410 248 N N 5.187 123.925 118.700 0.062 0.000 2.524 248 N HA 0.401 5.141 4.740 -0.000 0.000 0.261 248 N C -0.577 174.978 175.510 0.075 0.000 0.998 248 N CA -0.292 52.803 53.050 0.075 0.000 0.915 248 N CB 1.098 39.631 38.487 0.077 0.000 1.187 248 N HN 0.797 nan 8.380 nan 0.000 0.507 249 L N 1.357 122.636 121.223 0.094 0.000 2.906 249 L HA 0.212 4.552 4.340 -0.000 0.000 0.255 249 L C 0.634 177.589 176.870 0.142 0.000 1.166 249 L CA -0.214 54.687 54.840 0.101 0.000 0.977 249 L CB 0.088 42.207 42.059 0.100 0.000 1.313 249 L HN 0.458 nan 8.230 nan 0.000 0.549 250 S N -0.056 115.729 115.700 0.143 0.000 2.558 250 S HA 0.210 4.680 4.470 -0.000 0.000 0.291 250 S C 1.449 176.134 174.600 0.141 0.000 1.306 250 S CA 0.419 58.716 58.200 0.162 0.000 1.056 250 S CB 0.978 64.281 63.200 0.172 0.000 0.836 250 S HN 0.566 nan 8.310 nan 0.000 0.504 251 G N 1.053 109.947 108.800 0.157 0.000 2.184 251 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 251 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 251 G C 0.397 175.373 174.900 0.127 0.000 0.975 251 G CA 0.132 45.326 45.100 0.157 0.000 0.642 251 G HN 1.049 nan 8.290 nan 0.000 0.536 252 C N 1.084 120.448 119.300 0.107 0.000 2.595 252 C HA 0.806 5.266 4.460 -0.000 0.000 0.384 252 C C 1.067 176.067 174.990 0.016 0.000 1.289 252 C CA 0.538 59.635 59.018 0.132 0.000 2.372 252 C CB 0.993 28.858 27.740 0.207 0.000 2.593 252 C HN 1.379 nan 8.230 nan 0.000 0.639 253 S N -0.606 115.120 115.700 0.042 0.000 2.636 253 S HA 0.723 5.193 4.470 -0.000 0.000 0.268 253 S C -0.182 174.435 174.600 0.027 0.000 1.159 253 S CA 0.275 58.321 58.200 -0.256 0.000 0.815 253 S CB 0.977 63.704 63.200 -0.789 0.000 1.130 253 S HN 2.437 nan 8.310 nan 0.000 0.471 254 G N 0.127 108.865 108.800 -0.103 0.000 2.130 254 G HA2 0.020 3.980 3.960 -0.000 0.000 0.216 254 G HA3 0.020 3.980 3.960 -0.000 0.000 0.216 254 G C -0.371 174.638 174.900 0.181 0.000 0.999 254 G CA 0.250 45.385 45.100 0.057 0.000 0.686 254 G HN 1.912 nan 8.290 nan 0.000 0.515 255 F N -0.170 119.801 119.950 0.036 0.000 2.613 255 F HA 0.865 5.392 4.527 -0.000 0.000 0.310 255 F C 0.151 176.064 175.800 0.189 0.000 1.085 255 F CA -1.215 56.835 58.000 0.083 0.000 0.945 255 F CB 0.754 39.788 39.000 0.057 0.000 1.298 255 F HN 0.370 nan 8.300 nan 0.000 0.455 256 S N -0.001 115.865 115.700 0.277 0.000 2.669 256 S HA 0.241 4.711 4.470 -0.000 0.000 0.270 256 S C 0.805 175.377 174.600 -0.047 0.000 1.225 256 S CA -0.122 58.172 58.200 0.157 0.000 0.991 256 S CB 1.089 64.424 63.200 0.224 0.000 0.987 256 S HN 0.870 nan 8.310 nan 0.000 0.552 257 E N 0.348 120.116 120.200 -0.719 0.000 2.209 257 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 257 E C 1.074 177.273 176.600 -0.668 0.000 0.993 257 E CA 1.218 57.008 56.400 -1.018 0.000 0.819 257 E CB -0.671 28.180 29.700 -1.414 0.000 0.745 257 E HN 0.724 nan 8.360 nan 0.000 0.477 258 F N 1.898 121.760 119.950 -0.146 0.000 2.118 258 F HA 0.122 4.649 4.527 -0.000 0.000 0.293 258 F C 2.824 178.592 175.800 -0.053 0.000 1.102 258 F CA 0.657 58.596 58.000 -0.101 0.000 1.247 258 F CB -0.590 38.364 39.000 -0.077 0.000 1.017 258 F HN 0.051 nan 8.300 nan 0.000 0.475 259 A N 0.507 123.447 122.820 0.199 0.000 1.908 259 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 259 A C 2.124 179.763 177.584 0.091 0.000 1.181 259 A CA 1.741 53.861 52.037 0.140 0.000 0.627 259 A CB -1.158 17.956 19.000 0.190 0.000 0.818 259 A HN 0.363 nan 8.150 nan 0.000 0.445 260 L N -0.119 121.198 121.223 0.156 0.000 2.013 260 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 260 L C 2.583 179.449 176.870 -0.007 0.000 1.073 260 L CA 2.780 57.700 54.840 0.132 0.000 0.753 260 L CB -0.776 41.389 42.059 0.176 0.000 0.890 260 L HN 0.645 nan 8.230 nan 0.000 0.432 261 Q N -1.450 118.292 119.800 -0.096 0.000 2.050 261 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 261 Q C 2.179 178.073 176.000 -0.177 0.000 0.980 261 Q CA 2.452 58.116 55.803 -0.231 0.000 0.840 261 Q CB -0.290 28.224 28.738 -0.372 0.000 0.898 261 Q HN 0.651 nan 8.270 nan 0.000 0.424 262 T N -0.240 114.261 114.554 -0.089 0.000 2.881 262 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 262 T C 1.732 176.404 174.700 -0.047 0.000 1.068 262 T CA 1.198 63.262 62.100 -0.061 0.000 1.131 262 T CB -0.172 68.683 68.868 -0.022 0.000 0.871 262 T HN 0.297 nan 8.240 nan 0.000 0.479 263 L N 0.420 121.619 121.223 -0.040 0.000 2.049 263 L HA 0.322 4.662 4.340 -0.000 0.000 0.203 263 L C 2.383 179.241 176.870 -0.020 0.000 1.074 263 L CA 1.502 56.319 54.840 -0.037 0.000 0.749 263 L CB -0.727 41.297 42.059 -0.059 0.000 0.907 263 L HN 0.318 nan 8.230 nan 0.000 0.439 264 L N -1.021 120.198 121.223 -0.007 0.000 2.046 264 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 264 L C 2.470 179.358 176.870 0.030 0.000 1.077 264 L CA 1.273 56.128 54.840 0.025 0.000 0.747 264 L CB -0.775 41.321 42.059 0.061 0.000 0.896 264 L HN 0.225 nan 8.230 nan 0.000 0.432 265 S N -0.798 114.905 115.700 0.005 0.000 2.387 265 S HA -0.232 4.238 4.470 -0.000 0.000 0.230 265 S C 2.184 176.791 174.600 0.012 0.000 1.035 265 S CA 1.807 60.015 58.200 0.014 0.000 1.014 265 S CB -0.255 62.916 63.200 -0.049 0.000 0.836 265 S HN 0.394 nan 8.310 nan 0.000 0.466 266 S N -0.388 115.311 115.700 -0.002 0.000 2.436 266 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 266 S C 0.771 175.374 174.600 0.006 0.000 1.014 266 S CA 0.223 58.423 58.200 -0.000 0.000 0.950 266 S CB -0.261 62.934 63.200 -0.009 0.000 0.784 266 S HN 0.558 nan 8.310 nan 0.000 0.504 267 C N 3.435 122.741 119.300 0.009 0.000 2.484 267 C HA 0.380 4.840 4.460 -0.000 0.000 0.494 267 C C 1.632 176.633 174.990 0.019 0.000 1.052 267 C CA -0.585 58.440 59.018 0.012 0.000 1.307 267 C CB -1.394 26.353 27.740 0.012 0.000 1.464 267 C HN 0.622 nan 8.230 nan 0.000 0.564 268 S N 0.856 116.567 115.700 0.017 0.000 2.603 268 S HA -0.051 4.419 4.470 -0.000 0.000 0.220 268 S C 1.268 175.877 174.600 0.015 0.000 0.967 268 S CA -0.100 58.111 58.200 0.019 0.000 0.920 268 S CB -0.283 62.928 63.200 0.018 0.000 0.773 268 S HN 0.914 nan 8.310 nan 0.000 0.529 269 R N -0.140 120.368 120.500 0.013 0.000 2.600 269 R HA 0.431 4.771 4.340 -0.000 0.000 0.392 269 R C -0.282 176.024 176.300 0.011 0.000 1.032 269 R CA -0.670 55.436 56.100 0.010 0.000 1.139 269 R CB -0.375 29.930 30.300 0.008 0.000 1.400 269 R HN 0.222 nan 8.270 nan 0.000 0.566 270 L N 2.375 123.607 121.223 0.015 0.000 2.559 270 L HA 0.025 4.365 4.340 -0.000 0.000 0.274 270 L C 0.710 177.589 176.870 0.016 0.000 1.205 270 L CA 0.911 55.761 54.840 0.018 0.000 0.907 270 L CB 1.122 43.196 42.059 0.024 0.000 1.153 270 L HN 0.250 nan 8.230 nan 0.000 0.490 271 D N 1.872 122.279 120.400 0.012 0.000 2.414 271 D HA 0.041 4.681 4.640 -0.000 0.000 0.237 271 D C -0.343 175.962 176.300 0.008 0.000 0.975 271 D CA 0.795 54.798 54.000 0.006 0.000 0.917 271 D CB 0.428 41.226 40.800 -0.003 0.000 1.061 271 D HN 0.709 nan 8.370 nan 0.000 0.480 272 E N 0.082 120.287 120.200 0.008 0.000 2.256 272 E HA 0.471 4.821 4.350 -0.000 0.000 0.268 272 E C -1.471 175.147 176.600 0.029 0.000 0.877 272 E CA -1.086 55.320 56.400 0.010 0.000 0.757 272 E CB 2.353 32.039 29.700 -0.022 0.000 1.183 272 E HN 0.096 nan 8.360 nan 0.000 0.418 273 L N 2.242 123.492 121.223 0.046 0.000 2.386 273 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 273 L C -1.508 175.414 176.870 0.086 0.000 0.993 273 L CA -0.416 54.463 54.840 0.066 0.000 0.819 273 L CB 1.968 44.072 42.059 0.075 0.000 1.294 273 L HN 0.794 nan 8.230 nan 0.000 0.414 274 N N 4.508 123.266 118.700 0.097 0.000 2.626 274 N HA 0.328 5.068 4.740 -0.000 0.000 0.249 274 N C -1.228 174.375 175.510 0.154 0.000 1.021 274 N CA -0.478 52.644 53.050 0.120 0.000 0.886 274 N CB 0.858 39.408 38.487 0.104 0.000 1.149 274 N HN 0.658 nan 8.380 nan 0.000 0.517 275 L N 3.740 125.080 121.223 0.194 0.000 3.030 275 L HA 0.338 4.678 4.340 -0.000 0.000 0.252 275 L C -0.398 176.669 176.870 0.328 0.000 1.316 275 L CA -0.307 54.692 54.840 0.266 0.000 0.975 275 L CB 0.004 42.236 42.059 0.289 0.000 1.357 275 L HN 0.438 nan 8.230 nan 0.000 0.534 276 S N -1.871 113.970 115.700 0.235 0.000 2.578 276 S HA 0.502 4.972 4.470 -0.000 0.000 0.283 276 S C -0.326 174.345 174.600 0.120 0.000 1.195 276 S CA -0.439 57.836 58.200 0.124 0.000 1.050 276 S CB 0.383 63.695 63.200 0.187 0.000 1.012 276 S HN 0.420 nan 8.310 nan 0.000 0.511 277 W N -0.047 121.049 121.300 -0.339 0.000 5.770 277 W HA -0.207 4.453 4.660 0.000 0.000 0.389 277 W C -0.308 176.076 176.519 -0.226 0.000 1.469 277 W CA -0.539 56.614 57.345 -0.321 0.000 0.975 277 W CB -2.393 26.977 29.460 -0.150 0.000 2.622 277 W HN 0.688 nan 8.180 nan 0.000 1.500 278 C N 2.467 121.620 119.300 -0.246 0.000 2.262 278 C HA 0.149 4.609 4.460 -0.000 0.000 0.413 278 C C 2.271 176.799 174.990 -0.770 0.000 1.019 278 C CA -0.266 58.402 59.018 -0.583 0.000 1.320 278 C CB -2.274 24.891 27.740 -0.958 0.000 1.657 278 C HN 0.453 nan 8.230 nan 0.000 0.510 279 F N 1.033 120.844 119.950 -0.232 0.000 2.147 279 F HA -0.195 4.332 4.527 -0.000 0.000 0.301 279 F C 1.614 177.315 175.800 -0.164 0.000 1.084 279 F CA 2.006 59.930 58.000 -0.127 0.000 1.268 279 F CB -0.794 38.194 39.000 -0.020 0.000 1.009 279 F HN 0.412 nan 8.300 nan 0.000 0.486 280 D N 0.164 119.921 120.400 -1.072 0.000 2.354 280 D HA -0.109 4.531 4.640 -0.000 0.000 0.216 280 D C 0.328 176.412 176.300 -0.358 0.000 0.970 280 D CA 0.932 54.528 54.000 -0.673 0.000 0.905 280 D CB -0.269 39.985 40.800 -0.911 0.000 0.903 280 D HN 0.355 nan 8.370 nan 0.000 0.508 281 F N -1.399 118.272 119.950 -0.464 0.000 2.598 281 F HA 0.631 5.158 4.527 -0.000 0.000 0.327 281 F C 0.305 175.970 175.800 -0.225 0.000 1.057 281 F CA -1.364 56.270 58.000 -0.611 0.000 0.957 281 F CB 0.279 38.262 39.000 -1.695 0.000 1.278 281 F HN -0.256 nan 8.300 nan 0.000 0.484 282 T N -2.315 112.385 114.554 0.243 0.000 2.892 282 T HA 0.350 4.700 4.350 -0.000 0.000 0.280 282 T C 0.650 175.391 174.700 0.069 0.000 1.004 282 T CA -0.356 61.852 62.100 0.178 0.000 0.950 282 T CB 0.864 69.816 68.868 0.140 0.000 1.309 282 T HN 0.711 nan 8.240 nan 0.000 0.592 283 E N 0.271 120.477 120.200 0.011 0.000 2.160 283 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 283 E C 2.106 178.621 176.600 -0.141 0.000 0.991 283 E CA 1.045 57.408 56.400 -0.060 0.000 0.810 283 E CB -0.178 29.499 29.700 -0.037 0.000 0.742 283 E HN 0.572 nan 8.360 nan 0.000 0.466 284 K N 0.209 120.516 120.400 -0.156 0.000 2.020 284 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 284 K C 2.048 178.379 176.600 -0.448 0.000 1.050 284 K CA 1.894 58.000 56.287 -0.302 0.000 0.929 284 K CB -0.308 31.962 32.500 -0.384 0.000 0.714 284 K HN 0.256 nan 8.250 nan 0.000 0.443 285 H N 0.065 118.813 119.070 -0.537 0.000 2.256 285 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 285 H C 2.194 177.072 175.328 -0.751 0.000 1.071 285 H CA 1.572 57.111 56.048 -0.849 0.000 1.280 285 H CB -0.650 28.064 29.762 -1.746 0.000 1.370 285 H HN -0.106 nan 8.280 nan 0.000 0.490 286 V N 0.946 120.517 119.914 -0.572 0.000 2.277 286 V HA -0.371 3.749 4.120 -0.000 0.000 0.253 286 V C 2.245 178.188 176.094 -0.251 0.000 1.067 286 V CA 2.276 64.329 62.300 -0.411 0.000 1.047 286 V CB -0.671 30.973 31.823 -0.299 0.000 0.649 286 V HN 0.475 nan 8.190 nan 0.000 0.447 287 Q N -0.845 118.827 119.800 -0.213 0.000 2.084 287 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 287 Q C 2.356 178.274 176.000 -0.137 0.000 0.978 287 Q CA 1.870 57.582 55.803 -0.152 0.000 0.844 287 Q CB -0.351 28.307 28.738 -0.133 0.000 0.898 287 Q HN 0.556 nan 8.270 nan 0.000 0.426 288 V N 1.026 120.844 119.914 -0.160 0.000 2.287 288 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 288 V C 2.260 178.366 176.094 0.021 0.000 1.053 288 V CA 1.886 64.168 62.300 -0.030 0.000 1.027 288 V CB -1.093 30.641 31.823 -0.148 0.000 0.646 288 V HN 0.457 nan 8.190 nan 0.000 0.447 289 A N 0.656 123.422 122.820 -0.090 0.000 1.859 289 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 289 A C 2.340 179.907 177.584 -0.028 0.000 1.198 289 A CA 2.887 54.898 52.037 -0.043 0.000 0.629 289 A CB -1.030 17.922 19.000 -0.080 0.000 0.830 289 A HN 0.763 nan 8.150 nan 0.000 0.446 290 V N -2.888 116.988 119.914 -0.064 0.000 2.913 290 V HA 0.122 4.242 4.120 -0.000 0.000 0.260 290 V C 2.282 178.306 176.094 -0.115 0.000 1.098 290 V CA 1.700 63.963 62.300 -0.063 0.000 1.121 290 V CB -1.254 30.533 31.823 -0.061 0.000 0.714 290 V HN 0.571 nan 8.190 nan 0.000 0.487 291 A N -0.206 122.501 122.820 -0.189 0.000 2.030 291 A HA 0.093 4.413 4.320 -0.000 0.000 0.215 291 A C 1.699 178.896 177.584 -0.645 0.000 1.164 291 A CA 1.204 52.989 52.037 -0.421 0.000 0.697 291 A CB -0.479 18.200 19.000 -0.535 0.000 0.827 291 A HN 0.750 nan 8.150 nan 0.000 0.457 292 H N -1.720 117.329 119.070 -0.035 0.000 2.923 292 H HA 0.340 4.896 4.556 0.000 0.000 0.268 292 H C -0.380 174.943 175.328 -0.009 0.000 1.148 292 H CA -0.356 55.678 56.048 -0.022 0.000 1.146 292 H CB 0.575 30.320 29.762 -0.028 0.000 1.607 292 H HN 0.159 nan 8.280 nan 0.000 0.566 293 V N 2.380 122.327 119.914 0.054 0.000 2.637 293 V HA 0.063 4.183 4.120 -0.000 0.000 0.296 293 V C 0.838 176.955 176.094 0.038 0.000 1.046 293 V CA -0.536 61.795 62.300 0.052 0.000 1.066 293 V CB 1.122 32.970 31.823 0.043 0.000 0.968 293 V HN 0.498 nan 8.190 nan 0.000 0.483 294 S N 2.828 118.551 115.700 0.039 0.000 2.584 294 S HA 0.119 4.589 4.470 -0.000 0.000 0.270 294 S C 0.855 175.468 174.600 0.022 0.000 1.346 294 S CA -0.357 57.860 58.200 0.029 0.000 1.018 294 S CB 0.542 63.758 63.200 0.027 0.000 0.899 294 S HN 0.754 nan 8.310 nan 0.000 0.542 295 E N 0.853 121.063 120.200 0.017 0.000 2.153 295 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 295 E C 2.005 178.612 176.600 0.013 0.000 0.988 295 E CA 1.529 57.938 56.400 0.015 0.000 0.811 295 E CB -0.686 29.021 29.700 0.011 0.000 0.746 295 E HN 0.970 nan 8.360 nan 0.000 0.466 296 T N 0.215 114.775 114.554 0.010 0.000 2.946 296 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 296 T C 1.107 175.811 174.700 0.008 0.000 1.104 296 T CA 0.268 62.371 62.100 0.004 0.000 1.114 296 T CB -0.161 68.710 68.868 0.005 0.000 0.867 296 T HN -0.046 nan 8.240 nan 0.000 0.513 297 I N 3.778 124.360 120.570 0.020 0.000 2.752 297 I HA -0.001 4.169 4.170 -0.000 0.000 0.289 297 I C 1.754 177.893 176.117 0.035 0.000 1.197 297 I CA 0.800 62.117 61.300 0.030 0.000 1.432 297 I CB 0.738 38.763 38.000 0.041 0.000 1.359 297 I HN 0.494 nan 8.210 nan 0.000 0.571 298 T N 3.121 117.697 114.554 0.037 0.000 2.989 298 T HA 0.192 4.542 4.350 -0.000 0.000 0.250 298 T C 0.528 175.282 174.700 0.091 0.000 0.981 298 T CA -0.218 61.916 62.100 0.056 0.000 0.980 298 T CB 0.462 69.350 68.868 0.033 0.000 1.133 298 T HN 0.567 nan 8.240 nan 0.000 0.489 299 Q N 1.067 120.899 119.800 0.054 0.000 2.327 299 Q HA 0.706 5.046 4.340 -0.000 0.000 0.270 299 Q C -2.021 174.021 176.000 0.070 0.000 1.022 299 Q CA -0.810 55.028 55.803 0.058 0.000 0.773 299 Q CB 2.709 31.398 28.738 -0.082 0.000 1.251 299 Q HN 0.297 nan 8.270 nan 0.000 0.457 300 L N 2.788 124.076 121.223 0.108 0.000 2.408 300 L HA 0.601 4.941 4.340 -0.000 0.000 0.268 300 L C -1.678 175.266 176.870 0.124 0.000 0.986 300 L CA -0.360 54.544 54.840 0.107 0.000 0.820 300 L CB 2.110 44.233 42.059 0.107 0.000 1.303 300 L HN 0.523 nan 8.230 nan 0.000 0.411 301 N N 4.647 123.423 118.700 0.127 0.000 2.576 301 N HA 0.369 5.109 4.740 -0.000 0.000 0.269 301 N C -1.464 174.143 175.510 0.161 0.000 1.058 301 N CA -0.228 52.904 53.050 0.137 0.000 0.860 301 N CB 0.674 39.239 38.487 0.130 0.000 1.249 301 N HN 0.732 nan 8.380 nan 0.000 0.525 302 L N 2.165 123.489 121.223 0.169 0.000 3.096 302 L HA 0.315 4.655 4.340 -0.000 0.000 0.247 302 L C 0.179 177.141 176.870 0.153 0.000 1.321 302 L CA -0.379 54.617 54.840 0.259 0.000 1.044 302 L CB -0.115 42.100 42.059 0.261 0.000 1.434 302 L HN 0.479 nan 8.230 nan 0.000 0.533 303 S N -1.533 114.121 115.700 -0.076 0.000 2.610 303 S HA 0.712 5.182 4.470 -0.000 0.000 0.273 303 S C 1.062 174.905 174.600 -1.262 0.000 1.274 303 S CA 0.197 58.179 58.200 -0.364 0.000 1.023 303 S CB 1.924 65.066 63.200 -0.097 0.000 0.962 303 S HN 0.533 nan 8.310 nan 0.000 0.523 304 G N 0.067 107.940 108.800 -1.544 0.000 2.184 304 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.206 304 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.206 304 G C -0.280 173.726 174.900 -1.490 0.000 0.995 304 G CA -0.339 43.194 45.100 -2.611 0.000 0.651 304 G HN 0.766 nan 8.290 nan 0.000 0.511 305 Y N 1.469 121.498 120.300 -0.452 0.000 2.888 305 Y HA 0.554 5.104 4.550 -0.000 0.000 0.341 305 Y C 1.860 177.697 175.900 -0.104 0.000 1.241 305 Y CA -0.753 57.234 58.100 -0.190 0.000 1.440 305 Y CB 0.375 38.798 38.460 -0.062 0.000 1.517 305 Y HN 0.093 nan 8.280 nan 0.000 0.518 306 R N 1.517 121.999 120.500 -0.030 0.000 2.122 306 R HA -0.244 4.096 4.340 -0.000 0.000 0.236 306 R C 1.755 178.102 176.300 0.078 0.000 1.129 306 R CA 2.300 58.423 56.100 0.038 0.000 0.925 306 R CB -0.083 30.254 30.300 0.061 0.000 0.850 306 R HN 0.440 nan 8.270 nan 0.000 0.431 307 K N -0.742 119.710 120.400 0.087 0.000 2.358 307 K HA 0.157 4.477 4.320 -0.000 0.000 0.197 307 K C 0.484 177.132 176.600 0.081 0.000 1.025 307 K CA 0.682 57.017 56.287 0.079 0.000 1.104 307 K CB 0.201 32.741 32.500 0.068 0.000 0.855 307 K HN 0.089 nan 8.250 nan 0.000 0.531 308 N N 0.455 119.221 118.700 0.110 0.000 2.236 308 N HA 0.077 4.817 4.740 -0.000 0.000 0.196 308 N C -0.849 174.690 175.510 0.049 0.000 1.114 308 N CA -0.071 53.028 53.050 0.082 0.000 0.859 308 N CB 0.568 39.119 38.487 0.106 0.000 0.982 308 N HN 0.154 nan 8.380 nan 0.000 0.493 309 L N 1.471 122.740 121.223 0.077 0.000 2.349 309 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 309 L C -0.841 176.059 176.870 0.049 0.000 0.996 309 L CA -0.371 54.502 54.840 0.056 0.000 0.825 309 L CB 1.579 43.704 42.059 0.110 0.000 1.243 309 L HN -0.086 nan 8.230 nan 0.000 0.412 310 Q N 2.641 122.455 119.800 0.024 0.000 2.496 310 Q HA 0.333 4.673 4.340 -0.000 0.000 0.286 310 Q C 0.184 176.189 176.000 0.009 0.000 1.103 310 Q CA -0.831 54.984 55.803 0.021 0.000 0.813 310 Q CB 2.472 31.216 28.738 0.011 0.000 1.444 310 Q HN 0.602 nan 8.270 nan 0.000 0.443 311 K N 0.610 121.015 120.400 0.008 0.000 2.071 311 K HA -0.308 4.012 4.320 -0.000 0.000 0.217 311 K C 1.901 178.485 176.600 -0.026 0.000 1.054 311 K CA 2.712 58.994 56.287 -0.008 0.000 0.937 311 K CB -0.286 32.209 32.500 -0.008 0.000 0.719 311 K HN 0.671 nan 8.250 nan 0.000 0.454 312 S N 0.620 116.307 115.700 -0.023 0.000 2.387 312 S HA -0.219 4.251 4.470 -0.000 0.000 0.230 312 S C 1.529 176.106 174.600 -0.038 0.000 1.035 312 S CA 1.714 59.896 58.200 -0.030 0.000 1.014 312 S CB -0.533 62.651 63.200 -0.026 0.000 0.836 312 S HN 0.383 nan 8.310 nan 0.000 0.466 313 D N 1.423 121.803 120.400 -0.033 0.000 2.144 313 D HA 0.009 4.649 4.640 -0.000 0.000 0.200 313 D C 1.961 178.238 176.300 -0.038 0.000 0.978 313 D CA 0.982 54.959 54.000 -0.038 0.000 0.833 313 D CB -0.355 40.426 40.800 -0.032 0.000 0.961 313 D HN 0.423 nan 8.370 nan 0.000 0.470 314 L N 0.831 122.030 121.223 -0.040 0.000 2.093 314 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 314 L C 2.286 179.101 176.870 -0.091 0.000 1.085 314 L CA 0.981 55.781 54.840 -0.068 0.000 0.755 314 L CB -0.069 41.923 42.059 -0.112 0.000 0.904 314 L HN -0.132 nan 8.230 nan 0.000 0.435 315 S N -0.593 115.060 115.700 -0.079 0.000 2.353 315 S HA -0.221 4.249 4.470 -0.000 0.000 0.222 315 S C 1.801 176.369 174.600 -0.053 0.000 1.035 315 S CA 1.979 60.139 58.200 -0.067 0.000 1.025 315 S CB -0.636 62.534 63.200 -0.050 0.000 0.902 315 S HN 0.559 nan 8.310 nan 0.000 0.440 316 T N 3.143 117.667 114.554 -0.050 0.000 2.607 316 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 316 T C 1.770 176.443 174.700 -0.046 0.000 1.049 316 T CA 1.376 63.445 62.100 -0.052 0.000 1.162 316 T CB -0.707 68.122 68.868 -0.065 0.000 0.863 316 T HN 0.253 nan 8.240 nan 0.000 0.424 317 L N 1.092 122.291 121.223 -0.041 0.000 1.997 317 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 317 L C 2.485 179.349 176.870 -0.010 0.000 1.074 317 L CA 1.666 56.493 54.840 -0.021 0.000 0.763 317 L CB -0.472 41.584 42.059 -0.005 0.000 0.890 317 L HN 0.143 nan 8.230 nan 0.000 0.434 318 V N -0.083 119.817 119.914 -0.023 0.000 2.343 318 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 318 V C 2.683 178.778 176.094 0.002 0.000 1.051 318 V CA 2.194 64.488 62.300 -0.011 0.000 1.036 318 V CB -0.855 30.940 31.823 -0.047 0.000 0.654 318 V HN 0.533 nan 8.190 nan 0.000 0.451 319 R N 0.180 120.674 120.500 -0.011 0.000 2.091 319 R HA -0.161 4.179 4.340 -0.000 0.000 0.238 319 R C 2.491 178.791 176.300 0.000 0.000 1.136 319 R CA 1.730 57.827 56.100 -0.005 0.000 0.959 319 R CB -0.128 30.161 30.300 -0.017 0.000 0.856 319 R HN 0.443 nan 8.270 nan 0.000 0.437 320 R N -1.016 119.479 120.500 -0.008 0.000 2.127 320 R HA 0.074 4.414 4.340 -0.000 0.000 0.217 320 R C 0.464 176.770 176.300 0.011 0.000 1.074 320 R CA 0.704 56.800 56.100 -0.007 0.000 0.991 320 R CB 0.363 30.645 30.300 -0.029 0.000 0.895 320 R HN 0.174 nan 8.270 nan 0.000 0.450 321 C N 2.566 121.880 119.300 0.023 0.000 2.566 321 C HA 0.277 4.737 4.460 -0.000 0.000 0.300 321 C C -1.246 173.783 174.990 0.066 0.000 1.147 321 C CA -1.441 57.601 59.018 0.040 0.000 1.644 321 C CB 0.791 28.556 27.740 0.042 0.000 1.691 321 C HN 0.297 nan 8.230 nan 0.000 0.440 322 P HA -0.108 nan 4.420 nan 0.000 0.225 322 P C 0.738 178.139 177.300 0.170 0.000 1.148 322 P CA 1.382 64.555 63.100 0.121 0.000 0.779 322 P CB 0.261 32.029 31.700 0.113 0.000 0.780 323 N N -0.230 118.524 118.700 0.090 0.000 2.336 323 N HA 0.092 4.832 4.740 -0.000 0.000 0.189 323 N C 0.806 176.365 175.510 0.082 0.000 1.113 323 N CA -0.050 53.020 53.050 0.034 0.000 0.858 323 N CB 0.040 38.492 38.487 -0.058 0.000 0.970 323 N HN 0.259 nan 8.380 nan 0.000 0.471 324 L N 1.030 122.325 121.223 0.120 0.000 2.593 324 L HA -0.082 4.258 4.340 -0.000 0.000 0.287 324 L C 1.379 178.353 176.870 0.173 0.000 1.243 324 L CA 0.020 54.941 54.840 0.136 0.000 0.890 324 L CB 0.694 42.835 42.059 0.137 0.000 1.134 324 L HN -0.109 nan 8.230 nan 0.000 0.502 325 V N 0.806 120.836 119.914 0.195 0.000 3.137 325 V HA 0.073 4.193 4.120 -0.000 0.000 0.236 325 V C -0.149 176.083 176.094 0.230 0.000 1.260 325 V CA 0.203 62.645 62.300 0.237 0.000 1.244 325 V CB 0.106 32.101 31.823 0.287 0.000 1.016 325 V HN 0.666 nan 8.190 nan 0.000 0.477 326 H N 0.567 119.695 119.070 0.097 0.000 2.511 326 H HA 0.726 5.282 4.556 0.000 0.000 0.328 326 H C -1.034 174.341 175.328 0.078 0.000 1.044 326 H CA -0.480 55.619 56.048 0.084 0.000 1.212 326 H CB 1.641 31.409 29.762 0.010 0.000 1.428 326 H HN 0.105 nan 8.280 nan 0.000 0.483 327 L N 3.403 124.718 121.223 0.153 0.000 2.404 327 L HA 0.370 4.710 4.340 -0.000 0.000 0.272 327 L C -1.163 175.766 176.870 0.100 0.000 0.980 327 L CA -0.513 54.408 54.840 0.135 0.000 0.836 327 L CB 1.430 43.578 42.059 0.147 0.000 1.238 327 L HN 0.572 nan 8.230 nan 0.000 0.408 328 D N 5.070 125.541 120.400 0.118 0.000 2.303 328 D HA 0.376 5.016 4.640 -0.000 0.000 0.236 328 D C -0.421 175.941 176.300 0.104 0.000 1.068 328 D CA -0.082 53.977 54.000 0.098 0.000 0.830 328 D CB 1.343 42.212 40.800 0.115 0.000 1.109 328 D HN 0.645 nan 8.370 nan 0.000 0.496 329 L N 2.600 123.876 121.223 0.089 0.000 3.255 329 L HA 0.210 4.550 4.340 -0.000 0.000 0.293 329 L C 0.403 177.308 176.870 0.058 0.000 1.302 329 L CA -0.403 54.496 54.840 0.099 0.000 0.977 329 L CB 0.634 42.790 42.059 0.162 0.000 1.390 329 L HN 0.145 nan 8.230 nan 0.000 0.588 330 S N 0.712 116.439 115.700 0.046 0.000 2.558 330 S HA -0.012 4.458 4.470 -0.000 0.000 0.288 330 S C 0.573 175.168 174.600 -0.008 0.000 1.318 330 S CA 0.116 58.345 58.200 0.048 0.000 1.056 330 S CB 0.272 63.544 63.200 0.120 0.000 0.853 330 S HN 0.513 nan 8.310 nan 0.000 0.505 331 D N 0.482 120.887 120.400 0.009 0.000 2.981 331 D HA -0.128 4.512 4.640 -0.000 0.000 0.223 331 D C -0.728 175.550 176.300 -0.037 0.000 1.151 331 D CA 0.724 54.721 54.000 -0.004 0.000 0.827 331 D CB -1.480 39.308 40.800 -0.021 0.000 1.101 331 D HN 0.434 nan 8.370 nan 0.000 0.426 332 S N 0.534 116.239 115.700 0.009 0.000 3.489 332 S HA 0.269 4.739 4.470 -0.000 0.000 0.227 332 S C 1.556 176.203 174.600 0.078 0.000 1.360 332 S CA -0.562 57.667 58.200 0.049 0.000 0.934 332 S CB 1.279 64.530 63.200 0.085 0.000 1.410 332 S HN 0.121 nan 8.310 nan 0.000 0.483 333 V N 2.170 122.137 119.914 0.089 0.000 3.241 333 V HA -0.085 4.035 4.120 -0.000 0.000 0.269 333 V C 1.753 177.908 176.094 0.101 0.000 1.151 333 V CA 1.238 63.611 62.300 0.123 0.000 1.158 333 V CB -0.620 31.302 31.823 0.165 0.000 0.764 333 V HN 0.723 nan 8.190 nan 0.000 0.508 334 M N -0.634 119.017 119.600 0.085 0.000 2.502 334 M HA 0.263 4.743 4.480 -0.000 0.000 0.243 334 M C 0.500 176.840 176.300 0.066 0.000 1.130 334 M CA 0.559 55.900 55.300 0.068 0.000 1.055 334 M CB -0.188 32.447 32.600 0.060 0.000 1.457 334 M HN 0.221 nan 8.290 nan 0.000 0.488 335 L N 1.136 122.412 121.223 0.088 0.000 2.290 335 L HA 0.254 4.594 4.340 -0.000 0.000 0.284 335 L C 0.301 177.228 176.870 0.094 0.000 1.078 335 L CA -0.015 54.890 54.840 0.107 0.000 0.815 335 L CB 0.634 42.794 42.059 0.168 0.000 1.162 335 L HN 0.081 nan 8.230 nan 0.000 0.435 336 K N 1.568 121.989 120.400 0.035 0.000 2.331 336 K HA 0.268 4.588 4.320 -0.000 0.000 0.238 336 K C 0.775 177.203 176.600 -0.287 0.000 1.058 336 K CA -0.860 55.388 56.287 -0.064 0.000 0.871 336 K CB 1.033 33.495 32.500 -0.065 0.000 1.292 336 K HN 0.543 nan 8.250 nan 0.000 0.470 337 N N 1.069 119.429 118.700 -0.567 0.000 2.453 337 N HA -0.180 4.560 4.740 -0.000 0.000 0.183 337 N C 0.637 175.706 175.510 -0.735 0.000 1.041 337 N CA 1.507 53.737 53.050 -1.367 0.000 0.900 337 N CB -0.235 37.632 38.487 -1.035 0.000 0.961 337 N HN 0.606 nan 8.380 nan 0.000 0.443 338 D N 1.326 121.539 120.400 -0.313 0.000 2.263 338 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 338 D C 2.033 178.313 176.300 -0.034 0.000 0.971 338 D CA 1.097 55.018 54.000 -0.131 0.000 0.867 338 D CB -1.042 39.710 40.800 -0.079 0.000 0.929 338 D HN 0.567 nan 8.370 nan 0.000 0.492 339 C N -1.519 117.783 119.300 0.003 0.000 2.514 339 C HA 0.214 4.674 4.460 -0.000 0.000 0.271 339 C C 2.378 177.527 174.990 0.265 0.000 1.399 339 C CA -0.629 58.446 59.018 0.096 0.000 1.765 339 C CB -1.590 26.208 27.740 0.095 0.000 1.893 339 C HN -0.011 nan 8.230 nan 0.000 0.531 340 F N 2.136 122.190 119.950 0.174 0.000 2.147 340 F HA -0.175 4.352 4.527 -0.000 0.000 0.301 340 F C 2.706 178.753 175.800 0.411 0.000 1.084 340 F CA 1.757 59.969 58.000 0.353 0.000 1.268 340 F CB -1.398 37.798 39.000 0.328 0.000 1.009 340 F HN 0.415 nan 8.300 nan 0.000 0.486 341 Q N -0.380 119.723 119.800 0.504 0.000 2.135 341 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 341 Q C 2.085 178.309 176.000 0.372 0.000 0.981 341 Q CA 1.725 57.801 55.803 0.455 0.000 0.856 341 Q CB -0.261 28.570 28.738 0.154 0.000 0.902 341 Q HN 0.346 nan 8.270 nan 0.000 0.425 342 E N 0.034 120.292 120.200 0.097 0.000 2.118 342 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 342 E C 1.357 177.891 176.600 -0.110 0.000 0.992 342 E CA 1.142 57.493 56.400 -0.082 0.000 0.804 342 E CB -0.155 29.384 29.700 -0.268 0.000 0.741 342 E HN 0.350 nan 8.360 nan 0.000 0.458 343 F N -1.101 118.891 119.950 0.070 0.000 2.333 343 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 343 F C 1.427 177.142 175.800 -0.142 0.000 1.083 343 F CA 0.360 58.306 58.000 -0.091 0.000 1.395 343 F CB -0.206 38.641 39.000 -0.256 0.000 1.056 343 F HN 0.040 nan 8.300 nan 0.000 0.529 344 F N 0.062 120.095 119.950 0.138 0.000 2.546 344 F HA -0.113 4.414 4.527 0.000 0.000 0.298 344 F C 1.910 177.730 175.800 0.035 0.000 1.120 344 F CA 0.903 58.947 58.000 0.074 0.000 1.456 344 F CB -0.613 38.421 39.000 0.056 0.000 1.088 344 F HN 0.058 nan 8.300 nan 0.000 0.572 345 Q N 0.001 119.905 119.800 0.173 0.000 2.360 345 Q HA 0.172 4.512 4.340 -0.000 0.000 0.202 345 Q C 0.085 176.132 176.000 0.078 0.000 0.915 345 Q CA 0.166 56.031 55.803 0.103 0.000 0.943 345 Q CB 0.343 29.126 28.738 0.075 0.000 1.064 345 Q HN 0.373 nan 8.270 nan 0.000 0.511 346 L N 2.110 123.380 121.223 0.079 0.000 2.314 346 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 346 L C 0.468 177.350 176.870 0.021 0.000 1.068 346 L CA -0.406 54.488 54.840 0.090 0.000 0.894 346 L CB 0.403 42.536 42.059 0.122 0.000 1.275 346 L HN 0.104 nan 8.230 nan 0.000 0.432 347 N N 1.445 120.105 118.700 -0.066 0.000 2.575 347 N HA -0.077 4.663 4.740 -0.000 0.000 0.192 347 N C 0.259 175.407 175.510 -0.603 0.000 1.200 347 N CA 0.942 53.785 53.050 -0.345 0.000 0.897 347 N CB 0.256 38.440 38.487 -0.505 0.000 0.990 347 N HN 0.594 nan 8.380 nan 0.000 0.449 348 Y N -0.758 119.558 120.300 0.028 0.000 2.610 348 Y HA 0.243 4.793 4.550 0.000 0.000 0.254 348 Y C 0.206 176.122 175.900 0.026 0.000 1.110 348 Y CA -0.842 57.275 58.100 0.028 0.000 1.238 348 Y CB 0.334 38.819 38.460 0.042 0.000 1.322 348 Y HN -0.103 nan 8.280 nan 0.000 0.547 349 L N 3.358 124.649 121.223 0.113 0.000 2.530 349 L HA 0.062 4.402 4.340 -0.000 0.000 0.273 349 L C 0.949 177.795 176.870 -0.040 0.000 1.141 349 L CA 0.968 55.840 54.840 0.053 0.000 0.905 349 L CB 0.440 42.515 42.059 0.026 0.000 1.202 349 L HN 0.436 nan 8.230 nan 0.000 0.473 350 Q N 2.293 122.062 119.800 -0.050 0.000 2.214 350 Q HA 0.235 4.575 4.340 -0.000 0.000 0.229 350 Q C -0.677 174.974 176.000 -0.582 0.000 0.835 350 Q CA -0.074 55.584 55.803 -0.242 0.000 0.953 350 Q CB 0.496 29.122 28.738 -0.186 0.000 1.131 350 Q HN 0.725 nan 8.270 nan 0.000 0.501 351 H N 0.877 119.772 119.070 -0.292 0.000 2.970 351 H HA 0.502 5.058 4.556 0.000 0.000 0.315 351 H C -1.777 173.408 175.328 -0.239 0.000 0.992 351 H CA -0.612 55.238 56.048 -0.330 0.000 1.363 351 H CB 1.685 31.085 29.762 -0.603 0.000 1.532 351 H HN 0.088 nan 8.280 nan 0.000 0.514 352 L N 1.852 122.966 121.223 -0.182 0.000 2.342 352 L HA 0.782 5.122 4.340 -0.000 0.000 0.271 352 L C -0.576 176.176 176.870 -0.196 0.000 1.008 352 L CA -0.284 54.417 54.840 -0.233 0.000 0.818 352 L CB 2.193 43.971 42.059 -0.470 0.000 1.296 352 L HN 0.506 nan 8.230 nan 0.000 0.427 353 S N 4.215 119.829 115.700 -0.143 0.000 2.672 353 S HA 0.628 5.098 4.470 -0.000 0.000 0.291 353 S C -0.570 173.986 174.600 -0.073 0.000 1.145 353 S CA -0.510 57.636 58.200 -0.090 0.000 1.013 353 S CB 0.647 63.852 63.200 0.008 0.000 1.017 353 S HN 0.691 nan 8.310 nan 0.000 0.487 354 L N 3.379 124.547 121.223 -0.092 0.000 3.288 354 L HA 0.334 4.674 4.340 -0.000 0.000 0.293 354 L C 0.214 177.067 176.870 -0.030 0.000 1.294 354 L CA -0.279 54.534 54.840 -0.045 0.000 1.006 354 L CB 0.860 42.880 42.059 -0.065 0.000 1.407 354 L HN 0.483 nan 8.230 nan 0.000 0.592 355 S N 0.790 116.491 115.700 0.002 0.000 2.546 355 S HA 0.136 4.606 4.470 -0.000 0.000 0.290 355 S C 0.931 175.504 174.600 -0.044 0.000 1.290 355 S CA 0.017 58.237 58.200 0.032 0.000 1.069 355 S CB 0.397 63.712 63.200 0.192 0.000 0.846 355 S HN 0.492 nan 8.310 nan 0.000 0.495 356 R N -0.617 119.768 120.500 -0.190 0.000 3.878 356 R HA -0.163 4.177 4.340 -0.000 0.000 0.330 356 R C -0.682 175.269 176.300 -0.581 0.000 1.186 356 R CA 0.570 56.326 56.100 -0.572 0.000 0.885 356 R CB -2.576 27.540 30.300 -0.307 0.000 1.377 356 R HN 0.629 nan 8.270 nan 0.000 0.523 357 C N 1.607 120.754 119.300 -0.254 0.000 2.615 357 C HA 0.156 4.616 4.460 -0.000 0.000 0.503 357 C C 1.618 176.578 174.990 -0.050 0.000 1.039 357 C CA -0.612 58.363 59.018 -0.071 0.000 1.226 357 C CB -1.788 25.973 27.740 0.035 0.000 1.447 357 C HN 0.372 nan 8.230 nan 0.000 0.572 358 Y N 0.071 120.416 120.300 0.075 0.000 2.332 358 Y HA -0.222 4.328 4.550 -0.000 0.000 0.283 358 Y C 1.949 177.881 175.900 0.053 0.000 1.186 358 Y CA 1.330 59.467 58.100 0.063 0.000 1.266 358 Y CB -0.178 38.316 38.460 0.056 0.000 0.973 358 Y HN 0.549 nan 8.280 nan 0.000 0.548 359 D N -0.110 120.394 120.400 0.173 0.000 2.339 359 D HA 0.126 4.766 4.640 -0.000 0.000 0.217 359 D C 0.128 176.471 176.300 0.070 0.000 1.050 359 D CA 0.261 54.327 54.000 0.110 0.000 0.856 359 D CB 0.043 40.894 40.800 0.084 0.000 0.922 359 D HN 0.267 nan 8.370 nan 0.000 0.518 360 I N 1.985 122.602 120.570 0.079 0.000 2.436 360 I HA 0.049 4.219 4.170 -0.000 0.000 0.289 360 I C 0.686 176.842 176.117 0.064 0.000 1.083 360 I CA -0.312 61.030 61.300 0.070 0.000 1.372 360 I CB 0.810 38.901 38.000 0.152 0.000 1.408 360 I HN -0.293 nan 8.210 nan 0.000 0.516 361 I N 9.851 130.440 120.570 0.031 0.000 2.671 361 I HA -0.016 4.154 4.170 -0.000 0.000 0.285 361 I C -1.237 174.916 176.117 0.060 0.000 1.148 361 I CA -1.111 60.211 61.300 0.037 0.000 1.386 361 I CB 0.210 38.218 38.000 0.014 0.000 1.406 361 I HN 0.415 nan 8.210 nan 0.000 0.540 362 P HA -0.263 nan 4.420 nan 0.000 0.216 362 P C 1.168 178.506 177.300 0.064 0.000 1.167 362 P CA 1.497 64.633 63.100 0.059 0.000 0.933 362 P CB 0.190 31.916 31.700 0.043 0.000 0.793 363 E N -1.224 119.006 120.200 0.050 0.000 2.187 363 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 363 E C 1.864 178.509 176.600 0.075 0.000 1.004 363 E CA 2.014 58.443 56.400 0.049 0.000 0.813 363 E CB -1.499 28.223 29.700 0.037 0.000 0.736 363 E HN 0.469 nan 8.360 nan 0.000 0.468 364 T N -1.603 113.008 114.554 0.096 0.000 3.051 364 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 364 T C 1.778 176.653 174.700 0.291 0.000 1.127 364 T CA 0.411 62.597 62.100 0.143 0.000 1.107 364 T CB -0.270 68.637 68.868 0.065 0.000 0.898 364 T HN 0.102 nan 8.240 nan 0.000 0.517 365 L N -0.125 121.243 121.223 0.240 0.000 2.127 365 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 365 L C 2.556 179.475 176.870 0.081 0.000 1.089 365 L CA 0.784 55.729 54.840 0.176 0.000 0.757 365 L CB -0.826 41.259 42.059 0.044 0.000 0.899 365 L HN 0.270 nan 8.230 nan 0.000 0.434 366 L N 0.726 121.996 121.223 0.077 0.000 2.085 366 L HA -0.328 4.012 4.340 -0.000 0.000 0.218 366 L C 2.481 179.401 176.870 0.084 0.000 1.080 366 L CA 2.193 57.066 54.840 0.054 0.000 0.776 366 L CB -0.673 41.422 42.059 0.060 0.000 0.891 366 L HN 0.352 nan 8.230 nan 0.000 0.437 367 E N -0.847 119.451 120.200 0.164 0.000 2.273 367 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 367 E C 2.052 178.781 176.600 0.215 0.000 1.002 367 E CA 1.324 57.871 56.400 0.246 0.000 0.828 367 E CB -0.212 29.717 29.700 0.382 0.000 0.747 367 E HN 0.678 nan 8.360 nan 0.000 0.491 368 L N -0.588 120.633 121.223 -0.002 0.000 2.395 368 L HA 0.063 4.403 4.340 -0.000 0.000 0.218 368 L C 2.322 179.090 176.870 -0.169 0.000 1.130 368 L CA 0.511 55.217 54.840 -0.223 0.000 0.826 368 L CB -0.109 41.664 42.059 -0.475 0.000 0.941 368 L HN 0.195 nan 8.230 nan 0.000 0.451 369 G N -0.637 108.129 108.800 -0.057 0.000 2.776 369 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.209 369 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.209 369 G C 1.248 176.193 174.900 0.075 0.000 1.145 369 G CA -0.009 45.086 45.100 -0.008 0.000 0.791 369 G HN 0.365 nan 8.290 nan 0.000 0.530 370 E N -0.364 119.898 120.200 0.103 0.000 2.489 370 E HA 0.156 4.506 4.350 -0.000 0.000 0.193 370 E C 0.249 176.971 176.600 0.204 0.000 1.057 370 E CA -0.382 56.156 56.400 0.230 0.000 0.866 370 E CB 0.041 29.994 29.700 0.423 0.000 0.916 370 E HN 0.375 nan 8.360 nan 0.000 0.500 371 I N 2.937 123.450 120.570 -0.095 0.000 2.308 371 I HA 0.034 4.204 4.170 -0.000 0.000 0.293 371 I C -1.272 174.799 176.117 -0.076 0.000 1.078 371 I CA -1.528 59.637 61.300 -0.225 0.000 1.292 371 I CB 0.919 38.689 38.000 -0.384 0.000 1.423 371 I HN -0.040 nan 8.210 nan 0.000 0.493 372 P HA -0.232 nan 4.420 nan 0.000 0.218 372 P C 1.036 178.294 177.300 -0.071 0.000 1.152 372 P CA 1.881 64.956 63.100 -0.040 0.000 0.857 372 P CB -0.056 31.628 31.700 -0.027 0.000 0.787 373 T N -4.206 110.299 114.554 -0.083 0.000 3.069 373 T HA 0.219 4.569 4.350 -0.000 0.000 0.252 373 T C 0.745 175.388 174.700 -0.094 0.000 1.053 373 T CA -0.534 61.520 62.100 -0.078 0.000 0.964 373 T CB -0.635 68.191 68.868 -0.070 0.000 1.005 373 T HN -0.099 nan 8.240 nan 0.000 0.532 374 L N 2.287 123.442 121.223 -0.114 0.000 2.559 374 L HA 0.213 4.553 4.340 -0.000 0.000 0.274 374 L C 0.968 177.752 176.870 -0.142 0.000 1.205 374 L CA 0.544 55.283 54.840 -0.168 0.000 0.907 374 L CB 0.488 42.431 42.059 -0.193 0.000 1.153 374 L HN -0.084 nan 8.230 nan 0.000 0.490 375 K N 2.013 122.248 120.400 -0.274 0.000 2.424 375 K HA 0.238 4.558 4.320 -0.000 0.000 0.198 375 K C 0.159 176.579 176.600 -0.300 0.000 1.190 375 K CA 0.856 56.987 56.287 -0.259 0.000 0.935 375 K CB 0.474 32.783 32.500 -0.318 0.000 1.087 375 K HN 0.778 nan 8.250 nan 0.000 0.524 376 T N -0.756 113.560 114.554 -0.397 0.000 2.909 376 T HA 0.634 4.984 4.350 -0.000 0.000 0.299 376 T C -1.142 173.400 174.700 -0.264 0.000 1.073 376 T CA -0.862 61.070 62.100 -0.280 0.000 0.999 376 T CB 1.855 70.612 68.868 -0.185 0.000 1.098 376 T HN -0.066 nan 8.240 nan 0.000 0.477 377 L N 2.387 123.466 121.223 -0.240 0.000 2.457 377 L HA 0.458 4.798 4.340 -0.000 0.000 0.266 377 L C -0.946 175.759 176.870 -0.276 0.000 0.979 377 L CA -0.394 54.289 54.840 -0.263 0.000 0.857 377 L CB 1.877 43.764 42.059 -0.287 0.000 1.213 377 L HN 0.663 nan 8.230 nan 0.000 0.418 378 Q N 4.191 123.846 119.800 -0.242 0.000 2.314 378 Q HA 0.344 4.684 4.340 -0.000 0.000 0.257 378 Q C -0.468 175.344 176.000 -0.314 0.000 0.975 378 Q CA 0.014 55.626 55.803 -0.319 0.000 0.933 378 Q CB 2.169 30.848 28.738 -0.099 0.000 1.195 378 Q HN 0.481 nan 8.270 nan 0.000 0.426 379 V N 5.631 125.267 119.914 -0.463 0.000 2.637 379 V HA 0.272 4.392 4.120 -0.000 0.000 0.296 379 V C -0.952 175.001 176.094 -0.235 0.000 1.118 379 V CA -0.325 61.813 62.300 -0.269 0.000 1.230 379 V CB -0.229 31.461 31.823 -0.222 0.000 1.360 379 V HN 0.632 nan 8.190 nan 0.000 0.620 380 F N 1.580 121.499 119.950 -0.051 0.000 2.471 380 F HA 0.505 5.032 4.527 0.000 0.000 0.353 380 F C 1.658 177.422 175.800 -0.060 0.000 1.113 380 F CA 1.400 59.375 58.000 -0.042 0.000 1.262 380 F CB 1.201 40.186 39.000 -0.025 0.000 1.146 380 F HN 0.471 nan 8.300 nan 0.000 0.578 381 G N 2.757 111.688 108.800 0.217 0.000 2.168 381 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.263 381 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.263 381 G C 0.521 175.456 174.900 0.059 0.000 0.977 381 G CA 0.650 45.821 45.100 0.118 0.000 0.659 381 G HN 0.868 nan 8.290 nan 0.000 0.533 382 I N -3.279 117.306 120.570 0.024 0.000 4.338 382 I HA 0.537 4.707 4.170 -0.000 0.000 0.329 382 I C -0.071 176.069 176.117 0.037 0.000 1.378 382 I CA -0.427 60.885 61.300 0.020 0.000 1.170 382 I CB 0.893 38.866 38.000 -0.045 0.000 1.206 382 I HN -0.071 nan 8.210 nan 0.000 0.432 383 V N 3.370 123.302 119.914 0.031 0.000 2.378 383 V HA 0.488 4.608 4.120 -0.000 0.000 0.288 383 V C -2.377 173.736 176.094 0.032 0.000 1.016 383 V CA -1.354 60.958 62.300 0.021 0.000 0.840 383 V CB 1.032 32.846 31.823 -0.014 0.000 0.994 383 V HN 0.060 nan 8.190 nan 0.000 0.431 384 P HA 0.198 nan 4.420 nan 0.000 0.271 384 P C 0.642 177.957 177.300 0.024 0.000 1.216 384 P CA -0.215 62.906 63.100 0.034 0.000 0.771 384 P CB 0.692 32.412 31.700 0.033 0.000 0.864 385 D N 2.823 123.239 120.400 0.026 0.000 2.192 385 D HA -0.216 4.424 4.640 -0.000 0.000 0.189 385 D C 2.137 178.444 176.300 0.011 0.000 1.007 385 D CA 2.240 56.251 54.000 0.018 0.000 0.859 385 D CB -0.705 40.107 40.800 0.021 0.000 0.936 385 D HN 0.590 nan 8.370 nan 0.000 0.447 386 G N 0.578 109.385 108.800 0.013 0.000 2.631 386 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.219 386 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.219 386 G C 1.723 176.627 174.900 0.007 0.000 1.214 386 G CA 2.870 47.976 45.100 0.010 0.000 0.785 386 G HN 0.464 nan 8.290 nan 0.000 0.596 387 T N -0.795 113.764 114.554 0.009 0.000 2.951 387 T HA 0.029 4.379 4.350 -0.000 0.000 0.268 387 T C 2.336 177.034 174.700 -0.005 0.000 1.073 387 T CA 1.254 63.357 62.100 0.005 0.000 1.134 387 T CB -0.191 68.684 68.868 0.012 0.000 0.884 387 T HN 0.136 nan 8.240 nan 0.000 0.479 388 L N 1.133 122.352 121.223 -0.007 0.000 2.079 388 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 388 L C 2.476 179.330 176.870 -0.027 0.000 1.081 388 L CA 1.825 56.651 54.840 -0.023 0.000 0.752 388 L CB -0.890 41.158 42.059 -0.019 0.000 0.896 388 L HN 0.166 nan 8.230 nan 0.000 0.433 389 Q N -0.867 118.924 119.800 -0.016 0.000 2.230 389 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 389 Q C 2.161 178.151 176.000 -0.018 0.000 0.963 389 Q CA 1.458 57.252 55.803 -0.016 0.000 0.866 389 Q CB -0.216 28.517 28.738 -0.008 0.000 0.931 389 Q HN 0.527 nan 8.270 nan 0.000 0.452 390 L N -0.760 120.455 121.223 -0.013 0.000 2.005 390 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 390 L C 2.023 178.882 176.870 -0.018 0.000 1.072 390 L CA 0.632 55.466 54.840 -0.010 0.000 0.744 390 L CB -0.511 41.547 42.059 -0.003 0.000 0.895 390 L HN 0.267 nan 8.230 nan 0.000 0.433 391 L N 0.218 121.426 121.223 -0.024 0.000 2.021 391 L HA -0.295 4.045 4.340 -0.000 0.000 0.215 391 L C 2.553 179.387 176.870 -0.059 0.000 1.074 391 L CA 1.932 56.749 54.840 -0.039 0.000 0.760 391 L CB -0.519 41.511 42.059 -0.049 0.000 0.889 391 L HN 0.123 nan 8.230 nan 0.000 0.433 392 K N -0.758 119.604 120.400 -0.063 0.000 2.063 392 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 392 K C 1.995 178.559 176.600 -0.060 0.000 1.048 392 K CA 1.934 58.176 56.287 -0.076 0.000 0.928 392 K CB -0.200 32.261 32.500 -0.064 0.000 0.713 392 K HN 0.479 nan 8.250 nan 0.000 0.442 393 E N -0.022 120.155 120.200 -0.037 0.000 2.268 393 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 393 E C 1.801 178.392 176.600 -0.016 0.000 0.995 393 E CA 0.716 57.102 56.400 -0.023 0.000 0.836 393 E CB 0.068 29.761 29.700 -0.013 0.000 0.763 393 E HN 0.324 nan 8.360 nan 0.000 0.491 394 A N 0.576 123.384 122.820 -0.019 0.000 1.970 394 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 394 A C 1.317 178.900 177.584 -0.001 0.000 1.170 394 A CA 0.605 52.639 52.037 -0.005 0.000 0.645 394 A CB 0.121 19.120 19.000 -0.002 0.000 0.816 394 A HN 0.128 nan 8.150 nan 0.000 0.447 395 L N 0.122 121.314 121.223 -0.052 0.000 2.732 395 L HA 0.257 4.597 4.340 -0.000 0.000 0.246 395 L C -1.858 174.889 176.870 -0.205 0.000 1.407 395 L CA -1.297 53.474 54.840 -0.115 0.000 0.861 395 L CB 0.987 42.907 42.059 -0.232 0.000 1.161 395 L HN 0.104 nan 8.230 nan 0.000 0.510 396 P HA -0.215 nan 4.420 nan 0.000 0.222 396 P C 0.984 178.251 177.300 -0.054 0.000 1.142 396 P CA 1.594 64.663 63.100 -0.052 0.000 0.788 396 P CB -0.032 31.671 31.700 0.006 0.000 0.767 397 H N -2.297 116.746 119.070 -0.044 0.000 2.535 397 H HA 0.230 4.786 4.556 -0.000 0.000 0.273 397 H C 1.152 176.439 175.328 -0.068 0.000 0.983 397 H CA -0.265 55.753 56.048 -0.049 0.000 1.238 397 H CB -0.903 28.831 29.762 -0.048 0.000 1.412 397 H HN 0.049 nan 8.280 nan 0.000 0.562 398 L N 1.271 122.105 121.223 -0.648 0.000 2.418 398 L HA 0.180 4.520 4.340 -0.000 0.000 0.265 398 L C -0.110 176.615 176.870 -0.242 0.000 1.143 398 L CA -0.609 53.963 54.840 -0.447 0.000 0.809 398 L CB 1.201 42.970 42.059 -0.483 0.000 1.124 398 L HN 0.276 nan 8.230 nan 0.000 0.456 399 Q N 3.127 122.810 119.800 -0.196 0.000 2.430 399 Q HA 0.490 4.830 4.340 -0.000 0.000 0.245 399 Q C -1.099 174.802 176.000 -0.164 0.000 1.021 399 Q CA 0.137 55.856 55.803 -0.139 0.000 0.867 399 Q CB 0.631 29.309 28.738 -0.101 0.000 1.210 399 Q HN 0.363 nan 8.270 nan 0.000 0.487 400 I N 2.818 123.289 120.570 -0.165 0.000 2.530 400 I HA 0.468 4.638 4.170 -0.000 0.000 0.297 400 I C 0.062 176.057 176.117 -0.202 0.000 1.011 400 I CA -0.764 60.412 61.300 -0.206 0.000 1.107 400 I CB 2.069 39.946 38.000 -0.205 0.000 1.285 400 I HN 0.584 nan 8.210 nan 0.000 0.436 401 N N 0.000 118.501 118.700 -0.332 0.000 1.763 401 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 401 N CA 0.000 52.842 53.050 -0.348 0.000 0.885 401 N CB 0.000 38.398 38.487 -0.149 0.000 1.341 401 N HN 0.000 nan 8.380 nan 0.000 0.667