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 2c4l_1_A DATA FIRST_RESID 82 DATA SEQUENCE RDFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTREPY VScDPDEcRF DATA SEQUENCE YALSQGTTIR GKHSNGTIHD RSQYRALISW PLSSPPTYNS RVEcIGWSST DATA SEQUENCE ScHDGKTRMS IcISGPNNNA SAVIWYNRRP VTEINTWARN ILRTQESEcV DATA SEQUENCE cHNGVcPVVF TDGSATGPAE TRIYYFKEGK ILKWEPLAGT AKHIEEcScY DATA SEQUENCE GERAEITcTc RDNWQGSNRP VIRIDPVAMT HTSQYIcSPV LTDNPRPNDP DATA SEQUENCE TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW LGRTISIASR SGYEMLKVPN DATA SEQUENCE ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM WAEGEcYRAc FYVELIRGRP DATA SEQUENCE KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG AKIEYFL 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 82 R HA 0.000 nan 4.340 nan 0.000 0.208 82 R C 0.000 176.256 176.300 -0.074 0.000 0.893 82 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 82 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 83 D N 1.431 121.819 120.400 -0.020 0.000 2.217 83 D HA 0.398 5.039 4.640 0.002 0.000 0.248 83 D C -0.560 175.758 176.300 0.031 0.000 1.008 83 D CA -0.434 53.532 54.000 -0.057 0.000 0.914 83 D CB 1.094 41.912 40.800 0.030 0.000 1.182 83 D HN -0.191 nan 8.370 nan 0.000 0.451 84 F N 1.311 121.343 119.950 0.136 0.000 2.572 84 F HA -0.006 4.523 4.527 0.003 0.000 0.370 84 F C 1.418 177.313 175.800 0.159 0.000 1.103 84 F CA -0.220 57.875 58.000 0.159 0.000 1.286 84 F CB -0.168 38.891 39.000 0.099 0.000 1.105 84 F HN 0.158 nan 8.300 nan 0.000 0.583 85 N N 2.843 121.814 118.700 0.451 0.000 2.492 85 N HA 0.065 4.806 4.740 0.002 0.000 0.262 85 N C -0.931 174.648 175.510 0.116 0.000 1.202 85 N CA -0.013 53.205 53.050 0.280 0.000 0.926 85 N CB 0.230 38.871 38.487 0.258 0.000 1.078 85 N HN 0.410 nan 8.380 nan 0.000 0.454 86 N N 2.743 121.480 118.700 0.062 0.000 2.361 86 N HA 0.290 5.031 4.740 0.002 0.000 0.302 86 N C -0.780 174.884 175.510 0.256 0.000 1.074 86 N CA -0.487 52.567 53.050 0.006 0.000 0.850 86 N CB 1.320 39.778 38.487 -0.048 0.000 1.228 86 N HN 0.446 nan 8.380 nan 0.000 0.491 87 L N 1.667 123.220 121.223 0.549 0.000 2.384 87 L HA 0.148 4.490 4.340 0.002 0.000 0.258 87 L C 1.496 178.561 176.870 0.325 0.000 1.266 87 L CA -0.080 55.025 54.840 0.441 0.000 1.162 87 L CB -0.730 41.517 42.059 0.313 0.000 1.375 87 L HN 0.671 nan 8.230 nan 0.000 0.420 88 T N -2.772 111.919 114.554 0.230 0.000 3.060 88 T HA 0.151 4.503 4.350 0.002 0.000 0.249 88 T C 0.760 175.415 174.700 -0.075 0.000 1.079 88 T CA -0.102 62.045 62.100 0.079 0.000 1.013 88 T CB 0.205 69.107 68.868 0.057 0.000 0.975 88 T HN 0.301 nan 8.240 nan 0.000 0.518 89 K N 0.842 121.062 120.400 -0.299 0.000 2.156 89 K HA 0.648 4.970 4.320 0.002 0.000 0.250 89 K C 0.386 176.799 176.600 -0.311 0.000 0.955 89 K CA -1.011 54.954 56.287 -0.535 0.000 0.855 89 K CB 1.719 33.516 32.500 -1.171 0.000 1.101 89 K HN 0.218 nan 8.250 nan 0.000 0.434 90 G N 0.996 109.686 108.800 -0.183 0.000 2.547 90 G HA2 0.362 4.323 3.960 0.002 0.000 0.291 90 G HA3 0.362 4.323 3.960 0.002 0.000 0.291 90 G C -0.220 174.671 174.900 -0.015 0.000 1.211 90 G CA -0.865 44.217 45.100 -0.030 0.000 0.950 90 G HN 0.382 nan 8.290 nan 0.000 0.504 91 L N -0.209 121.059 121.223 0.074 0.000 2.456 91 L HA 0.116 4.457 4.340 0.002 0.000 0.272 91 L C 0.585 177.432 176.870 -0.038 0.000 1.189 91 L CA -0.633 54.233 54.840 0.043 0.000 0.846 91 L CB 0.386 42.472 42.059 0.046 0.000 1.111 91 L HN 0.395 nan 8.230 nan 0.000 0.475 92 c N 1.162 119.711 118.600 -0.086 0.000 2.656 92 c HA 0.128 4.699 4.570 0.002 0.000 0.391 92 c C 1.028 175.030 174.090 -0.146 0.000 1.300 92 c CA -0.616 55.642 56.329 -0.118 0.000 2.302 92 c CB 0.124 42.549 42.510 -0.143 0.000 2.655 92 c HN 0.695 nan 8.230 nan 0.000 0.656 93 T N 2.794 117.270 114.554 -0.130 0.000 2.834 93 T HA 0.247 4.599 4.350 0.002 0.000 0.298 93 T C -0.026 174.527 174.700 -0.245 0.000 0.966 93 T CA 0.406 62.432 62.100 -0.123 0.000 1.141 93 T CB -0.116 68.706 68.868 -0.076 0.000 0.905 93 T HN 0.373 nan 8.240 nan 0.000 0.535 94 I N 4.218 124.632 120.570 -0.260 0.000 2.287 94 I HA 0.251 4.423 4.170 0.002 0.000 0.290 94 I C 1.008 176.876 176.117 -0.415 0.000 1.069 94 I CA -0.243 60.704 61.300 -0.590 0.000 1.237 94 I CB 0.438 37.867 38.000 -0.951 0.000 1.418 94 I HN 0.711 nan 8.210 nan 0.000 0.481 95 N N 2.858 121.214 118.700 -0.573 0.000 2.322 95 N HA 0.065 4.806 4.740 0.002 0.000 0.181 95 N C 0.064 175.225 175.510 -0.581 0.000 1.088 95 N CA 0.022 52.672 53.050 -0.667 0.000 0.885 95 N CB 0.503 38.211 38.487 -1.299 0.000 1.013 95 N HN 0.705 nan 8.380 nan 0.000 0.472 96 S N -1.215 114.059 115.700 -0.710 0.000 2.694 96 S HA 0.432 4.904 4.470 0.002 0.000 0.273 96 S C -2.284 171.780 174.600 -0.893 0.000 1.180 96 S CA -1.103 56.753 58.200 -0.574 0.000 0.864 96 S CB 0.951 64.072 63.200 -0.132 0.000 1.198 96 S HN 0.171 nan 8.310 nan 0.000 0.499 97 W N 1.923 123.131 121.300 -0.154 0.000 2.739 97 W HA 0.625 5.286 4.660 0.002 0.000 0.331 97 W C 0.063 176.574 176.519 -0.014 0.000 1.049 97 W CA -0.421 56.846 57.345 -0.131 0.000 1.234 97 W CB 1.247 30.695 29.460 -0.020 0.000 1.404 97 W HN 0.874 nan 8.180 nan 0.000 0.477 98 H N 1.521 120.681 119.070 0.149 0.000 2.533 98 H HA 0.560 5.118 4.556 0.002 0.000 0.343 98 H C -0.525 174.857 175.328 0.091 0.000 1.160 98 H CA -1.133 54.991 56.048 0.127 0.000 1.218 98 H CB 2.004 31.804 29.762 0.064 0.000 1.566 98 H HN 0.459 nan 8.280 nan 0.000 0.522 99 I N 3.229 123.907 120.570 0.181 0.000 2.618 99 I HA -0.106 4.066 4.170 0.002 0.000 0.284 99 I C 0.018 176.217 176.117 0.136 0.000 1.146 99 I CA 0.206 61.454 61.300 -0.086 0.000 1.425 99 I CB -0.061 37.745 38.000 -0.323 0.000 1.383 99 I HN 0.662 nan 8.210 nan 0.000 0.562 100 Y N 6.788 127.012 120.300 -0.126 0.000 2.594 100 Y HA 0.574 5.126 4.550 0.002 0.000 0.283 100 Y C 0.788 176.699 175.900 0.018 0.000 1.140 100 Y CA 0.701 58.809 58.100 0.013 0.000 1.261 100 Y CB 0.192 38.654 38.460 0.003 0.000 1.358 100 Y HN 0.525 nan 8.280 nan 0.000 0.513 101 G N 0.346 109.139 108.800 -0.012 0.000 2.698 101 G HA2 0.502 4.464 3.960 0.002 0.000 0.293 101 G HA3 0.502 4.464 3.960 0.002 0.000 0.293 101 G C -2.023 172.946 174.900 0.114 0.000 1.437 101 G CA -0.914 44.185 45.100 -0.001 0.000 0.852 101 G HN 0.017 nan 8.290 nan 0.000 0.499 102 K N 0.227 120.728 120.400 0.167 0.000 2.575 102 K HA 0.265 4.586 4.320 0.002 0.000 0.255 102 K C -0.668 176.078 176.600 0.244 0.000 0.953 102 K CA -0.512 55.882 56.287 0.177 0.000 0.840 102 K CB 1.686 34.224 32.500 0.064 0.000 1.303 102 K HN 0.545 nan 8.250 nan 0.000 0.438 103 D N 2.611 123.215 120.400 0.341 0.000 2.366 103 D HA -0.027 4.615 4.640 0.002 0.000 0.205 103 D C -0.217 176.200 176.300 0.194 0.000 1.022 103 D CA 0.173 54.361 54.000 0.314 0.000 0.868 103 D CB 0.051 41.170 40.800 0.531 0.000 0.953 103 D HN 0.641 nan 8.370 nan 0.000 0.514 104 N N 0.381 119.185 118.700 0.173 0.000 2.727 104 N HA -0.219 4.522 4.740 0.002 0.000 0.249 104 N C 0.974 176.553 175.510 0.116 0.000 1.048 104 N CA 0.729 53.864 53.050 0.141 0.000 0.714 104 N CB -1.134 37.431 38.487 0.130 0.000 0.959 104 N HN 0.472 nan 8.380 nan 0.000 0.544 105 A N -0.258 122.626 122.820 0.106 0.000 1.930 105 A HA -0.050 4.272 4.320 0.002 0.000 0.217 105 A C 2.172 179.773 177.584 0.029 0.000 1.175 105 A CA 1.792 53.854 52.037 0.042 0.000 0.627 105 A CB -0.124 18.878 19.000 0.003 0.000 0.815 105 A HN 0.210 nan 8.150 nan 0.000 0.443 106 V N -0.239 119.713 119.914 0.063 0.000 2.379 106 V HA -0.214 3.907 4.120 0.002 0.000 0.245 106 V C 2.552 178.796 176.094 0.250 0.000 1.044 106 V CA 1.993 64.349 62.300 0.093 0.000 1.036 106 V CB -0.858 31.019 31.823 0.089 0.000 0.664 106 V HN 0.495 nan 8.190 nan 0.000 0.453 107 R N -0.058 120.568 120.500 0.209 0.000 2.080 107 R HA -0.129 4.212 4.340 0.002 0.000 0.236 107 R C 2.277 178.657 176.300 0.134 0.000 1.137 107 R CA 1.974 58.194 56.100 0.202 0.000 0.943 107 R CB -0.469 29.924 30.300 0.156 0.000 0.846 107 R HN 0.432 nan 8.270 nan 0.000 0.431 108 I N -0.384 120.241 120.570 0.092 0.000 2.202 108 I HA -0.159 4.013 4.170 0.002 0.000 0.242 108 I C 2.417 178.547 176.117 0.021 0.000 1.091 108 I CA 1.457 62.783 61.300 0.044 0.000 1.368 108 I CB -0.562 37.457 38.000 0.031 0.000 1.058 108 I HN 0.330 nan 8.210 nan 0.000 0.410 109 G N 0.012 108.830 108.800 0.030 0.000 2.559 109 G HA2 -0.221 3.741 3.960 0.002 0.000 0.216 109 G HA3 -0.221 3.741 3.960 0.002 0.000 0.216 109 G C 1.513 176.443 174.900 0.051 0.000 1.126 109 G CA 0.159 45.261 45.100 0.003 0.000 0.778 109 G HN 0.318 nan 8.290 nan 0.000 0.543 110 E N 0.831 121.066 120.200 0.059 0.000 2.219 110 E HA -0.180 4.171 4.350 0.002 0.000 0.198 110 E C 0.516 177.003 176.600 -0.188 0.000 0.998 110 E CA 1.322 57.568 56.400 -0.256 0.000 0.818 110 E CB 0.044 29.481 29.700 -0.438 0.000 0.741 110 E HN 0.449 nan 8.360 nan 0.000 0.477 111 D N -0.529 119.812 120.400 -0.098 0.000 2.914 111 D HA 0.106 4.747 4.640 0.002 0.000 0.349 111 D C -1.379 174.896 176.300 -0.042 0.000 1.540 111 D CA 0.033 53.985 54.000 -0.080 0.000 0.778 111 D CB 0.228 40.970 40.800 -0.096 0.000 1.213 111 D HN 0.065 nan 8.370 nan 0.000 0.451 112 S N -1.354 114.326 115.700 -0.033 0.000 2.611 112 S HA 0.383 4.855 4.470 0.002 0.000 0.268 112 S C -1.236 173.337 174.600 -0.045 0.000 1.156 112 S CA -1.023 57.167 58.200 -0.017 0.000 0.817 112 S CB 1.213 64.409 63.200 -0.008 0.000 1.122 112 S HN -0.123 nan 8.310 nan 0.000 0.466 113 D N 1.557 121.928 120.400 -0.048 0.000 2.619 113 D HA 0.373 5.015 4.640 0.002 0.000 0.224 113 D C -0.469 175.678 176.300 -0.256 0.000 1.133 113 D CA 0.102 54.010 54.000 -0.153 0.000 1.017 113 D CB 0.318 41.001 40.800 -0.194 0.000 1.077 113 D HN 0.370 nan 8.370 nan 0.000 0.503 114 V N 2.017 121.807 119.914 -0.207 0.000 2.439 114 V HA 0.219 4.340 4.120 0.002 0.000 0.282 114 V C 0.770 176.702 176.094 -0.271 0.000 1.039 114 V CA -0.836 61.313 62.300 -0.252 0.000 0.913 114 V CB 1.606 33.309 31.823 -0.199 0.000 0.983 114 V HN 0.239 nan 8.190 nan 0.000 0.460 115 L N 4.746 125.775 121.223 -0.323 0.000 2.456 115 L HA 0.226 4.567 4.340 0.002 0.000 0.272 115 L C 0.107 176.818 176.870 -0.264 0.000 1.189 115 L CA -0.134 54.536 54.840 -0.283 0.000 0.846 115 L CB 0.847 42.724 42.059 -0.303 0.000 1.111 115 L HN 0.360 nan 8.230 nan 0.000 0.475 116 V N 2.370 122.159 119.914 -0.208 0.000 2.572 116 V HA 0.206 4.328 4.120 0.002 0.000 0.291 116 V C 0.639 176.655 176.094 -0.129 0.000 1.039 116 V CA 0.070 62.263 62.300 -0.179 0.000 1.055 116 V CB 0.839 32.590 31.823 -0.120 0.000 0.969 116 V HN 1.003 nan 8.190 nan 0.000 0.482 117 T N 3.683 118.171 114.554 -0.110 0.000 2.831 117 T HA 0.838 5.190 4.350 0.002 0.000 0.287 117 T C -0.545 174.142 174.700 -0.022 0.000 1.070 117 T CA -1.004 61.060 62.100 -0.059 0.000 1.010 117 T CB 2.662 71.489 68.868 -0.069 0.000 1.264 117 T HN 0.592 nan 8.240 nan 0.000 0.532 118 R N -0.745 119.756 120.500 0.002 0.000 2.764 118 R HA 0.386 4.728 4.340 0.002 0.000 0.276 118 R C -1.317 174.993 176.300 0.016 0.000 1.021 118 R CA -0.753 55.336 56.100 -0.018 0.000 0.870 118 R CB 1.030 31.290 30.300 -0.067 0.000 1.293 118 R HN 0.896 nan 8.270 nan 0.000 0.469 119 E N -0.116 120.069 120.200 -0.025 0.000 2.271 119 E HA -0.150 4.202 4.350 0.002 0.000 0.223 119 E C -2.509 174.210 176.600 0.199 0.000 1.223 119 E CA 0.621 57.095 56.400 0.122 0.000 0.704 119 E CB -1.144 28.657 29.700 0.167 0.000 1.194 119 E HN 0.263 nan 8.360 nan 0.000 0.375 120 P HA 0.338 nan 4.420 nan 0.000 0.278 120 P C -0.517 176.570 177.300 -0.354 0.000 1.266 120 P CA -0.188 62.854 63.100 -0.097 0.000 0.807 120 P CB 0.724 32.325 31.700 -0.165 0.000 1.094 121 Y N -3.101 116.730 120.300 -0.782 0.000 2.895 121 Y HA 0.672 5.223 4.550 0.002 0.000 0.339 121 Y C -1.740 173.698 175.900 -0.769 0.000 1.363 121 Y CA -1.281 56.093 58.100 -1.211 0.000 1.085 121 Y CB 0.086 38.197 38.460 -0.581 0.000 1.500 121 Y HN 0.135 nan 8.280 nan 0.000 0.442 122 V N 0.650 120.283 119.914 -0.468 0.000 2.925 122 V HA 0.823 4.944 4.120 0.002 0.000 0.311 122 V C -0.859 175.013 176.094 -0.371 0.000 1.104 122 V CA -0.452 61.517 62.300 -0.552 0.000 0.954 122 V CB 1.648 32.742 31.823 -1.215 0.000 1.022 122 V HN 0.893 nan 8.190 nan 0.000 0.427 123 S N 1.361 116.948 115.700 -0.188 0.000 2.543 123 S HA 0.586 5.057 4.470 0.002 0.000 0.273 123 S C -1.105 173.567 174.600 0.120 0.000 1.152 123 S CA -0.365 57.812 58.200 -0.038 0.000 0.910 123 S CB 1.305 64.313 63.200 -0.319 0.000 1.105 123 S HN 0.855 nan 8.310 nan 0.000 0.465 124 c N 3.195 121.933 118.600 0.231 0.000 2.391 124 c HA 0.733 5.305 4.570 0.002 0.000 0.339 124 c C -0.012 174.092 174.090 0.024 0.000 1.205 124 c CA -0.693 55.764 56.329 0.213 0.000 1.937 124 c CB 0.758 43.499 42.510 0.386 0.000 2.341 124 c HN 0.855 nan 8.230 nan 0.000 0.516 125 D N 1.777 122.030 120.400 -0.245 0.000 2.385 125 D HA 0.345 4.987 4.640 0.002 0.000 0.254 125 D C -1.719 173.982 176.300 -1.000 0.000 1.053 125 D CA -1.700 51.816 54.000 -0.807 0.000 0.992 125 D CB 0.516 41.016 40.800 -0.501 0.000 1.145 125 D HN 0.170 nan 8.370 nan 0.000 0.523 126 P HA -0.065 nan 4.420 nan 0.000 0.225 126 P C 0.289 177.380 177.300 -0.349 0.000 1.148 126 P CA 1.080 63.578 63.100 -1.004 0.000 0.779 126 P CB 0.226 31.374 31.700 -0.919 0.000 0.780 127 D N -2.385 117.831 120.400 -0.306 0.000 2.469 127 D HA 0.108 4.749 4.640 0.002 0.000 0.213 127 D C 0.170 176.412 176.300 -0.096 0.000 1.135 127 D CA 0.091 54.005 54.000 -0.144 0.000 0.834 127 D CB 0.596 41.319 40.800 -0.127 0.000 1.009 127 D HN 0.145 nan 8.370 nan 0.000 0.507 128 E N -0.498 119.640 120.200 -0.104 0.000 2.478 128 E HA 0.300 4.651 4.350 0.002 0.000 0.293 128 E C -1.841 174.742 176.600 -0.029 0.000 1.011 128 E CA -0.658 55.703 56.400 -0.066 0.000 0.834 128 E CB 1.647 31.293 29.700 -0.090 0.000 1.226 128 E HN 0.041 nan 8.360 nan 0.000 0.419 129 c N 3.072 121.680 118.600 0.013 0.000 2.355 129 c HA 0.692 5.264 4.570 0.002 0.000 0.332 129 c C -0.004 174.053 174.090 -0.055 0.000 1.255 129 c CA -0.541 55.825 56.329 0.062 0.000 1.792 129 c CB 0.503 43.148 42.510 0.225 0.000 2.300 129 c HN 0.625 nan 8.230 nan 0.000 0.515 130 R N 1.051 121.531 120.500 -0.033 0.000 2.837 130 R HA 0.649 4.990 4.340 0.002 0.000 0.271 130 R C -1.265 174.927 176.300 -0.181 0.000 0.993 130 R CA -0.655 55.315 56.100 -0.216 0.000 0.931 130 R CB 1.348 31.478 30.300 -0.284 0.000 1.206 130 R HN 0.452 nan 8.270 nan 0.000 0.474 131 F N 1.119 120.555 119.950 -0.858 0.000 2.375 131 F HA 0.395 4.924 4.527 0.003 0.000 0.333 131 F C -0.109 174.775 175.800 -1.528 0.000 1.104 131 F CA -0.758 56.513 58.000 -1.214 0.000 1.149 131 F CB 0.583 38.538 39.000 -1.742 0.000 1.190 131 F HN 0.300 nan 8.300 nan 0.000 0.533 132 Y N 0.105 119.734 120.300 -1.118 0.000 2.545 132 Y HA 0.723 5.275 4.550 0.002 0.000 0.348 132 Y C -0.136 175.388 175.900 -0.627 0.000 1.002 132 Y CA -1.141 56.402 58.100 -0.928 0.000 1.039 132 Y CB 2.054 39.650 38.460 -1.439 0.000 1.271 132 Y HN 0.699 nan 8.280 nan 0.000 0.467 133 A N 1.180 123.993 122.820 -0.012 0.000 2.566 133 A HA 0.662 4.983 4.320 0.002 0.000 0.290 133 A C -2.281 175.377 177.584 0.123 0.000 1.071 133 A CA -0.915 51.191 52.037 0.116 0.000 0.658 133 A CB 0.910 20.082 19.000 0.287 0.000 1.285 133 A HN 0.648 nan 8.150 nan 0.000 0.427 134 L N 2.063 123.355 121.223 0.115 0.000 2.282 134 L HA 0.384 4.726 4.340 0.002 0.000 0.287 134 L C 1.020 177.919 176.870 0.048 0.000 1.075 134 L CA -0.288 54.608 54.840 0.093 0.000 0.839 134 L CB 1.048 43.183 42.059 0.126 0.000 1.219 134 L HN 0.757 nan 8.230 nan 0.000 0.434 135 S N 1.849 117.558 115.700 0.014 0.000 2.560 135 S HA -0.014 4.457 4.470 0.002 0.000 0.276 135 S C 0.900 175.509 174.600 0.016 0.000 1.350 135 S CA -0.066 58.118 58.200 -0.027 0.000 1.024 135 S CB 0.656 63.824 63.200 -0.053 0.000 0.864 135 S HN 0.615 nan 8.310 nan 0.000 0.536 136 Q N 1.592 121.395 119.800 0.006 0.000 2.219 136 Q HA 0.191 4.533 4.340 0.002 0.000 0.209 136 Q C 1.037 177.081 176.000 0.072 0.000 0.854 136 Q CA 0.575 56.414 55.803 0.060 0.000 0.960 136 Q CB 0.496 29.267 28.738 0.056 0.000 1.116 136 Q HN 1.144 nan 8.270 nan 0.000 0.500 137 G N 2.041 110.853 108.800 0.020 0.000 2.314 137 G HA2 -0.250 3.712 3.960 0.002 0.000 0.292 137 G HA3 -0.250 3.712 3.960 0.002 0.000 0.292 137 G C -0.007 174.860 174.900 -0.056 0.000 1.059 137 G CA 1.090 46.189 45.100 -0.002 0.000 0.982 137 G HN 0.333 nan 8.290 nan 0.000 0.505 138 T N -1.323 113.191 114.554 -0.066 0.000 2.907 138 T HA 0.634 4.986 4.350 0.002 0.000 0.344 138 T C 0.326 174.969 174.700 -0.094 0.000 1.675 138 T CA 0.848 62.913 62.100 -0.059 0.000 1.076 138 T CB 0.862 69.741 68.868 0.018 0.000 1.483 138 T HN 1.435 nan 8.240 nan 0.000 0.487 139 T N 1.741 116.236 114.554 -0.098 0.000 2.828 139 T HA 0.499 4.850 4.350 0.002 0.000 0.290 139 T C 1.921 176.532 174.700 -0.149 0.000 1.019 139 T CA -0.617 61.399 62.100 -0.140 0.000 1.031 139 T CB 0.358 69.151 68.868 -0.125 0.000 1.001 139 T HN 0.546 nan 8.240 nan 0.000 0.531 140 I N 0.082 120.515 120.570 -0.229 0.000 2.252 140 I HA -0.065 4.106 4.170 0.002 0.000 0.245 140 I C 2.790 178.767 176.117 -0.234 0.000 1.102 140 I CA 0.753 61.811 61.300 -0.403 0.000 1.385 140 I CB -0.363 37.278 38.000 -0.598 0.000 1.064 140 I HN 0.464 nan 8.210 nan 0.000 0.414 141 R N 1.544 122.007 120.500 -0.061 0.000 2.280 141 R HA 0.093 4.435 4.340 0.002 0.000 0.207 141 R C 0.945 177.268 176.300 0.038 0.000 1.043 141 R CA 0.174 56.304 56.100 0.049 0.000 1.006 141 R CB -0.965 29.359 30.300 0.039 0.000 0.885 141 R HN 0.326 nan 8.270 nan 0.000 0.467 142 G N 0.589 109.391 108.800 0.003 0.000 2.491 142 G HA2 -0.016 3.945 3.960 0.002 0.000 0.242 142 G HA3 -0.016 3.945 3.960 0.002 0.000 0.242 142 G C 0.521 175.434 174.900 0.022 0.000 1.266 142 G CA -0.419 44.694 45.100 0.021 0.000 0.844 142 G HN 0.109 nan 8.290 nan 0.000 0.571 143 K N 0.144 120.520 120.400 -0.040 0.000 2.211 143 K HA -0.102 4.220 4.320 0.002 0.000 0.204 143 K C 1.615 178.108 176.600 -0.179 0.000 1.047 143 K CA 1.011 57.222 56.287 -0.127 0.000 0.935 143 K CB -0.026 32.341 32.500 -0.221 0.000 0.728 143 K HN 0.599 nan 8.250 nan 0.000 0.452 144 H N -0.276 118.784 119.070 -0.017 0.000 2.556 144 H HA 0.019 4.576 4.556 0.003 0.000 0.268 144 H C 1.985 177.323 175.328 0.018 0.000 0.996 144 H CA 1.044 57.076 56.048 -0.026 0.000 1.157 144 H CB 0.183 29.900 29.762 -0.075 0.000 1.355 144 H HN 0.250 nan 8.280 nan 0.000 0.597 145 S N 0.457 116.228 115.700 0.120 0.000 2.481 145 S HA -0.122 4.349 4.470 0.002 0.000 0.231 145 S C 1.098 175.834 174.600 0.226 0.000 0.996 145 S CA -0.068 58.219 58.200 0.145 0.000 0.942 145 S CB -0.284 62.972 63.200 0.093 0.000 0.768 145 S HN 0.183 nan 8.310 nan 0.000 0.520 146 N N 2.081 120.890 118.700 0.181 0.000 2.438 146 N HA 0.343 5.084 4.740 0.002 0.000 0.267 146 N C 0.991 176.603 175.510 0.171 0.000 1.222 146 N CA 1.252 54.413 53.050 0.185 0.000 0.930 146 N CB 0.102 38.601 38.487 0.020 0.000 1.083 146 N HN 0.523 nan 8.380 nan 0.000 0.476 147 G N 2.045 110.973 108.800 0.213 0.000 2.179 147 G HA2 -0.280 3.682 3.960 0.002 0.000 0.220 147 G HA3 -0.280 3.682 3.960 0.002 0.000 0.220 147 G C 0.797 175.805 174.900 0.180 0.000 0.990 147 G CA 0.471 45.699 45.100 0.214 0.000 0.646 147 G HN 0.708 nan 8.290 nan 0.000 0.517 148 T N -0.688 113.958 114.554 0.153 0.000 3.163 148 T HA 0.247 4.598 4.350 0.002 0.000 0.260 148 T C 2.194 176.919 174.700 0.041 0.000 1.156 148 T CA 0.860 63.033 62.100 0.122 0.000 1.072 148 T CB 0.099 69.047 68.868 0.134 0.000 0.937 148 T HN 0.539 nan 8.240 nan 0.000 0.528 149 I N 0.819 121.357 120.570 -0.054 0.000 2.315 149 I HA -0.161 4.011 4.170 0.002 0.000 0.251 149 I C 0.673 176.680 176.117 -0.183 0.000 1.125 149 I CA 1.112 62.313 61.300 -0.165 0.000 1.392 149 I CB -0.183 37.663 38.000 -0.256 0.000 1.065 149 I HN 0.343 nan 8.210 nan 0.000 0.424 150 H N 1.638 120.717 119.070 0.014 0.000 2.732 150 H HA 0.008 4.565 4.556 0.002 0.000 0.351 150 H C 0.466 175.779 175.328 -0.025 0.000 1.090 150 H CA 0.051 56.092 56.048 -0.012 0.000 1.431 150 H CB 0.919 30.679 29.762 -0.004 0.000 1.447 150 H HN 0.237 nan 8.280 nan 0.000 0.582 151 D N 2.156 122.590 120.400 0.056 0.000 2.249 151 D HA -0.012 4.630 4.640 0.002 0.000 0.205 151 D C 0.298 176.565 176.300 -0.056 0.000 0.962 151 D CA 1.022 55.016 54.000 -0.010 0.000 0.860 151 D CB 0.676 41.446 40.800 -0.050 0.000 0.955 151 D HN 0.402 nan 8.370 nan 0.000 0.505 152 R N 0.137 120.536 120.500 -0.170 0.000 2.500 152 R HA 0.418 4.759 4.340 0.002 0.000 0.299 152 R C -0.731 175.436 176.300 -0.222 0.000 1.038 152 R CA -0.299 55.545 56.100 -0.426 0.000 0.903 152 R CB 2.093 31.733 30.300 -1.099 0.000 1.177 152 R HN -0.019 nan 8.270 nan 0.000 0.455 153 S N 1.144 116.817 115.700 -0.044 0.000 2.671 153 S HA 0.193 4.665 4.470 0.002 0.000 0.277 153 S C 0.181 174.686 174.600 -0.159 0.000 1.165 153 S CA -0.933 57.191 58.200 -0.127 0.000 0.822 153 S CB 1.958 65.113 63.200 -0.075 0.000 1.150 153 S HN 0.465 nan 8.310 nan 0.000 0.479 154 Q N -0.423 119.023 119.800 -0.591 0.000 2.482 154 Q HA 0.208 4.549 4.340 0.002 0.000 0.209 154 Q C -0.071 175.621 176.000 -0.513 0.000 0.961 154 Q CA 1.040 56.514 55.803 -0.547 0.000 0.945 154 Q CB -0.436 27.947 28.738 -0.592 0.000 1.012 154 Q HN 0.765 nan 8.270 nan 0.000 0.515 155 Y N -0.813 119.525 120.300 0.064 0.000 2.485 155 Y HA 0.291 4.842 4.550 0.002 0.000 0.260 155 Y C 0.324 176.241 175.900 0.027 0.000 1.173 155 Y CA -0.490 57.624 58.100 0.023 0.000 1.252 155 Y CB 0.189 38.648 38.460 -0.001 0.000 1.123 155 Y HN -0.132 nan 8.280 nan 0.000 0.524 156 R N 1.203 121.761 120.500 0.098 0.000 2.500 156 R HA 0.790 5.132 4.340 0.002 0.000 0.277 156 R C -0.519 175.808 176.300 0.045 0.000 1.026 156 R CA -0.457 55.701 56.100 0.095 0.000 1.058 156 R CB 1.279 31.672 30.300 0.154 0.000 1.078 156 R HN 0.149 nan 8.270 nan 0.000 0.509 157 A N 1.807 124.641 122.820 0.025 0.000 2.589 157 A HA 0.303 4.624 4.320 0.002 0.000 0.296 157 A C -1.514 176.064 177.584 -0.010 0.000 1.062 157 A CA -0.789 51.236 52.037 -0.020 0.000 0.686 157 A CB 1.354 20.326 19.000 -0.046 0.000 1.282 157 A HN 0.541 nan 8.150 nan 0.000 0.404 158 L N 3.100 124.305 121.223 -0.030 0.000 2.500 158 L HA 0.546 4.887 4.340 0.002 0.000 0.272 158 L C -0.140 176.708 176.870 -0.037 0.000 1.149 158 L CA 0.423 55.264 54.840 0.001 0.000 0.897 158 L CB -0.463 41.606 42.059 0.016 0.000 1.178 158 L HN 0.532 nan 8.230 nan 0.000 0.473 159 I N 2.095 122.663 120.570 -0.003 0.000 2.693 159 I HA 0.867 5.038 4.170 0.002 0.000 0.303 159 I C -0.216 175.860 176.117 -0.069 0.000 1.025 159 I CA -0.574 60.715 61.300 -0.019 0.000 1.086 159 I CB 2.148 40.154 38.000 0.009 0.000 1.268 159 I HN 0.630 nan 8.210 nan 0.000 0.440 160 S N 2.623 118.203 115.700 -0.201 0.000 2.599 160 S HA 0.881 5.353 4.470 0.002 0.000 0.287 160 S C -1.328 173.225 174.600 -0.079 0.000 1.105 160 S CA -0.600 57.279 58.200 -0.536 0.000 0.899 160 S CB 1.590 64.031 63.200 -1.265 0.000 1.100 160 S HN 1.066 nan 8.310 nan 0.000 0.482 161 W N -1.217 119.851 121.300 -0.387 0.000 3.066 161 W HA 0.720 5.381 4.660 0.003 0.000 0.330 161 W C -3.615 172.748 176.519 -0.261 0.000 1.253 161 W CA -2.150 55.041 57.345 -0.257 0.000 1.187 161 W CB -0.317 29.030 29.460 -0.188 0.000 1.434 161 W HN 0.516 nan 8.180 nan 0.000 0.572 162 P HA 0.047 nan 4.420 nan 0.000 0.266 162 P C -0.194 176.835 177.300 -0.452 0.000 1.195 162 P CA -0.028 62.937 63.100 -0.226 0.000 0.768 162 P CB 0.532 32.161 31.700 -0.118 0.000 0.838 163 L N 3.369 124.239 121.223 -0.587 0.000 2.578 163 L HA -0.086 4.255 4.340 0.002 0.000 0.279 163 L C 0.781 177.132 176.870 -0.865 0.000 1.227 163 L CA 1.467 55.717 54.840 -0.984 0.000 0.900 163 L CB -0.725 40.945 42.059 -0.648 0.000 1.144 163 L HN 0.551 nan 8.230 nan 0.000 0.496 164 S N 1.010 115.921 115.700 -1.315 0.000 2.981 164 S HA -0.219 4.252 4.470 0.002 0.000 0.274 164 S C 0.749 175.278 174.600 -0.119 0.000 1.297 164 S CA 1.223 59.140 58.200 -0.472 0.000 1.266 164 S CB -1.385 61.651 63.200 -0.274 0.000 1.542 164 S HN 0.785 nan 8.310 nan 0.000 0.674 165 S N 2.487 118.131 115.700 -0.094 0.000 2.614 165 S HA 0.482 4.953 4.470 0.002 0.000 0.265 165 S C -2.064 172.711 174.600 0.293 0.000 1.303 165 S CA -0.854 57.406 58.200 0.100 0.000 1.000 165 S CB 0.679 63.944 63.200 0.110 0.000 0.935 165 S HN 0.239 nan 8.310 nan 0.000 0.551 166 P HA 0.318 nan 4.420 nan 0.000 0.279 166 P C -2.832 174.107 177.300 -0.601 0.000 1.252 166 P CA -2.309 60.745 63.100 -0.076 0.000 0.811 166 P CB -0.182 31.464 31.700 -0.089 0.000 1.035 167 P HA 0.046 nan 4.420 nan 0.000 0.273 167 P C 0.370 177.235 177.300 -0.724 0.000 1.428 167 P CA 0.237 62.411 63.100 -1.544 0.000 0.995 167 P CB -0.136 30.372 31.700 -1.986 0.000 1.286 168 T N 0.800 115.052 114.554 -0.504 0.000 3.130 168 T HA 0.020 4.371 4.350 0.002 0.000 0.206 168 T C 0.979 175.425 174.700 -0.423 0.000 0.785 168 T CA 0.170 62.033 62.100 -0.394 0.000 1.861 168 T CB -0.952 67.759 68.868 -0.262 0.000 2.815 168 T HN 0.168 nan 8.240 nan 0.000 0.379 169 Y N 2.603 122.846 120.300 -0.094 0.000 3.834 169 Y HA -0.356 4.195 4.550 0.002 0.000 0.349 169 Y C 1.704 177.563 175.900 -0.068 0.000 1.004 169 Y CA 1.901 59.957 58.100 -0.072 0.000 2.412 169 Y CB -2.290 36.132 38.460 -0.063 0.000 1.018 169 Y HN 0.852 nan 8.280 nan 0.000 0.580 170 N N -1.941 116.762 118.700 0.005 0.000 2.171 170 N HA 0.196 4.938 4.740 0.002 0.000 0.212 170 N C -0.317 175.183 175.510 -0.016 0.000 1.184 170 N CA 0.204 53.255 53.050 0.001 0.000 0.888 170 N CB 0.402 38.895 38.487 0.011 0.000 1.038 170 N HN 0.025 nan 8.380 nan 0.000 0.517 171 S N 1.131 116.788 115.700 -0.072 0.000 2.499 171 S HA 0.196 4.668 4.470 0.002 0.000 0.279 171 S C -0.482 174.085 174.600 -0.054 0.000 1.219 171 S CA -0.758 57.407 58.200 -0.059 0.000 1.062 171 S CB 1.338 64.438 63.200 -0.166 0.000 0.978 171 S HN 0.282 nan 8.310 nan 0.000 0.489 172 R N 3.226 123.698 120.500 -0.047 0.000 2.255 172 R HA 0.386 4.728 4.340 0.002 0.000 0.326 172 R C -1.202 175.036 176.300 -0.103 0.000 0.986 172 R CA -0.426 55.627 56.100 -0.077 0.000 0.847 172 R CB 0.614 30.860 30.300 -0.089 0.000 1.111 172 R HN 0.440 nan 8.270 nan 0.000 0.452 173 V N 5.651 125.500 119.914 -0.109 0.000 2.455 173 V HA 0.039 4.160 4.120 0.002 0.000 0.273 173 V C 0.991 176.956 176.094 -0.216 0.000 1.045 173 V CA -0.006 62.208 62.300 -0.144 0.000 0.976 173 V CB 1.366 33.111 31.823 -0.131 0.000 0.993 173 V HN 0.835 nan 8.190 nan 0.000 0.475 174 E N 2.907 122.962 120.200 -0.242 0.000 2.140 174 E HA 0.083 4.435 4.350 0.002 0.000 0.191 174 E C 0.497 176.676 176.600 -0.701 0.000 0.973 174 E CA 0.929 57.130 56.400 -0.331 0.000 0.829 174 E CB 0.325 29.936 29.700 -0.148 0.000 0.781 174 E HN 0.923 nan 8.360 nan 0.000 0.466 175 c N -1.167 117.086 118.600 -0.579 0.000 3.165 175 c HA 0.485 5.057 4.570 0.002 0.000 0.345 175 c C -1.100 172.811 174.090 -0.297 0.000 1.367 175 c CA -1.370 54.536 56.329 -0.705 0.000 1.205 175 c CB 0.484 42.453 42.510 -0.902 0.000 1.447 175 c HN 0.019 nan 8.230 nan 0.000 0.451 176 I N 2.351 122.820 120.570 -0.169 0.000 2.359 176 I HA 0.817 4.988 4.170 0.002 0.000 0.294 176 I C 0.833 176.880 176.117 -0.118 0.000 0.987 176 I CA 1.164 62.409 61.300 -0.092 0.000 1.225 176 I CB 0.570 38.551 38.000 -0.031 0.000 1.366 176 I HN 1.517 nan 8.210 nan 0.000 0.466 177 G N 6.396 115.120 108.800 -0.127 0.000 2.341 177 G HA2 0.113 4.075 3.960 0.002 0.000 0.293 177 G HA3 0.113 4.075 3.960 0.002 0.000 0.293 177 G C -1.022 173.799 174.900 -0.131 0.000 1.298 177 G CA -0.551 44.389 45.100 -0.268 0.000 0.868 177 G HN 0.623 nan 8.290 nan 0.000 0.540 178 W N -0.183 121.122 121.300 0.008 0.000 2.653 178 W HA 0.644 5.305 4.660 0.003 0.000 0.391 178 W C -0.032 176.509 176.519 0.037 0.000 0.962 178 W CA 0.048 57.403 57.345 0.017 0.000 1.900 178 W CB 0.365 29.826 29.460 0.002 0.000 1.176 178 W HN 0.870 nan 8.180 nan 0.000 0.582 179 S N 1.740 117.513 115.700 0.121 0.000 2.543 179 S HA 0.568 5.039 4.470 0.002 0.000 0.273 179 S C -0.839 173.771 174.600 0.017 0.000 1.152 179 S CA -0.038 58.252 58.200 0.151 0.000 0.910 179 S CB 1.611 64.942 63.200 0.218 0.000 1.105 179 S HN 0.259 nan 8.310 nan 0.000 0.465 180 S N 2.086 117.815 115.700 0.049 0.000 2.596 180 S HA 0.856 5.327 4.470 0.002 0.000 0.270 180 S C -0.832 173.738 174.600 -0.050 0.000 1.155 180 S CA -0.434 57.782 58.200 0.027 0.000 0.827 180 S CB 1.728 65.002 63.200 0.123 0.000 1.130 180 S HN 0.899 nan 8.310 nan 0.000 0.467 181 T N 0.059 114.571 114.554 -0.070 0.000 2.816 181 T HA 0.802 5.153 4.350 0.002 0.000 0.299 181 T C -1.588 173.092 174.700 -0.034 0.000 1.230 181 T CA -0.221 61.779 62.100 -0.167 0.000 1.007 181 T CB 1.669 70.393 68.868 -0.240 0.000 1.289 181 T HN 1.281 nan 8.240 nan 0.000 0.508 182 S N 0.157 115.827 115.700 -0.050 0.000 2.535 182 S HA 0.730 5.201 4.470 0.002 0.000 0.272 182 S C -1.421 173.167 174.600 -0.019 0.000 1.149 182 S CA -0.407 57.789 58.200 -0.007 0.000 0.888 182 S CB 0.190 63.378 63.200 -0.020 0.000 1.110 182 S HN 1.359 nan 8.310 nan 0.000 0.463 183 c N 2.751 121.380 118.600 0.048 0.000 3.284 183 c HA 0.660 5.231 4.570 0.002 0.000 0.338 183 c C -1.104 173.105 174.090 0.198 0.000 1.237 183 c CA -0.895 55.511 56.329 0.128 0.000 1.276 183 c CB 0.871 43.465 42.510 0.141 0.000 1.601 183 c HN 0.987 nan 8.230 nan 0.000 0.494 184 H N 1.572 120.758 119.070 0.194 0.000 2.458 184 H HA 0.351 4.908 4.556 0.002 0.000 0.330 184 H C -0.046 175.501 175.328 0.366 0.000 1.111 184 H CA 0.606 56.760 56.048 0.176 0.000 1.245 184 H CB 1.985 31.722 29.762 -0.043 0.000 1.456 184 H HN 0.961 nan 8.280 nan 0.000 0.488 185 D N 2.029 122.642 120.400 0.355 0.000 2.349 185 D HA 0.118 4.760 4.640 0.002 0.000 0.214 185 D C 1.440 178.157 176.300 0.696 0.000 1.063 185 D CA 0.583 54.890 54.000 0.512 0.000 0.847 185 D CB 0.459 41.526 40.800 0.445 0.000 0.933 185 D HN 0.860 nan 8.370 nan 0.000 0.513 186 G N 0.354 109.652 108.800 0.830 0.000 2.284 186 G HA2 -0.317 3.645 3.960 0.002 0.000 0.216 186 G HA3 -0.317 3.645 3.960 0.002 0.000 0.216 186 G C 1.213 176.354 174.900 0.402 0.000 1.009 186 G CA 0.268 45.782 45.100 0.689 0.000 0.625 186 G HN 0.396 nan 8.290 nan 0.000 0.501 187 K N -0.675 119.904 120.400 0.298 0.000 2.225 187 K HA 0.381 4.702 4.320 0.002 0.000 0.204 187 K C 0.962 177.541 176.600 -0.034 0.000 1.047 187 K CA 1.276 57.624 56.287 0.101 0.000 0.970 187 K CB 0.534 33.031 32.500 -0.005 0.000 0.939 187 K HN 0.315 nan 8.250 nan 0.000 0.472 188 T N -0.591 113.748 114.554 -0.359 0.000 2.731 188 T HA 0.298 4.650 4.350 0.002 0.000 0.300 188 T C -1.803 172.306 174.700 -0.984 0.000 1.283 188 T CA -0.777 60.874 62.100 -0.749 0.000 1.005 188 T CB 1.698 70.243 68.868 -0.537 0.000 1.420 188 T HN 0.067 nan 8.240 nan 0.000 0.503 189 R N 1.784 121.878 120.500 -0.678 0.000 2.368 189 R HA 0.645 4.987 4.340 0.002 0.000 0.302 189 R C -0.352 175.874 176.300 -0.124 0.000 1.002 189 R CA -0.570 55.350 56.100 -0.299 0.000 0.929 189 R CB 0.984 31.247 30.300 -0.061 0.000 1.073 189 R HN 0.691 nan 8.270 nan 0.000 0.464 190 M N 3.138 122.791 119.600 0.089 0.000 2.238 190 M HA 0.324 4.805 4.480 0.002 0.000 0.350 190 M C -1.300 175.057 176.300 0.095 0.000 1.138 190 M CA -0.060 55.349 55.300 0.181 0.000 1.040 190 M CB 1.643 34.374 32.600 0.219 0.000 1.639 190 M HN 0.581 nan 8.290 nan 0.000 0.451 191 S N 5.476 121.241 115.700 0.108 0.000 2.526 191 S HA 0.713 5.185 4.470 0.002 0.000 0.293 191 S C -0.912 173.727 174.600 0.066 0.000 1.092 191 S CA -0.687 57.548 58.200 0.058 0.000 0.980 191 S CB 1.575 64.778 63.200 0.006 0.000 1.048 191 S HN 0.711 nan 8.310 nan 0.000 0.483 192 I N 1.825 122.404 120.570 0.016 0.000 2.466 192 I HA 0.445 4.617 4.170 0.002 0.000 0.289 192 I C -0.995 175.125 176.117 0.005 0.000 1.026 192 I CA -0.421 60.895 61.300 0.027 0.000 1.078 192 I CB 1.610 39.598 38.000 -0.021 0.000 1.249 192 I HN 0.503 nan 8.210 nan 0.000 0.429 193 c N 6.694 125.301 118.600 0.011 0.000 2.455 193 c HA 0.631 5.202 4.570 0.002 0.000 0.320 193 c C 0.024 174.037 174.090 -0.128 0.000 1.226 193 c CA -0.633 55.652 56.329 -0.073 0.000 1.569 193 c CB 1.310 43.756 42.510 -0.108 0.000 2.200 193 c HN 0.546 nan 8.230 nan 0.000 0.491 194 I N 3.156 123.550 120.570 -0.294 0.000 2.412 194 I HA 0.595 4.766 4.170 0.002 0.000 0.296 194 I C 0.390 175.908 176.117 -0.997 0.000 0.987 194 I CA 0.474 61.473 61.300 -0.502 0.000 1.180 194 I CB 1.603 39.321 38.000 -0.470 0.000 1.340 194 I HN 0.837 nan 8.210 nan 0.000 0.455 195 S N 3.678 118.900 115.700 -0.797 0.000 2.685 195 S HA 1.020 5.491 4.470 0.002 0.000 0.282 195 S C -0.390 174.067 174.600 -0.239 0.000 1.159 195 S CA -0.235 57.477 58.200 -0.813 0.000 0.833 195 S CB 2.175 65.151 63.200 -0.373 0.000 1.151 195 S HN 1.332 nan 8.310 nan 0.000 0.485 196 G N 0.245 109.147 108.800 0.170 0.000 2.371 196 G HA2 0.272 4.234 3.960 0.002 0.000 0.663 196 G HA3 0.272 4.234 3.960 0.002 0.000 0.663 196 G C -3.519 171.585 174.900 0.340 0.000 1.311 196 G CA -0.373 44.855 45.100 0.214 0.000 0.985 196 G HN 0.790 nan 8.290 nan 0.000 0.566 197 P HA 0.294 nan 4.420 nan 0.000 0.276 197 P C 0.573 177.924 177.300 0.086 0.000 1.261 197 P CA -0.497 62.654 63.100 0.084 0.000 0.800 197 P CB 0.621 32.340 31.700 0.031 0.000 1.066 198 N N 1.060 119.754 118.700 -0.011 0.000 2.137 198 N HA -0.174 4.568 4.740 0.002 0.000 0.190 198 N C 1.083 176.591 175.510 -0.004 0.000 1.017 198 N CA 1.499 54.528 53.050 -0.034 0.000 0.859 198 N CB -0.881 37.555 38.487 -0.085 0.000 1.002 198 N HN 0.568 nan 8.380 nan 0.000 0.428 199 N N -0.721 117.976 118.700 -0.005 0.000 2.314 199 N HA 0.039 4.781 4.740 0.002 0.000 0.200 199 N C -0.260 175.247 175.510 -0.006 0.000 1.135 199 N CA 0.142 53.185 53.050 -0.012 0.000 0.835 199 N CB 0.101 38.580 38.487 -0.014 0.000 0.989 199 N HN -0.053 nan 8.380 nan 0.000 0.478 200 N N -0.450 118.258 118.700 0.013 0.000 2.471 200 N HA 0.233 4.974 4.740 0.002 0.000 0.264 200 N C -1.207 174.316 175.510 0.021 0.000 1.493 200 N CA -0.131 52.924 53.050 0.009 0.000 0.932 200 N CB 0.819 39.313 38.487 0.012 0.000 1.405 200 N HN 0.352 nan 8.380 nan 0.000 0.505 201 A N 0.451 123.291 122.820 0.034 0.000 2.313 201 A HA 0.727 5.048 4.320 0.002 0.000 0.261 201 A C 0.344 177.886 177.584 -0.071 0.000 1.090 201 A CA 0.011 52.066 52.037 0.030 0.000 0.807 201 A CB 0.360 19.443 19.000 0.139 0.000 1.055 201 A HN 0.336 nan 8.150 nan 0.000 0.492 202 S N -0.645 114.985 115.700 -0.117 0.000 2.536 202 S HA 0.720 5.192 4.470 0.002 0.000 0.271 202 S C -0.553 173.959 174.600 -0.147 0.000 1.134 202 S CA -0.135 57.992 58.200 -0.122 0.000 0.897 202 S CB 1.360 64.514 63.200 -0.078 0.000 1.094 202 S HN 1.898 nan 8.310 nan 0.000 0.473 203 A N 1.523 124.269 122.820 -0.124 0.000 2.328 203 A HA 0.739 5.061 4.320 0.002 0.000 0.284 203 A C 0.026 177.590 177.584 -0.033 0.000 1.160 203 A CA -0.704 51.294 52.037 -0.064 0.000 0.818 203 A CB 0.624 19.613 19.000 -0.019 0.000 1.087 203 A HN 1.818 nan 8.150 nan 0.000 0.504 204 V N 3.948 123.878 119.914 0.026 0.000 2.448 204 V HA 0.672 4.793 4.120 0.002 0.000 0.295 204 V C -0.937 175.248 176.094 0.151 0.000 1.025 204 V CA -0.673 61.664 62.300 0.062 0.000 0.859 204 V CB 0.999 32.849 31.823 0.045 0.000 0.988 204 V HN 0.619 nan 8.190 nan 0.000 0.431 205 I N 7.796 128.381 120.570 0.026 0.000 2.297 205 I HA 0.437 4.609 4.170 0.002 0.000 0.291 205 I C -0.520 175.624 176.117 0.044 0.000 1.033 205 I CA 0.151 61.448 61.300 -0.006 0.000 1.253 205 I CB 0.859 38.702 38.000 -0.261 0.000 1.396 205 I HN 0.613 nan 8.210 nan 0.000 0.476 206 W N 6.743 128.018 121.300 -0.042 0.000 2.449 206 W HA 0.527 5.188 4.660 0.002 0.000 0.331 206 W C -0.587 175.985 176.519 0.089 0.000 1.119 206 W CA -0.564 56.791 57.345 0.017 0.000 1.240 206 W CB 0.670 30.131 29.460 0.001 0.000 1.251 206 W HN 0.295 nan 8.180 nan 0.000 0.576 207 Y N 2.944 123.333 120.300 0.148 0.000 2.441 207 Y HA 0.215 4.766 4.550 0.002 0.000 0.334 207 Y C 0.373 176.324 175.900 0.085 0.000 1.061 207 Y CA -1.489 56.662 58.100 0.086 0.000 1.032 207 Y CB 1.233 39.721 38.460 0.046 0.000 1.266 207 Y HN 0.596 nan 8.280 nan 0.000 0.441 208 N N 3.935 122.377 118.700 -0.431 0.000 2.735 208 N HA -0.265 4.477 4.740 0.002 0.000 0.248 208 N C -0.215 175.283 175.510 -0.020 0.000 1.083 208 N CA 1.658 54.551 53.050 -0.262 0.000 0.703 208 N CB -0.654 37.691 38.487 -0.238 0.000 1.005 208 N HN 0.900 nan 8.380 nan 0.000 0.550 209 R N -2.841 117.713 120.500 0.090 0.000 3.770 209 R HA -0.250 4.092 4.340 0.002 0.000 0.305 209 R C -0.545 176.003 176.300 0.413 0.000 1.184 209 R CA 1.497 57.751 56.100 0.256 0.000 0.823 209 R CB -1.702 28.672 30.300 0.123 0.000 1.285 209 R HN 0.515 nan 8.270 nan 0.000 0.499 210 R N 0.495 121.158 120.500 0.271 0.000 2.750 210 R HA 0.402 4.744 4.340 0.002 0.000 0.281 210 R C -2.509 173.578 176.300 -0.355 0.000 0.972 210 R CA -2.149 53.940 56.100 -0.019 0.000 0.912 210 R CB 1.905 32.186 30.300 -0.031 0.000 1.187 210 R HN -0.149 nan 8.270 nan 0.000 0.464 211 P HA 0.031 nan 4.420 nan 0.000 0.276 211 P C -0.120 176.931 177.300 -0.414 0.000 1.235 211 P CA -0.002 62.480 63.100 -1.030 0.000 0.772 211 P CB 1.352 32.389 31.700 -1.106 0.000 0.871 212 V N 2.202 121.962 119.914 -0.256 0.000 3.058 212 V HA 0.152 4.274 4.120 0.002 0.000 0.233 212 V C 0.845 176.895 176.094 -0.073 0.000 1.255 212 V CA 1.158 63.394 62.300 -0.107 0.000 1.267 212 V CB 0.163 31.978 31.823 -0.013 0.000 1.049 212 V HN 0.511 nan 8.190 nan 0.000 0.486 213 T N 0.916 115.431 114.554 -0.064 0.000 2.900 213 T HA 0.697 5.049 4.350 0.002 0.000 0.295 213 T C -1.263 173.418 174.700 -0.030 0.000 1.044 213 T CA -0.403 61.693 62.100 -0.006 0.000 0.995 213 T CB 2.607 71.531 68.868 0.093 0.000 1.072 213 T HN 0.233 nan 8.240 nan 0.000 0.473 214 E N 1.269 121.457 120.200 -0.019 0.000 2.288 214 E HA 0.706 5.058 4.350 0.002 0.000 0.268 214 E C -0.967 175.613 176.600 -0.034 0.000 0.885 214 E CA -0.606 55.773 56.400 -0.035 0.000 0.767 214 E CB 2.026 31.701 29.700 -0.043 0.000 1.220 214 E HN 0.468 nan 8.360 nan 0.000 0.427 215 I N 1.557 122.083 120.570 -0.074 0.000 2.478 215 I HA 0.309 4.480 4.170 0.002 0.000 0.287 215 I C -0.388 175.681 176.117 -0.080 0.000 1.042 215 I CA -0.706 60.534 61.300 -0.101 0.000 1.067 215 I CB 1.628 39.465 38.000 -0.272 0.000 1.233 215 I HN 0.396 nan 8.210 nan 0.000 0.431 216 N N 3.193 121.879 118.700 -0.023 0.000 2.530 216 N HA 0.130 4.872 4.740 0.002 0.000 0.277 216 N C 0.023 175.520 175.510 -0.021 0.000 1.168 216 N CA -0.167 52.869 53.050 -0.024 0.000 0.979 216 N CB 1.266 39.755 38.487 0.004 0.000 1.141 216 N HN 0.590 nan 8.380 nan 0.000 0.459 217 T N 1.936 116.424 114.554 -0.111 0.000 2.903 217 T HA -0.105 4.247 4.350 0.002 0.000 0.299 217 T C 0.915 175.576 174.700 -0.064 0.000 1.041 217 T CA 0.554 62.515 62.100 -0.231 0.000 1.138 217 T CB 0.016 68.774 68.868 -0.184 0.000 1.040 217 T HN 0.676 nan 8.240 nan 0.000 0.524 218 W N 3.378 124.629 121.300 -0.081 0.000 2.993 218 W HA 0.626 5.287 4.660 0.002 0.000 0.290 218 W C 1.254 177.753 176.519 -0.034 0.000 1.203 218 W CA 0.074 57.376 57.345 -0.072 0.000 1.582 218 W CB -0.075 29.310 29.460 -0.124 0.000 1.033 218 W HN 0.671 nan 8.180 nan 0.000 0.594 219 A N 0.748 123.489 122.820 -0.132 0.000 2.551 219 A HA 0.393 4.714 4.320 0.002 0.000 0.252 219 A C 1.149 178.690 177.584 -0.071 0.000 1.199 219 A CA -0.357 51.656 52.037 -0.039 0.000 0.972 219 A CB -0.212 18.774 19.000 -0.024 0.000 1.153 219 A HN 0.168 nan 8.150 nan 0.000 0.559 220 R N -0.393 120.043 120.500 -0.106 0.000 3.525 220 R HA -0.180 4.161 4.340 0.002 0.000 0.276 220 R C -0.356 175.908 176.300 -0.061 0.000 1.116 220 R CA 1.185 57.245 56.100 -0.067 0.000 0.745 220 R CB -2.480 27.803 30.300 -0.028 0.000 1.185 220 R HN 0.708 nan 8.270 nan 0.000 0.454 221 N N 0.442 119.089 118.700 -0.088 0.000 2.751 221 N HA 0.193 4.934 4.740 0.002 0.000 0.238 221 N C -0.460 175.014 175.510 -0.060 0.000 1.351 221 N CA -0.429 52.583 53.050 -0.063 0.000 0.751 221 N CB 0.498 38.954 38.487 -0.051 0.000 1.342 221 N HN 0.261 nan 8.380 nan 0.000 0.540 222 I N 1.272 121.827 120.570 -0.024 0.000 7.277 222 I HA -0.300 3.871 4.170 0.002 0.000 0.126 222 I C -0.097 176.060 176.117 0.066 0.000 1.720 222 I CA 0.124 61.452 61.300 0.047 0.000 2.268 222 I CB -0.883 37.093 38.000 -0.040 0.000 3.404 222 I HN 0.501 nan 8.210 nan 0.000 0.234 223 L N 6.528 127.754 121.223 0.004 0.000 2.640 223 L HA 0.143 4.484 4.340 0.002 0.000 0.280 223 L C 0.853 177.797 176.870 0.124 0.000 1.229 223 L CA 1.009 55.777 54.840 -0.120 0.000 0.919 223 L CB 0.078 41.976 42.059 -0.268 0.000 1.168 223 L HN 0.587 nan 8.230 nan 0.000 0.496 224 R N 2.561 123.137 120.500 0.127 0.000 2.734 224 R HA 0.721 5.063 4.340 0.002 0.000 0.271 224 R C -0.939 175.432 176.300 0.119 0.000 1.021 224 R CA -0.664 55.551 56.100 0.191 0.000 0.893 224 R CB 1.508 31.936 30.300 0.213 0.000 1.244 224 R HN 0.547 nan 8.270 nan 0.000 0.464 225 T N -1.269 113.298 114.554 0.022 0.000 2.550 225 T HA 0.181 4.532 4.350 0.002 0.000 0.256 225 T C 0.352 174.980 174.700 -0.121 0.000 0.866 225 T CA -0.316 61.679 62.100 -0.176 0.000 1.163 225 T CB 1.359 69.915 68.868 -0.521 0.000 1.460 225 T HN 0.644 nan 8.240 nan 0.000 0.498 226 Q N 0.030 119.709 119.800 -0.201 0.000 2.123 226 Q HA 0.030 4.372 4.340 0.002 0.000 0.199 226 Q C -0.112 175.817 176.000 -0.118 0.000 0.966 226 Q CA 1.072 56.775 55.803 -0.166 0.000 0.845 226 Q CB 0.135 28.740 28.738 -0.223 0.000 0.907 226 Q HN 0.611 nan 8.270 nan 0.000 0.439 227 E N -0.203 119.918 120.200 -0.131 0.000 2.971 227 E HA -0.174 4.178 4.350 0.002 0.000 0.278 227 E C -0.396 176.023 176.600 -0.301 0.000 1.009 227 E CA 1.218 57.583 56.400 -0.058 0.000 0.862 227 E CB -2.214 27.612 29.700 0.209 0.000 1.436 227 E HN 0.456 nan 8.360 nan 0.000 0.434 228 S N -1.566 113.738 115.700 -0.659 0.000 2.672 228 S HA 0.474 4.946 4.470 0.002 0.000 0.271 228 S C -0.313 173.780 174.600 -0.845 0.000 1.171 228 S CA -0.605 57.038 58.200 -0.927 0.000 0.817 228 S CB 2.063 65.202 63.200 -0.102 0.000 1.150 228 S HN 0.231 nan 8.310 nan 0.000 0.478 229 E N 0.052 119.970 120.200 -0.470 0.000 2.398 229 E HA 0.406 4.757 4.350 0.002 0.000 0.263 229 E C 0.562 177.090 176.600 -0.120 0.000 1.046 229 E CA -0.795 55.474 56.400 -0.219 0.000 0.908 229 E CB 0.133 29.839 29.700 0.010 0.000 0.963 229 E HN 0.834 nan 8.360 nan 0.000 0.431 230 c N 1.566 120.121 118.600 -0.076 0.000 2.574 230 c HA 0.755 5.327 4.570 0.002 0.000 0.335 230 c C 0.164 174.282 174.090 0.046 0.000 1.493 230 c CA -0.897 55.419 56.329 -0.022 0.000 2.217 230 c CB -0.033 42.475 42.510 -0.004 0.000 2.056 230 c HN 0.593 nan 8.230 nan 0.000 0.607 231 V N -0.413 119.537 119.914 0.059 0.000 2.841 231 V HA 0.525 4.647 4.120 0.002 0.000 0.310 231 V C -0.370 175.793 176.094 0.115 0.000 1.090 231 V CA -0.225 62.125 62.300 0.083 0.000 0.930 231 V CB 1.278 33.124 31.823 0.038 0.000 1.014 231 V HN 1.195 nan 8.190 nan 0.000 0.425 232 c N 3.147 121.838 118.600 0.152 0.000 2.529 232 c HA 0.722 5.293 4.570 0.002 0.000 0.329 232 c C -0.361 173.847 174.090 0.198 0.000 1.194 232 c CA -0.542 55.891 56.329 0.174 0.000 1.779 232 c CB 1.126 43.762 42.510 0.211 0.000 2.322 232 c HN 1.007 nan 8.230 nan 0.000 0.500 233 H N 2.460 121.570 119.070 0.067 0.000 3.018 233 H HA 0.199 4.757 4.556 0.003 0.000 0.334 233 H C 0.007 175.350 175.328 0.024 0.000 0.983 233 H CA 0.052 56.137 56.048 0.062 0.000 1.363 233 H CB 0.828 30.625 29.762 0.058 0.000 1.668 233 H HN 0.880 nan 8.280 nan 0.000 0.513 234 N N 3.378 121.863 118.700 -0.358 0.000 2.710 234 N HA -0.228 4.514 4.740 0.002 0.000 0.249 234 N C 1.047 176.265 175.510 -0.488 0.000 1.059 234 N CA 2.235 55.145 53.050 -0.233 0.000 0.720 234 N CB -1.206 37.146 38.487 -0.224 0.000 0.983 234 N HN 1.146 nan 8.380 nan 0.000 0.544 235 G N -3.150 105.250 108.800 -0.666 0.000 2.241 235 G HA2 -0.280 3.682 3.960 0.002 0.000 0.244 235 G HA3 -0.280 3.682 3.960 0.002 0.000 0.244 235 G C 0.006 174.645 174.900 -0.435 0.000 0.998 235 G CA 0.149 44.509 45.100 -1.233 0.000 0.621 235 G HN 0.801 nan 8.290 nan 0.000 0.519 236 V N 1.599 121.399 119.914 -0.190 0.000 2.408 236 V HA 0.442 4.563 4.120 0.002 0.000 0.267 236 V C 0.540 176.703 176.094 0.115 0.000 1.047 236 V CA -0.134 62.174 62.300 0.014 0.000 0.937 236 V CB 1.113 32.979 31.823 0.072 0.000 0.999 236 V HN 0.480 nan 8.190 nan 0.000 0.472 237 c N 7.848 126.549 118.600 0.167 0.000 2.301 237 c HA 0.444 5.015 4.570 0.002 0.000 0.313 237 c C -2.282 171.941 174.090 0.222 0.000 1.121 237 c CA -1.587 54.859 56.329 0.195 0.000 1.507 237 c CB 0.222 42.858 42.510 0.210 0.000 1.975 237 c HN 0.615 nan 8.230 nan 0.000 0.425 238 P HA 0.418 nan 4.420 nan 0.000 0.275 238 P C -0.669 176.635 177.300 0.008 0.000 1.228 238 P CA 0.006 63.069 63.100 -0.062 0.000 0.786 238 P CB 0.818 32.392 31.700 -0.209 0.000 0.927 239 V N 2.942 122.872 119.914 0.026 0.000 2.760 239 V HA 0.268 4.389 4.120 0.002 0.000 0.309 239 V C -0.250 175.828 176.094 -0.026 0.000 1.077 239 V CA -0.774 61.539 62.300 0.021 0.000 0.910 239 V CB 2.477 34.399 31.823 0.164 0.000 1.008 239 V HN 0.189 nan 8.190 nan 0.000 0.424 240 V N 4.991 124.810 119.914 -0.159 0.000 2.383 240 V HA 0.546 4.668 4.120 0.002 0.000 0.275 240 V C -0.595 175.398 176.094 -0.170 0.000 1.036 240 V CA -0.219 62.030 62.300 -0.085 0.000 0.889 240 V CB 0.939 32.702 31.823 -0.101 0.000 0.985 240 V HN 0.644 nan 8.190 nan 0.000 0.459 241 F N 1.775 121.813 119.950 0.148 0.000 2.561 241 F HA 0.738 5.267 4.527 0.002 0.000 0.321 241 F C 0.519 176.448 175.800 0.215 0.000 1.065 241 F CA -0.486 57.634 58.000 0.199 0.000 0.934 241 F CB 2.497 41.741 39.000 0.406 0.000 1.215 241 F HN 0.334 nan 8.300 nan 0.000 0.471 242 T N 0.823 115.572 114.554 0.325 0.000 2.893 242 T HA 0.413 4.764 4.350 0.002 0.000 0.293 242 T C -1.914 172.818 174.700 0.054 0.000 1.027 242 T CA -0.705 61.520 62.100 0.208 0.000 0.988 242 T CB 2.007 70.907 68.868 0.053 0.000 1.043 242 T HN 0.428 nan 8.240 nan 0.000 0.461 243 D N 0.279 120.670 120.400 -0.014 0.000 2.964 243 D HA 0.664 5.306 4.640 0.002 0.000 0.234 243 D C 0.123 176.371 176.300 -0.088 0.000 1.223 243 D CA 0.494 54.331 54.000 -0.273 0.000 0.889 243 D CB 1.713 41.898 40.800 -1.026 0.000 1.609 243 D HN 0.963 nan 8.370 nan 0.000 0.523 244 G N 1.299 110.058 108.800 -0.069 0.000 2.298 244 G HA2 0.115 4.076 3.960 0.002 0.000 0.309 244 G HA3 0.115 4.076 3.960 0.002 0.000 0.309 244 G C -0.694 174.214 174.900 0.013 0.000 1.279 244 G CA -0.224 44.867 45.100 -0.015 0.000 1.042 244 G HN 0.568 nan 8.290 nan 0.000 0.480 245 S N -0.165 115.543 115.700 0.013 0.000 2.568 245 S HA 0.489 4.961 4.470 0.002 0.000 0.282 245 S C 1.566 176.237 174.600 0.119 0.000 1.338 245 S CA 0.994 59.197 58.200 0.004 0.000 1.045 245 S CB 0.916 64.061 63.200 -0.092 0.000 0.873 245 S HN 2.076 nan 8.310 nan 0.000 0.516 246 A N 2.899 125.762 122.820 0.071 0.000 2.238 246 A HA 0.213 4.534 4.320 0.002 0.000 0.210 246 A C 1.386 178.914 177.584 -0.093 0.000 1.179 246 A CA 0.794 52.894 52.037 0.105 0.000 0.827 246 A CB -0.232 18.820 19.000 0.087 0.000 0.856 246 A HN 0.998 nan 8.150 nan 0.000 0.488 247 T N -4.262 110.190 114.554 -0.171 0.000 3.442 247 T HA 0.548 4.900 4.350 0.002 0.000 0.295 247 T C 0.201 174.555 174.700 -0.577 0.000 1.007 247 T CA 0.356 62.335 62.100 -0.201 0.000 0.962 247 T CB 0.049 68.878 68.868 -0.064 0.000 1.187 247 T HN 1.187 nan 8.240 nan 0.000 0.490 248 G N 1.257 109.433 108.800 -1.041 0.000 2.322 248 G HA2 0.539 4.500 3.960 0.002 0.000 0.295 248 G HA3 0.539 4.500 3.960 0.002 0.000 0.295 248 G C -3.377 170.879 174.900 -1.073 0.000 1.369 248 G CA -1.012 43.176 45.100 -1.519 0.000 0.821 248 G HN 0.011 nan 8.290 nan 0.000 0.536 249 P HA 0.422 nan 4.420 nan 0.000 0.265 249 P C -0.009 177.263 177.300 -0.046 0.000 1.187 249 P CA 0.677 63.627 63.100 -0.250 0.000 0.766 249 P CB 1.170 32.784 31.700 -0.142 0.000 0.820 250 A N 2.345 125.217 122.820 0.088 0.000 2.524 250 A HA 0.573 4.894 4.320 0.002 0.000 0.286 250 A C -1.154 176.499 177.584 0.115 0.000 1.203 250 A CA -0.615 51.471 52.037 0.081 0.000 0.736 250 A CB 1.223 20.263 19.000 0.066 0.000 1.322 250 A HN 0.487 nan 8.150 nan 0.000 0.424 251 E N 0.831 121.136 120.200 0.176 0.000 2.101 251 E HA 0.437 4.788 4.350 0.002 0.000 0.260 251 E C -1.187 175.648 176.600 0.391 0.000 0.897 251 E CA -0.303 56.268 56.400 0.286 0.000 0.744 251 E CB 1.564 31.509 29.700 0.408 0.000 1.140 251 E HN 0.463 nan 8.360 nan 0.000 0.419 252 T N 3.123 117.821 114.554 0.240 0.000 2.829 252 T HA 0.445 4.796 4.350 0.002 0.000 0.282 252 T C -0.067 174.737 174.700 0.172 0.000 0.990 252 T CA -0.593 61.645 62.100 0.229 0.000 1.028 252 T CB 0.860 69.790 68.868 0.104 0.000 0.951 252 T HN 0.251 nan 8.240 nan 0.000 0.460 253 R N 2.023 122.643 120.500 0.201 0.000 2.744 253 R HA 0.599 4.941 4.340 0.002 0.000 0.279 253 R C -0.807 175.569 176.300 0.126 0.000 0.977 253 R CA -0.887 55.242 56.100 0.048 0.000 0.906 253 R CB 2.066 32.145 30.300 -0.367 0.000 1.197 253 R HN 0.509 nan 8.270 nan 0.000 0.463 254 I N 2.853 123.403 120.570 -0.034 0.000 2.330 254 I HA 0.283 4.454 4.170 0.002 0.000 0.289 254 I C -0.872 175.085 176.117 -0.266 0.000 1.001 254 I CA -0.697 60.502 61.300 -0.168 0.000 1.193 254 I CB 0.855 38.602 38.000 -0.421 0.000 1.345 254 I HN 0.422 nan 8.210 nan 0.000 0.461 255 Y N 5.383 125.554 120.300 -0.217 0.000 2.330 255 Y HA 0.365 4.916 4.550 0.002 0.000 0.336 255 Y C -0.524 175.023 175.900 -0.587 0.000 1.036 255 Y CA -0.308 57.589 58.100 -0.338 0.000 1.125 255 Y CB 1.329 39.551 38.460 -0.397 0.000 1.194 255 Y HN 0.334 nan 8.280 nan 0.000 0.469 256 Y N 4.062 124.233 120.300 -0.215 0.000 2.417 256 Y HA 0.379 4.930 4.550 0.002 0.000 0.336 256 Y C -0.903 174.879 175.900 -0.198 0.000 0.961 256 Y CA -0.925 57.096 58.100 -0.132 0.000 1.215 256 Y CB 0.185 38.597 38.460 -0.080 0.000 1.120 256 Y HN 0.397 nan 8.280 nan 0.000 0.499 257 F N 2.500 122.570 119.950 0.201 0.000 2.397 257 F HA 0.567 5.096 4.527 0.002 0.000 0.331 257 F C 0.129 175.941 175.800 0.020 0.000 1.090 257 F CA -1.094 56.975 58.000 0.115 0.000 1.065 257 F CB 1.571 40.633 39.000 0.102 0.000 1.184 257 F HN 0.202 nan 8.300 nan 0.000 0.499 258 K N 1.723 122.209 120.400 0.143 0.000 2.615 258 K HA 0.269 4.590 4.320 0.002 0.000 0.249 258 K C -0.784 175.699 176.600 -0.195 0.000 0.977 258 K CA -0.392 55.858 56.287 -0.061 0.000 0.833 258 K CB 0.817 33.265 32.500 -0.087 0.000 1.208 258 K HN 0.750 nan 8.250 nan 0.000 0.443 259 E N 2.491 122.380 120.200 -0.519 0.000 2.476 259 E HA -0.268 4.083 4.350 0.002 0.000 0.251 259 E C 0.510 176.596 176.600 -0.856 0.000 1.130 259 E CA 0.726 56.406 56.400 -1.201 0.000 0.736 259 E CB -1.506 27.922 29.700 -0.454 0.000 1.298 259 E HN 1.162 nan 8.360 nan 0.000 0.400 260 G N -0.238 108.263 108.800 -0.499 0.000 2.184 260 G HA2 -0.385 3.576 3.960 0.002 0.000 0.264 260 G HA3 -0.385 3.576 3.960 0.002 0.000 0.264 260 G C 0.199 175.147 174.900 0.080 0.000 0.975 260 G CA 0.983 46.013 45.100 -0.117 0.000 0.642 260 G HN 0.287 nan 8.290 nan 0.000 0.536 261 K N -0.227 120.240 120.400 0.112 0.000 2.156 261 K HA 0.667 4.989 4.320 0.002 0.000 0.254 261 K C 0.260 177.022 176.600 0.270 0.000 0.950 261 K CA -0.996 55.395 56.287 0.173 0.000 0.849 261 K CB 1.717 34.258 32.500 0.068 0.000 1.100 261 K HN 0.165 nan 8.250 nan 0.000 0.434 262 I N 4.062 124.766 120.570 0.225 0.000 2.379 262 I HA -0.033 4.138 4.170 0.002 0.000 0.290 262 I C 1.179 177.339 176.117 0.072 0.000 1.063 262 I CA 0.016 61.388 61.300 0.120 0.000 1.351 262 I CB 0.380 38.488 38.000 0.181 0.000 1.410 262 I HN 0.512 nan 8.210 nan 0.000 0.505 263 L N 5.562 126.808 121.223 0.039 0.000 2.162 263 L HA 0.139 4.481 4.340 0.002 0.000 0.205 263 L C 0.919 177.775 176.870 -0.023 0.000 1.086 263 L CA 0.920 55.766 54.840 0.010 0.000 0.778 263 L CB -0.164 41.897 42.059 0.003 0.000 0.928 263 L HN 0.578 nan 8.230 nan 0.000 0.446 264 K N -0.427 119.972 120.400 -0.001 0.000 2.597 264 K HA 0.240 4.562 4.320 0.002 0.000 0.282 264 K C -2.165 174.446 176.600 0.018 0.000 0.975 264 K CA -0.783 55.468 56.287 -0.059 0.000 0.867 264 K CB 1.962 34.371 32.500 -0.151 0.000 1.465 264 K HN 0.090 nan 8.250 nan 0.000 0.417 265 W N 1.970 123.100 121.300 -0.282 0.000 3.031 265 W HA 0.634 5.295 4.660 0.002 0.000 0.337 265 W C -1.486 174.854 176.519 -0.299 0.000 1.187 265 W CA -0.653 56.378 57.345 -0.523 0.000 1.166 265 W CB 1.178 29.756 29.460 -1.469 0.000 1.437 265 W HN 0.578 nan 8.180 nan 0.000 0.551 266 E N 2.461 122.703 120.200 0.070 0.000 2.317 266 E HA 0.397 4.748 4.350 0.002 0.000 0.270 266 E C -2.502 174.243 176.600 0.242 0.000 0.885 266 E CA -2.068 54.347 56.400 0.025 0.000 0.760 266 E CB 3.352 33.158 29.700 0.177 0.000 1.227 266 E HN 0.019 nan 8.360 nan 0.000 0.434 267 P HA 0.055 nan 4.420 nan 0.000 0.275 267 P C -0.369 177.059 177.300 0.214 0.000 1.228 267 P CA -0.626 62.606 63.100 0.220 0.000 0.786 267 P CB 0.669 32.477 31.700 0.179 0.000 0.927 268 L N 1.970 123.298 121.223 0.175 0.000 2.559 268 L HA 0.283 4.624 4.340 0.002 0.000 0.282 268 L C -0.027 177.005 176.870 0.271 0.000 1.232 268 L CA 0.814 55.798 54.840 0.240 0.000 0.885 268 L CB -0.598 41.546 42.059 0.143 0.000 1.131 268 L HN 0.593 nan 8.230 nan 0.000 0.498 269 A N 3.263 126.304 122.820 0.368 0.000 2.443 269 A HA 0.962 5.284 4.320 0.002 0.000 0.278 269 A C 0.374 177.983 177.584 0.043 0.000 1.252 269 A CA -0.131 51.951 52.037 0.075 0.000 0.816 269 A CB 0.490 19.417 19.000 -0.121 0.000 1.369 269 A HN 1.871 nan 8.150 nan 0.000 0.446 270 G N -1.128 107.666 108.800 -0.011 0.000 2.584 270 G HA2 0.021 3.982 3.960 0.002 0.000 0.229 270 G HA3 0.021 3.982 3.960 0.002 0.000 0.229 270 G C 0.685 175.612 174.900 0.045 0.000 1.320 270 G CA 0.916 46.017 45.100 0.002 0.000 0.891 270 G HN 2.198 nan 8.290 nan 0.000 0.573 271 T N -1.376 113.210 114.554 0.053 0.000 3.040 271 T HA 0.652 5.003 4.350 0.002 0.000 0.250 271 T C 1.285 176.071 174.700 0.143 0.000 1.058 271 T CA 1.467 63.630 62.100 0.104 0.000 0.988 271 T CB 0.221 69.165 68.868 0.126 0.000 0.993 271 T HN 2.198 nan 8.240 nan 0.000 0.519 272 A N 1.924 124.741 122.820 -0.004 0.000 2.546 272 A HA 0.386 4.708 4.320 0.002 0.000 0.243 272 A C 1.269 178.918 177.584 0.107 0.000 1.063 272 A CA -0.301 51.648 52.037 -0.147 0.000 0.757 272 A CB 0.324 19.175 19.000 -0.248 0.000 0.991 272 A HN 0.197 nan 8.150 nan 0.000 0.503 273 K N 0.641 121.197 120.400 0.259 0.000 2.354 273 K HA 0.107 4.429 4.320 0.002 0.000 0.194 273 K C 0.238 177.131 176.600 0.487 0.000 1.045 273 K CA 0.760 57.260 56.287 0.355 0.000 1.026 273 K CB 0.251 32.939 32.500 0.314 0.000 0.866 273 K HN 0.846 nan 8.250 nan 0.000 0.530 274 H N -0.296 118.948 119.070 0.290 0.000 3.086 274 H HA 0.291 4.848 4.556 0.003 0.000 0.353 274 H C -1.527 173.896 175.328 0.158 0.000 1.134 274 H CA -0.520 55.696 56.048 0.280 0.000 1.248 274 H CB 1.422 31.435 29.762 0.418 0.000 1.878 274 H HN -0.202 nan 8.280 nan 0.000 0.527 275 I N 3.830 124.267 120.570 -0.222 0.000 2.533 275 I HA 0.321 4.492 4.170 0.002 0.000 0.290 275 I C -0.403 175.629 176.117 -0.142 0.000 1.056 275 I CA -0.360 60.875 61.300 -0.108 0.000 1.057 275 I CB 1.953 39.913 38.000 -0.067 0.000 1.240 275 I HN 0.638 nan 8.210 nan 0.000 0.423 276 E N 4.164 124.346 120.200 -0.029 0.000 2.366 276 E HA 0.331 4.682 4.350 0.002 0.000 0.278 276 E C -1.007 175.584 176.600 -0.015 0.000 0.923 276 E CA -0.754 55.645 56.400 -0.001 0.000 0.761 276 E CB 2.203 31.946 29.700 0.073 0.000 1.231 276 E HN 0.478 nan 8.360 nan 0.000 0.443 277 E N 0.119 120.304 120.200 -0.025 0.000 2.228 277 E HA -0.221 4.131 4.350 0.002 0.000 0.213 277 E C -0.846 175.712 176.600 -0.071 0.000 1.282 277 E CA 0.050 56.417 56.400 -0.055 0.000 0.707 277 E CB -1.633 28.010 29.700 -0.096 0.000 1.150 277 E HN 0.360 nan 8.360 nan 0.000 0.362 278 c N 1.353 119.908 118.600 -0.074 0.000 2.648 278 c HA 0.164 4.735 4.570 0.002 0.000 0.419 278 c C 1.172 175.224 174.090 -0.062 0.000 1.352 278 c CA -0.208 56.079 56.329 -0.069 0.000 1.816 278 c CB 0.279 42.739 42.510 -0.085 0.000 2.598 278 c HN 0.358 nan 8.230 nan 0.000 0.598 279 S N 2.242 117.927 115.700 -0.024 0.000 2.422 279 S HA 0.464 4.936 4.470 0.002 0.000 0.308 279 S C -0.286 174.323 174.600 0.014 0.000 1.097 279 S CA -0.471 57.737 58.200 0.013 0.000 1.099 279 S CB 0.451 63.700 63.200 0.081 0.000 0.976 279 S HN 0.848 nan 8.310 nan 0.000 0.471 280 c N 3.419 122.022 118.600 0.005 0.000 2.529 280 c HA 0.900 5.471 4.570 0.002 0.000 0.329 280 c C -0.560 173.570 174.090 0.067 0.000 1.194 280 c CA -0.969 55.342 56.329 -0.030 0.000 1.779 280 c CB 0.209 42.677 42.510 -0.071 0.000 2.322 280 c HN 0.964 nan 8.230 nan 0.000 0.500 281 Y N -0.741 119.531 120.300 -0.048 0.000 2.655 281 Y HA 0.830 5.381 4.550 0.002 0.000 0.336 281 Y C -0.322 175.586 175.900 0.013 0.000 1.154 281 Y CA -0.940 57.156 58.100 -0.008 0.000 1.055 281 Y CB 1.069 39.547 38.460 0.029 0.000 1.295 281 Y HN 0.846 nan 8.280 nan 0.000 0.465 282 G N 0.841 109.718 108.800 0.129 0.000 2.542 282 G HA2 0.659 4.620 3.960 0.002 0.000 0.311 282 G HA3 0.659 4.620 3.960 0.002 0.000 0.311 282 G C -1.915 173.125 174.900 0.234 0.000 1.298 282 G CA -1.001 44.130 45.100 0.051 0.000 0.973 282 G HN 0.937 nan 8.290 nan 0.000 0.487 283 E N -0.066 120.275 120.200 0.236 0.000 2.380 283 E HA 0.516 4.867 4.350 0.002 0.000 0.281 283 E C -0.129 176.577 176.600 0.178 0.000 0.999 283 E CA -1.187 55.421 56.400 0.347 0.000 0.800 283 E CB 0.912 30.854 29.700 0.403 0.000 1.228 283 E HN 0.516 nan 8.360 nan 0.000 0.436 284 R N 1.800 122.389 120.500 0.149 0.000 3.109 284 R HA -0.131 4.211 4.340 0.002 0.000 0.241 284 R C 0.197 176.495 176.300 -0.003 0.000 0.882 284 R CA 0.724 56.862 56.100 0.062 0.000 0.604 284 R CB -2.232 28.096 30.300 0.046 0.000 1.040 284 R HN 1.501 nan 8.270 nan 0.000 0.480 285 A N -0.627 122.153 122.820 -0.068 0.000 2.816 285 A HA -0.286 4.036 4.320 0.002 0.000 0.270 285 A C 0.308 177.747 177.584 -0.242 0.000 1.413 285 A CA 1.936 53.762 52.037 -0.352 0.000 0.866 285 A CB -0.970 17.841 19.000 -0.314 0.000 1.032 285 A HN 0.733 nan 8.150 nan 0.000 0.642 286 E N -0.820 119.312 120.200 -0.113 0.000 2.292 286 E HA 0.711 5.063 4.350 0.002 0.000 0.272 286 E C -0.841 175.704 176.600 -0.092 0.000 0.881 286 E CA -0.913 55.437 56.400 -0.083 0.000 0.754 286 E CB 1.250 30.922 29.700 -0.048 0.000 1.201 286 E HN 0.485 nan 8.360 nan 0.000 0.425 287 I N 3.063 123.570 120.570 -0.104 0.000 2.378 287 I HA 0.283 4.454 4.170 0.002 0.000 0.291 287 I C -0.515 175.463 176.117 -0.233 0.000 0.992 287 I CA -0.481 60.720 61.300 -0.165 0.000 1.154 287 I CB 2.094 40.044 38.000 -0.084 0.000 1.315 287 I HN 0.437 nan 8.210 nan 0.000 0.448 288 T N 5.065 119.337 114.554 -0.469 0.000 2.779 288 T HA 0.383 4.735 4.350 0.002 0.000 0.280 288 T C -0.708 173.753 174.700 -0.398 0.000 0.987 288 T CA -0.327 61.499 62.100 -0.458 0.000 0.966 288 T CB 0.749 69.235 68.868 -0.637 0.000 0.933 288 T HN 0.505 nan 8.240 nan 0.000 0.442 289 c N 3.451 121.936 118.600 -0.193 0.000 2.345 289 c HA 0.642 5.214 4.570 0.002 0.000 0.323 289 c C 0.684 174.734 174.090 -0.067 0.000 1.276 289 c CA -0.830 55.430 56.329 -0.115 0.000 1.543 289 c CB 0.633 43.082 42.510 -0.101 0.000 2.211 289 c HN 0.856 nan 8.230 nan 0.000 0.493 290 T N 2.752 117.290 114.554 -0.026 0.000 2.767 290 T HA 0.512 4.864 4.350 0.002 0.000 0.284 290 T C 0.098 174.785 174.700 -0.021 0.000 0.973 290 T CA -0.221 61.869 62.100 -0.018 0.000 0.996 290 T CB 0.461 69.330 68.868 0.002 0.000 0.927 290 T HN 0.813 nan 8.240 nan 0.000 0.456 291 c N 1.973 120.552 118.600 -0.035 0.000 3.082 291 c HA 0.754 5.325 4.570 0.002 0.000 0.384 291 c C 0.260 174.345 174.090 -0.008 0.000 1.832 291 c CA -1.177 55.133 56.329 -0.032 0.000 1.605 291 c CB 1.158 43.640 42.510 -0.047 0.000 2.303 291 c HN 0.895 nan 8.230 nan 0.000 0.473 292 R N 1.202 121.710 120.500 0.014 0.000 2.409 292 R HA 0.322 4.664 4.340 0.002 0.000 0.313 292 R C -1.537 174.853 176.300 0.150 0.000 0.953 292 R CA -0.061 56.076 56.100 0.061 0.000 0.849 292 R CB 0.751 31.069 30.300 0.030 0.000 1.171 292 R HN 0.822 nan 8.270 nan 0.000 0.458 293 D N 3.682 124.204 120.400 0.203 0.000 2.441 293 D HA 0.012 4.654 4.640 0.002 0.000 0.221 293 D C 0.212 176.681 176.300 0.281 0.000 1.156 293 D CA 0.075 54.270 54.000 0.325 0.000 0.896 293 D CB 0.641 41.666 40.800 0.375 0.000 1.028 293 D HN 0.665 nan 8.370 nan 0.000 0.509 294 N N 3.100 122.015 118.700 0.358 0.000 2.270 294 N HA -0.143 4.599 4.740 0.002 0.000 0.181 294 N C 1.334 176.890 175.510 0.076 0.000 1.016 294 N CA 0.539 53.695 53.050 0.177 0.000 0.870 294 N CB 0.044 38.655 38.487 0.206 0.000 0.979 294 N HN 0.513 nan 8.380 nan 0.000 0.431 295 W N 1.484 122.601 121.300 -0.305 0.000 2.408 295 W HA -0.020 4.641 4.660 0.002 0.000 0.311 295 W C 1.549 178.009 176.519 -0.098 0.000 1.190 295 W CA 1.532 58.702 57.345 -0.292 0.000 1.321 295 W CB -0.279 28.915 29.460 -0.443 0.000 1.143 295 W HN 0.066 nan 8.180 nan 0.000 0.501 296 Q N -1.526 118.173 119.800 -0.167 0.000 2.279 296 Q HA 0.231 4.573 4.340 0.002 0.000 0.261 296 Q C 0.717 176.627 176.000 -0.150 0.000 0.796 296 Q CA 0.406 56.017 55.803 -0.318 0.000 0.971 296 Q CB 1.000 29.332 28.738 -0.678 0.000 1.179 296 Q HN 0.085 nan 8.270 nan 0.000 0.505 297 G N -0.021 108.763 108.800 -0.027 0.000 2.325 297 G HA2 0.313 4.275 3.960 0.002 0.000 0.298 297 G HA3 0.313 4.275 3.960 0.002 0.000 0.298 297 G C 0.087 175.032 174.900 0.074 0.000 1.134 297 G CA -0.228 44.886 45.100 0.024 0.000 0.876 297 G HN -0.005 nan 8.290 nan 0.000 0.452 298 S N 1.195 116.937 115.700 0.070 0.000 2.502 298 S HA 0.018 4.490 4.470 0.002 0.000 0.215 298 S C 1.170 175.806 174.600 0.060 0.000 1.009 298 S CA -0.401 57.844 58.200 0.076 0.000 0.908 298 S CB -0.057 63.195 63.200 0.088 0.000 0.801 298 S HN 0.850 nan 8.310 nan 0.000 0.505 299 N N 2.136 120.883 118.700 0.079 0.000 2.467 299 N HA 0.131 4.872 4.740 0.002 0.000 0.262 299 N C -0.492 175.140 175.510 0.203 0.000 1.234 299 N CA -0.187 52.914 53.050 0.086 0.000 0.952 299 N CB 0.364 38.892 38.487 0.069 0.000 1.158 299 N HN 0.056 nan 8.380 nan 0.000 0.463 300 R N 0.111 120.715 120.500 0.175 0.000 2.407 300 R HA 0.419 4.760 4.340 0.002 0.000 0.303 300 R C -2.155 174.224 176.300 0.131 0.000 0.981 300 R CA -1.678 54.511 56.100 0.147 0.000 0.905 300 R CB 1.350 31.672 30.300 0.036 0.000 1.099 300 R HN 0.560 nan 8.270 nan 0.000 0.459 301 P HA 0.097 nan 4.420 nan 0.000 0.274 301 P C -0.723 176.467 177.300 -0.183 0.000 1.231 301 P CA -0.239 62.619 63.100 -0.404 0.000 0.790 301 P CB 1.012 32.405 31.700 -0.512 0.000 0.951 302 V N 3.629 123.435 119.914 -0.180 0.000 2.577 302 V HA 0.386 4.507 4.120 0.002 0.000 0.303 302 V C 0.315 176.366 176.094 -0.072 0.000 1.042 302 V CA -0.553 61.694 62.300 -0.088 0.000 0.872 302 V CB 1.695 33.494 31.823 -0.041 0.000 0.998 302 V HN 0.388 nan 8.190 nan 0.000 0.423 303 I N 4.712 125.249 120.570 -0.054 0.000 2.377 303 I HA 0.566 4.737 4.170 0.002 0.000 0.293 303 I C 0.026 176.132 176.117 -0.019 0.000 0.987 303 I CA -0.528 60.766 61.300 -0.009 0.000 1.185 303 I CB 1.659 39.642 38.000 -0.028 0.000 1.341 303 I HN 0.501 nan 8.210 nan 0.000 0.455 304 R N 6.414 126.926 120.500 0.020 0.000 2.494 304 R HA 0.695 5.037 4.340 0.002 0.000 0.305 304 R C -1.088 175.243 176.300 0.052 0.000 0.959 304 R CA -0.435 55.663 56.100 -0.004 0.000 0.864 304 R CB 1.952 32.243 30.300 -0.014 0.000 1.159 304 R HN 0.524 nan 8.270 nan 0.000 0.446 305 I N 1.354 121.941 120.570 0.029 0.000 2.433 305 I HA 0.209 4.381 4.170 0.002 0.000 0.292 305 I C -0.613 175.540 176.117 0.061 0.000 1.001 305 I CA -0.803 60.554 61.300 0.095 0.000 1.119 305 I CB 2.031 40.078 38.000 0.079 0.000 1.289 305 I HN 0.465 nan 8.210 nan 0.000 0.438 306 D N 8.787 129.236 120.400 0.081 0.000 2.428 306 D HA 0.224 4.866 4.640 0.002 0.000 0.221 306 D C -1.751 174.580 176.300 0.051 0.000 1.123 306 D CA -2.197 51.817 54.000 0.023 0.000 0.869 306 D CB 1.571 42.367 40.800 -0.005 0.000 1.032 306 D HN 0.229 nan 8.370 nan 0.000 0.506 307 P HA -0.038 nan 4.420 nan 0.000 0.241 307 P C 1.185 178.526 177.300 0.069 0.000 1.191 307 P CA 0.112 63.286 63.100 0.124 0.000 0.771 307 P CB 0.809 32.599 31.700 0.150 0.000 0.929 308 V N 0.948 120.876 119.914 0.024 0.000 2.341 308 V HA 0.007 4.129 4.120 0.002 0.000 0.240 308 V C 2.720 178.782 176.094 -0.054 0.000 1.035 308 V CA 1.896 64.210 62.300 0.022 0.000 1.033 308 V CB -1.571 30.279 31.823 0.044 0.000 0.678 308 V HN 0.040 nan 8.190 nan 0.000 0.464 309 A N -0.660 122.118 122.820 -0.070 0.000 2.121 309 A HA -0.060 4.262 4.320 0.002 0.000 0.218 309 A C 1.402 178.860 177.584 -0.210 0.000 1.154 309 A CA 0.983 52.955 52.037 -0.110 0.000 0.679 309 A CB -0.719 18.233 19.000 -0.080 0.000 0.795 309 A HN 0.594 nan 8.150 nan 0.000 0.458 310 M N 0.203 119.633 119.600 -0.283 0.000 2.253 310 M HA -0.169 4.313 4.480 0.002 0.000 0.195 310 M C 0.114 176.106 176.300 -0.513 0.000 0.512 310 M CA 0.917 55.779 55.300 -0.730 0.000 0.442 310 M CB -2.494 29.448 32.600 -1.097 0.000 1.189 310 M HN 0.671 nan 8.290 nan 0.000 0.923 311 T N -2.723 111.769 114.554 -0.103 0.000 2.887 311 T HA 0.904 5.255 4.350 0.002 0.000 0.292 311 T C -0.534 174.289 174.700 0.206 0.000 1.087 311 T CA -0.757 61.373 62.100 0.050 0.000 1.009 311 T CB 2.886 71.728 68.868 -0.043 0.000 1.203 311 T HN 0.525 nan 8.240 nan 0.000 0.518 312 H N -0.875 118.233 119.070 0.062 0.000 2.990 312 H HA 0.780 5.337 4.556 0.002 0.000 0.343 312 H C -1.185 174.152 175.328 0.015 0.000 1.270 312 H CA -0.673 55.404 56.048 0.048 0.000 1.118 312 H CB 1.491 31.293 29.762 0.066 0.000 1.861 312 H HN 1.014 nan 8.280 nan 0.000 0.544 313 T N -1.138 113.394 114.554 -0.036 0.000 2.887 313 T HA 0.649 5.001 4.350 0.002 0.000 0.292 313 T C -0.488 174.249 174.700 0.062 0.000 1.087 313 T CA -0.498 61.546 62.100 -0.095 0.000 1.009 313 T CB 1.582 70.418 68.868 -0.052 0.000 1.203 313 T HN 1.005 nan 8.240 nan 0.000 0.518 314 S N 0.023 115.738 115.700 0.026 0.000 2.556 314 S HA 0.787 5.258 4.470 0.002 0.000 0.271 314 S C -0.985 173.604 174.600 -0.018 0.000 1.135 314 S CA -0.700 57.510 58.200 0.016 0.000 0.858 314 S CB 2.194 65.413 63.200 0.032 0.000 1.114 314 S HN 1.372 nan 8.310 nan 0.000 0.468 315 Q N 0.539 120.301 119.800 -0.064 0.000 2.776 315 Q HA 0.613 4.955 4.340 0.002 0.000 0.347 315 Q C -1.885 174.022 176.000 -0.156 0.000 0.749 315 Q CA -1.045 54.744 55.803 -0.024 0.000 0.866 315 Q CB 0.540 29.305 28.738 0.046 0.000 1.270 315 Q HN 0.684 nan 8.270 nan 0.000 0.512 316 Y N -0.048 120.269 120.300 0.027 0.000 2.549 316 Y HA 0.534 5.086 4.550 0.003 0.000 0.339 316 Y C -0.055 175.853 175.900 0.013 0.000 1.053 316 Y CA -1.151 56.963 58.100 0.023 0.000 1.105 316 Y CB 1.707 40.184 38.460 0.028 0.000 1.258 316 Y HN 0.448 nan 8.280 nan 0.000 0.478 317 I N 2.089 122.761 120.570 0.170 0.000 2.752 317 I HA -0.187 3.984 4.170 0.002 0.000 0.286 317 I C 0.603 176.771 176.117 0.085 0.000 1.180 317 I CA 0.199 61.553 61.300 0.090 0.000 1.404 317 I CB 0.124 38.148 38.000 0.041 0.000 1.389 317 I HN 0.822 nan 8.210 nan 0.000 0.549 318 c N 3.566 122.200 118.600 0.057 0.000 2.419 318 c HA -0.116 4.456 4.570 0.002 0.000 0.281 318 c C 1.906 175.990 174.090 -0.011 0.000 1.336 318 c CA 0.391 56.740 56.329 0.032 0.000 1.770 318 c CB -0.872 41.652 42.510 0.025 0.000 1.929 318 c HN 0.874 nan 8.230 nan 0.000 0.509 319 S N 1.623 117.307 115.700 -0.027 0.000 2.558 319 S HA 0.028 4.499 4.470 0.002 0.000 0.291 319 S C -0.931 173.600 174.600 -0.114 0.000 1.306 319 S CA -0.643 57.518 58.200 -0.064 0.000 1.056 319 S CB 0.755 63.915 63.200 -0.067 0.000 0.836 319 S HN 0.364 nan 8.310 nan 0.000 0.504 320 P HA 0.045 nan 4.420 nan 0.000 0.245 320 P C -0.100 177.075 177.300 -0.210 0.000 1.212 320 P CA 0.223 63.191 63.100 -0.219 0.000 0.774 320 P CB -0.132 31.463 31.700 -0.174 0.000 0.999 321 V N 2.481 122.302 119.914 -0.155 0.000 2.364 321 V HA 0.038 4.160 4.120 0.002 0.000 0.252 321 V C 0.911 176.916 176.094 -0.149 0.000 1.075 321 V CA -0.033 62.181 62.300 -0.143 0.000 1.033 321 V CB -0.720 31.028 31.823 -0.125 0.000 1.116 321 V HN -0.005 nan 8.190 nan 0.000 0.488 322 L N 4.857 125.981 121.223 -0.164 0.000 2.349 322 L HA 0.377 4.718 4.340 0.002 0.000 0.275 322 L C 1.249 178.052 176.870 -0.112 0.000 1.115 322 L CA 0.037 54.791 54.840 -0.144 0.000 0.820 322 L CB 1.288 43.250 42.059 -0.162 0.000 1.135 322 L HN 0.743 nan 8.230 nan 0.000 0.445 323 T N -3.907 110.593 114.554 -0.090 0.000 3.091 323 T HA 0.146 4.497 4.350 0.002 0.000 0.277 323 T C 0.226 174.885 174.700 -0.068 0.000 0.996 323 T CA -0.507 61.527 62.100 -0.110 0.000 0.897 323 T CB 0.162 68.938 68.868 -0.155 0.000 1.109 323 T HN 0.411 nan 8.240 nan 0.000 0.534 324 D N 1.928 122.314 120.400 -0.024 0.000 2.478 324 D HA 0.392 5.034 4.640 0.002 0.000 0.269 324 D C -0.466 175.844 176.300 0.017 0.000 1.232 324 D CA -0.381 53.626 54.000 0.010 0.000 1.059 324 D CB 1.055 41.880 40.800 0.042 0.000 1.104 324 D HN 0.329 nan 8.370 nan 0.000 0.566 325 N N 0.071 118.798 118.700 0.045 0.000 2.521 325 N HA 0.188 4.930 4.740 0.002 0.000 0.269 325 N C -3.051 172.503 175.510 0.073 0.000 1.079 325 N CA -1.105 51.980 53.050 0.057 0.000 0.980 325 N CB 2.485 41.016 38.487 0.074 0.000 1.667 325 N HN 0.071 nan 8.380 nan 0.000 0.498 326 P HA 0.229 nan 4.420 nan 0.000 0.272 326 P C -0.938 176.387 177.300 0.041 0.000 1.240 326 P CA 0.079 63.210 63.100 0.052 0.000 0.791 326 P CB 0.970 32.700 31.700 0.049 0.000 0.978 327 R N -0.411 120.109 120.500 0.032 0.000 2.710 327 R HA 0.652 4.994 4.340 0.002 0.000 0.270 327 R C -2.976 173.341 176.300 0.028 0.000 1.021 327 R CA -2.066 54.052 56.100 0.030 0.000 0.889 327 R CB 0.756 31.063 30.300 0.012 0.000 1.243 327 R HN 0.184 nan 8.270 nan 0.000 0.464 328 P HA 0.102 nan 4.420 nan 0.000 0.279 328 P C -0.807 176.502 177.300 0.015 0.000 1.282 328 P CA -0.562 62.565 63.100 0.044 0.000 0.788 328 P CB 0.439 32.193 31.700 0.090 0.000 1.139 329 N N 0.416 119.122 118.700 0.009 0.000 2.453 329 N HA 0.028 4.770 4.740 0.002 0.000 0.253 329 N C -0.162 175.319 175.510 -0.049 0.000 1.252 329 N CA 0.283 53.322 53.050 -0.018 0.000 0.917 329 N CB -0.171 38.309 38.487 -0.012 0.000 1.117 329 N HN 0.352 nan 8.380 nan 0.000 0.442 330 D N 1.694 122.047 120.400 -0.079 0.000 2.458 330 D HA 0.128 4.769 4.640 0.002 0.000 0.243 330 D C -1.447 174.782 176.300 -0.117 0.000 1.146 330 D CA -0.392 53.529 54.000 -0.131 0.000 0.877 330 D CB 0.411 41.142 40.800 -0.116 0.000 1.176 330 D HN 0.336 nan 8.370 nan 0.000 0.461 331 P HA 0.180 nan 4.420 nan 0.000 0.317 331 P C 0.553 177.793 177.300 -0.099 0.000 1.307 331 P CA -0.167 62.869 63.100 -0.107 0.000 0.749 331 P CB 0.479 32.109 31.700 -0.117 0.000 1.377 332 T N -4.206 110.312 114.554 -0.060 0.000 3.014 332 T HA 0.239 4.591 4.350 0.002 0.000 0.250 332 T C 0.695 175.363 174.700 -0.053 0.000 1.060 332 T CA 0.056 62.123 62.100 -0.054 0.000 1.040 332 T CB -0.356 68.493 68.868 -0.033 0.000 0.971 332 T HN 0.262 nan 8.240 nan 0.000 0.497 336 K N -0.676 119.764 120.400 0.068 0.000 2.443 336 K HA 0.469 4.790 4.320 0.002 0.000 0.252 336 K C -0.063 176.555 176.600 0.029 0.000 0.933 336 K CA -0.793 55.516 56.287 0.037 0.000 0.792 336 K CB 2.147 34.647 32.500 -0.001 0.000 1.185 336 K HN 0.436 nan 8.250 nan 0.000 0.425 337 c N 1.563 120.193 118.600 0.050 0.000 2.485 337 c HA 0.030 4.602 4.570 0.002 0.000 0.278 337 c C 1.122 175.315 174.090 0.173 0.000 1.356 337 c CA 0.340 56.727 56.329 0.098 0.000 1.747 337 c CB -0.729 41.820 42.510 0.064 0.000 2.001 337 c HN 0.870 nan 8.230 nan 0.000 0.501 338 N N -0.367 118.409 118.700 0.127 0.000 2.241 338 N HA 0.166 4.908 4.740 0.002 0.000 0.238 338 N C -1.187 174.415 175.510 0.153 0.000 1.244 338 N CA 0.078 53.239 53.050 0.185 0.000 0.880 338 N CB 0.607 39.155 38.487 0.102 0.000 1.179 338 N HN 0.364 nan 8.380 nan 0.000 0.513 339 D N -0.146 120.210 120.400 -0.074 0.000 2.583 339 D HA 0.238 4.879 4.640 0.002 0.000 0.248 339 D C -2.838 172.922 176.300 -0.899 0.000 1.209 339 D CA -1.401 52.426 54.000 -0.288 0.000 0.848 339 D CB 2.653 43.342 40.800 -0.185 0.000 1.431 339 D HN -0.193 nan 8.370 nan 0.000 0.436 340 P HA 0.044 nan 4.420 nan 0.000 0.271 340 P C -0.640 176.400 177.300 -0.432 0.000 1.220 340 P CA -0.065 62.594 63.100 -0.736 0.000 0.768 340 P CB 0.135 31.604 31.700 -0.386 0.000 0.848 341 Y N 6.855 126.929 120.300 -0.376 0.000 2.480 341 Y HA 0.176 4.727 4.550 0.002 0.000 0.341 341 Y C -1.749 174.045 175.900 -0.176 0.000 1.031 341 Y CA -1.548 56.416 58.100 -0.226 0.000 1.295 341 Y CB 0.339 38.702 38.460 -0.163 0.000 1.162 341 Y HN 0.359 nan 8.280 nan 0.000 0.523 342 P HA 0.396 nan 4.420 nan 0.000 0.282 342 P C 0.167 177.349 177.300 -0.198 0.000 1.287 342 P CA 0.556 63.452 63.100 -0.341 0.000 0.792 342 P CB 1.742 33.225 31.700 -0.362 0.000 1.163 343 G N -1.078 107.651 108.800 -0.120 0.000 2.545 343 G HA2 -0.125 3.837 3.960 0.002 0.000 0.195 343 G HA3 -0.125 3.837 3.960 0.002 0.000 0.195 343 G C -0.023 174.865 174.900 -0.021 0.000 1.009 343 G CA -0.359 44.713 45.100 -0.048 0.000 0.703 343 G HN 0.617 nan 8.290 nan 0.000 0.479 344 N N 0.845 119.533 118.700 -0.020 0.000 2.336 344 N HA 0.463 5.205 4.740 0.002 0.000 0.290 344 N C -1.773 173.732 175.510 -0.008 0.000 1.058 344 N CA -0.545 52.505 53.050 -0.001 0.000 0.865 344 N CB 1.709 40.209 38.487 0.022 0.000 1.581 344 N HN 0.162 nan 8.380 nan 0.000 0.480 345 N N 0.561 119.265 118.700 0.008 0.000 2.272 345 N HA 0.375 5.116 4.740 0.002 0.000 0.305 345 N C -0.343 175.203 175.510 0.060 0.000 1.103 345 N CA -0.396 52.670 53.050 0.026 0.000 0.791 345 N CB 1.092 39.602 38.487 0.038 0.000 1.356 345 N HN 0.568 nan 8.380 nan 0.000 0.486 346 N N -0.294 118.462 118.700 0.093 0.000 2.754 346 N HA -0.230 4.512 4.740 0.002 0.000 0.248 346 N C -1.086 174.465 175.510 0.067 0.000 1.093 346 N CA 0.504 53.604 53.050 0.084 0.000 0.699 346 N CB -0.661 37.870 38.487 0.074 0.000 1.016 346 N HN 0.561 nan 8.380 nan 0.000 0.552 347 N N -1.073 117.670 118.700 0.072 0.000 3.227 347 N HA 0.785 5.526 4.740 0.002 0.000 0.241 347 N C -0.639 174.923 175.510 0.087 0.000 1.480 347 N CA 0.520 53.616 53.050 0.077 0.000 0.886 347 N CB 1.633 40.159 38.487 0.064 0.000 1.406 347 N HN 0.238 nan 8.380 nan 0.000 0.514 348 G N -0.857 108.001 108.800 0.096 0.000 2.327 348 G HA2 0.453 4.414 3.960 0.002 0.000 0.291 348 G HA3 0.453 4.414 3.960 0.002 0.000 0.291 348 G C -2.085 172.881 174.900 0.109 0.000 1.290 348 G CA 0.142 45.298 45.100 0.094 0.000 0.857 348 G HN 0.876 nan 8.290 nan 0.000 0.520 349 V N -0.198 119.760 119.914 0.073 0.000 3.048 349 V HA 0.715 4.836 4.120 0.002 0.000 0.303 349 V C -0.263 175.742 176.094 -0.149 0.000 1.214 349 V CA -0.843 61.489 62.300 0.053 0.000 0.984 349 V CB 1.903 33.822 31.823 0.160 0.000 1.054 349 V HN 1.061 nan 8.190 nan 0.000 0.430 350 K N 3.357 123.402 120.400 -0.592 0.000 2.451 350 K HA 0.560 4.882 4.320 0.002 0.000 0.280 350 K C 0.054 176.541 176.600 -0.188 0.000 1.020 350 K CA 0.925 56.888 56.287 -0.540 0.000 1.008 350 K CB 0.633 32.510 32.500 -1.038 0.000 0.917 350 K HN 1.016 nan 8.250 nan 0.000 0.478 351 G N 2.540 111.309 108.800 -0.052 0.000 2.870 351 G HA2 0.675 4.636 3.960 0.002 0.000 0.299 351 G HA3 0.675 4.636 3.960 0.002 0.000 0.299 351 G C -1.587 173.391 174.900 0.130 0.000 1.324 351 G CA -0.828 44.318 45.100 0.077 0.000 0.808 351 G HN 0.654 nan 8.290 nan 0.000 0.535 352 F N -1.048 118.857 119.950 -0.074 0.000 2.779 352 F HA 0.868 5.397 4.527 0.003 0.000 0.316 352 F C -0.473 175.269 175.800 -0.096 0.000 1.164 352 F CA -0.779 57.159 58.000 -0.103 0.000 0.924 352 F CB 1.591 40.505 39.000 -0.144 0.000 1.348 352 F HN 1.085 nan 8.300 nan 0.000 0.467 353 S N -0.321 115.247 115.700 -0.220 0.000 2.625 353 S HA 0.711 5.183 4.470 0.002 0.000 0.271 353 S C -2.326 172.219 174.600 -0.091 0.000 1.161 353 S CA -0.831 57.219 58.200 -0.249 0.000 0.820 353 S CB 1.646 64.771 63.200 -0.125 0.000 1.137 353 S HN 0.782 nan 8.310 nan 0.000 0.470 354 Y N 0.477 120.860 120.300 0.139 0.000 2.328 354 Y HA 0.582 5.133 4.550 0.002 0.000 0.333 354 Y C -0.610 175.396 175.900 0.176 0.000 0.958 354 Y CA -0.731 57.408 58.100 0.065 0.000 1.167 354 Y CB 1.645 40.111 38.460 0.009 0.000 1.151 354 Y HN 0.550 nan 8.280 nan 0.000 0.470 355 L N 4.240 125.684 121.223 0.367 0.000 2.301 355 L HA 0.411 4.753 4.340 0.002 0.000 0.278 355 L C -0.645 176.380 176.870 0.258 0.000 1.022 355 L CA -0.210 54.786 54.840 0.260 0.000 0.854 355 L CB 1.020 43.195 42.059 0.193 0.000 1.226 355 L HN 0.581 nan 8.230 nan 0.000 0.429 356 D N 2.689 123.211 120.400 0.205 0.000 3.060 356 D HA 0.396 5.037 4.640 0.002 0.000 0.326 356 D C 0.716 177.088 176.300 0.120 0.000 1.253 356 D CA 0.635 54.741 54.000 0.177 0.000 0.737 356 D CB 0.623 41.542 40.800 0.199 0.000 1.260 356 D HN 0.614 nan 8.370 nan 0.000 0.542 357 G N 0.100 108.955 108.800 0.092 0.000 2.591 357 G HA2 -0.378 3.584 3.960 0.002 0.000 0.298 357 G HA3 -0.378 3.584 3.960 0.002 0.000 0.298 357 G C 1.432 176.362 174.900 0.049 0.000 1.195 357 G CA 1.317 46.454 45.100 0.061 0.000 0.989 357 G HN 1.008 nan 8.290 nan 0.000 0.551 358 V N -1.301 118.637 119.914 0.040 0.000 2.626 358 V HA 0.063 4.185 4.120 0.002 0.000 0.252 358 V C 1.757 177.875 176.094 0.040 0.000 1.067 358 V CA 2.717 65.031 62.300 0.024 0.000 1.081 358 V CB -0.591 31.245 31.823 0.022 0.000 0.686 358 V HN 0.742 nan 8.190 nan 0.000 0.468 359 N N 1.134 119.888 118.700 0.090 0.000 2.652 359 N HA 0.079 4.820 4.740 0.002 0.000 0.259 359 N C -0.221 175.441 175.510 0.253 0.000 1.240 359 N CA 0.210 53.362 53.050 0.169 0.000 0.951 359 N CB -0.754 37.811 38.487 0.130 0.000 1.281 359 N HN 0.601 nan 8.380 nan 0.000 0.507 360 T N 0.424 115.068 114.554 0.150 0.000 2.767 360 T HA 0.337 4.689 4.350 0.002 0.000 0.284 360 T C -0.937 173.822 174.700 0.098 0.000 0.973 360 T CA -0.236 61.966 62.100 0.170 0.000 0.996 360 T CB 0.452 69.363 68.868 0.072 0.000 0.927 360 T HN 0.178 nan 8.240 nan 0.000 0.456 361 W N 3.281 124.674 121.300 0.154 0.000 2.739 361 W HA 0.629 5.291 4.660 0.003 0.000 0.331 361 W C -0.982 175.543 176.519 0.011 0.000 1.049 361 W CA -0.869 56.569 57.345 0.156 0.000 1.234 361 W CB 1.091 30.786 29.460 0.393 0.000 1.404 361 W HN 0.363 nan 8.180 nan 0.000 0.477 362 L N 3.193 124.455 121.223 0.066 0.000 2.317 362 L HA 0.858 5.200 4.340 0.002 0.000 0.281 362 L C 0.741 177.406 176.870 -0.342 0.000 1.024 362 L CA -1.003 53.723 54.840 -0.190 0.000 0.810 362 L CB 1.210 43.165 42.059 -0.172 0.000 1.240 362 L HN 0.556 nan 8.230 nan 0.000 0.427 363 G N 2.028 110.410 108.800 -0.697 0.000 2.389 363 G HA2 0.790 4.751 3.960 0.002 0.000 0.317 363 G HA3 0.790 4.751 3.960 0.002 0.000 0.317 363 G C -0.815 173.727 174.900 -0.598 0.000 1.137 363 G CA -0.518 44.178 45.100 -0.675 0.000 0.870 363 G HN 0.777 nan 8.290 nan 0.000 0.496 364 R N -0.757 119.230 120.500 -0.854 0.000 2.692 364 R HA 0.606 4.948 4.340 0.002 0.000 0.269 364 R C -0.248 175.539 176.300 -0.855 0.000 1.030 364 R CA -0.900 54.825 56.100 -0.626 0.000 0.882 364 R CB 0.460 30.556 30.300 -0.340 0.000 1.250 364 R HN 0.619 nan 8.270 nan 0.000 0.465 365 T N -0.726 113.613 114.554 -0.358 0.000 2.932 365 T HA 0.180 4.532 4.350 0.002 0.000 0.312 365 T C 1.386 176.003 174.700 -0.140 0.000 1.071 365 T CA -0.472 61.550 62.100 -0.131 0.000 1.128 365 T CB 0.414 69.313 68.868 0.052 0.000 0.984 365 T HN 0.567 nan 8.240 nan 0.000 0.549 366 I N 1.225 121.753 120.570 -0.070 0.000 2.233 366 I HA -0.063 4.109 4.170 0.002 0.000 0.243 366 I C 2.043 178.144 176.117 -0.028 0.000 1.093 366 I CA 0.724 61.992 61.300 -0.052 0.000 1.380 366 I CB -0.421 37.566 38.000 -0.021 0.000 1.067 366 I HN 0.727 nan 8.210 nan 0.000 0.413 367 S N 1.462 117.164 115.700 0.003 0.000 2.549 367 S HA 0.068 4.539 4.470 0.002 0.000 0.286 367 S C 1.136 175.746 174.600 0.017 0.000 1.314 367 S CA -0.444 57.766 58.200 0.018 0.000 1.062 367 S CB 0.582 63.811 63.200 0.049 0.000 0.865 367 S HN 0.342 nan 8.310 nan 0.000 0.498 368 I N 2.335 122.912 120.570 0.012 0.000 3.251 368 I HA 0.284 4.455 4.170 0.002 0.000 0.277 368 I C 1.493 177.629 176.117 0.032 0.000 1.268 368 I CA 0.793 62.100 61.300 0.013 0.000 1.449 368 I CB -0.267 37.734 38.000 0.003 0.000 1.083 368 I HN 0.566 nan 8.210 nan 0.000 0.464 369 A N 0.884 123.731 122.820 0.045 0.000 2.013 369 A HA 0.361 4.682 4.320 0.002 0.000 0.204 369 A C 1.241 178.874 177.584 0.081 0.000 1.262 369 A CA 0.732 52.802 52.037 0.055 0.000 0.800 369 A CB -0.142 18.888 19.000 0.050 0.000 0.909 369 A HN 0.567 nan 8.150 nan 0.000 0.472 370 S N -1.387 114.380 115.700 0.111 0.000 2.685 370 S HA 0.578 5.050 4.470 0.002 0.000 0.282 370 S C -0.703 174.014 174.600 0.196 0.000 1.159 370 S CA -0.832 57.463 58.200 0.159 0.000 0.833 370 S CB 0.855 64.190 63.200 0.224 0.000 1.151 370 S HN 0.227 nan 8.310 nan 0.000 0.485 371 R N 1.309 121.950 120.500 0.235 0.000 3.688 371 R HA 0.411 4.753 4.340 0.002 0.000 0.194 371 R C -0.263 176.272 176.300 0.391 0.000 1.677 371 R CA -0.018 56.245 56.100 0.272 0.000 1.351 371 R CB -0.116 30.324 30.300 0.234 0.000 1.338 371 R HN 0.551 nan 8.270 nan 0.000 0.731 372 S N 0.829 116.704 115.700 0.292 0.000 2.571 372 S HA 0.650 5.122 4.470 0.002 0.000 0.284 372 S C 0.010 174.686 174.600 0.127 0.000 1.128 372 S CA 0.123 58.452 58.200 0.215 0.000 0.970 372 S CB 1.428 64.704 63.200 0.126 0.000 1.039 372 S HN 0.799 nan 8.310 nan 0.000 0.485 373 G N 2.574 111.437 108.800 0.106 0.000 2.916 373 G HA2 -0.112 3.850 3.960 0.002 0.000 0.533 373 G HA3 -0.112 3.850 3.960 0.002 0.000 0.533 373 G C -1.209 173.826 174.900 0.225 0.000 1.516 373 G CA 0.090 45.262 45.100 0.119 0.000 0.944 373 G HN 1.460 nan 8.290 nan 0.000 0.555 374 Y N 0.443 120.791 120.300 0.080 0.000 2.424 374 Y HA 0.519 5.071 4.550 0.002 0.000 0.323 374 Y C -0.292 175.653 175.900 0.075 0.000 1.174 374 Y CA -0.148 58.001 58.100 0.081 0.000 1.060 374 Y CB 1.504 40.040 38.460 0.127 0.000 1.314 374 Y HN 1.041 nan 8.280 nan 0.000 0.439 375 E N 5.038 125.085 120.200 -0.254 0.000 2.367 375 E HA 0.598 4.949 4.350 0.002 0.000 0.273 375 E C -1.598 174.910 176.600 -0.154 0.000 0.903 375 E CA -1.296 55.067 56.400 -0.062 0.000 0.764 375 E CB 2.348 32.022 29.700 -0.043 0.000 1.252 375 E HN 0.346 nan 8.360 nan 0.000 0.446 376 M N 2.363 121.982 119.600 0.032 0.000 2.300 376 M HA 0.454 4.936 4.480 0.002 0.000 0.348 376 M C -0.846 175.629 176.300 0.292 0.000 1.151 376 M CA -0.705 54.649 55.300 0.090 0.000 1.046 376 M CB 0.812 33.445 32.600 0.055 0.000 1.647 376 M HN 0.595 nan 8.290 nan 0.000 0.451 377 L N 2.351 123.686 121.223 0.188 0.000 2.381 377 L HA 0.488 4.829 4.340 0.002 0.000 0.274 377 L C 0.079 176.770 176.870 -0.298 0.000 0.988 377 L CA -0.672 54.156 54.840 -0.019 0.000 0.824 377 L CB 2.254 44.258 42.059 -0.093 0.000 1.263 377 L HN 0.628 nan 8.230 nan 0.000 0.410 378 K N 2.887 122.768 120.400 -0.866 0.000 2.310 378 K HA 0.411 4.732 4.320 0.002 0.000 0.290 378 K C -1.111 175.169 176.600 -0.534 0.000 1.077 378 K CA -0.248 55.297 56.287 -1.238 0.000 0.922 378 K CB 0.705 32.265 32.500 -1.566 0.000 1.057 378 K HN 0.388 nan 8.250 nan 0.000 0.479 379 V N 7.720 127.415 119.914 -0.365 0.000 2.380 379 V HA 0.213 4.335 4.120 0.002 0.000 0.268 379 V C -2.346 173.664 176.094 -0.141 0.000 1.008 379 V CA -2.011 60.168 62.300 -0.201 0.000 0.823 379 V CB 0.994 32.731 31.823 -0.144 0.000 1.053 379 V HN 0.801 nan 8.190 nan 0.000 0.446 380 P HA 0.082 nan 4.420 nan 0.000 0.262 380 P C 0.562 177.839 177.300 -0.039 0.000 1.182 380 P CA 0.665 63.722 63.100 -0.071 0.000 0.761 380 P CB 0.160 31.824 31.700 -0.060 0.000 0.795 381 N N 1.292 119.986 118.700 -0.011 0.000 2.714 381 N HA -0.260 4.481 4.740 0.002 0.000 0.250 381 N C 1.100 176.608 175.510 -0.002 0.000 1.117 381 N CA 1.030 54.082 53.050 0.003 0.000 0.719 381 N CB -1.506 36.981 38.487 0.001 0.000 1.081 381 N HN 0.516 nan 8.380 nan 0.000 0.557 382 A N 0.500 123.314 122.820 -0.010 0.000 1.927 382 A HA -0.209 4.113 4.320 0.002 0.000 0.220 382 A C 2.280 179.867 177.584 0.004 0.000 1.185 382 A CA 1.907 53.934 52.037 -0.017 0.000 0.639 382 A CB -0.382 18.603 19.000 -0.025 0.000 0.820 382 A HN 0.327 nan 8.150 nan 0.000 0.451 383 L N 0.151 121.389 121.223 0.024 0.000 2.042 383 L HA -0.135 4.206 4.340 0.002 0.000 0.210 383 L C 2.432 179.321 176.870 0.032 0.000 1.076 383 L CA 3.041 57.902 54.840 0.035 0.000 0.749 383 L CB -0.654 41.434 42.059 0.047 0.000 0.893 383 L HN 0.594 nan 8.230 nan 0.000 0.432 384 T N -5.015 109.553 114.554 0.024 0.000 3.010 384 T HA 0.148 4.499 4.350 0.002 0.000 0.257 384 T C 0.371 175.079 174.700 0.013 0.000 1.020 384 T CA -0.035 62.079 62.100 0.022 0.000 0.938 384 T CB -0.129 68.752 68.868 0.021 0.000 1.049 384 T HN 0.252 nan 8.240 nan 0.000 0.522 385 D N 2.698 123.101 120.400 0.004 0.000 2.453 385 D HA 0.204 4.846 4.640 0.002 0.000 0.238 385 D C 0.197 176.490 176.300 -0.012 0.000 1.088 385 D CA -0.609 53.388 54.000 -0.005 0.000 0.854 385 D CB 1.265 42.058 40.800 -0.011 0.000 1.076 385 D HN 0.198 nan 8.370 nan 0.000 0.533 386 D N 2.601 122.995 120.400 -0.009 0.000 2.352 386 D HA -0.071 4.571 4.640 0.002 0.000 0.232 386 D C 0.503 176.786 176.300 -0.029 0.000 1.055 386 D CA 0.469 54.461 54.000 -0.014 0.000 0.891 386 D CB 0.162 40.961 40.800 -0.001 0.000 0.897 386 D HN 0.341 nan 8.370 nan 0.000 0.529 387 K N -0.176 120.206 120.400 -0.030 0.000 2.477 387 K HA 0.098 4.420 4.320 0.002 0.000 0.208 387 K C -0.023 176.549 176.600 -0.046 0.000 1.117 387 K CA -0.165 56.099 56.287 -0.038 0.000 1.039 387 K CB 1.000 33.483 32.500 -0.027 0.000 0.937 387 K HN 0.094 nan 8.250 nan 0.000 0.570 388 S N 1.653 117.325 115.700 -0.047 0.000 2.537 388 S HA 0.161 4.632 4.470 0.002 0.000 0.286 388 S C -0.017 174.541 174.600 -0.070 0.000 1.299 388 S CA -0.206 57.962 58.200 -0.054 0.000 1.067 388 S CB 0.914 64.084 63.200 -0.051 0.000 0.864 388 S HN -0.020 nan 8.310 nan 0.000 0.494 389 K N 1.975 122.332 120.400 -0.073 0.000 2.400 389 K HA 0.562 4.883 4.320 0.002 0.000 0.246 389 K C -3.025 173.518 176.600 -0.095 0.000 0.995 389 K CA -2.380 53.859 56.287 -0.080 0.000 0.840 389 K CB 1.334 33.795 32.500 -0.066 0.000 1.293 389 K HN 0.316 nan 8.250 nan 0.000 0.445 390 P HA 0.077 nan 4.420 nan 0.000 0.271 390 P C 0.353 177.585 177.300 -0.113 0.000 1.216 390 P CA 0.111 63.134 63.100 -0.128 0.000 0.776 390 P CB 0.516 32.151 31.700 -0.109 0.000 0.881 391 T N -1.747 112.718 114.554 -0.148 0.000 3.003 391 T HA 0.228 4.580 4.350 0.002 0.000 0.261 391 T C 0.355 175.006 174.700 -0.082 0.000 1.003 391 T CA 0.048 62.087 62.100 -0.102 0.000 0.917 391 T CB 0.256 69.067 68.868 -0.096 0.000 1.084 391 T HN 0.454 nan 8.240 nan 0.000 0.522 395 Q N -0.406 119.661 119.800 0.446 0.000 2.281 395 Q HA 0.542 4.884 4.340 0.002 0.000 0.263 395 Q C -1.054 175.127 176.000 0.301 0.000 0.989 395 Q CA -0.525 55.515 55.803 0.395 0.000 0.852 395 Q CB 1.955 31.000 28.738 0.510 0.000 1.337 395 Q HN 0.581 nan 8.270 nan 0.000 0.418 396 T N 4.787 119.495 114.554 0.256 0.000 2.884 396 T HA 0.244 4.595 4.350 0.002 0.000 0.298 396 T C 0.878 175.760 174.700 0.305 0.000 0.998 396 T CA -0.229 62.007 62.100 0.226 0.000 1.124 396 T CB 0.453 69.425 68.868 0.172 0.000 0.931 396 T HN 0.479 nan 8.240 nan 0.000 0.531 397 I N 2.082 122.853 120.570 0.336 0.000 3.194 397 I HA 0.202 4.373 4.170 0.002 0.000 0.271 397 I C 0.424 176.770 176.117 0.382 0.000 1.150 397 I CA 0.622 62.185 61.300 0.438 0.000 1.440 397 I CB -0.090 38.215 38.000 0.507 0.000 1.276 397 I HN 0.287 nan 8.210 nan 0.000 0.457 398 V N 3.151 123.250 119.914 0.308 0.000 2.638 398 V HA 0.391 4.512 4.120 0.002 0.000 0.306 398 V C 0.093 176.269 176.094 0.136 0.000 1.052 398 V CA -0.750 61.679 62.300 0.216 0.000 0.885 398 V CB 2.635 34.604 31.823 0.243 0.000 0.999 398 V HN 0.053 nan 8.190 nan 0.000 0.424 399 L N 2.818 124.077 121.223 0.060 0.000 2.483 399 L HA 0.173 4.515 4.340 0.002 0.000 0.275 399 L C 1.771 178.634 176.870 -0.013 0.000 1.220 399 L CA 0.287 55.136 54.840 0.015 0.000 0.833 399 L CB 0.142 42.187 42.059 -0.024 0.000 1.102 399 L HN 0.785 nan 8.230 nan 0.000 0.490 400 N N 0.117 118.801 118.700 -0.027 0.000 2.573 400 N HA -0.124 4.618 4.740 0.002 0.000 0.187 400 N C 0.970 176.393 175.510 -0.145 0.000 1.107 400 N CA 1.074 54.089 53.050 -0.059 0.000 0.918 400 N CB 0.273 38.735 38.487 -0.042 0.000 0.966 400 N HN 0.811 nan 8.380 nan 0.000 0.448 401 T N -3.179 111.280 114.554 -0.158 0.000 3.188 401 T HA 0.196 4.547 4.350 0.002 0.000 0.250 401 T C -0.232 174.260 174.700 -0.347 0.000 1.077 401 T CA -0.254 61.702 62.100 -0.241 0.000 0.967 401 T CB 0.299 69.071 68.868 -0.160 0.000 1.006 401 T HN -0.052 nan 8.240 nan 0.000 0.552 402 D N 0.346 120.562 120.400 -0.306 0.000 2.575 402 D HA 0.293 4.935 4.640 0.002 0.000 0.236 402 D C -0.907 175.250 176.300 -0.237 0.000 1.075 402 D CA -0.670 53.149 54.000 -0.302 0.000 0.860 402 D CB 1.425 42.171 40.800 -0.090 0.000 1.475 402 D HN 0.361 nan 8.370 nan 0.000 0.474 403 W N 1.488 122.822 121.300 0.057 0.000 2.216 403 W HA 0.204 4.866 4.660 0.002 0.000 0.326 403 W C 1.378 177.956 176.519 0.099 0.000 1.319 403 W CA -0.336 57.049 57.345 0.067 0.000 1.213 403 W CB 0.705 30.192 29.460 0.045 0.000 1.171 403 W HN 0.280 nan 8.180 nan 0.000 0.557 404 S N 2.094 118.035 115.700 0.402 0.000 3.617 404 S HA 0.977 5.448 4.470 0.002 0.000 0.220 404 S C 0.318 175.087 174.600 0.280 0.000 1.040 404 S CA -0.116 58.270 58.200 0.311 0.000 1.454 404 S CB 1.171 64.583 63.200 0.353 0.000 1.045 404 S HN 0.866 nan 8.310 nan 0.000 0.658 405 G N -0.739 108.232 108.800 0.286 0.000 2.455 405 G HA2 0.306 4.267 3.960 0.002 0.000 0.223 405 G HA3 0.306 4.267 3.960 0.002 0.000 0.223 405 G C -1.729 173.414 174.900 0.404 0.000 1.226 405 G CA -0.814 44.459 45.100 0.289 0.000 0.948 405 G HN 0.514 nan 8.290 nan 0.000 0.478 406 Y N 1.635 122.034 120.300 0.166 0.000 2.550 406 Y HA 0.495 5.047 4.550 0.002 0.000 0.343 406 Y C 1.280 177.251 175.900 0.118 0.000 1.245 406 Y CA -0.172 58.037 58.100 0.180 0.000 1.462 406 Y CB 1.023 39.621 38.460 0.231 0.000 1.340 406 Y HN 0.817 nan 8.280 nan 0.000 0.604 407 S N 0.234 116.006 115.700 0.119 0.000 2.564 407 S HA 0.955 5.427 4.470 0.002 0.000 0.274 407 S C -0.485 173.921 174.600 -0.324 0.000 1.124 407 S CA -0.359 57.693 58.200 -0.248 0.000 0.869 407 S CB 2.244 65.386 63.200 -0.097 0.000 1.105 407 S HN 1.039 nan 8.310 nan 0.000 0.472 408 G N 0.455 108.671 108.800 -0.972 0.000 2.623 408 G HA2 0.630 4.592 3.960 0.002 0.000 0.290 408 G HA3 0.630 4.592 3.960 0.002 0.000 0.290 408 G C -1.099 173.489 174.900 -0.520 0.000 1.437 408 G CA -0.405 44.423 45.100 -0.453 0.000 0.798 408 G HN 1.378 nan 8.290 nan 0.000 0.488 409 S N -0.861 114.754 115.700 -0.141 0.000 2.565 409 S HA 0.897 5.369 4.470 0.002 0.000 0.290 409 S C -0.647 174.117 174.600 0.274 0.000 1.150 409 S CA -0.654 57.506 58.200 -0.067 0.000 1.058 409 S CB 1.364 64.505 63.200 -0.099 0.000 1.032 409 S HN 1.706 nan 8.310 nan 0.000 0.510 410 F N -0.860 119.156 119.950 0.110 0.000 2.686 410 F HA 0.797 5.326 4.527 0.002 0.000 0.311 410 F C -0.763 175.093 175.800 0.093 0.000 1.128 410 F CA -1.255 56.812 58.000 0.112 0.000 0.946 410 F CB 0.943 40.011 39.000 0.113 0.000 1.336 410 F HN 0.593 nan 8.300 nan 0.000 0.457 411 M N -0.899 118.722 119.600 0.036 0.000 2.351 411 M HA 0.216 4.697 4.480 0.002 0.000 0.428 411 M C -0.565 175.778 176.300 0.072 0.000 2.017 411 M CA -0.312 54.913 55.300 -0.125 0.000 1.199 411 M CB 0.589 33.103 32.600 -0.143 0.000 3.126 411 M HN 0.786 nan 8.290 nan 0.000 0.810 412 W N 0.793 122.153 121.300 0.100 0.000 4.010 412 W HA -0.218 4.444 4.660 0.002 0.000 0.299 412 W C 0.302 176.878 176.519 0.096 0.000 1.087 412 W CA 0.645 58.048 57.345 0.097 0.000 0.709 412 W CB -2.243 27.245 29.460 0.046 0.000 2.117 412 W HN 0.674 nan 8.180 nan 0.000 1.569 413 A N 0.992 123.952 122.820 0.233 0.000 2.406 413 A HA 0.318 4.640 4.320 0.002 0.000 0.243 413 A C 0.912 178.573 177.584 0.129 0.000 1.082 413 A CA 0.130 52.270 52.037 0.172 0.000 0.786 413 A CB 0.400 19.487 19.000 0.145 0.000 1.029 413 A HN 0.088 nan 8.150 nan 0.000 0.495 414 E N -0.260 119.997 120.200 0.096 0.000 2.392 414 E HA 0.490 4.842 4.350 0.002 0.000 0.256 414 E C 0.715 177.338 176.600 0.037 0.000 1.145 414 E CA 1.058 57.496 56.400 0.063 0.000 0.929 414 E CB 0.557 30.287 29.700 0.050 0.000 0.998 414 E HN 1.538 nan 8.360 nan 0.000 0.442 415 G N 1.105 109.913 108.800 0.015 0.000 2.483 415 G HA2 -0.167 3.795 3.960 0.002 0.000 0.521 415 G HA3 -0.167 3.795 3.960 0.002 0.000 0.521 415 G C -0.173 174.702 174.900 -0.041 0.000 1.278 415 G CA -0.243 44.851 45.100 -0.010 0.000 0.965 415 G HN 0.408 nan 8.290 nan 0.000 0.504 416 E N -0.924 119.238 120.200 -0.062 0.000 2.498 416 E HA 0.381 4.732 4.350 0.002 0.000 0.203 416 E C 0.810 177.317 176.600 -0.156 0.000 1.013 416 E CA 0.788 57.133 56.400 -0.093 0.000 0.927 416 E CB 0.316 29.977 29.700 -0.065 0.000 1.012 416 E HN 1.111 nan 8.360 nan 0.000 0.482 417 c N -1.502 117.002 118.600 -0.159 0.000 3.173 417 c HA 0.605 5.176 4.570 0.002 0.000 0.310 417 c C -0.949 173.053 174.090 -0.146 0.000 1.306 417 c CA -1.466 54.740 56.329 -0.204 0.000 1.426 417 c CB 0.147 42.586 42.510 -0.118 0.000 1.800 417 c HN 0.004 nan 8.230 nan 0.000 0.470 418 Y N 0.872 121.141 120.300 -0.050 0.000 2.336 418 Y HA 0.533 5.084 4.550 0.002 0.000 0.335 418 Y C 1.005 176.830 175.900 -0.125 0.000 1.046 418 Y CA -0.263 57.796 58.100 -0.068 0.000 1.198 418 Y CB 0.520 38.962 38.460 -0.031 0.000 1.182 418 Y HN 0.727 nan 8.280 nan 0.000 0.502 419 R N 2.821 123.332 120.500 0.017 0.000 2.210 419 R HA 0.587 4.928 4.340 0.002 0.000 0.338 419 R C -0.314 175.828 176.300 -0.264 0.000 1.062 419 R CA -0.538 55.477 56.100 -0.143 0.000 0.902 419 R CB 0.236 30.471 30.300 -0.109 0.000 1.050 419 R HN 0.855 nan 8.270 nan 0.000 0.461 420 A N 4.206 126.771 122.820 -0.426 0.000 2.546 420 A HA 0.200 4.521 4.320 0.002 0.000 0.243 420 A C -0.323 177.002 177.584 -0.431 0.000 1.063 420 A CA -0.149 51.477 52.037 -0.684 0.000 0.757 420 A CB 0.030 18.238 19.000 -1.320 0.000 0.991 420 A HN 0.870 nan 8.150 nan 0.000 0.503 421 c N 1.075 119.390 118.600 -0.476 0.000 2.971 421 c HA 0.935 5.507 4.570 0.002 0.000 0.310 421 c C -0.512 173.299 174.090 -0.465 0.000 1.285 421 c CA -0.541 55.381 56.329 -0.679 0.000 1.593 421 c CB 1.068 42.577 42.510 -1.668 0.000 2.076 421 c HN 0.983 nan 8.230 nan 0.000 0.472 422 F N -0.270 119.369 119.950 -0.519 0.000 2.686 422 F HA 0.792 5.321 4.527 0.002 0.000 0.311 422 F C -1.196 174.556 175.800 -0.080 0.000 1.128 422 F CA -1.230 56.461 58.000 -0.515 0.000 0.946 422 F CB 0.829 39.084 39.000 -1.241 0.000 1.336 422 F HN 0.718 nan 8.300 nan 0.000 0.457 423 Y N -0.121 120.197 120.300 0.030 0.000 2.562 423 Y HA 0.893 5.444 4.550 0.002 0.000 0.343 423 Y C -1.783 174.118 175.900 0.002 0.000 1.025 423 Y CA -1.948 56.110 58.100 -0.071 0.000 1.082 423 Y CB 1.549 39.937 38.460 -0.119 0.000 1.264 423 Y HN 0.574 nan 8.280 nan 0.000 0.478 424 V N 1.891 121.810 119.914 0.009 0.000 2.540 424 V HA 0.277 4.399 4.120 0.002 0.000 0.302 424 V C -0.484 175.707 176.094 0.163 0.000 1.035 424 V CA -1.058 61.207 62.300 -0.058 0.000 0.873 424 V CB 1.492 33.172 31.823 -0.238 0.000 0.992 424 V HN 0.896 nan 8.190 nan 0.000 0.428 425 E N 4.606 124.954 120.200 0.246 0.000 2.259 425 E HA 0.358 4.710 4.350 0.002 0.000 0.281 425 E C -1.190 175.507 176.600 0.160 0.000 1.037 425 E CA -0.467 56.057 56.400 0.207 0.000 0.854 425 E CB 0.791 30.640 29.700 0.248 0.000 1.051 425 E HN 0.634 nan 8.360 nan 0.000 0.409 426 L N 7.039 128.345 121.223 0.139 0.000 2.321 426 L HA 0.389 4.730 4.340 0.002 0.000 0.272 426 L C -0.057 176.903 176.870 0.150 0.000 1.050 426 L CA -0.556 54.384 54.840 0.167 0.000 0.893 426 L CB 0.394 42.554 42.059 0.168 0.000 1.272 426 L HN 0.512 nan 8.230 nan 0.000 0.435 427 I N 3.765 124.415 120.570 0.135 0.000 2.496 427 I HA 0.236 4.408 4.170 0.002 0.000 0.285 427 I C 0.261 176.400 176.117 0.035 0.000 1.080 427 I CA -0.112 61.220 61.300 0.054 0.000 1.404 427 I CB 0.388 38.375 38.000 -0.021 0.000 1.403 427 I HN 0.516 nan 8.210 nan 0.000 0.539 428 R N 4.103 124.634 120.500 0.052 0.000 2.807 428 R HA 0.769 5.111 4.340 0.002 0.000 0.276 428 R C 0.183 176.438 176.300 -0.076 0.000 0.979 428 R CA -0.412 55.706 56.100 0.030 0.000 0.928 428 R CB 1.477 31.914 30.300 0.228 0.000 1.191 428 R HN 0.900 nan 8.270 nan 0.000 0.471 429 G N 1.664 110.220 108.800 -0.406 0.000 2.481 429 G HA2 -0.247 3.715 3.960 0.002 0.000 0.230 429 G HA3 -0.247 3.715 3.960 0.002 0.000 0.230 429 G C -0.791 173.807 174.900 -0.503 0.000 1.210 429 G CA -0.629 44.050 45.100 -0.703 0.000 0.936 429 G HN 0.504 nan 8.290 nan 0.000 0.583 430 R N 1.650 121.896 120.500 -0.424 0.000 2.641 430 R HA 0.360 4.701 4.340 0.002 0.000 0.269 430 R C -1.196 174.927 176.300 -0.295 0.000 1.074 430 R CA -0.722 55.168 56.100 -0.350 0.000 1.133 430 R CB 0.873 30.995 30.300 -0.296 0.000 1.029 430 R HN 0.434 nan 8.270 nan 0.000 0.488 431 P HA -0.010 nan 4.420 nan 0.000 0.240 431 P C 0.157 177.258 177.300 -0.331 0.000 1.190 431 P CA 0.713 63.646 63.100 -0.278 0.000 0.781 431 P CB 0.449 32.026 31.700 -0.204 0.000 0.931 432 K N 0.669 120.791 120.400 -0.464 0.000 2.155 432 K HA 0.016 4.337 4.320 0.002 0.000 0.203 432 K C 0.630 176.984 176.600 -0.410 0.000 1.052 432 K CA 0.849 56.805 56.287 -0.550 0.000 0.948 432 K CB 0.049 31.813 32.500 -1.226 0.000 0.728 432 K HN 0.399 nan 8.250 nan 0.000 0.448 433 E N 1.938 121.871 120.200 -0.445 0.000 2.376 433 E HA 0.021 4.372 4.350 0.002 0.000 0.236 433 E C -0.621 175.732 176.600 -0.411 0.000 0.962 433 E CA -0.217 55.979 56.400 -0.339 0.000 0.768 433 E CB 0.712 30.222 29.700 -0.316 0.000 1.236 433 E HN 0.131 nan 8.360 nan 0.000 0.431 434 D N 1.537 121.721 120.400 -0.360 0.000 2.325 434 D HA -0.033 4.608 4.640 0.002 0.000 0.225 434 D C 0.793 176.787 176.300 -0.511 0.000 1.096 434 D CA -0.033 53.698 54.000 -0.449 0.000 0.844 434 D CB 0.244 40.810 40.800 -0.390 0.000 0.925 434 D HN 0.120 nan 8.370 nan 0.000 0.513 435 K N 0.033 120.191 120.400 -0.404 0.000 2.366 435 K HA 0.054 4.375 4.320 0.002 0.000 0.198 435 K C 0.872 177.224 176.600 -0.413 0.000 1.044 435 K CA 0.453 56.533 56.287 -0.345 0.000 0.973 435 K CB 0.458 32.844 32.500 -0.189 0.000 0.767 435 K HN 0.238 nan 8.250 nan 0.000 0.475 436 V N -2.831 116.751 119.914 -0.553 0.000 2.834 436 V HA 0.247 4.368 4.120 0.002 0.000 0.313 436 V C -0.013 175.659 176.094 -0.703 0.000 1.060 436 V CA -0.919 60.996 62.300 -0.641 0.000 0.989 436 V CB 1.051 32.171 31.823 -1.171 0.000 1.041 436 V HN 0.199 nan 8.190 nan 0.000 0.459 437 W N 1.237 122.348 121.300 -0.314 0.000 3.278 437 W HA 0.346 5.008 4.660 0.002 0.000 0.308 437 W C 0.796 177.270 176.519 -0.074 0.000 1.253 437 W CA -0.553 56.703 57.345 -0.148 0.000 1.759 437 W CB 0.236 29.679 29.460 -0.028 0.000 1.093 437 W HN 0.793 nan 8.180 nan 0.000 0.648 438 W N -0.063 121.266 121.300 0.049 0.000 2.485 438 W HA 0.757 5.419 4.660 0.003 0.000 0.364 438 W C -0.729 175.727 176.519 -0.107 0.000 1.171 438 W CA -0.915 56.418 57.345 -0.021 0.000 1.304 438 W CB 0.139 29.574 29.460 -0.042 0.000 1.335 438 W HN -0.503 nan 8.180 nan 0.000 0.643 439 T N 1.507 116.258 114.554 0.328 0.000 2.879 439 T HA 0.403 4.754 4.350 0.002 0.000 0.290 439 T C -0.786 174.073 174.700 0.264 0.000 0.993 439 T CA -0.236 61.995 62.100 0.219 0.000 0.975 439 T CB 2.041 70.917 68.868 0.013 0.000 0.981 439 T HN 0.521 nan 8.240 nan 0.000 0.439 440 S N 2.105 117.977 115.700 0.287 0.000 2.973 440 S HA 0.797 5.268 4.470 0.002 0.000 0.317 440 S C -1.768 172.869 174.600 0.062 0.000 1.196 440 S CA -0.738 57.503 58.200 0.068 0.000 0.894 440 S CB 1.217 64.329 63.200 -0.146 0.000 1.292 440 S HN 0.934 nan 8.310 nan 0.000 0.614 441 N N -0.287 118.421 118.700 0.014 0.000 3.046 441 N HA 0.397 5.139 4.740 0.002 0.000 0.243 441 N C -1.344 174.191 175.510 0.041 0.000 1.452 441 N CA -0.357 52.720 53.050 0.045 0.000 0.882 441 N CB 1.234 39.745 38.487 0.040 0.000 1.425 441 N HN 0.695 nan 8.380 nan 0.000 0.517 442 S N -0.308 115.438 115.700 0.077 0.000 2.806 442 S HA 0.804 5.276 4.470 0.002 0.000 0.315 442 S C -0.446 174.197 174.600 0.070 0.000 1.127 442 S CA -0.751 57.501 58.200 0.087 0.000 0.918 442 S CB 1.168 64.435 63.200 0.111 0.000 1.240 442 S HN 0.549 nan 8.310 nan 0.000 0.552 443 I N 0.603 121.201 120.570 0.046 0.000 2.608 443 I HA 0.662 4.833 4.170 0.002 0.000 0.295 443 I C -1.137 174.966 176.117 -0.023 0.000 1.049 443 I CA -1.066 60.185 61.300 -0.081 0.000 1.063 443 I CB 2.103 39.804 38.000 -0.499 0.000 1.248 443 I HN 0.518 nan 8.210 nan 0.000 0.424 444 V N 5.041 124.939 119.914 -0.027 0.000 2.735 444 V HA 0.789 4.910 4.120 0.002 0.000 0.310 444 V C -0.685 175.346 176.094 -0.105 0.000 1.061 444 V CA -0.045 62.225 62.300 -0.050 0.000 0.913 444 V CB 2.288 34.101 31.823 -0.018 0.000 1.005 444 V HN 0.893 nan 8.190 nan 0.000 0.428 445 S N 7.261 122.889 115.700 -0.120 0.000 2.569 445 S HA 0.855 5.327 4.470 0.002 0.000 0.280 445 S C -1.050 173.385 174.600 -0.276 0.000 1.111 445 S CA -0.987 57.114 58.200 -0.164 0.000 0.887 445 S CB 2.100 65.430 63.200 0.218 0.000 1.095 445 S HN 0.690 nan 8.310 nan 0.000 0.476 446 M N 0.982 120.203 119.600 -0.631 0.000 2.619 446 M HA 0.589 5.070 4.480 0.002 0.000 0.297 446 M C -1.130 174.853 176.300 -0.528 0.000 1.229 446 M CA -0.381 54.582 55.300 -0.561 0.000 0.860 446 M CB 1.550 33.771 32.600 -0.631 0.000 1.741 446 M HN 0.815 nan 8.290 nan 0.000 0.462 447 c N 0.357 118.632 118.600 -0.542 0.000 2.848 447 c HA 0.747 5.319 4.570 0.002 0.000 0.317 447 c C 0.607 174.456 174.090 -0.402 0.000 1.260 447 c CA -0.700 55.353 56.329 -0.460 0.000 1.656 447 c CB 2.102 44.296 42.510 -0.527 0.000 2.174 447 c HN 0.987 nan 8.230 nan 0.000 0.479 448 S N 0.880 116.295 115.700 -0.475 0.000 2.580 448 S HA 0.538 5.010 4.470 0.002 0.000 0.274 448 S C -0.355 174.005 174.600 -0.401 0.000 1.329 448 S CA -0.223 57.457 58.200 -0.866 0.000 1.036 448 S CB 1.158 63.642 63.200 -1.194 0.000 0.919 448 S HN 0.885 nan 8.310 nan 0.000 0.515 449 S N 0.393 115.846 115.700 -0.412 0.000 2.532 449 S HA 0.499 4.971 4.470 0.002 0.000 0.301 449 S C 1.061 175.457 174.600 -0.341 0.000 1.083 449 S CA -0.169 57.905 58.200 -0.211 0.000 1.025 449 S CB 1.244 64.392 63.200 -0.087 0.000 1.056 449 S HN 0.997 nan 8.310 nan 0.000 0.494 450 T N 0.492 114.900 114.554 -0.244 0.000 3.113 450 T HA 0.177 4.528 4.350 0.002 0.000 0.256 450 T C 0.361 174.909 174.700 -0.252 0.000 1.131 450 T CA 0.181 62.130 62.100 -0.252 0.000 1.074 450 T CB -0.192 68.586 68.868 -0.151 0.000 0.944 450 T HN 0.538 nan 8.240 nan 0.000 0.516 451 E N 1.040 121.126 120.200 -0.190 0.000 2.342 451 E HA 0.307 4.659 4.350 0.002 0.000 0.257 451 E C -0.915 175.549 176.600 -0.227 0.000 1.150 451 E CA -0.743 55.599 56.400 -0.097 0.000 0.926 451 E CB 0.411 30.110 29.700 -0.003 0.000 1.074 451 E HN 0.382 nan 8.360 nan 0.000 0.449 452 F N 1.192 121.154 119.950 0.020 0.000 2.359 452 F HA 0.239 4.768 4.527 0.003 0.000 0.355 452 F C 0.319 176.156 175.800 0.062 0.000 1.132 452 F CA -0.325 57.704 58.000 0.048 0.000 1.246 452 F CB -0.086 38.950 39.000 0.061 0.000 1.569 452 F HN -0.013 nan 8.300 nan 0.000 0.561 453 L N 1.710 123.023 121.223 0.150 0.000 2.397 453 L HA 0.400 4.741 4.340 0.002 0.000 0.271 453 L C 1.251 178.230 176.870 0.182 0.000 1.148 453 L CA -0.624 54.305 54.840 0.150 0.000 0.825 453 L CB 0.458 42.598 42.059 0.135 0.000 1.117 453 L HN 0.566 nan 8.230 nan 0.000 0.456 454 G N 1.856 110.747 108.800 0.151 0.000 2.559 454 G HA2 0.177 4.138 3.960 0.002 0.000 0.235 454 G HA3 0.177 4.138 3.960 0.002 0.000 0.235 454 G C -0.367 174.649 174.900 0.194 0.000 1.266 454 G CA -0.418 44.768 45.100 0.143 0.000 0.847 454 G HN 0.737 nan 8.290 nan 0.000 0.583 455 Q N -0.060 119.864 119.800 0.206 0.000 2.274 455 Q HA 0.537 4.879 4.340 0.002 0.000 0.260 455 Q C -1.225 174.949 176.000 0.289 0.000 0.974 455 Q CA -1.043 54.931 55.803 0.285 0.000 0.876 455 Q CB 2.158 31.069 28.738 0.288 0.000 1.297 455 Q HN 0.526 nan 8.270 nan 0.000 0.446 456 W N 2.415 123.778 121.300 0.105 0.000 2.804 456 W HA 0.356 5.017 4.660 0.002 0.000 0.352 456 W C -1.043 175.365 176.519 -0.184 0.000 1.153 456 W CA -1.013 56.245 57.345 -0.146 0.000 1.119 456 W CB 1.629 30.818 29.460 -0.452 0.000 1.448 456 W HN 0.880 nan 8.180 nan 0.000 0.600 457 D N 0.001 120.248 120.400 -0.255 0.000 2.272 457 D HA 0.298 4.940 4.640 0.002 0.000 0.247 457 D C -1.320 174.571 176.300 -0.682 0.000 0.990 457 D CA -0.430 53.420 54.000 -0.250 0.000 0.931 457 D CB 1.511 42.242 40.800 -0.116 0.000 1.195 457 D HN 0.371 nan 8.370 nan 0.000 0.477 458 W N 1.171 122.420 121.300 -0.085 0.000 2.291 458 W HA 0.287 4.948 4.660 0.003 0.000 0.288 458 W C -2.321 174.167 176.519 -0.051 0.000 0.976 458 W CA -1.506 55.777 57.345 -0.104 0.000 1.744 458 W CB 1.301 30.760 29.460 -0.001 0.000 1.815 458 W HN 0.162 nan 8.180 nan 0.000 0.396 459 P HA 0.055 nan 4.420 nan 0.000 0.276 459 P C 0.690 178.056 177.300 0.111 0.000 1.261 459 P CA 0.012 63.152 63.100 0.066 0.000 0.800 459 P CB 1.558 33.249 31.700 -0.015 0.000 1.066 460 D N 0.594 121.073 120.400 0.132 0.000 2.116 460 D HA -0.146 4.495 4.640 0.002 0.000 0.193 460 D C 1.442 177.820 176.300 0.130 0.000 0.998 460 D CA 2.806 56.894 54.000 0.147 0.000 0.836 460 D CB -0.649 40.255 40.800 0.173 0.000 0.951 460 D HN 0.671 nan 8.370 nan 0.000 0.449 461 G N -0.962 107.901 108.800 0.105 0.000 2.195 461 G HA2 -0.174 3.787 3.960 0.002 0.000 0.246 461 G HA3 -0.174 3.787 3.960 0.002 0.000 0.246 461 G C 0.416 175.388 174.900 0.120 0.000 0.984 461 G CA 0.493 45.645 45.100 0.086 0.000 0.633 461 G HN 0.788 nan 8.290 nan 0.000 0.525 462 A N 0.238 123.160 122.820 0.169 0.000 2.322 462 A HA 0.657 4.979 4.320 0.002 0.000 0.269 462 A C 0.445 178.132 177.584 0.171 0.000 1.094 462 A CA 0.052 52.230 52.037 0.235 0.000 0.807 462 A CB 0.456 19.675 19.000 0.364 0.000 1.047 462 A HN 0.292 nan 8.150 nan 0.000 0.487 463 K N 2.600 123.068 120.400 0.112 0.000 2.264 463 K HA 0.248 4.570 4.320 0.002 0.000 0.277 463 K C 0.473 177.141 176.600 0.113 0.000 1.067 463 K CA -0.608 55.622 56.287 -0.094 0.000 0.900 463 K CB 0.965 33.044 32.500 -0.702 0.000 1.124 463 K HN 0.611 nan 8.250 nan 0.000 0.469 464 I N 3.007 123.673 120.570 0.160 0.000 2.248 464 I HA -0.297 3.875 4.170 0.002 0.000 0.248 464 I C 2.178 178.444 176.117 0.249 0.000 1.107 464 I CA 1.615 63.059 61.300 0.239 0.000 1.373 464 I CB -0.466 37.559 38.000 0.041 0.000 1.055 464 I HN 0.678 nan 8.210 nan 0.000 0.418 465 E N 0.451 120.700 120.200 0.082 0.000 2.219 465 E HA -0.264 4.087 4.350 0.002 0.000 0.198 465 E C 2.034 178.764 176.600 0.216 0.000 0.998 465 E CA 1.388 57.838 56.400 0.084 0.000 0.818 465 E CB -0.993 28.703 29.700 -0.008 0.000 0.741 465 E HN 0.434 nan 8.360 nan 0.000 0.477 466 Y N -0.011 120.374 120.300 0.142 0.000 2.333 466 Y HA -0.040 4.511 4.550 0.002 0.000 0.290 466 Y C 1.867 177.752 175.900 -0.025 0.000 1.144 466 Y CA 0.186 58.295 58.100 0.015 0.000 1.228 466 Y CB -0.754 37.653 38.460 -0.088 0.000 0.985 466 Y HN 0.001 nan 8.280 nan 0.000 0.542 467 F N -0.760 119.364 119.950 0.290 0.000 2.797 467 F HA 0.103 4.632 4.527 0.002 0.000 0.302 467 F C 0.921 176.846 175.800 0.208 0.000 1.130 467 F CA 0.001 58.169 58.000 0.279 0.000 1.387 467 F CB -0.181 39.075 39.000 0.427 0.000 1.107 467 F HN -0.182 nan 8.300 nan 0.000 0.577 468 L N 0.000 121.400 121.223 0.295 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.957 54.840 0.195 0.000 0.813 468 L CB 0.000 42.139 42.059 0.134 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502