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 1vjv_1_A DATA FIRST_RESID 103 DATA SEQUENCE QFAQLPVGFK NXGNTCYLNA TLQALYRVND LRDXILNYNP SQGVSNSGAQ DATA SEQUENCE DEEIHKQIVI EXKRCFENLQ NKXFKSVLPV VLLNTLRKCY PQFAERDXXX DATA SEQUENCE XFYKQQDAEE LFTQLFHSXS IVFGDKFSED FRIQFKTTIK DTANDNDITV DATA SEQUENCE KENESDSKLQ CHISGTTNFX RNGLLEGLNE KXXXXXXXXX ANSIYSVEKK DATA SEQUENCE ISRLPKFLTV QYVRFFWKRS TNKKSKILRK VVFPFQLDVA DXLTPEYAAE DATA SEQUENCE KVKVRDELRK VEKEKNEKXX XXXXXXXXXX XXXXVXTPRE QYETQVALNE DATA SEQUENCE SEKDQWLEEY KKHFPPNLEK GENPSCVYNL IGVITHQGAN SESGHYQAFI DATA SEQUENCE RDELDENKWY KFNDDKVSVV EKEKIESLAG GGESDSALIL XYKGFGL 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 103 Q HA 0.000 nan 4.340 nan 0.000 0.214 103 Q C 0.000 175.587 176.000 -0.688 0.000 1.003 103 Q CA 0.000 55.439 55.803 -0.606 0.000 1.022 103 Q CB 0.000 28.158 28.738 -0.967 0.000 1.108 104 F N 0.720 120.490 119.950 -0.300 0.000 2.637 104 F HA 0.523 5.049 4.527 -0.002 0.000 0.284 104 F C 0.832 176.337 175.800 -0.492 0.000 1.105 104 F CA 0.336 58.031 58.000 -0.508 0.000 1.356 104 F CB 0.250 38.646 39.000 -1.007 0.000 1.096 104 F HN 0.053 nan 8.300 nan 0.000 0.616 105 A N 1.963 124.650 122.820 -0.222 0.000 2.491 105 A HA 0.217 4.537 4.320 0.001 0.000 0.261 105 A C 0.249 177.845 177.584 0.020 0.000 1.101 105 A CA -0.130 51.911 52.037 0.006 0.000 0.772 105 A CB -0.193 18.880 19.000 0.123 0.000 1.043 105 A HN 0.233 nan 8.150 nan 0.000 0.501 106 Q N 1.414 121.245 119.800 0.052 0.000 2.243 106 Q HA 0.287 4.628 4.340 0.001 0.000 0.252 106 Q C -0.727 175.287 176.000 0.024 0.000 0.909 106 Q CA -0.867 54.952 55.803 0.027 0.000 0.922 106 Q CB 1.810 30.565 28.738 0.028 0.000 1.215 106 Q HN 0.658 nan 8.270 nan 0.000 0.427 107 L N 4.807 126.030 121.223 -0.001 0.000 2.453 107 L HA 0.192 4.532 4.340 0.001 0.000 0.272 107 L C -2.103 174.701 176.870 -0.110 0.000 1.182 107 L CA -1.160 53.655 54.840 -0.041 0.000 0.858 107 L CB -0.039 41.999 42.059 -0.036 0.000 1.120 107 L HN 0.417 nan 8.230 nan 0.000 0.474 108 P HA 0.108 nan 4.420 nan 0.000 0.269 108 P C -1.065 176.191 177.300 -0.074 0.000 1.217 108 P CA -0.193 62.808 63.100 -0.165 0.000 0.783 108 P CB 0.411 31.982 31.700 -0.214 0.000 0.898 109 V N -1.070 118.815 119.914 -0.048 0.000 2.850 109 V HA 0.951 5.071 4.120 0.001 0.000 0.315 109 V C 0.223 176.284 176.094 -0.055 0.000 1.064 109 V CA -0.490 61.772 62.300 -0.063 0.000 0.979 109 V CB 1.394 33.155 31.823 -0.103 0.000 1.039 109 V HN 0.665 nan 8.190 nan 0.000 0.452 110 G N 0.585 109.344 108.800 -0.069 0.000 2.788 110 G HA2 0.712 4.673 3.960 0.001 0.000 0.293 110 G HA3 0.712 4.673 3.960 0.001 0.000 0.293 110 G C -1.569 173.166 174.900 -0.274 0.000 1.305 110 G CA -0.869 44.175 45.100 -0.093 0.000 1.005 110 G HN 0.586 nan 8.290 nan 0.000 0.496 111 F N 0.397 120.362 119.950 0.026 0.000 2.404 111 F HA 0.443 4.972 4.527 0.003 0.000 0.339 111 F C 0.905 176.714 175.800 0.016 0.000 1.105 111 F CA -0.601 57.401 58.000 0.003 0.000 1.087 111 F CB 1.877 40.852 39.000 -0.041 0.000 1.143 111 F HN 0.174 nan 8.300 nan 0.000 0.491 112 K N 2.711 123.222 120.400 0.185 0.000 2.401 112 K HA 0.038 4.359 4.320 0.001 0.000 0.278 112 K C 0.177 176.833 176.600 0.093 0.000 1.018 112 K CA -0.385 55.967 56.287 0.109 0.000 0.981 112 K CB 0.437 32.981 32.500 0.073 0.000 0.933 112 K HN 0.651 nan 8.250 nan 0.000 0.477 116 N N 0.409 118.962 118.700 -0.246 0.000 2.725 116 N HA -0.195 4.546 4.740 0.001 0.000 0.249 116 N C 1.267 176.912 175.510 0.226 0.000 1.103 116 N CA 1.983 55.096 53.050 0.105 0.000 0.707 116 N CB -1.044 37.569 38.487 0.210 0.000 1.043 116 N HN 1.166 nan 8.380 nan 0.000 0.553 117 T N -4.874 109.730 114.554 0.084 0.000 3.132 117 T HA 0.177 4.528 4.350 0.001 0.000 0.274 117 T C 1.868 176.478 174.700 -0.150 0.000 1.011 117 T CA 0.264 62.324 62.100 -0.067 0.000 0.899 117 T CB -0.937 67.829 68.868 -0.169 0.000 1.089 117 T HN 0.418 nan 8.240 nan 0.000 0.543 118 C N 0.961 120.318 119.300 0.095 0.000 2.419 118 C HA -0.030 4.430 4.460 0.001 0.000 0.281 118 C C 2.378 177.411 174.990 0.072 0.000 1.336 118 C CA 0.357 59.460 59.018 0.141 0.000 1.770 118 C CB -2.288 25.656 27.740 0.340 0.000 1.929 118 C HN 0.735 nan 8.230 nan 0.000 0.509 119 Y N 2.224 122.540 120.300 0.026 0.000 2.165 119 Y HA -0.124 4.427 4.550 0.002 0.000 0.286 119 Y C 2.241 177.966 175.900 -0.291 0.000 1.155 119 Y CA 1.591 59.463 58.100 -0.381 0.000 1.164 119 Y CB -1.083 37.128 38.460 -0.415 0.000 0.978 119 Y HN 0.285 nan 8.280 nan 0.000 0.513 120 L N 1.530 122.139 121.223 -1.023 0.000 2.044 120 L HA -0.095 4.246 4.340 0.001 0.000 0.205 120 L C 1.852 178.410 176.870 -0.521 0.000 1.075 120 L CA 1.844 56.185 54.840 -0.831 0.000 0.747 120 L CB -0.994 40.483 42.059 -0.969 0.000 0.903 120 L HN 0.197 nan 8.230 nan 0.000 0.435 121 N N 0.673 119.128 118.700 -0.408 0.000 2.069 121 N HA -0.177 4.564 4.740 0.001 0.000 0.191 121 N C 1.856 177.312 175.510 -0.091 0.000 1.031 121 N CA 1.800 54.700 53.050 -0.250 0.000 0.852 121 N CB -0.731 37.759 38.487 0.006 0.000 1.018 121 N HN 0.549 nan 8.380 nan 0.000 0.423 122 A N 0.263 123.054 122.820 -0.048 0.000 1.930 122 A HA -0.094 4.227 4.320 0.001 0.000 0.217 122 A C 2.370 179.960 177.584 0.010 0.000 1.175 122 A CA 1.888 53.941 52.037 0.027 0.000 0.627 122 A CB -1.014 18.045 19.000 0.098 0.000 0.815 122 A HN 0.311 nan 8.150 nan 0.000 0.443 123 T N 0.508 115.028 114.554 -0.057 0.000 2.777 123 T HA -0.060 4.291 4.350 0.001 0.000 0.266 123 T C 1.787 176.431 174.700 -0.093 0.000 1.040 123 T CA 1.423 63.495 62.100 -0.046 0.000 1.141 123 T CB -0.366 68.431 68.868 -0.118 0.000 0.868 123 T HN 0.377 nan 8.240 nan 0.000 0.444 124 L N 0.839 121.975 121.223 -0.146 0.000 2.083 124 L HA -0.115 4.226 4.340 0.001 0.000 0.209 124 L C 2.995 179.913 176.870 0.080 0.000 1.083 124 L CA 0.982 55.804 54.840 -0.030 0.000 0.752 124 L CB -0.545 41.382 42.059 -0.221 0.000 0.899 124 L HN 0.191 nan 8.230 nan 0.000 0.433 125 Q N -0.082 119.712 119.800 -0.009 0.000 2.079 125 Q HA -0.148 4.193 4.340 0.001 0.000 0.200 125 Q C 2.459 178.429 176.000 -0.050 0.000 0.974 125 Q CA 1.720 57.419 55.803 -0.174 0.000 0.840 125 Q CB -0.379 28.091 28.738 -0.447 0.000 0.898 125 Q HN 0.538 nan 8.270 nan 0.000 0.430 126 A N 0.980 123.821 122.820 0.034 0.000 1.902 126 A HA -0.126 4.195 4.320 0.001 0.000 0.217 126 A C 2.268 179.906 177.584 0.089 0.000 1.181 126 A CA 1.078 53.183 52.037 0.113 0.000 0.623 126 A CB -0.719 18.411 19.000 0.216 0.000 0.818 126 A HN 0.303 nan 8.150 nan 0.000 0.443 127 L N -2.250 119.007 121.223 0.056 0.000 2.093 127 L HA -0.183 4.158 4.340 0.001 0.000 0.208 127 L C 2.583 179.473 176.870 0.033 0.000 1.085 127 L CA 1.660 56.533 54.840 0.056 0.000 0.755 127 L CB -0.673 41.416 42.059 0.049 0.000 0.904 127 L HN 0.574 nan 8.230 nan 0.000 0.435 128 Y N 1.091 121.249 120.300 -0.237 0.000 2.274 128 Y HA -0.282 4.268 4.550 -0.000 0.000 0.290 128 Y C 2.708 178.418 175.900 -0.316 0.000 1.145 128 Y CA 1.488 59.214 58.100 -0.624 0.000 1.203 128 Y CB -0.120 37.846 38.460 -0.822 0.000 0.984 128 Y HN -0.001 nan 8.280 nan 0.000 0.533 129 R N 0.534 120.951 120.500 -0.139 0.000 2.189 129 R HA 0.012 4.353 4.340 0.001 0.000 0.218 129 R C -0.219 176.007 176.300 -0.122 0.000 1.074 129 R CA 0.717 56.757 56.100 -0.100 0.000 0.991 129 R CB -0.753 29.570 30.300 0.038 0.000 0.883 129 R HN 0.124 nan 8.270 nan 0.000 0.457 130 V N 2.929 122.741 119.914 -0.170 0.000 2.381 130 V HA 0.015 4.136 4.120 0.001 0.000 0.257 130 V C 0.509 176.465 176.094 -0.230 0.000 1.057 130 V CA -0.013 62.092 62.300 -0.325 0.000 1.013 130 V CB 0.474 32.023 31.823 -0.457 0.000 1.069 130 V HN 0.401 nan 8.190 nan 0.000 0.484 131 N N 3.170 121.830 118.700 -0.067 0.000 2.061 131 N HA -0.197 4.544 4.740 0.001 0.000 0.193 131 N C 1.360 176.860 175.510 -0.017 0.000 1.030 131 N CA 1.898 54.928 53.050 -0.033 0.000 0.856 131 N CB -0.100 38.434 38.487 0.079 0.000 1.023 131 N HN 0.661 nan 8.380 nan 0.000 0.424 132 D N 0.107 120.545 120.400 0.064 0.000 2.123 132 D HA -0.085 4.556 4.640 0.001 0.000 0.200 132 D C 2.007 178.308 176.300 0.002 0.000 0.976 132 D CA 0.584 54.623 54.000 0.064 0.000 0.831 132 D CB -0.266 40.630 40.800 0.161 0.000 0.974 132 D HN 0.132 nan 8.370 nan 0.000 0.469 133 L N 1.748 122.971 121.223 -0.000 0.000 2.017 133 L HA -0.143 4.198 4.340 0.001 0.000 0.208 133 L C 2.418 179.290 176.870 0.004 0.000 1.073 133 L CA 1.628 56.482 54.840 0.023 0.000 0.745 133 L CB -0.579 41.555 42.059 0.126 0.000 0.894 133 L HN -0.160 nan 8.230 nan 0.000 0.432 134 R N -0.228 120.266 120.500 -0.011 0.000 2.096 134 R HA -0.149 4.192 4.340 0.001 0.000 0.240 134 R C 0.536 176.858 176.300 0.038 0.000 1.139 134 R CA 1.463 57.565 56.100 0.004 0.000 0.952 134 R CB -0.420 29.666 30.300 -0.356 0.000 0.854 134 R HN 0.441 nan 8.270 nan 0.000 0.436 138 L N 1.356 122.681 121.223 0.169 0.000 2.265 138 L HA -0.109 4.232 4.340 0.001 0.000 0.215 138 L C 0.911 177.859 176.870 0.130 0.000 1.117 138 L CA 1.966 56.901 54.840 0.159 0.000 0.782 138 L CB -0.523 41.621 42.059 0.142 0.000 0.914 138 L HN 0.350 nan 8.230 nan 0.000 0.441 139 N N -2.133 116.649 118.700 0.136 0.000 2.214 139 N HA -0.002 4.739 4.740 0.001 0.000 0.214 139 N C -0.237 175.368 175.510 0.158 0.000 1.132 139 N CA -0.324 52.794 53.050 0.114 0.000 0.856 139 N CB 0.325 38.860 38.487 0.081 0.000 1.020 139 N HN 0.119 nan 8.380 nan 0.000 0.509 140 Y N 1.996 122.365 120.300 0.115 0.000 2.526 140 Y HA 0.168 4.719 4.550 0.001 0.000 0.330 140 Y C -0.209 175.725 175.900 0.057 0.000 1.156 140 Y CA -0.378 57.807 58.100 0.141 0.000 1.419 140 Y CB 0.226 38.796 38.460 0.185 0.000 1.250 140 Y HN 0.001 nan 8.280 nan 0.000 0.540 141 N N 8.041 126.299 118.700 -0.737 0.000 2.443 141 N HA 0.325 5.066 4.740 0.001 0.000 0.269 141 N C -2.346 172.598 175.510 -0.944 0.000 0.985 141 N CA -2.490 50.201 53.050 -0.598 0.000 0.921 141 N CB 2.108 40.424 38.487 -0.285 0.000 1.195 141 N HN 0.308 nan 8.380 nan 0.000 0.492 142 P HA -0.158 nan 4.420 nan 0.000 0.218 142 P C 1.242 178.407 177.300 -0.223 0.000 1.146 142 P CA 1.287 64.174 63.100 -0.355 0.000 0.813 142 P CB 0.194 31.829 31.700 -0.108 0.000 0.778 143 S N -0.631 114.943 115.700 -0.210 0.000 2.419 143 S HA -0.225 4.245 4.470 0.001 0.000 0.233 143 S C 1.825 176.355 174.600 -0.116 0.000 1.016 143 S CA 0.990 59.113 58.200 -0.128 0.000 0.974 143 S CB -1.207 61.929 63.200 -0.106 0.000 0.786 143 S HN 0.273 nan 8.310 nan 0.000 0.492 144 Q N 1.276 120.972 119.800 -0.174 0.000 2.488 144 Q HA 0.294 4.635 4.340 0.001 0.000 0.211 144 Q C 1.524 177.506 176.000 -0.029 0.000 0.967 144 Q CA 0.240 55.986 55.803 -0.096 0.000 0.926 144 Q CB -0.548 28.129 28.738 -0.101 0.000 0.992 144 Q HN 0.753 nan 8.270 nan 0.000 0.506 145 G N 0.720 109.507 108.800 -0.023 0.000 2.552 145 G HA2 -0.309 3.652 3.960 0.001 0.000 0.265 145 G HA3 -0.309 3.652 3.960 0.001 0.000 0.265 145 G C -0.104 174.821 174.900 0.042 0.000 1.234 145 G CA 0.005 45.114 45.100 0.015 0.000 0.944 145 G HN 0.636 nan 8.290 nan 0.000 0.568 146 V N -3.494 116.412 119.914 -0.014 0.000 3.074 146 V HA 0.888 5.009 4.120 0.001 0.000 0.314 146 V C 1.213 177.277 176.094 -0.049 0.000 1.117 146 V CA 0.816 63.072 62.300 -0.074 0.000 1.014 146 V CB 1.162 32.921 31.823 -0.107 0.000 1.057 146 V HN 1.891 nan 8.190 nan 0.000 0.438 147 S N 1.124 116.786 115.700 -0.065 0.000 2.362 147 S HA -0.022 4.448 4.470 0.001 0.000 0.221 147 S C 1.144 175.729 174.600 -0.026 0.000 1.032 147 S CA 1.332 59.520 58.200 -0.020 0.000 0.973 147 S CB -0.512 62.692 63.200 0.006 0.000 0.849 147 S HN 0.960 nan 8.310 nan 0.000 0.465 148 N N 1.563 120.229 118.700 -0.056 0.000 2.918 148 N HA 0.202 4.943 4.740 0.001 0.000 0.247 148 N C 0.301 175.780 175.510 -0.051 0.000 1.117 148 N CA 0.098 53.119 53.050 -0.049 0.000 1.005 148 N CB 0.658 39.105 38.487 -0.067 0.000 1.297 148 N HN 0.346 nan 8.380 nan 0.000 0.513 149 S N -0.042 115.641 115.700 -0.028 0.000 2.701 149 S HA 0.075 4.546 4.470 0.001 0.000 0.220 149 S C 1.663 176.259 174.600 -0.006 0.000 0.954 149 S CA 0.032 58.221 58.200 -0.018 0.000 0.936 149 S CB -0.030 63.163 63.200 -0.012 0.000 0.777 149 S HN 0.394 nan 8.310 nan 0.000 0.518 150 G N 1.010 109.808 108.800 -0.004 0.000 2.534 150 G HA2 0.337 4.298 3.960 0.001 0.000 0.217 150 G HA3 0.337 4.298 3.960 0.001 0.000 0.217 150 G C 0.561 175.470 174.900 0.015 0.000 1.128 150 G CA 0.123 45.228 45.100 0.008 0.000 0.784 150 G HN 0.798 nan 8.290 nan 0.000 0.542 151 A N 0.688 123.510 122.820 0.004 0.000 2.451 151 A HA 0.430 4.750 4.320 0.001 0.000 0.266 151 A C 1.476 179.090 177.584 0.051 0.000 1.119 151 A CA 0.329 52.383 52.037 0.028 0.000 0.786 151 A CB 0.461 19.441 19.000 -0.032 0.000 1.061 151 A HN 0.421 nan 8.150 nan 0.000 0.503 152 Q N 2.252 122.089 119.800 0.061 0.000 2.224 152 Q HA -0.124 4.217 4.340 0.001 0.000 0.203 152 Q C 0.240 176.260 176.000 0.032 0.000 0.970 152 Q CA 1.842 57.669 55.803 0.039 0.000 0.865 152 Q CB -0.146 28.611 28.738 0.032 0.000 0.922 152 Q HN 0.730 nan 8.270 nan 0.000 0.445 153 D N 0.495 120.932 120.400 0.062 0.000 2.561 153 D HA -0.022 4.619 4.640 0.001 0.000 0.232 153 D C 0.996 177.323 176.300 0.045 0.000 1.198 153 D CA 0.091 54.091 54.000 -0.000 0.000 0.826 153 D CB -0.126 40.626 40.800 -0.081 0.000 0.992 153 D HN 0.616 nan 8.370 nan 0.000 0.490 154 E N 1.247 121.503 120.200 0.094 0.000 2.108 154 E HA -0.328 4.023 4.350 0.001 0.000 0.203 154 E C 1.087 177.698 176.600 0.019 0.000 1.022 154 E CA 1.323 57.777 56.400 0.090 0.000 0.823 154 E CB 0.085 29.797 29.700 0.019 0.000 0.744 154 E HN 0.102 nan 8.360 nan 0.000 0.456 155 E N 0.376 120.557 120.200 -0.033 0.000 2.110 155 E HA -0.155 4.196 4.350 0.001 0.000 0.193 155 E C 2.271 178.808 176.600 -0.105 0.000 0.988 155 E CA 1.138 57.504 56.400 -0.057 0.000 0.804 155 E CB -0.231 29.438 29.700 -0.053 0.000 0.745 155 E HN 0.537 nan 8.360 nan 0.000 0.458 156 I N 0.700 121.160 120.570 -0.184 0.000 2.439 156 I HA -0.204 3.967 4.170 0.001 0.000 0.251 156 I C 2.291 178.216 176.117 -0.319 0.000 1.139 156 I CA 0.768 61.907 61.300 -0.268 0.000 1.438 156 I CB -0.337 37.450 38.000 -0.354 0.000 1.085 156 I HN 0.105 nan 8.210 nan 0.000 0.427 157 H N 1.098 120.068 119.070 -0.168 0.000 2.387 157 H HA -0.157 4.400 4.556 0.001 0.000 0.299 157 H C 2.157 177.340 175.328 -0.242 0.000 1.090 157 H CA 1.281 57.210 56.048 -0.199 0.000 1.332 157 H CB -0.180 29.453 29.762 -0.214 0.000 1.386 157 H HN 0.331 nan 8.280 nan 0.000 0.516 158 K N 0.705 121.046 120.400 -0.099 0.000 2.097 158 K HA -0.151 4.170 4.320 0.001 0.000 0.206 158 K C 1.993 178.514 176.600 -0.133 0.000 1.049 158 K CA 1.035 57.230 56.287 -0.154 0.000 0.933 158 K CB 0.298 32.771 32.500 -0.045 0.000 0.717 158 K HN 0.117 nan 8.250 nan 0.000 0.442 159 Q N 0.672 120.406 119.800 -0.110 0.000 2.119 159 Q HA -0.076 4.265 4.340 0.001 0.000 0.201 159 Q C 2.142 178.066 176.000 -0.127 0.000 0.972 159 Q CA 1.070 56.815 55.803 -0.097 0.000 0.847 159 Q CB -0.168 28.513 28.738 -0.095 0.000 0.903 159 Q HN 0.431 nan 8.270 nan 0.000 0.433 160 I N -0.175 120.303 120.570 -0.154 0.000 2.163 160 I HA -0.275 3.896 4.170 0.001 0.000 0.243 160 I C 2.230 178.225 176.117 -0.204 0.000 1.085 160 I CA 0.937 62.142 61.300 -0.159 0.000 1.347 160 I CB -0.323 37.605 38.000 -0.120 0.000 1.044 160 I HN -0.018 nan 8.210 nan 0.000 0.408 161 V N 1.016 120.774 119.914 -0.260 0.000 2.343 161 V HA -0.283 3.838 4.120 0.001 0.000 0.247 161 V C 2.284 178.244 176.094 -0.225 0.000 1.051 161 V CA 1.864 63.964 62.300 -0.333 0.000 1.036 161 V CB -0.389 31.060 31.823 -0.623 0.000 0.654 161 V HN 0.330 nan 8.190 nan 0.000 0.451 162 I N -0.931 119.560 120.570 -0.132 0.000 2.163 162 I HA -0.142 4.029 4.170 0.001 0.000 0.243 162 I C 1.603 177.681 176.117 -0.065 0.000 1.085 162 I CA 0.888 62.179 61.300 -0.015 0.000 1.347 162 I CB -0.265 37.751 38.000 0.027 0.000 1.044 162 I HN 0.341 nan 8.210 nan 0.000 0.408 166 R N 0.790 121.269 120.500 -0.036 0.000 2.091 166 R HA -0.062 4.279 4.340 0.001 0.000 0.238 166 R C 2.078 178.364 176.300 -0.023 0.000 1.136 166 R CA 1.920 57.998 56.100 -0.036 0.000 0.959 166 R CB -0.481 29.793 30.300 -0.044 0.000 0.856 166 R HN 0.284 nan 8.270 nan 0.000 0.437 167 C N 0.098 119.409 119.300 0.018 0.000 2.432 167 C HA -0.073 4.388 4.460 0.001 0.000 0.277 167 C C 2.513 177.659 174.990 0.259 0.000 1.249 167 C CA 0.318 59.431 59.018 0.157 0.000 1.725 167 C CB -0.976 26.903 27.740 0.233 0.000 2.028 167 C HN 0.358 nan 8.230 nan 0.000 0.477 168 F N 1.407 121.378 119.950 0.034 0.000 2.171 168 F HA -0.086 4.444 4.527 0.005 0.000 0.300 168 F C 2.348 178.157 175.800 0.014 0.000 1.090 168 F CA 1.192 59.229 58.000 0.063 0.000 1.293 168 F CB -1.316 37.801 39.000 0.195 0.000 1.013 168 F HN 0.425 nan 8.300 nan 0.000 0.486 169 E N -0.115 120.180 120.200 0.159 0.000 2.077 169 E HA -0.193 4.158 4.350 0.001 0.000 0.193 169 E C 1.922 178.467 176.600 -0.091 0.000 0.989 169 E CA 1.087 57.506 56.400 0.032 0.000 0.800 169 E CB -0.167 29.523 29.700 -0.016 0.000 0.746 169 E HN 0.326 nan 8.360 nan 0.000 0.452 170 N N 0.683 119.267 118.700 -0.193 0.000 2.188 170 N HA -0.120 4.621 4.740 0.001 0.000 0.184 170 N C 1.931 177.312 175.510 -0.215 0.000 1.018 170 N CA 0.819 53.666 53.050 -0.338 0.000 0.858 170 N CB -0.173 38.016 38.487 -0.496 0.000 0.989 170 N HN 0.171 nan 8.380 nan 0.000 0.426 171 L N 0.978 122.047 121.223 -0.256 0.000 2.005 171 L HA -0.154 4.187 4.340 0.001 0.000 0.207 171 L C 2.659 179.376 176.870 -0.256 0.000 1.072 171 L CA 1.151 55.746 54.840 -0.408 0.000 0.744 171 L CB -0.615 40.938 42.059 -0.843 0.000 0.895 171 L HN 0.207 nan 8.230 nan 0.000 0.433 172 Q N 0.548 120.279 119.800 -0.115 0.000 2.077 172 Q HA -0.174 4.167 4.340 0.001 0.000 0.206 172 Q C 0.199 176.210 176.000 0.019 0.000 0.989 172 Q CA 1.376 57.217 55.803 0.064 0.000 0.853 172 Q CB 0.130 28.954 28.738 0.143 0.000 0.907 172 Q HN 0.441 nan 8.270 nan 0.000 0.418 173 N N 1.883 120.577 118.700 -0.010 0.000 2.645 173 N HA 0.135 4.876 4.740 0.001 0.000 0.233 173 N C -1.092 174.424 175.510 0.010 0.000 1.058 173 N CA 0.086 53.138 53.050 0.003 0.000 0.942 173 N CB 1.204 39.688 38.487 -0.005 0.000 1.210 173 N HN 0.204 nan 8.380 nan 0.000 0.512 177 K N 0.565 120.954 120.400 -0.018 0.000 2.283 177 K HA 0.134 4.455 4.320 0.001 0.000 0.202 177 K C 0.340 176.921 176.600 -0.033 0.000 1.048 177 K CA 0.836 57.107 56.287 -0.028 0.000 0.948 177 K CB 0.224 32.695 32.500 -0.048 0.000 0.742 177 K HN 0.259 nan 8.250 nan 0.000 0.458 178 S N -0.761 114.919 115.700 -0.033 0.000 2.548 178 S HA 0.506 4.977 4.470 0.001 0.000 0.276 178 S C -1.636 172.998 174.600 0.056 0.000 1.129 178 S CA -0.919 57.269 58.200 -0.019 0.000 0.931 178 S CB 1.359 64.545 63.200 -0.023 0.000 1.068 178 S HN -0.140 nan 8.310 nan 0.000 0.480 179 V N 5.498 125.431 119.914 0.032 0.000 2.417 179 V HA 0.517 4.638 4.120 0.001 0.000 0.291 179 V C -0.495 175.745 176.094 0.244 0.000 1.024 179 V CA -0.714 61.679 62.300 0.154 0.000 0.861 179 V CB 1.483 33.263 31.823 -0.072 0.000 0.985 179 V HN 0.741 nan 8.190 nan 0.000 0.436 180 L N 7.212 128.571 121.223 0.227 0.000 2.277 180 L HA 0.409 4.750 4.340 0.001 0.000 0.284 180 L C -1.861 175.095 176.870 0.143 0.000 1.028 180 L CA -1.239 53.700 54.840 0.165 0.000 0.835 180 L CB 1.863 43.983 42.059 0.102 0.000 1.215 180 L HN 0.513 nan 8.230 nan 0.000 0.425 181 P HA 0.092 nan 4.420 nan 0.000 0.226 181 P C 1.122 178.382 177.300 -0.067 0.000 1.758 181 P CA -0.140 62.948 63.100 -0.021 0.000 0.896 181 P CB 0.532 32.103 31.700 -0.214 0.000 1.784 182 V N 0.323 120.225 119.914 -0.019 0.000 2.261 182 V HA -0.213 3.908 4.120 0.001 0.000 0.246 182 V C 2.560 178.627 176.094 -0.044 0.000 1.047 182 V CA 1.848 64.132 62.300 -0.027 0.000 1.015 182 V CB -0.753 31.075 31.823 0.009 0.000 0.642 182 V HN 0.082 nan 8.190 nan 0.000 0.446 183 V N -0.235 119.661 119.914 -0.031 0.000 2.427 183 V HA -0.210 3.911 4.120 0.001 0.000 0.248 183 V C 2.364 178.416 176.094 -0.071 0.000 1.051 183 V CA 1.856 64.132 62.300 -0.040 0.000 1.048 183 V CB -0.624 31.184 31.823 -0.025 0.000 0.666 183 V HN 0.512 nan 8.190 nan 0.000 0.456 184 L N -0.228 120.939 121.223 -0.094 0.000 2.012 184 L HA -0.151 4.190 4.340 0.001 0.000 0.210 184 L C 2.199 178.979 176.870 -0.150 0.000 1.073 184 L CA 1.874 56.633 54.840 -0.136 0.000 0.748 184 L CB -0.592 41.359 42.059 -0.180 0.000 0.891 184 L HN 0.191 nan 8.230 nan 0.000 0.431 185 L N -0.384 120.742 121.223 -0.161 0.000 2.017 185 L HA -0.244 4.097 4.340 0.001 0.000 0.208 185 L C 2.361 179.156 176.870 -0.124 0.000 1.073 185 L CA 1.379 56.115 54.840 -0.173 0.000 0.745 185 L CB -0.733 41.211 42.059 -0.191 0.000 0.894 185 L HN 0.381 nan 8.230 nan 0.000 0.432 186 N N -0.701 117.940 118.700 -0.098 0.000 2.104 186 N HA -0.156 4.585 4.740 0.001 0.000 0.190 186 N C 1.799 177.275 175.510 -0.057 0.000 1.024 186 N CA 1.891 54.901 53.050 -0.066 0.000 0.853 186 N CB -0.615 37.847 38.487 -0.042 0.000 1.008 186 N HN 0.280 nan 8.380 nan 0.000 0.424 187 T N 1.497 116.007 114.554 -0.072 0.000 2.737 187 T HA -0.084 4.267 4.350 0.001 0.000 0.265 187 T C 1.973 176.627 174.700 -0.076 0.000 1.038 187 T CA 0.610 62.660 62.100 -0.084 0.000 1.144 187 T CB -0.393 68.416 68.868 -0.098 0.000 0.866 187 T HN 0.110 nan 8.240 nan 0.000 0.434 188 L N 1.234 122.426 121.223 -0.051 0.000 2.042 188 L HA -0.032 4.309 4.340 0.001 0.000 0.210 188 L C 2.407 179.365 176.870 0.147 0.000 1.076 188 L CA 1.723 56.591 54.840 0.047 0.000 0.749 188 L CB -0.384 41.657 42.059 -0.029 0.000 0.893 188 L HN 0.057 nan 8.230 nan 0.000 0.432 189 R N -0.670 119.879 120.500 0.082 0.000 2.115 189 R HA -0.168 4.173 4.340 0.001 0.000 0.230 189 R C 2.233 178.564 176.300 0.053 0.000 1.111 189 R CA 1.235 57.401 56.100 0.111 0.000 0.976 189 R CB -0.259 30.060 30.300 0.032 0.000 0.870 189 R HN 0.213 nan 8.270 nan 0.000 0.445 190 K N 0.576 120.967 120.400 -0.014 0.000 2.057 190 K HA -0.111 4.210 4.320 0.001 0.000 0.206 190 K C 1.947 178.474 176.600 -0.121 0.000 1.050 190 K CA 1.432 57.685 56.287 -0.057 0.000 0.935 190 K CB -0.709 31.745 32.500 -0.077 0.000 0.715 190 K HN 0.138 nan 8.250 nan 0.000 0.439 191 C N -0.309 118.864 119.300 -0.212 0.000 2.486 191 C HA 0.109 4.570 4.460 0.001 0.000 0.279 191 C C 0.150 174.839 174.990 -0.502 0.000 1.302 191 C CA 0.078 58.802 59.018 -0.490 0.000 1.720 191 C CB -0.509 26.763 27.740 -0.780 0.000 2.030 191 C HN 0.452 nan 8.230 nan 0.000 0.490 192 Y N 0.357 120.705 120.300 0.080 0.000 2.705 192 Y HA 0.338 4.889 4.550 0.001 0.000 0.355 192 Y C -1.885 174.038 175.900 0.038 0.000 1.039 192 Y CA -2.427 55.728 58.100 0.092 0.000 1.233 192 Y CB 0.108 38.734 38.460 0.278 0.000 1.103 192 Y HN 0.169 nan 8.280 nan 0.000 0.624 193 P HA -0.218 nan 4.420 nan 0.000 0.223 193 P C 1.484 178.778 177.300 -0.011 0.000 1.144 193 P CA 1.423 64.553 63.100 0.050 0.000 0.783 193 P CB 0.269 31.983 31.700 0.024 0.000 0.771 194 Q N -1.032 118.680 119.800 -0.146 0.000 2.197 194 Q HA -0.202 4.139 4.340 0.001 0.000 0.207 194 Q C 1.048 176.870 176.000 -0.297 0.000 0.984 194 Q CA 1.612 57.233 55.803 -0.303 0.000 0.869 194 Q CB -1.277 27.142 28.738 -0.532 0.000 0.906 194 Q HN 0.230 nan 8.270 nan 0.000 0.426 195 F N 0.633 120.619 119.950 0.061 0.000 2.811 195 F HA 0.290 4.818 4.527 0.002 0.000 0.301 195 F C 1.868 177.699 175.800 0.053 0.000 1.151 195 F CA 0.389 58.419 58.000 0.049 0.000 1.412 195 F CB 0.066 39.124 39.000 0.097 0.000 1.113 195 F HN 0.191 nan 8.300 nan 0.000 0.579 196 A N -0.859 122.084 122.820 0.204 0.000 2.348 196 A HA 0.155 4.476 4.320 0.001 0.000 0.224 196 A C 0.658 178.471 177.584 0.382 0.000 1.227 196 A CA -0.262 51.950 52.037 0.292 0.000 0.885 196 A CB -0.537 18.597 19.000 0.224 0.000 0.933 196 A HN 0.201 nan 8.150 nan 0.000 0.506 197 E N 1.020 121.359 120.200 0.231 0.000 2.452 197 E HA 0.184 4.534 4.350 0.001 0.000 0.261 197 E C 0.392 177.111 176.600 0.198 0.000 0.987 197 E CA 0.491 56.984 56.400 0.155 0.000 0.926 197 E CB 0.512 30.254 29.700 0.070 0.000 0.934 197 E HN 0.447 nan 8.360 nan 0.000 0.452 198 R N 2.078 122.622 120.500 0.074 0.000 2.981 198 R HA 0.550 4.891 4.340 0.001 0.000 0.228 198 R C -0.672 175.634 176.300 0.011 0.000 1.421 198 R CA -0.813 55.282 56.100 -0.009 0.000 1.073 198 R CB 0.978 31.190 30.300 -0.147 0.000 1.568 198 R HN 0.502 nan 8.270 nan 0.000 0.514 205 Y N 1.187 121.664 120.300 0.294 0.000 2.457 205 Y HA 0.207 4.758 4.550 0.002 0.000 0.341 205 Y C 0.896 176.914 175.900 0.197 0.000 1.240 205 Y CA 0.119 58.338 58.100 0.199 0.000 1.437 205 Y CB 0.523 39.090 38.460 0.179 0.000 1.328 205 Y HN 0.366 nan 8.280 nan 0.000 0.588 206 K N 2.134 122.707 120.400 0.289 0.000 2.436 206 K HA -0.048 4.273 4.320 0.001 0.000 0.275 206 K C -0.085 176.623 176.600 0.181 0.000 0.999 206 K CA -0.496 55.904 56.287 0.189 0.000 0.980 206 K CB 0.485 33.053 32.500 0.113 0.000 0.919 206 K HN 0.618 nan 8.250 nan 0.000 0.484 207 Q N 2.402 122.298 119.800 0.160 0.000 2.395 207 Q HA -0.022 4.319 4.340 0.001 0.000 0.271 207 Q C -0.954 175.036 176.000 -0.017 0.000 1.026 207 Q CA 0.900 56.791 55.803 0.148 0.000 0.900 207 Q CB 0.782 29.640 28.738 0.200 0.000 1.266 207 Q HN 0.437 nan 8.270 nan 0.000 0.430 208 Q N 1.537 121.216 119.800 -0.202 0.000 2.458 208 Q HA 0.284 4.625 4.340 0.001 0.000 0.282 208 Q C -1.261 174.621 176.000 -0.196 0.000 1.106 208 Q CA -0.868 54.714 55.803 -0.369 0.000 0.814 208 Q CB 1.435 29.665 28.738 -0.846 0.000 1.425 208 Q HN 0.728 nan 8.270 nan 0.000 0.437 209 D N 0.521 120.844 120.400 -0.128 0.000 2.339 209 D HA 0.229 4.870 4.640 0.001 0.000 0.256 209 D C 0.651 176.969 176.300 0.030 0.000 1.214 209 D CA 0.109 54.117 54.000 0.012 0.000 0.877 209 D CB 1.326 42.131 40.800 0.009 0.000 1.111 209 D HN 0.607 nan 8.370 nan 0.000 0.478 210 A N 4.287 127.075 122.820 -0.055 0.000 1.978 210 A HA -0.225 4.096 4.320 0.001 0.000 0.220 210 A C 1.917 179.592 177.584 0.152 0.000 1.170 210 A CA 1.790 53.794 52.037 -0.055 0.000 0.636 210 A CB -0.462 18.385 19.000 -0.254 0.000 0.810 210 A HN 0.783 nan 8.150 nan 0.000 0.448 211 E N -0.032 120.274 120.200 0.177 0.000 2.085 211 E HA -0.253 4.097 4.350 0.001 0.000 0.194 211 E C 1.856 178.562 176.600 0.176 0.000 0.994 211 E CA 1.520 58.014 56.400 0.156 0.000 0.801 211 E CB -0.183 29.596 29.700 0.132 0.000 0.743 211 E HN 0.763 nan 8.360 nan 0.000 0.453 212 E N 0.195 120.492 120.200 0.161 0.000 2.077 212 E HA -0.205 4.146 4.350 0.001 0.000 0.193 212 E C 2.184 178.942 176.600 0.263 0.000 0.989 212 E CA 1.033 57.529 56.400 0.160 0.000 0.800 212 E CB -0.127 29.631 29.700 0.096 0.000 0.746 212 E HN 0.236 nan 8.360 nan 0.000 0.452 213 L N 0.298 121.692 121.223 0.284 0.000 2.017 213 L HA -0.151 4.190 4.340 0.001 0.000 0.208 213 L C 2.080 178.991 176.870 0.069 0.000 1.073 213 L CA 1.560 56.461 54.840 0.102 0.000 0.745 213 L CB -0.555 41.483 42.059 -0.035 0.000 0.894 213 L HN 0.029 nan 8.230 nan 0.000 0.432 214 F N 0.304 120.259 119.950 0.009 0.000 2.091 214 F HA -0.311 4.216 4.527 0.000 0.000 0.299 214 F C 2.447 178.285 175.800 0.064 0.000 1.103 214 F CA 2.402 60.418 58.000 0.028 0.000 1.228 214 F CB -0.823 38.195 39.000 0.031 0.000 0.984 214 F HN 0.111 nan 8.300 nan 0.000 0.477 215 T N -0.267 114.468 114.554 0.302 0.000 2.720 215 T HA -0.213 4.138 4.350 0.001 0.000 0.268 215 T C 1.892 176.683 174.700 0.150 0.000 1.037 215 T CA 1.523 63.736 62.100 0.189 0.000 1.144 215 T CB -0.200 68.721 68.868 0.089 0.000 0.864 215 T HN 0.238 nan 8.240 nan 0.000 0.444 216 Q N 0.506 120.317 119.800 0.018 0.000 2.123 216 Q HA 0.148 4.489 4.340 0.001 0.000 0.199 216 Q C 2.506 178.505 176.000 -0.003 0.000 0.966 216 Q CA 0.793 56.484 55.803 -0.185 0.000 0.845 216 Q CB -0.525 27.770 28.738 -0.737 0.000 0.907 216 Q HN 0.493 nan 8.270 nan 0.000 0.439 217 L N -0.508 120.707 121.223 -0.014 0.000 2.046 217 L HA -0.153 4.187 4.340 0.001 0.000 0.208 217 L C 2.291 179.137 176.870 -0.039 0.000 1.077 217 L CA 0.938 55.746 54.840 -0.052 0.000 0.747 217 L CB -0.497 41.442 42.059 -0.200 0.000 0.896 217 L HN 0.093 nan 8.230 nan 0.000 0.432 218 F N 0.415 120.328 119.950 -0.062 0.000 2.126 218 F HA -0.302 4.226 4.527 0.001 0.000 0.299 218 F C 2.696 178.547 175.800 0.085 0.000 1.096 218 F CA 2.093 60.124 58.000 0.051 0.000 1.255 218 F CB -0.264 38.840 39.000 0.173 0.000 0.997 218 F HN 0.132 nan 8.300 nan 0.000 0.479 219 H N -0.267 118.965 119.070 0.269 0.000 2.319 219 H HA -0.018 4.539 4.556 0.001 0.000 0.299 219 H C 1.472 176.788 175.328 -0.020 0.000 1.092 219 H CA 1.321 57.469 56.048 0.166 0.000 1.302 219 H CB -0.575 29.291 29.762 0.174 0.000 1.373 219 H HN 0.163 nan 8.280 nan 0.000 0.497 223 I N 2.141 122.510 120.570 -0.335 0.000 2.226 223 I HA -0.149 4.022 4.170 0.001 0.000 0.245 223 I C 2.102 178.035 176.117 -0.307 0.000 1.100 223 I CA 1.394 62.476 61.300 -0.362 0.000 1.374 223 I CB -0.181 37.443 38.000 -0.628 0.000 1.057 223 I HN 0.176 nan 8.210 nan 0.000 0.413 224 V N -0.126 119.533 119.914 -0.424 0.000 2.346 224 V HA -0.199 3.922 4.120 0.001 0.000 0.244 224 V C 1.911 177.672 176.094 -0.556 0.000 1.037 224 V CA 1.835 63.780 62.300 -0.591 0.000 1.029 224 V CB -0.453 30.783 31.823 -0.977 0.000 0.663 224 V HN 0.242 nan 8.190 nan 0.000 0.454 225 F N -0.056 119.803 119.950 -0.152 0.000 2.656 225 F HA 0.519 5.048 4.527 0.003 0.000 0.291 225 F C 1.671 177.489 175.800 0.031 0.000 1.122 225 F CA 0.533 58.510 58.000 -0.038 0.000 1.427 225 F CB -0.587 38.392 39.000 -0.035 0.000 1.125 225 F HN 0.286 nan 8.300 nan 0.000 0.583 226 G N 0.827 109.723 108.800 0.161 0.000 2.562 226 G HA2 -0.339 3.622 3.960 0.001 0.000 0.250 226 G HA3 -0.339 3.622 3.960 0.001 0.000 0.250 226 G C 0.537 175.558 174.900 0.203 0.000 1.269 226 G CA 0.299 45.485 45.100 0.144 0.000 0.919 226 G HN 0.156 nan 8.290 nan 0.000 0.574 227 D N 0.210 120.699 120.400 0.149 0.000 2.182 227 D HA -0.079 4.562 4.640 0.001 0.000 0.201 227 D C 2.211 178.592 176.300 0.136 0.000 0.986 227 D CA 1.549 55.628 54.000 0.132 0.000 0.847 227 D CB -0.184 40.672 40.800 0.094 0.000 0.942 227 D HN 0.584 nan 8.370 nan 0.000 0.467 228 K N -0.509 119.985 120.400 0.156 0.000 2.113 228 K HA -0.209 4.112 4.320 0.001 0.000 0.208 228 K C 1.973 178.675 176.600 0.169 0.000 1.047 228 K CA 0.986 57.361 56.287 0.145 0.000 0.928 228 K CB -0.182 32.416 32.500 0.163 0.000 0.716 228 K HN 0.156 nan 8.250 nan 0.000 0.446 229 F N 0.927 120.921 119.950 0.074 0.000 2.123 229 F HA -0.070 4.457 4.527 0.001 0.000 0.289 229 F C 2.400 178.289 175.800 0.148 0.000 1.099 229 F CA 1.647 59.678 58.000 0.052 0.000 1.234 229 F CB -0.698 38.296 39.000 -0.010 0.000 1.034 229 F HN 0.090 nan 8.300 nan 0.000 0.479 230 S N -0.419 115.261 115.700 -0.033 0.000 2.423 230 S HA -0.120 4.351 4.470 0.001 0.000 0.231 230 S C 1.662 176.310 174.600 0.080 0.000 1.014 230 S CA 0.991 59.159 58.200 -0.054 0.000 0.965 230 S CB -0.634 62.691 63.200 0.208 0.000 0.785 230 S HN 0.463 nan 8.310 nan 0.000 0.495 231 E N 1.543 121.776 120.200 0.056 0.000 2.338 231 E HA -0.062 4.289 4.350 0.001 0.000 0.197 231 E C 0.891 177.492 176.600 0.002 0.000 1.007 231 E CA 0.708 57.135 56.400 0.045 0.000 0.849 231 E CB -0.357 29.365 29.700 0.036 0.000 0.774 231 E HN 0.590 nan 8.360 nan 0.000 0.506 232 D N -0.796 119.574 120.400 -0.050 0.000 2.347 232 D HA -0.053 4.588 4.640 0.001 0.000 0.215 232 D C 0.788 176.873 176.300 -0.359 0.000 0.976 232 D CA 0.554 54.439 54.000 -0.191 0.000 0.884 232 D CB -0.032 40.636 40.800 -0.220 0.000 0.915 232 D HN 0.203 nan 8.370 nan 0.000 0.526 233 F N -0.372 119.612 119.950 0.057 0.000 2.767 233 F HA 0.220 4.748 4.527 0.002 0.000 0.323 233 F C 1.021 176.878 175.800 0.095 0.000 1.091 233 F CA -0.630 57.455 58.000 0.142 0.000 1.192 233 F CB 0.487 39.646 39.000 0.264 0.000 1.056 233 F HN -0.339 nan 8.300 nan 0.000 0.571 234 R N 2.117 122.727 120.500 0.183 0.000 2.389 234 R HA 0.427 4.768 4.340 0.001 0.000 0.295 234 R C -0.905 175.386 176.300 -0.016 0.000 1.075 234 R CA 0.026 56.180 56.100 0.089 0.000 1.005 234 R CB 0.287 30.623 30.300 0.061 0.000 0.987 234 R HN 0.151 nan 8.270 nan 0.000 0.452 235 I N 3.927 124.431 120.570 -0.110 0.000 2.362 235 I HA 0.202 4.373 4.170 0.001 0.000 0.289 235 I C -0.264 175.542 176.117 -0.518 0.000 0.994 235 I CA -0.769 60.352 61.300 -0.298 0.000 1.158 235 I CB 1.840 39.626 38.000 -0.357 0.000 1.315 235 I HN 0.547 nan 8.210 nan 0.000 0.451 236 Q N 5.018 124.533 119.800 -0.476 0.000 2.235 236 Q HA 0.606 4.947 4.340 0.001 0.000 0.256 236 Q C -1.594 174.065 176.000 -0.569 0.000 0.951 236 Q CA -0.226 55.312 55.803 -0.442 0.000 0.890 236 Q CB 1.333 29.928 28.738 -0.239 0.000 1.279 236 Q HN 0.397 nan 8.270 nan 0.000 0.444 237 F N 1.067 120.998 119.950 -0.031 0.000 2.522 237 F HA 0.475 5.003 4.527 0.002 0.000 0.324 237 F C 0.012 175.794 175.800 -0.031 0.000 1.077 237 F CA -0.895 57.089 58.000 -0.026 0.000 0.944 237 F CB 1.532 40.524 39.000 -0.012 0.000 1.175 237 F HN 0.304 nan 8.300 nan 0.000 0.468 238 K N 1.637 122.150 120.400 0.188 0.000 2.263 238 K HA 0.441 4.761 4.320 0.001 0.000 0.272 238 K C -1.110 175.549 176.600 0.097 0.000 1.033 238 K CA -0.247 56.102 56.287 0.105 0.000 0.884 238 K CB 0.781 33.318 32.500 0.062 0.000 1.107 238 K HN 0.735 nan 8.250 nan 0.000 0.460 239 T N 2.953 117.545 114.554 0.064 0.000 2.749 239 T HA 0.209 4.559 4.350 0.001 0.000 0.287 239 T C -0.495 174.213 174.700 0.014 0.000 0.970 239 T CA -0.424 61.688 62.100 0.020 0.000 0.980 239 T CB 1.405 70.273 68.868 -0.001 0.000 0.924 239 T HN 0.428 nan 8.240 nan 0.000 0.456 240 T N 4.109 118.669 114.554 0.011 0.000 2.771 240 T HA 0.576 4.927 4.350 0.001 0.000 0.281 240 T C -0.073 174.641 174.700 0.024 0.000 0.982 240 T CA -0.448 61.663 62.100 0.019 0.000 0.978 240 T CB 0.301 69.181 68.868 0.021 0.000 0.930 240 T HN 0.411 nan 8.240 nan 0.000 0.447 241 I N 3.633 124.226 120.570 0.038 0.000 2.411 241 I HA 0.418 4.588 4.170 0.001 0.000 0.284 241 I C -0.085 176.114 176.117 0.137 0.000 1.012 241 I CA -0.588 60.754 61.300 0.070 0.000 1.119 241 I CB 1.378 39.383 38.000 0.008 0.000 1.261 241 I HN 0.291 nan 8.210 nan 0.000 0.448 242 K N 3.730 124.235 120.400 0.175 0.000 2.378 242 K HA 0.333 4.654 4.320 0.001 0.000 0.252 242 K C -1.083 175.592 176.600 0.126 0.000 0.931 242 K CA -1.001 55.373 56.287 0.145 0.000 0.794 242 K CB 1.892 34.425 32.500 0.056 0.000 1.181 242 K HN 0.362 nan 8.250 nan 0.000 0.425 243 D N 1.907 122.304 120.400 -0.005 0.000 2.382 243 D HA -0.043 4.598 4.640 0.001 0.000 0.259 243 D C 1.005 177.170 176.300 -0.225 0.000 1.224 243 D CA 0.272 54.018 54.000 -0.422 0.000 0.894 243 D CB 1.142 41.716 40.800 -0.377 0.000 1.127 243 D HN 0.648 nan 8.370 nan 0.000 0.487 244 T N 1.463 115.877 114.554 -0.232 0.000 2.803 244 T HA -0.183 4.168 4.350 0.001 0.000 0.269 244 T C 1.648 176.277 174.700 -0.117 0.000 1.052 244 T CA 1.090 63.112 62.100 -0.130 0.000 1.136 244 T CB -0.092 68.712 68.868 -0.107 0.000 0.864 244 T HN 0.337 nan 8.240 nan 0.000 0.467 245 A N 1.154 123.880 122.820 -0.157 0.000 2.169 245 A HA 0.287 4.607 4.320 0.001 0.000 0.212 245 A C 1.084 178.615 177.584 -0.088 0.000 1.153 245 A CA 0.226 52.195 52.037 -0.113 0.000 0.756 245 A CB -0.207 18.721 19.000 -0.120 0.000 0.813 245 A HN 0.502 nan 8.150 nan 0.000 0.471 246 N N -1.084 117.558 118.700 -0.096 0.000 2.571 246 N HA 0.346 5.087 4.740 0.001 0.000 0.286 246 N C -0.627 174.863 175.510 -0.034 0.000 1.138 246 N CA 0.540 53.557 53.050 -0.054 0.000 0.859 246 N CB 1.099 39.560 38.487 -0.042 0.000 1.414 246 N HN 0.098 nan 8.380 nan 0.000 0.529 247 D N 1.062 121.450 120.400 -0.021 0.000 2.352 247 D HA 0.136 4.777 4.640 0.001 0.000 0.236 247 D C 1.072 177.375 176.300 0.004 0.000 1.148 247 D CA 0.639 54.635 54.000 -0.007 0.000 0.844 247 D CB -0.986 nan 40.800 nan 0.000 0.933 247 D HN 0.712 nan 8.370 nan 0.000 0.507 248 N N -0.075 118.629 118.700 0.007 0.000 2.294 248 N HA 0.097 4.838 4.740 0.001 0.000 0.186 248 N C 0.793 176.319 175.510 0.027 0.000 1.107 248 N CA 0.331 53.390 53.050 0.015 0.000 0.884 248 N CB 0.274 38.767 38.487 0.010 0.000 1.030 248 N HN 0.273 nan 8.380 nan 0.000 0.482 249 D N 1.027 121.449 120.400 0.036 0.000 2.470 249 D HA 0.245 4.885 4.640 0.001 0.000 0.226 249 D C -0.897 175.457 176.300 0.091 0.000 1.196 249 D CA -0.169 53.873 54.000 0.071 0.000 0.979 249 D CB -0.598 40.260 40.800 0.097 0.000 1.059 249 D HN 0.551 nan 8.370 nan 0.000 0.515 250 I N 1.940 122.551 120.570 0.067 0.000 2.498 250 I HA 0.386 4.557 4.170 0.001 0.000 0.290 250 I C -1.002 175.143 176.117 0.047 0.000 1.032 250 I CA -0.239 61.097 61.300 0.061 0.000 1.073 250 I CB 1.956 39.980 38.000 0.041 0.000 1.251 250 I HN 0.024 nan 8.210 nan 0.000 0.426 251 T N 6.051 120.630 114.554 0.042 0.000 2.886 251 T HA 0.550 4.901 4.350 0.001 0.000 0.292 251 T C -1.107 173.602 174.700 0.015 0.000 1.012 251 T CA -0.442 61.669 62.100 0.018 0.000 0.982 251 T CB 1.995 70.861 68.868 -0.005 0.000 1.018 251 T HN 0.262 nan 8.240 nan 0.000 0.451 252 V N 3.457 123.379 119.914 0.012 0.000 2.540 252 V HA 0.554 4.675 4.120 0.001 0.000 0.302 252 V C -0.309 175.791 176.094 0.011 0.000 1.035 252 V CA -0.800 61.509 62.300 0.014 0.000 0.873 252 V CB 1.934 33.768 31.823 0.018 0.000 0.992 252 V HN 0.712 nan 8.190 nan 0.000 0.428 253 K N 2.754 123.162 120.400 0.014 0.000 2.318 253 K HA 0.583 4.904 4.320 0.001 0.000 0.249 253 K C -0.218 176.399 176.600 0.030 0.000 0.942 253 K CA -0.706 55.591 56.287 0.016 0.000 0.808 253 K CB 2.268 34.774 32.500 0.010 0.000 1.189 253 K HN 0.543 nan 8.250 nan 0.000 0.428 254 E N 1.005 121.221 120.200 0.027 0.000 2.583 254 E HA -0.019 4.332 4.350 0.001 0.000 0.213 254 E C 0.178 176.798 176.600 0.033 0.000 0.989 254 E CA 0.177 56.594 56.400 0.028 0.000 0.991 254 E CB 0.452 30.158 29.700 0.009 0.000 1.040 254 E HN 0.545 nan 8.360 nan 0.000 0.481 255 N N 0.456 119.181 118.700 0.042 0.000 2.205 255 N HA -0.011 4.730 4.740 0.001 0.000 0.201 255 N C 0.210 175.762 175.510 0.069 0.000 1.128 255 N CA -0.029 53.046 53.050 0.042 0.000 0.867 255 N CB 0.229 38.734 38.487 0.030 0.000 0.996 255 N HN 0.022 nan 8.380 nan 0.000 0.503 256 E N 0.707 120.976 120.200 0.114 0.000 2.331 256 E HA 0.366 4.717 4.350 0.001 0.000 0.272 256 E C -0.270 176.485 176.600 0.258 0.000 1.036 256 E CA -0.278 56.234 56.400 0.186 0.000 0.864 256 E CB 1.014 30.837 29.700 0.204 0.000 1.035 256 E HN 0.430 nan 8.360 nan 0.000 0.408 257 S N 1.832 117.671 115.700 0.232 0.000 2.625 257 S HA 0.611 5.082 4.470 0.001 0.000 0.271 257 S C -1.221 173.484 174.600 0.175 0.000 1.161 257 S CA -1.017 57.243 58.200 0.099 0.000 0.820 257 S CB 2.598 65.797 63.200 -0.002 0.000 1.137 257 S HN 0.476 nan 8.310 nan 0.000 0.470 258 D N -1.111 119.332 120.400 0.072 0.000 2.665 258 D HA 0.483 5.124 4.640 0.001 0.000 0.287 258 D C -0.139 176.166 176.300 0.008 0.000 1.266 258 D CA 0.037 54.089 54.000 0.086 0.000 0.830 258 D CB 1.981 42.897 40.800 0.195 0.000 1.356 258 D HN 0.628 nan 8.370 nan 0.000 0.437 259 S N -0.562 115.104 115.700 -0.057 0.000 2.578 259 S HA 0.264 4.735 4.470 0.001 0.000 0.231 259 S C 0.416 174.987 174.600 -0.049 0.000 0.994 259 S CA -0.162 57.983 58.200 -0.092 0.000 0.956 259 S CB 0.195 63.081 63.200 -0.522 0.000 0.870 259 S HN 0.452 nan 8.310 nan 0.000 0.494 260 K N 0.701 121.091 120.400 -0.017 0.000 2.579 260 K HA 0.509 4.830 4.320 0.001 0.000 0.284 260 K C -1.878 174.762 176.600 0.066 0.000 0.990 260 K CA -0.802 55.492 56.287 0.012 0.000 0.880 260 K CB 0.526 32.992 32.500 -0.057 0.000 1.488 260 K HN 0.194 nan 8.250 nan 0.000 0.425 261 L N 1.503 122.765 121.223 0.065 0.000 2.325 261 L HA 0.379 4.720 4.340 0.001 0.000 0.278 261 L C -0.031 176.882 176.870 0.072 0.000 1.023 261 L CA -1.041 53.851 54.840 0.088 0.000 0.811 261 L CB 1.848 43.949 42.059 0.070 0.000 1.249 261 L HN 0.428 nan 8.230 nan 0.000 0.431 262 Q N 1.582 121.431 119.800 0.082 0.000 2.278 262 Q HA 0.197 4.538 4.340 0.001 0.000 0.257 262 Q C -0.700 175.368 176.000 0.112 0.000 0.928 262 Q CA -0.270 55.610 55.803 0.128 0.000 0.932 262 Q CB 2.283 31.153 28.738 0.219 0.000 1.221 262 Q HN 0.615 nan 8.270 nan 0.000 0.434 263 C N 5.835 125.212 119.300 0.129 0.000 2.200 263 C HA 0.280 4.741 4.460 0.001 0.000 0.328 263 C C 0.214 175.248 174.990 0.075 0.000 1.148 263 C CA -0.398 58.643 59.018 0.038 0.000 1.624 263 C CB -1.192 26.524 27.740 -0.040 0.000 2.167 263 C HN 0.697 nan 8.230 nan 0.000 0.484 264 H N 4.801 123.814 119.070 -0.096 0.000 2.803 264 H HA 0.289 4.846 4.556 0.001 0.000 0.330 264 H C -0.150 175.093 175.328 -0.142 0.000 1.057 264 H CA 0.094 56.084 56.048 -0.097 0.000 1.458 264 H CB 0.806 30.525 29.762 -0.071 0.000 1.470 264 H HN 0.587 nan 8.280 nan 0.000 0.560 265 I N 3.336 123.873 120.570 -0.055 0.000 2.382 265 I HA 0.124 4.295 4.170 0.001 0.000 0.286 265 I C 0.172 176.223 176.117 -0.109 0.000 1.002 265 I CA -0.318 60.914 61.300 -0.114 0.000 1.135 265 I CB 1.351 39.257 38.000 -0.156 0.000 1.288 265 I HN 0.569 nan 8.210 nan 0.000 0.448 266 S N 3.305 118.951 115.700 -0.090 0.000 2.801 266 S HA 0.543 5.014 4.470 0.001 0.000 0.312 266 S C 1.137 175.685 174.600 -0.085 0.000 1.112 266 S CA -0.171 57.970 58.200 -0.098 0.000 0.943 266 S CB 1.229 64.385 63.200 -0.072 0.000 1.269 266 S HN 0.675 nan 8.310 nan 0.000 0.558 267 G N 0.264 109.018 108.800 -0.076 0.000 2.509 267 G HA2 -0.047 3.914 3.960 0.001 0.000 0.218 267 G HA3 -0.047 3.914 3.960 0.001 0.000 0.218 267 G C 1.204 176.074 174.900 -0.050 0.000 1.124 267 G CA 1.203 46.267 45.100 -0.061 0.000 0.776 267 G HN 0.967 nan 8.290 nan 0.000 0.547 268 T N -2.050 112.477 114.554 -0.044 0.000 3.067 268 T HA 0.089 4.440 4.350 0.001 0.000 0.257 268 T C 1.102 175.784 174.700 -0.031 0.000 1.105 268 T CA 0.486 62.568 62.100 -0.030 0.000 1.104 268 T CB -0.074 68.783 68.868 -0.019 0.000 0.925 268 T HN 0.020 nan 8.240 nan 0.000 0.498 269 T N 3.545 118.067 114.554 -0.053 0.000 2.779 269 T HA 0.294 4.645 4.350 0.001 0.000 0.296 269 T C 0.542 175.178 174.700 -0.107 0.000 0.938 269 T CA -0.565 61.497 62.100 -0.064 0.000 1.119 269 T CB 0.721 69.533 68.868 -0.093 0.000 0.891 269 T HN 0.271 nan 8.240 nan 0.000 0.526 270 N N 1.338 119.970 118.700 -0.113 0.000 2.297 270 N HA 0.217 4.958 4.740 0.001 0.000 0.208 270 N C -0.425 174.679 175.510 -0.677 0.000 1.176 270 N CA 0.291 53.131 53.050 -0.349 0.000 0.882 270 N CB 0.705 38.997 38.487 -0.325 0.000 1.134 270 N HN 0.428 nan 8.380 nan 0.000 0.489 274 N N 0.203 118.933 118.700 0.050 0.000 2.061 274 N HA -0.135 4.606 4.740 0.001 0.000 0.193 274 N C 1.610 177.106 175.510 -0.022 0.000 1.030 274 N CA 1.531 54.595 53.050 0.024 0.000 0.856 274 N CB -0.211 38.310 38.487 0.056 0.000 1.023 274 N HN 0.398 nan 8.380 nan 0.000 0.424 275 G N 0.901 109.677 108.800 -0.041 0.000 2.421 275 G HA2 -0.083 3.878 3.960 0.001 0.000 0.217 275 G HA3 -0.083 3.878 3.960 0.001 0.000 0.217 275 G C 1.497 176.335 174.900 -0.104 0.000 1.143 275 G CA 0.149 45.207 45.100 -0.070 0.000 0.784 275 G HN 0.115 nan 8.290 nan 0.000 0.541 276 L N -0.136 121.045 121.223 -0.071 0.000 2.072 276 L HA 0.069 4.410 4.340 0.001 0.000 0.205 276 L C 2.850 179.656 176.870 -0.106 0.000 1.079 276 L CA 0.471 55.266 54.840 -0.074 0.000 0.752 276 L CB -0.327 41.717 42.059 -0.024 0.000 0.906 276 L HN 0.179 nan 8.230 nan 0.000 0.436 277 L N -0.445 120.730 121.223 -0.080 0.000 2.046 277 L HA -0.212 4.129 4.340 0.001 0.000 0.208 277 L C 2.501 179.298 176.870 -0.122 0.000 1.077 277 L CA 1.360 56.154 54.840 -0.077 0.000 0.747 277 L CB -0.477 41.554 42.059 -0.047 0.000 0.896 277 L HN 0.287 nan 8.230 nan 0.000 0.432 278 E N -0.013 120.100 120.200 -0.145 0.000 2.110 278 E HA -0.171 4.180 4.350 0.001 0.000 0.193 278 E C 2.162 178.543 176.600 -0.365 0.000 0.988 278 E CA 1.004 57.299 56.400 -0.175 0.000 0.804 278 E CB -0.287 29.348 29.700 -0.109 0.000 0.745 278 E HN 0.555 nan 8.360 nan 0.000 0.458 279 G N 0.743 109.190 108.800 -0.588 0.000 2.509 279 G HA2 -0.176 3.785 3.960 0.001 0.000 0.218 279 G HA3 -0.176 3.785 3.960 0.001 0.000 0.218 279 G C 1.430 176.106 174.900 -0.374 0.000 1.124 279 G CA 0.224 44.822 45.100 -0.837 0.000 0.776 279 G HN 0.110 nan 8.290 nan 0.000 0.547 280 L N -0.158 120.913 121.223 -0.254 0.000 2.446 280 L HA 0.195 4.536 4.340 0.001 0.000 0.219 280 L C 0.282 177.040 176.870 -0.186 0.000 1.116 280 L CA 0.016 54.725 54.840 -0.218 0.000 0.844 280 L CB -0.135 41.843 42.059 -0.137 0.000 0.970 280 L HN 0.057 nan 8.230 nan 0.000 0.457 281 N N 0.924 119.535 118.700 -0.147 0.000 2.370 281 N HA 0.403 5.144 4.740 0.001 0.000 0.303 281 N C -0.719 174.752 175.510 -0.065 0.000 1.103 281 N CA -0.333 52.660 53.050 -0.094 0.000 0.848 281 N CB 2.013 40.460 38.487 -0.066 0.000 1.235 281 N HN 0.130 nan 8.380 nan 0.000 0.496 282 E N -0.483 119.694 120.200 -0.038 0.000 2.423 282 E HA 0.507 4.858 4.350 0.001 0.000 0.280 282 E C -1.390 175.213 176.600 0.005 0.000 1.030 282 E CA -0.742 55.654 56.400 -0.008 0.000 0.812 282 E CB 1.840 31.537 29.700 -0.005 0.000 1.313 282 E HN 0.283 nan 8.360 nan 0.000 0.456 294 N N 0.348 119.081 118.700 0.056 0.000 2.513 294 N HA 0.764 5.505 4.740 0.001 0.000 0.274 294 N C 0.097 175.646 175.510 0.065 0.000 1.189 294 N CA 1.101 54.199 53.050 0.081 0.000 0.975 294 N CB 1.424 39.946 38.487 0.058 0.000 1.157 294 N HN 1.243 nan 8.380 nan 0.000 0.465 295 S N 0.747 116.506 115.700 0.097 0.000 2.607 295 S HA 0.571 5.042 4.470 0.001 0.000 0.273 295 S C -0.879 173.700 174.600 -0.035 0.000 1.148 295 S CA -0.755 57.416 58.200 -0.048 0.000 0.833 295 S CB 0.728 nan 63.200 nan 0.000 1.130 295 S HN 0.307 nan 8.310 nan 0.000 0.470 296 I N 2.402 122.903 120.570 -0.114 0.000 2.396 296 I HA 0.279 4.450 4.170 0.001 0.000 0.289 296 I C -0.963 175.041 176.117 -0.188 0.000 1.056 296 I CA -0.179 61.085 61.300 -0.060 0.000 1.365 296 I CB -0.548 37.424 38.000 -0.046 0.000 1.407 296 I HN 0.545 nan 8.210 nan 0.000 0.509 297 Y N 3.579 123.874 120.300 -0.009 0.000 2.360 297 Y HA 0.279 4.830 4.550 0.001 0.000 0.337 297 Y C 0.859 176.751 175.900 -0.014 0.000 1.039 297 Y CA -0.643 57.450 58.100 -0.010 0.000 1.109 297 Y CB 1.725 40.179 38.460 -0.010 0.000 1.201 297 Y HN 0.583 nan 8.280 nan 0.000 0.458 298 S N 1.996 117.758 115.700 0.103 0.000 2.523 298 S HA 0.652 5.123 4.470 0.001 0.000 0.275 298 S C -0.821 173.821 174.600 0.070 0.000 1.281 298 S CA -0.672 57.563 58.200 0.060 0.000 1.050 298 S CB 0.756 63.970 63.200 0.023 0.000 0.937 298 S HN 0.374 nan 8.310 nan 0.000 0.492 299 V N 3.419 123.351 119.914 0.031 0.000 2.407 299 V HA 0.488 4.609 4.120 0.001 0.000 0.291 299 V C -0.374 175.700 176.094 -0.034 0.000 1.018 299 V CA -0.538 61.764 62.300 0.002 0.000 0.842 299 V CB 1.114 32.929 31.823 -0.013 0.000 0.996 299 V HN 0.991 nan 8.190 nan 0.000 0.426 300 E N 3.938 124.117 120.200 -0.036 0.000 2.216 300 E HA 0.439 4.790 4.350 0.001 0.000 0.260 300 E C -1.017 175.546 176.600 -0.061 0.000 0.880 300 E CA -0.712 55.659 56.400 -0.048 0.000 0.765 300 E CB 2.380 32.068 29.700 -0.020 0.000 1.174 300 E HN 0.551 nan 8.360 nan 0.000 0.417 301 K N 2.772 123.101 120.400 -0.118 0.000 2.156 301 K HA 0.399 4.720 4.320 0.001 0.000 0.271 301 K C -0.269 176.332 176.600 0.001 0.000 0.995 301 K CA -0.766 55.439 56.287 -0.137 0.000 0.890 301 K CB 1.182 33.381 32.500 -0.501 0.000 1.073 301 K HN 0.076 nan 8.250 nan 0.000 0.454 302 K N 2.384 122.853 120.400 0.115 0.000 2.385 302 K HA 0.450 4.771 4.320 0.001 0.000 0.248 302 K C -0.184 176.580 176.600 0.274 0.000 0.955 302 K CA -0.741 55.645 56.287 0.166 0.000 0.816 302 K CB 1.893 34.456 32.500 0.105 0.000 1.250 302 K HN 0.516 nan 8.250 nan 0.000 0.434 303 I N 1.886 122.603 120.570 0.245 0.000 2.416 303 I HA -0.021 4.150 4.170 0.001 0.000 0.288 303 I C 1.335 177.488 176.117 0.059 0.000 1.051 303 I CA 0.265 61.656 61.300 0.152 0.000 1.375 303 I CB 1.060 39.149 38.000 0.148 0.000 1.407 303 I HN 0.672 nan 8.210 nan 0.000 0.516 304 S N 5.795 121.401 115.700 -0.158 0.000 2.540 304 S HA 0.242 4.713 4.470 0.001 0.000 0.222 304 S C 0.571 174.566 174.600 -1.009 0.000 1.008 304 S CA -0.360 57.586 58.200 -0.424 0.000 0.939 304 S CB 0.448 63.512 63.200 -0.227 0.000 0.865 304 S HN 0.666 nan 8.310 nan 0.000 0.499 305 R N 0.827 120.937 120.500 -0.651 0.000 2.523 305 R HA 0.445 4.786 4.340 0.001 0.000 0.278 305 R C -2.177 174.062 176.300 -0.102 0.000 1.150 305 R CA -0.410 55.395 56.100 -0.491 0.000 0.987 305 R CB 1.194 31.305 30.300 -0.315 0.000 1.232 305 R HN 0.331 nan 8.270 nan 0.000 0.424 306 L N 6.098 127.425 121.223 0.173 0.000 2.322 306 L HA 0.592 4.933 4.340 0.001 0.000 0.279 306 L C -1.918 175.014 176.870 0.103 0.000 1.036 306 L CA -1.942 53.005 54.840 0.177 0.000 0.807 306 L CB 2.105 44.322 42.059 0.263 0.000 1.226 306 L HN 0.413 nan 8.230 nan 0.000 0.433 307 P HA 0.169 nan 4.420 nan 0.000 0.281 307 P C -0.493 176.834 177.300 0.045 0.000 1.264 307 P CA -0.763 62.362 63.100 0.041 0.000 0.824 307 P CB 0.984 32.711 31.700 0.045 0.000 1.092 308 K N 0.370 120.689 120.400 -0.134 0.000 2.148 308 K HA 0.003 4.324 4.320 0.001 0.000 0.204 308 K C -0.198 176.153 176.600 -0.414 0.000 1.050 308 K CA 1.170 57.268 56.287 -0.316 0.000 0.942 308 K CB -0.389 31.836 32.500 -0.458 0.000 0.724 308 K HN 0.233 nan 8.250 nan 0.000 0.446 309 F N 1.506 121.384 119.950 -0.120 0.000 2.426 309 F HA 0.372 4.898 4.527 -0.001 0.000 0.348 309 F C -0.690 175.114 175.800 0.006 0.000 1.124 309 F CA -1.434 56.508 58.000 -0.096 0.000 1.008 309 F CB 1.729 40.452 39.000 -0.462 0.000 1.139 309 F HN -0.121 nan 8.300 nan 0.000 0.452 310 L N 3.746 125.091 121.223 0.204 0.000 2.298 310 L HA 0.591 4.931 4.340 0.001 0.000 0.284 310 L C -0.356 176.605 176.870 0.152 0.000 1.013 310 L CA 0.056 54.899 54.840 0.005 0.000 0.824 310 L CB 1.262 42.952 42.059 -0.616 0.000 1.221 310 L HN 0.520 nan 8.230 nan 0.000 0.418 311 T N 4.394 119.057 114.554 0.182 0.000 2.799 311 T HA 0.597 4.948 4.350 0.001 0.000 0.286 311 T C -0.496 174.231 174.700 0.045 0.000 0.973 311 T CA -0.362 61.809 62.100 0.118 0.000 1.035 311 T CB 1.342 70.249 68.868 0.066 0.000 0.932 311 T HN 0.320 nan 8.240 nan 0.000 0.469 312 V N 3.708 123.648 119.914 0.045 0.000 2.448 312 V HA 0.432 4.553 4.120 0.001 0.000 0.295 312 V C -0.230 175.878 176.094 0.023 0.000 1.025 312 V CA -0.868 61.471 62.300 0.065 0.000 0.859 312 V CB 1.704 33.619 31.823 0.154 0.000 0.988 312 V HN 0.751 nan 8.190 nan 0.000 0.431 313 Q N 3.806 123.637 119.800 0.051 0.000 2.340 313 Q HA 0.385 4.726 4.340 0.001 0.000 0.259 313 Q C -1.366 174.762 176.000 0.213 0.000 0.964 313 Q CA -0.319 55.518 55.803 0.057 0.000 0.900 313 Q CB 0.777 29.524 28.738 0.015 0.000 1.228 313 Q HN 0.579 nan 8.270 nan 0.000 0.449 314 Y N 3.160 123.432 120.300 -0.047 0.000 2.436 314 Y HA 0.145 4.696 4.550 0.002 0.000 0.336 314 Y C 0.068 175.928 175.900 -0.065 0.000 1.049 314 Y CA -0.843 57.233 58.100 -0.041 0.000 1.294 314 Y CB 0.808 39.232 38.460 -0.060 0.000 1.179 314 Y HN 0.372 nan 8.280 nan 0.000 0.520 315 V N 7.279 127.230 119.914 0.061 0.000 2.302 315 V HA 0.123 4.244 4.120 0.001 0.000 0.244 315 V C 1.176 177.255 176.094 -0.024 0.000 1.160 315 V CA 0.294 62.597 62.300 0.005 0.000 1.127 315 V CB -0.405 31.394 31.823 -0.039 0.000 1.253 315 V HN 0.766 nan 8.190 nan 0.000 0.496 316 R N 1.951 122.395 120.500 -0.094 0.000 2.175 316 R HA 0.221 4.562 4.340 0.001 0.000 0.202 316 R C 0.094 176.406 176.300 0.021 0.000 1.018 316 R CA 0.332 56.358 56.100 -0.124 0.000 1.029 316 R CB 0.293 30.406 30.300 -0.312 0.000 0.959 316 R HN 0.460 nan 8.270 nan 0.000 0.480 317 F N 1.495 121.542 119.950 0.161 0.000 2.412 317 F HA 0.280 4.808 4.527 0.001 0.000 0.348 317 F C 0.137 176.093 175.800 0.259 0.000 1.102 317 F CA -1.102 56.983 58.000 0.142 0.000 1.196 317 F CB 0.484 39.514 39.000 0.050 0.000 1.144 317 F HN -0.107 nan 8.300 nan 0.000 0.541 318 F N 0.635 120.731 119.950 0.242 0.000 2.686 318 F HA 0.408 4.936 4.527 0.001 0.000 0.311 318 F C -1.680 174.233 175.800 0.188 0.000 1.128 318 F CA -2.049 56.057 58.000 0.176 0.000 0.946 318 F CB 1.137 40.199 39.000 0.104 0.000 1.336 318 F HN 0.500 nan 8.300 nan 0.000 0.457 319 W N 4.687 126.054 121.300 0.112 0.000 2.387 319 W HA 0.351 5.011 4.660 0.001 0.000 0.310 319 W C -0.635 175.947 176.519 0.105 0.000 1.181 319 W CA -0.664 56.679 57.345 -0.003 0.000 1.333 319 W CB 1.272 30.754 29.460 0.038 0.000 1.286 319 W HN 0.770 nan 8.180 nan 0.000 0.455 320 K N 4.489 124.610 120.400 -0.466 0.000 2.383 320 K HA 0.161 4.482 4.320 0.001 0.000 0.286 320 K C 1.499 178.002 176.600 -0.161 0.000 1.051 320 K CA 0.339 56.529 56.287 -0.162 0.000 0.974 320 K CB 0.985 33.298 32.500 -0.313 0.000 0.968 320 K HN 0.669 nan 8.250 nan 0.000 0.475 321 R N 3.055 123.617 120.500 0.103 0.000 2.066 321 R HA -0.124 4.217 4.340 0.001 0.000 0.232 321 R C 2.557 178.888 176.300 0.052 0.000 1.131 321 R CA 2.227 58.407 56.100 0.134 0.000 0.955 321 R CB -1.924 28.466 30.300 0.150 0.000 0.851 321 R HN 0.896 nan 8.270 nan 0.000 0.432 322 S N -0.197 115.521 115.700 0.030 0.000 2.402 322 S HA -0.011 4.460 4.470 0.001 0.000 0.233 322 S C 2.260 176.842 174.600 -0.029 0.000 1.030 322 S CA 2.505 60.710 58.200 0.008 0.000 1.003 322 S CB -0.679 62.529 63.200 0.013 0.000 0.813 322 S HN 0.859 nan 8.310 nan 0.000 0.477 323 T N -0.845 113.652 114.554 -0.094 0.000 3.040 323 T HA 0.380 4.731 4.350 0.001 0.000 0.266 323 T C 0.645 175.231 174.700 -0.190 0.000 1.005 323 T CA 0.358 62.377 62.100 -0.134 0.000 0.906 323 T CB -0.083 68.682 68.868 -0.172 0.000 1.082 323 T HN 0.260 nan 8.240 nan 0.000 0.531 324 N N 1.053 119.627 118.700 -0.210 0.000 2.714 324 N HA -0.137 4.604 4.740 0.001 0.000 0.252 324 N C -0.091 175.003 175.510 -0.694 0.000 1.014 324 N CA 1.393 54.335 53.050 -0.179 0.000 0.735 324 N CB -1.233 37.336 38.487 0.137 0.000 0.924 324 N HN 1.076 nan 8.380 nan 0.000 0.540 325 K N 0.230 119.877 120.400 -1.255 0.000 2.532 325 K HA 0.494 4.815 4.320 0.001 0.000 0.265 325 K C -0.116 175.785 176.600 -1.166 0.000 0.948 325 K CA -0.693 54.936 56.287 -1.096 0.000 0.842 325 K CB 0.955 33.149 32.500 -0.510 0.000 1.392 325 K HN 0.187 nan 8.250 nan 0.000 0.436 326 K N 0.985 120.941 120.400 -0.739 0.000 2.401 326 K HA 0.388 4.709 4.320 0.001 0.000 0.278 326 K C 0.098 176.419 176.600 -0.464 0.000 1.018 326 K CA 0.150 56.166 56.287 -0.452 0.000 0.981 326 K CB 1.110 33.485 32.500 -0.207 0.000 0.933 326 K HN 0.596 nan 8.250 nan 0.000 0.477 327 S N 1.593 116.937 115.700 -0.593 0.000 2.851 327 S HA 0.538 5.008 4.470 0.001 0.000 0.313 327 S C -1.712 172.706 174.600 -0.303 0.000 1.163 327 S CA -0.879 56.975 58.200 -0.578 0.000 0.850 327 S CB 1.357 63.984 63.200 -0.955 0.000 1.245 327 S HN 0.562 nan 8.310 nan 0.000 0.558 328 K N 1.440 121.826 120.400 -0.025 0.000 2.535 328 K HA 0.474 4.795 4.320 0.001 0.000 0.251 328 K C -1.627 175.201 176.600 0.380 0.000 0.942 328 K CA -0.491 55.975 56.287 0.298 0.000 0.798 328 K CB 1.080 33.771 32.500 0.319 0.000 1.267 328 K HN 0.652 nan 8.250 nan 0.000 0.434 329 I N 6.147 126.936 120.570 0.365 0.000 2.396 329 I HA 0.074 4.245 4.170 0.001 0.000 0.289 329 I C 0.936 177.115 176.117 0.104 0.000 1.056 329 I CA -0.205 61.208 61.300 0.188 0.000 1.365 329 I CB 0.805 38.834 38.000 0.049 0.000 1.407 329 I HN 0.586 nan 8.210 nan 0.000 0.509 330 L N 5.495 126.768 121.223 0.084 0.000 2.585 330 L HA 0.218 4.559 4.340 0.001 0.000 0.226 330 L C 1.295 178.184 176.870 0.033 0.000 1.113 330 L CA -0.180 54.698 54.840 0.064 0.000 0.876 330 L CB -0.307 41.790 42.059 0.063 0.000 1.072 330 L HN 0.577 nan 8.230 nan 0.000 0.468 331 R N 2.537 123.042 120.500 0.009 0.000 2.638 331 R HA -0.087 4.254 4.340 0.001 0.000 0.268 331 R C 0.440 176.727 176.300 -0.022 0.000 1.006 331 R CA 0.188 56.275 56.100 -0.022 0.000 1.088 331 R CB 0.402 30.672 30.300 -0.051 0.000 0.950 331 R HN -0.047 nan 8.270 nan 0.000 0.419 332 K N 3.507 123.879 120.400 -0.046 0.000 2.412 332 K HA 0.104 4.424 4.320 0.001 0.000 0.284 332 K C -1.318 175.219 176.600 -0.105 0.000 1.046 332 K CA -0.199 56.052 56.287 -0.060 0.000 0.999 332 K CB 0.650 33.094 32.500 -0.093 0.000 0.941 332 K HN 0.321 nan 8.250 nan 0.000 0.474 333 V N 5.826 125.719 119.914 -0.035 0.000 2.419 333 V HA 0.133 4.254 4.120 0.001 0.000 0.287 333 V C -0.426 175.696 176.094 0.046 0.000 1.017 333 V CA -1.053 61.202 62.300 -0.075 0.000 0.844 333 V CB 1.543 33.253 31.823 -0.189 0.000 1.011 333 V HN 0.525 nan 8.190 nan 0.000 0.429 334 V N 6.445 126.261 119.914 -0.163 0.000 2.521 334 V HA 0.289 4.410 4.120 0.001 0.000 0.286 334 V C 0.040 176.178 176.094 0.072 0.000 1.034 334 V CA 0.027 62.227 62.300 -0.166 0.000 1.045 334 V CB 0.243 31.920 31.823 -0.244 0.000 0.974 334 V HN 0.727 nan 8.190 nan 0.000 0.480 335 F N 5.905 125.906 119.950 0.085 0.000 2.470 335 F HA 0.926 5.453 4.527 -0.000 0.000 0.329 335 F C -2.187 173.613 175.800 -0.001 0.000 1.072 335 F CA -3.049 55.014 58.000 0.105 0.000 0.989 335 F CB 0.484 39.538 39.000 0.090 0.000 1.193 335 F HN 0.303 nan 8.300 nan 0.000 0.481 336 P HA 0.321 nan 4.420 nan 0.000 0.287 336 P C -0.232 177.218 177.300 0.250 0.000 1.270 336 P CA -0.435 62.764 63.100 0.164 0.000 0.844 336 P CB 1.501 33.311 31.700 0.183 0.000 1.068 337 F N -0.475 119.658 119.950 0.305 0.000 2.259 337 F HA 0.039 4.569 4.527 0.005 0.000 0.298 337 F C 1.693 177.706 175.800 0.355 0.000 1.088 337 F CA 1.146 59.352 58.000 0.343 0.000 1.358 337 F CB 0.132 39.285 39.000 0.255 0.000 1.040 337 F HN 0.309 nan 8.300 nan 0.000 0.505 338 Q N 1.009 121.055 119.800 0.410 0.000 2.339 338 Q HA 0.409 4.750 4.340 0.001 0.000 0.268 338 Q C -1.620 174.479 176.000 0.164 0.000 1.027 338 Q CA -0.853 55.102 55.803 0.253 0.000 0.759 338 Q CB 1.545 30.339 28.738 0.095 0.000 1.244 338 Q HN 0.095 nan 8.270 nan 0.000 0.464 339 L N 3.806 125.112 121.223 0.138 0.000 2.295 339 L HA 0.554 4.895 4.340 0.001 0.000 0.285 339 L C -1.331 175.547 176.870 0.013 0.000 1.035 339 L CA 0.054 54.885 54.840 -0.016 0.000 0.806 339 L CB 1.607 43.439 42.059 -0.379 0.000 1.214 339 L HN 0.549 nan 8.230 nan 0.000 0.426 340 D N 3.535 123.927 120.400 -0.015 0.000 2.492 340 D HA 0.302 4.943 4.640 0.001 0.000 0.248 340 D C -0.066 176.231 176.300 -0.006 0.000 1.101 340 D CA -0.265 53.725 54.000 -0.016 0.000 0.840 340 D CB 2.022 42.792 40.800 -0.050 0.000 1.209 340 D HN 0.413 nan 8.370 nan 0.000 0.524 341 V N 1.988 121.917 119.914 0.025 0.000 3.043 341 V HA 0.461 4.582 4.120 0.001 0.000 0.357 341 V C 1.612 177.719 176.094 0.021 0.000 1.372 341 V CA 0.375 62.690 62.300 0.026 0.000 1.214 341 V CB 0.008 31.868 31.823 0.061 0.000 1.224 341 V HN 0.473 nan 8.190 nan 0.000 0.507 342 A N 1.727 124.544 122.820 -0.005 0.000 1.940 342 A HA -0.151 4.170 4.320 0.001 0.000 0.219 342 A C 1.404 178.991 177.584 0.004 0.000 1.176 342 A CA 1.829 53.857 52.037 -0.015 0.000 0.631 342 A CB -0.603 18.377 19.000 -0.033 0.000 0.814 342 A HN 0.879 nan 8.150 nan 0.000 0.446 346 T N -2.553 112.098 114.554 0.161 0.000 2.903 346 T HA 0.156 4.507 4.350 0.001 0.000 0.314 346 T C -1.959 172.806 174.700 0.108 0.000 1.078 346 T CA -0.937 61.233 62.100 0.116 0.000 1.114 346 T CB 0.729 69.659 68.868 0.104 0.000 0.987 346 T HN 0.408 nan 8.240 nan 0.000 0.548 347 P HA -0.097 nan 4.420 nan 0.000 0.216 347 P C 1.445 178.783 177.300 0.064 0.000 1.153 347 P CA 1.219 64.352 63.100 0.055 0.000 0.858 347 P CB 0.078 31.802 31.700 0.040 0.000 0.789 348 E N -2.012 118.236 120.200 0.081 0.000 2.047 348 E HA -0.213 4.138 4.350 0.001 0.000 0.191 348 E C 2.008 178.692 176.600 0.138 0.000 0.987 348 E CA 0.956 57.409 56.400 0.089 0.000 0.799 348 E CB -0.547 29.203 29.700 0.082 0.000 0.752 348 E HN 0.245 nan 8.360 nan 0.000 0.449 349 Y N 0.871 121.176 120.300 0.009 0.000 2.263 349 Y HA -0.055 4.496 4.550 0.002 0.000 0.292 349 Y C 2.075 177.976 175.900 0.003 0.000 1.130 349 Y CA 0.876 58.978 58.100 0.004 0.000 1.179 349 Y CB -0.410 38.052 38.460 0.003 0.000 0.998 349 Y HN -0.015 nan 8.280 nan 0.000 0.532 350 A N 0.335 123.167 122.820 0.021 0.000 1.902 350 A HA -0.130 4.191 4.320 0.001 0.000 0.217 350 A C 2.482 180.019 177.584 -0.078 0.000 1.181 350 A CA 1.973 53.969 52.037 -0.067 0.000 0.623 350 A CB -1.458 17.539 19.000 -0.006 0.000 0.818 350 A HN 0.513 nan 8.150 nan 0.000 0.443 351 A N -0.128 122.676 122.820 -0.027 0.000 1.917 351 A HA -0.236 4.085 4.320 0.001 0.000 0.219 351 A C 1.931 179.490 177.584 -0.042 0.000 1.182 351 A CA 1.858 53.882 52.037 -0.021 0.000 0.633 351 A CB -0.584 18.419 19.000 0.006 0.000 0.819 351 A HN 0.673 nan 8.150 nan 0.000 0.448 352 E N -0.471 119.693 120.200 -0.060 0.000 2.047 352 E HA -0.154 4.197 4.350 0.001 0.000 0.191 352 E C 1.962 178.476 176.600 -0.143 0.000 0.987 352 E CA 1.117 57.472 56.400 -0.075 0.000 0.799 352 E CB -0.100 29.575 29.700 -0.043 0.000 0.752 352 E HN 0.387 nan 8.360 nan 0.000 0.449 353 K N 0.571 120.810 120.400 -0.270 0.000 2.155 353 K HA -0.034 4.287 4.320 0.001 0.000 0.203 353 K C 2.204 178.716 176.600 -0.145 0.000 1.052 353 K CA 0.561 56.680 56.287 -0.279 0.000 0.948 353 K CB -0.314 31.923 32.500 -0.438 0.000 0.728 353 K HN 0.054 nan 8.250 nan 0.000 0.448 354 V N 2.228 122.077 119.914 -0.108 0.000 2.515 354 V HA -0.209 3.912 4.120 0.001 0.000 0.250 354 V C 2.573 178.650 176.094 -0.028 0.000 1.058 354 V CA 1.649 63.915 62.300 -0.058 0.000 1.064 354 V CB -0.435 31.361 31.823 -0.045 0.000 0.675 354 V HN 0.377 nan 8.190 nan 0.000 0.461 355 K N 0.274 120.658 120.400 -0.026 0.000 2.057 355 K HA -0.154 4.166 4.320 0.001 0.000 0.207 355 K C 2.041 178.653 176.600 0.019 0.000 1.049 355 K CA 1.802 58.090 56.287 0.001 0.000 0.931 355 K CB -0.196 32.308 32.500 0.006 0.000 0.714 355 K HN 0.317 nan 8.250 nan 0.000 0.440 356 V N 1.773 121.693 119.914 0.010 0.000 2.295 356 V HA -0.221 3.900 4.120 0.001 0.000 0.246 356 V C 2.661 178.793 176.094 0.064 0.000 1.049 356 V CA 2.115 64.442 62.300 0.046 0.000 1.024 356 V CB -0.713 31.116 31.823 0.010 0.000 0.648 356 V HN 0.448 nan 8.190 nan 0.000 0.447 357 R N 0.149 120.674 120.500 0.042 0.000 2.117 357 R HA -0.236 4.104 4.340 0.001 0.000 0.243 357 R C 1.897 178.263 176.300 0.111 0.000 1.143 357 R CA 2.280 58.439 56.100 0.099 0.000 0.968 357 R CB -0.355 29.963 30.300 0.030 0.000 0.863 357 R HN 0.525 nan 8.270 nan 0.000 0.444 358 D N 0.100 120.533 120.400 0.054 0.000 2.183 358 D HA -0.103 4.538 4.640 0.001 0.000 0.203 358 D C 1.803 178.116 176.300 0.022 0.000 0.969 358 D CA 0.795 54.818 54.000 0.039 0.000 0.842 358 D CB -0.078 40.732 40.800 0.017 0.000 0.957 358 D HN 0.261 nan 8.370 nan 0.000 0.484 359 E N 0.519 120.719 120.200 0.001 0.000 2.072 359 E HA -0.055 4.296 4.350 0.001 0.000 0.191 359 E C 2.443 178.950 176.600 -0.154 0.000 0.985 359 E CA 0.273 56.597 56.400 -0.125 0.000 0.801 359 E CB -0.191 29.441 29.700 -0.114 0.000 0.750 359 E HN 0.358 nan 8.360 nan 0.000 0.452 360 L N 0.254 121.504 121.223 0.046 0.000 2.093 360 L HA -0.112 4.229 4.340 0.001 0.000 0.208 360 L C 2.616 179.662 176.870 0.293 0.000 1.085 360 L CA 0.940 55.878 54.840 0.163 0.000 0.755 360 L CB -0.351 41.757 42.059 0.082 0.000 0.904 360 L HN 0.031 nan 8.230 nan 0.000 0.435 361 R N 0.231 120.916 120.500 0.309 0.000 2.120 361 R HA -0.148 4.193 4.340 0.001 0.000 0.234 361 R C 2.316 178.695 176.300 0.132 0.000 1.123 361 R CA 1.174 57.438 56.100 0.272 0.000 0.975 361 R CB -0.105 30.282 30.300 0.145 0.000 0.866 361 R HN 0.327 nan 8.270 nan 0.000 0.446 362 K N 0.002 120.427 120.400 0.042 0.000 2.097 362 K HA -0.087 4.234 4.320 0.001 0.000 0.205 362 K C 2.014 178.594 176.600 -0.034 0.000 1.050 362 K CA 1.239 57.517 56.287 -0.015 0.000 0.938 362 K CB 0.018 32.477 32.500 -0.067 0.000 0.718 362 K HN 0.016 nan 8.250 nan 0.000 0.442 363 V N 1.546 121.418 119.914 -0.070 0.000 2.307 363 V HA -0.240 3.881 4.120 0.001 0.000 0.245 363 V C 2.301 178.279 176.094 -0.194 0.000 1.045 363 V CA 1.808 64.018 62.300 -0.150 0.000 1.024 363 V CB -0.425 31.181 31.823 -0.360 0.000 0.651 363 V HN 0.403 nan 8.190 nan 0.000 0.449 364 E N 0.410 120.620 120.200 0.017 0.000 2.097 364 E HA -0.329 4.022 4.350 0.001 0.000 0.196 364 E C 2.295 178.861 176.600 -0.057 0.000 1.000 364 E CA 1.973 58.425 56.400 0.086 0.000 0.804 364 E CB -0.097 29.837 29.700 0.390 0.000 0.740 364 E HN 0.592 nan 8.360 nan 0.000 0.454 365 K N 0.345 120.731 120.400 -0.022 0.000 2.062 365 K HA -0.156 4.165 4.320 0.001 0.000 0.205 365 K C 2.295 178.850 176.600 -0.074 0.000 1.051 365 K CA 1.483 57.749 56.287 -0.035 0.000 0.941 365 K CB -0.074 32.424 32.500 -0.004 0.000 0.719 365 K HN -0.032 nan 8.250 nan 0.000 0.440 366 E N 1.102 121.258 120.200 -0.074 0.000 2.153 366 E HA -0.205 4.146 4.350 0.001 0.000 0.194 366 E C 1.841 178.348 176.600 -0.155 0.000 0.988 366 E CA 1.699 58.078 56.400 -0.037 0.000 0.811 366 E CB -0.136 29.603 29.700 0.064 0.000 0.746 366 E HN 0.467 nan 8.360 nan 0.000 0.466 367 K N -0.162 119.917 120.400 -0.534 0.000 2.025 367 K HA -0.131 4.190 4.320 0.001 0.000 0.207 367 K C 2.083 178.391 176.600 -0.486 0.000 1.049 367 K CA 1.610 57.234 56.287 -1.105 0.000 0.933 367 K CB -0.271 31.300 32.500 -1.548 0.000 0.714 367 K HN 0.197 nan 8.250 nan 0.000 0.438 368 N N 1.185 119.709 118.700 -0.292 0.000 2.364 368 N HA -0.146 4.595 4.740 0.001 0.000 0.183 368 N C 1.408 176.867 175.510 -0.085 0.000 1.022 368 N CA 1.060 54.021 53.050 -0.149 0.000 0.883 368 N CB -0.090 38.343 38.487 -0.090 0.000 0.965 368 N HN 0.291 nan 8.380 nan 0.000 0.438 369 E N 0.888 121.047 120.200 -0.068 0.000 2.006 369 E HA -0.002 4.349 4.350 0.001 0.000 0.192 369 E C 1.320 177.925 176.600 0.009 0.000 0.993 369 E CA 1.335 57.725 56.400 -0.016 0.000 0.808 369 E CB -0.417 29.286 29.700 0.005 0.000 0.764 369 E HN 0.442 nan 8.360 nan 0.000 0.449 390 P HA -0.098 nan 4.420 nan 0.000 0.216 390 P C 1.641 178.772 177.300 -0.282 0.000 1.153 390 P CA 1.220 64.350 63.100 0.050 0.000 0.858 390 P CB 0.058 31.924 31.700 0.276 0.000 0.789 391 R N 0.239 120.465 120.500 -0.457 0.000 2.073 391 R HA -0.180 4.161 4.340 0.001 0.000 0.234 391 R C 2.148 178.234 176.300 -0.357 0.000 1.134 391 R CA 1.747 57.358 56.100 -0.816 0.000 0.952 391 R CB -0.497 29.584 30.300 -0.365 0.000 0.850 391 R HN 0.145 nan 8.270 nan 0.000 0.433 392 E N -0.080 120.015 120.200 -0.173 0.000 2.118 392 E HA -0.236 4.115 4.350 0.001 0.000 0.195 392 E C 2.172 178.723 176.600 -0.082 0.000 0.992 392 E CA 1.595 57.939 56.400 -0.093 0.000 0.804 392 E CB 0.087 29.755 29.700 -0.053 0.000 0.741 392 E HN 0.463 nan 8.360 nan 0.000 0.458 393 Q N -0.764 118.990 119.800 -0.075 0.000 2.119 393 Q HA -0.191 4.150 4.340 0.001 0.000 0.201 393 Q C 1.898 177.881 176.000 -0.029 0.000 0.972 393 Q CA 1.389 57.171 55.803 -0.035 0.000 0.847 393 Q CB -0.191 28.549 28.738 0.003 0.000 0.903 393 Q HN 0.403 nan 8.270 nan 0.000 0.433 394 Y N 1.704 121.889 120.300 -0.192 0.000 2.145 394 Y HA -0.234 4.338 4.550 0.037 0.000 0.286 394 Y C 1.695 177.533 175.900 -0.104 0.000 1.145 394 Y CA 1.842 59.855 58.100 -0.146 0.000 1.148 394 Y CB 0.046 38.335 38.460 -0.285 0.000 0.981 394 Y HN 0.056 nan 8.280 nan 0.000 0.507 395 E N -0.747 119.349 120.200 -0.173 0.000 2.106 395 E HA -0.151 4.200 4.350 0.001 0.000 0.192 395 E C 2.107 178.595 176.600 -0.186 0.000 0.984 395 E CA 1.588 57.863 56.400 -0.208 0.000 0.806 395 E CB -0.175 29.493 29.700 -0.053 0.000 0.750 395 E HN 0.434 nan 8.360 nan 0.000 0.458 396 T N 0.747 115.224 114.554 -0.128 0.000 2.746 396 T HA -0.195 4.156 4.350 0.001 0.000 0.267 396 T C 1.850 176.483 174.700 -0.112 0.000 1.039 396 T CA 1.391 63.434 62.100 -0.096 0.000 1.142 396 T CB -0.146 68.686 68.868 -0.061 0.000 0.866 396 T HN 0.025 nan 8.240 nan 0.000 0.444 397 Q N 0.760 120.478 119.800 -0.136 0.000 2.124 397 Q HA -0.049 4.292 4.340 0.001 0.000 0.202 397 Q C 2.192 178.096 176.000 -0.160 0.000 0.977 397 Q CA 1.232 56.962 55.803 -0.121 0.000 0.850 397 Q CB -0.728 27.955 28.738 -0.092 0.000 0.901 397 Q HN 0.365 nan 8.270 nan 0.000 0.429 398 V N 0.469 120.211 119.914 -0.285 0.000 2.295 398 V HA -0.295 3.826 4.120 0.001 0.000 0.246 398 V C 2.246 178.262 176.094 -0.131 0.000 1.049 398 V CA 1.845 63.995 62.300 -0.249 0.000 1.024 398 V CB -1.286 30.311 31.823 -0.375 0.000 0.648 398 V HN 0.501 nan 8.190 nan 0.000 0.447 399 A N -0.329 122.419 122.820 -0.121 0.000 1.908 399 A HA -0.187 4.134 4.320 0.001 0.000 0.218 399 A C 2.220 179.773 177.584 -0.052 0.000 1.181 399 A CA 1.938 53.932 52.037 -0.071 0.000 0.627 399 A CB -0.581 18.380 19.000 -0.064 0.000 0.818 399 A HN 0.505 nan 8.150 nan 0.000 0.445 400 L N -0.332 120.859 121.223 -0.054 0.000 2.046 400 L HA -0.221 4.119 4.340 0.001 0.000 0.208 400 L C 2.330 179.191 176.870 -0.015 0.000 1.077 400 L CA 1.378 56.199 54.840 -0.033 0.000 0.747 400 L CB -0.613 41.428 42.059 -0.029 0.000 0.896 400 L HN 0.359 nan 8.230 nan 0.000 0.432 401 N N -0.408 118.281 118.700 -0.019 0.000 2.142 401 N HA -0.195 4.546 4.740 0.001 0.000 0.186 401 N C 1.768 177.291 175.510 0.022 0.000 1.023 401 N CA 0.992 54.047 53.050 0.009 0.000 0.852 401 N CB -0.158 38.328 38.487 -0.002 0.000 0.998 401 N HN 0.348 nan 8.380 nan 0.000 0.424 402 E N 0.373 120.573 120.200 0.001 0.000 2.077 402 E HA -0.133 4.218 4.350 0.001 0.000 0.193 402 E C 1.743 178.350 176.600 0.012 0.000 0.989 402 E CA 0.809 57.215 56.400 0.010 0.000 0.800 402 E CB 0.010 29.707 29.700 -0.005 0.000 0.746 402 E HN 0.206 nan 8.360 nan 0.000 0.452 403 S N 0.372 116.069 115.700 -0.005 0.000 2.368 403 S HA -0.206 4.265 4.470 0.001 0.000 0.225 403 S C 1.893 176.484 174.600 -0.016 0.000 1.030 403 S CA 1.660 59.849 58.200 -0.018 0.000 0.999 403 S CB -0.156 63.026 63.200 -0.031 0.000 0.844 403 S HN 0.188 nan 8.310 nan 0.000 0.459 404 E N 1.410 121.619 120.200 0.013 0.000 2.106 404 E HA -0.080 4.271 4.350 0.001 0.000 0.192 404 E C 2.064 178.747 176.600 0.138 0.000 0.984 404 E CA 1.191 57.618 56.400 0.046 0.000 0.806 404 E CB -0.269 29.497 29.700 0.109 0.000 0.750 404 E HN 0.529 nan 8.360 nan 0.000 0.458 405 K N 0.283 120.771 120.400 0.146 0.000 2.057 405 K HA -0.183 4.138 4.320 0.001 0.000 0.207 405 K C 1.188 177.877 176.600 0.148 0.000 1.049 405 K CA 1.721 58.120 56.287 0.188 0.000 0.931 405 K CB -0.117 32.456 32.500 0.122 0.000 0.714 405 K HN 0.098 nan 8.250 nan 0.000 0.440 406 D N 0.857 121.295 120.400 0.064 0.000 2.144 406 D HA -0.133 4.508 4.640 0.001 0.000 0.200 406 D C 2.039 178.326 176.300 -0.021 0.000 0.978 406 D CA 1.074 55.089 54.000 0.026 0.000 0.833 406 D CB -0.070 40.728 40.800 -0.003 0.000 0.961 406 D HN 0.374 nan 8.370 nan 0.000 0.470 407 Q N -0.870 118.875 119.800 -0.093 0.000 2.119 407 Q HA -0.133 4.208 4.340 0.001 0.000 0.201 407 Q C 2.067 177.883 176.000 -0.307 0.000 0.972 407 Q CA 1.054 56.711 55.803 -0.244 0.000 0.847 407 Q CB -0.133 28.381 28.738 -0.373 0.000 0.903 407 Q HN 0.438 nan 8.270 nan 0.000 0.433 408 W N 0.622 121.891 121.300 -0.052 0.000 2.418 408 W HA -0.050 4.597 4.660 -0.022 0.000 0.292 408 W C 1.827 178.332 176.519 -0.023 0.000 1.213 408 W CA 0.277 57.567 57.345 -0.092 0.000 1.283 408 W CB -0.107 29.320 29.460 -0.054 0.000 1.119 408 W HN 0.075 nan 8.180 nan 0.000 0.542 409 L N 0.193 121.581 121.223 0.275 0.000 2.043 409 L HA -0.262 4.079 4.340 0.001 0.000 0.212 409 L C 2.439 179.343 176.870 0.056 0.000 1.075 409 L CA 1.230 56.200 54.840 0.218 0.000 0.752 409 L CB -0.810 41.329 42.059 0.132 0.000 0.891 409 L HN -0.010 nan 8.230 nan 0.000 0.432 410 E N -0.208 119.970 120.200 -0.036 0.000 2.150 410 E HA -0.215 4.136 4.350 0.001 0.000 0.193 410 E C 2.034 178.538 176.600 -0.159 0.000 0.985 410 E CA 0.890 57.216 56.400 -0.123 0.000 0.814 410 E CB 0.009 29.629 29.700 -0.133 0.000 0.752 410 E HN 0.391 nan 8.360 nan 0.000 0.466 411 E N -0.036 120.083 120.200 -0.134 0.000 2.072 411 E HA -0.141 4.210 4.350 0.001 0.000 0.191 411 E C 1.777 178.350 176.600 -0.045 0.000 0.985 411 E CA 0.879 57.206 56.400 -0.122 0.000 0.801 411 E CB -0.277 29.346 29.700 -0.128 0.000 0.750 411 E HN 0.241 nan 8.360 nan 0.000 0.452 412 Y N 0.812 121.108 120.300 -0.007 0.000 2.128 412 Y HA -0.159 4.390 4.550 -0.002 0.000 0.284 412 Y C 2.305 177.951 175.900 -0.424 0.000 1.154 412 Y CA 1.717 59.779 58.100 -0.062 0.000 1.149 412 Y CB -0.415 38.004 38.460 -0.068 0.000 0.976 412 Y HN 0.016 nan 8.280 nan 0.000 0.505 413 K N 0.766 120.771 120.400 -0.658 0.000 2.152 413 K HA -0.216 4.105 4.320 0.001 0.000 0.206 413 K C 1.811 177.950 176.600 -0.767 0.000 1.048 413 K CA 1.452 56.891 56.287 -1.413 0.000 0.933 413 K CB -0.110 31.936 32.500 -0.756 0.000 0.721 413 K HN 0.238 nan 8.250 nan 0.000 0.447 414 K N -0.622 119.509 120.400 -0.448 0.000 2.286 414 K HA -0.178 4.143 4.320 0.001 0.000 0.203 414 K C 0.980 177.300 176.600 -0.467 0.000 1.045 414 K CA 1.542 57.570 56.287 -0.431 0.000 0.935 414 K CB -0.143 32.057 32.500 -0.500 0.000 0.737 414 K HN 0.424 nan 8.250 nan 0.000 0.460 415 H N -1.523 117.487 119.070 -0.100 0.000 2.594 415 H HA 0.133 4.689 4.556 -0.000 0.000 0.279 415 H C -0.366 175.094 175.328 0.220 0.000 1.042 415 H CA -0.574 55.508 56.048 0.056 0.000 1.177 415 H CB 0.288 30.101 29.762 0.086 0.000 1.524 415 H HN -0.091 nan 8.280 nan 0.000 0.537 416 F N 2.852 122.837 119.950 0.059 0.000 2.459 416 F HA 0.195 4.722 4.527 0.001 0.000 0.346 416 F C -1.647 174.160 175.800 0.012 0.000 1.128 416 F CA -3.817 54.196 58.000 0.022 0.000 1.268 416 F CB 0.094 39.092 39.000 -0.004 0.000 1.161 416 F HN 0.036 nan 8.300 nan 0.000 0.583 417 P HA 0.119 nan 4.420 nan 0.000 0.271 417 P C -2.052 175.302 177.300 0.089 0.000 1.216 417 P CA -1.109 62.052 63.100 0.101 0.000 0.776 417 P CB 0.334 32.065 31.700 0.052 0.000 0.881 418 P HA -0.130 nan 4.420 nan 0.000 0.216 418 P C 0.296 177.622 177.300 0.044 0.000 1.150 418 P CA 1.505 64.634 63.100 0.049 0.000 0.837 418 P CB -0.061 31.659 31.700 0.034 0.000 0.786 419 N N -0.705 118.020 118.700 0.042 0.000 2.380 419 N HA 0.160 4.900 4.740 0.001 0.000 0.255 419 N C -0.248 175.283 175.510 0.035 0.000 1.158 419 N CA -0.493 52.578 53.050 0.035 0.000 0.878 419 N CB -0.153 38.353 38.487 0.033 0.000 1.138 419 N HN -0.009 nan 8.380 nan 0.000 0.509 420 L N 1.789 123.033 121.223 0.036 0.000 2.499 420 L HA 0.068 4.409 4.340 0.001 0.000 0.273 420 L C 0.274 177.151 176.870 0.011 0.000 1.195 420 L CA 0.129 54.979 54.840 0.017 0.000 0.882 420 L CB 0.244 42.303 42.059 0.000 0.000 1.133 420 L HN 0.202 nan 8.230 nan 0.000 0.483 421 E N 4.062 124.264 120.200 0.003 0.000 2.383 421 E HA 0.077 4.428 4.350 0.001 0.000 0.264 421 E C -0.234 176.359 176.600 -0.011 0.000 1.050 421 E CA -0.694 55.705 56.400 -0.001 0.000 0.896 421 E CB 0.505 30.202 29.700 -0.005 0.000 0.982 421 E HN 0.273 nan 8.360 nan 0.000 0.424 422 K N 1.223 121.622 120.400 -0.001 0.000 2.453 422 K HA -0.058 4.263 4.320 0.001 0.000 0.280 422 K C 0.674 177.262 176.600 -0.019 0.000 1.045 422 K CA 1.160 57.444 56.287 -0.004 0.000 1.059 422 K CB 0.179 32.687 32.500 0.013 0.000 0.901 422 K HN 0.838 nan 8.250 nan 0.000 0.475 423 G N 2.962 111.735 108.800 -0.046 0.000 2.175 423 G HA2 -0.262 3.699 3.960 0.001 0.000 0.244 423 G HA3 -0.262 3.699 3.960 0.001 0.000 0.244 423 G C 0.093 174.934 174.900 -0.097 0.000 0.982 423 G CA 0.440 45.496 45.100 -0.073 0.000 0.641 423 G HN 0.643 nan 8.290 nan 0.000 0.527 424 E N 0.458 120.605 120.200 -0.089 0.000 2.301 424 E HA 0.417 4.768 4.350 0.001 0.000 0.275 424 E C 0.080 176.584 176.600 -0.160 0.000 1.030 424 E CA -0.855 55.497 56.400 -0.080 0.000 0.852 424 E CB 0.382 30.062 29.700 -0.034 0.000 1.060 424 E HN 0.135 nan 8.360 nan 0.000 0.401 425 N N 4.450 123.061 118.700 -0.148 0.000 2.475 425 N HA 0.063 4.804 4.740 0.001 0.000 0.267 425 N C -2.018 173.299 175.510 -0.321 0.000 1.169 425 N CA -1.762 51.116 53.050 -0.285 0.000 0.947 425 N CB 1.188 39.489 38.487 -0.310 0.000 1.061 425 N HN 0.323 nan 8.380 nan 0.000 0.466 426 P HA -0.120 nan 4.420 nan 0.000 0.216 426 P C 0.037 177.160 177.300 -0.294 0.000 1.153 426 P CA 1.332 64.142 63.100 -0.482 0.000 0.858 426 P CB 0.188 31.319 31.700 -0.950 0.000 0.789 427 S N -1.488 114.040 115.700 -0.287 0.000 2.753 427 S HA 0.263 4.734 4.470 0.001 0.000 0.302 427 S C 0.992 175.440 174.600 -0.254 0.000 1.104 427 S CA -0.138 57.941 58.200 -0.201 0.000 0.968 427 S CB 0.538 63.698 63.200 -0.067 0.000 1.278 427 S HN 0.279 nan 8.310 nan 0.000 0.549 428 C N 0.474 119.659 119.300 -0.192 0.000 2.688 428 C HA 0.705 5.166 4.460 0.001 0.000 0.297 428 C C 0.066 174.981 174.990 -0.126 0.000 1.308 428 C CA -0.684 58.243 59.018 -0.151 0.000 1.726 428 C CB -1.913 25.761 27.740 -0.110 0.000 1.982 428 C HN 0.466 nan 8.230 nan 0.000 0.604 429 V N 0.534 120.316 119.914 -0.220 0.000 2.715 429 V HA 0.607 4.728 4.120 0.001 0.000 0.310 429 V C -1.004 174.908 176.094 -0.304 0.000 1.054 429 V CA -0.351 61.847 62.300 -0.169 0.000 0.928 429 V CB 1.576 33.274 31.823 -0.208 0.000 1.007 429 V HN 0.402 nan 8.190 nan 0.000 0.437 430 Y N 1.194 121.501 120.300 0.011 0.000 2.553 430 Y HA 0.517 5.068 4.550 0.001 0.000 0.347 430 Y C 0.111 176.147 175.900 0.227 0.000 1.019 430 Y CA -0.986 57.187 58.100 0.123 0.000 1.032 430 Y CB 2.071 40.605 38.460 0.123 0.000 1.284 430 Y HN 0.509 nan 8.280 nan 0.000 0.466 431 N N 1.663 120.636 118.700 0.455 0.000 2.405 431 N HA 0.313 5.054 4.740 0.001 0.000 0.299 431 N C -1.349 174.430 175.510 0.448 0.000 1.075 431 N CA -0.732 52.577 53.050 0.433 0.000 0.884 431 N CB 2.351 41.018 38.487 0.300 0.000 1.194 431 N HN 0.522 nan 8.380 nan 0.000 0.491 432 L N 2.668 124.113 121.223 0.369 0.000 2.410 432 L HA 0.207 4.548 4.340 0.001 0.000 0.273 432 L C 1.083 178.075 176.870 0.205 0.000 1.152 432 L CA 0.451 55.290 54.840 -0.001 0.000 0.855 432 L CB 0.156 42.240 42.059 0.042 0.000 1.129 432 L HN 0.666 nan 8.230 nan 0.000 0.463 433 I N 1.047 121.683 120.570 0.109 0.000 4.323 433 I HA 0.613 4.783 4.170 0.001 0.000 0.328 433 I C 0.626 176.845 176.117 0.171 0.000 1.310 433 I CA 0.117 61.476 61.300 0.098 0.000 1.186 433 I CB 0.452 38.525 38.000 0.123 0.000 1.130 433 I HN 0.595 nan 8.210 nan 0.000 0.411 434 G N 0.839 109.777 108.800 0.231 0.000 2.720 434 G HA2 0.615 4.576 3.960 0.001 0.000 0.295 434 G HA3 0.615 4.576 3.960 0.001 0.000 0.295 434 G C -1.805 173.191 174.900 0.159 0.000 1.437 434 G CA -0.443 44.837 45.100 0.301 0.000 0.886 434 G HN -0.090 nan 8.290 nan 0.000 0.509 435 V N 1.477 121.516 119.914 0.209 0.000 2.668 435 V HA 0.443 4.564 4.120 0.001 0.000 0.304 435 V C -0.423 175.773 176.094 0.170 0.000 1.071 435 V CA -0.539 61.775 62.300 0.023 0.000 0.894 435 V CB 1.732 33.477 31.823 -0.130 0.000 1.008 435 V HN 0.706 nan 8.190 nan 0.000 0.425 436 I N 4.592 125.222 120.570 0.101 0.000 2.315 436 I HA 0.473 4.644 4.170 0.001 0.000 0.291 436 I C 0.683 176.902 176.117 0.171 0.000 1.006 436 I CA 0.008 61.418 61.300 0.184 0.000 1.265 436 I CB 1.848 39.959 38.000 0.185 0.000 1.387 436 I HN 0.794 nan 8.210 nan 0.000 0.475 437 T N 2.328 117.037 114.554 0.258 0.000 2.945 437 T HA 0.449 4.800 4.350 0.001 0.000 0.286 437 T C -0.631 174.229 174.700 0.265 0.000 1.025 437 T CA -0.685 61.546 62.100 0.218 0.000 1.039 437 T CB 2.012 71.029 68.868 0.250 0.000 1.068 437 T HN 0.570 nan 8.240 nan 0.000 0.497 438 H N 0.560 119.661 119.070 0.052 0.000 2.851 438 H HA 0.465 5.022 4.556 0.001 0.000 0.372 438 H C -1.609 173.703 175.328 -0.027 0.000 1.158 438 H CA -0.572 55.416 56.048 -0.099 0.000 1.159 438 H CB 2.464 32.155 29.762 -0.117 0.000 1.757 438 H HN 0.842 nan 8.280 nan 0.000 0.546 439 Q N 3.232 122.609 119.800 -0.704 0.000 2.304 439 Q HA 0.558 4.899 4.340 0.001 0.000 0.270 439 Q C -1.263 174.371 176.000 -0.611 0.000 1.035 439 Q CA -0.383 55.181 55.803 -0.399 0.000 0.781 439 Q CB 1.992 30.653 28.738 -0.128 0.000 1.261 439 Q HN 1.033 nan 8.270 nan 0.000 0.444 440 G N 0.873 109.535 108.800 -0.230 0.000 2.361 440 G HA2 0.278 4.239 3.960 0.001 0.000 0.305 440 G HA3 0.278 4.239 3.960 0.001 0.000 0.305 440 G C -0.326 174.695 174.900 0.201 0.000 1.367 440 G CA -0.165 44.919 45.100 -0.025 0.000 0.951 440 G HN 0.685 nan 8.290 nan 0.000 0.615 441 A N -0.311 122.599 122.820 0.150 0.000 2.016 441 A HA 0.458 4.779 4.320 0.001 0.000 0.217 441 A C 1.069 178.728 177.584 0.124 0.000 1.162 441 A CA 2.412 54.516 52.037 0.111 0.000 0.662 441 A CB -0.547 18.474 19.000 0.036 0.000 0.812 441 A HN 2.196 nan 8.150 nan 0.000 0.450 442 N N -3.634 115.148 118.700 0.137 0.000 3.339 442 N HA 0.105 4.846 4.740 0.001 0.000 0.275 442 N C 0.199 175.476 175.510 -0.387 0.000 1.514 442 N CA 0.175 53.193 53.050 -0.053 0.000 0.879 442 N CB -0.004 38.391 38.487 -0.154 0.000 1.557 442 N HN -0.007 nan 8.380 nan 0.000 0.524 443 S N -1.677 113.445 115.700 -0.964 0.000 2.522 443 S HA -0.089 4.381 4.470 0.001 0.000 0.227 443 S C 0.393 174.762 174.600 -0.385 0.000 0.986 443 S CA 0.935 58.402 58.200 -1.222 0.000 0.929 443 S CB -0.795 61.579 63.200 -1.377 0.000 0.769 443 S HN 0.737 nan 8.310 nan 0.000 0.529 444 E N 1.430 121.499 120.200 -0.219 0.000 2.496 444 E HA 0.315 4.666 4.350 0.001 0.000 0.202 444 E C 0.042 176.658 176.600 0.025 0.000 1.021 444 E CA -0.292 56.074 56.400 -0.057 0.000 1.015 444 E CB 0.162 29.832 29.700 -0.050 0.000 1.102 444 E HN 0.538 nan 8.360 nan 0.000 0.452 445 S N -1.320 114.421 115.700 0.069 0.000 2.685 445 S HA 0.786 5.257 4.470 0.001 0.000 0.282 445 S C 0.654 175.365 174.600 0.185 0.000 1.159 445 S CA -0.472 57.799 58.200 0.118 0.000 0.833 445 S CB 1.416 64.660 63.200 0.073 0.000 1.151 445 S HN 0.530 nan 8.310 nan 0.000 0.485 446 G N 0.632 109.496 108.800 0.106 0.000 2.569 446 G HA2 0.045 4.006 3.960 0.001 0.000 0.259 446 G HA3 0.045 4.006 3.960 0.001 0.000 0.259 446 G C -0.601 174.342 174.900 0.070 0.000 1.263 446 G CA 0.619 45.725 45.100 0.009 0.000 0.928 446 G HN 1.860 nan 8.290 nan 0.000 0.572 447 H N -1.210 117.710 119.070 -0.250 0.000 2.954 447 H HA 0.686 5.243 4.556 0.001 0.000 0.361 447 H C -1.325 173.918 175.328 -0.142 0.000 1.122 447 H CA -0.915 55.088 56.048 -0.076 0.000 1.217 447 H CB 1.005 30.754 29.762 -0.021 0.000 1.776 447 H HN 0.616 nan 8.280 nan 0.000 0.533 448 Y N 2.431 122.588 120.300 -0.238 0.000 2.387 448 Y HA 0.502 5.052 4.550 0.001 0.000 0.336 448 Y C 0.187 175.816 175.900 -0.451 0.000 1.067 448 Y CA -0.486 57.520 58.100 -0.156 0.000 1.114 448 Y CB 1.861 40.381 38.460 0.101 0.000 1.208 448 Y HN 0.543 nan 8.280 nan 0.000 0.458 449 Q N 1.130 120.922 119.800 -0.012 0.000 2.528 449 Q HA 0.885 5.225 4.340 0.001 0.000 0.289 449 Q C -1.440 174.644 176.000 0.141 0.000 1.091 449 Q CA -1.518 54.284 55.803 -0.001 0.000 0.797 449 Q CB 2.824 31.541 28.738 -0.035 0.000 1.466 449 Q HN 0.729 nan 8.270 nan 0.000 0.436 450 A N 0.889 123.772 122.820 0.106 0.000 2.365 450 A HA 0.807 5.128 4.320 0.001 0.000 0.318 450 A C -1.580 176.095 177.584 0.152 0.000 1.091 450 A CA -0.415 51.748 52.037 0.210 0.000 0.763 450 A CB 0.657 19.767 19.000 0.184 0.000 1.248 450 A HN 0.512 nan 8.150 nan 0.000 0.442 451 F N 2.512 122.661 119.950 0.332 0.000 2.467 451 F HA 0.593 5.119 4.527 -0.001 0.000 0.336 451 F C -0.123 176.040 175.800 0.604 0.000 1.123 451 F CA -0.698 57.567 58.000 0.441 0.000 0.964 451 F CB 1.836 41.003 39.000 0.279 0.000 1.136 451 F HN 0.245 nan 8.300 nan 0.000 0.447 452 I N 3.290 124.362 120.570 0.837 0.000 2.466 452 I HA 0.338 4.509 4.170 0.001 0.000 0.289 452 I C -0.078 176.211 176.117 0.287 0.000 1.026 452 I CA -0.812 60.830 61.300 0.571 0.000 1.078 452 I CB 1.838 40.166 38.000 0.547 0.000 1.249 452 I HN 0.575 nan 8.210 nan 0.000 0.429 453 R N 3.142 123.439 120.500 -0.339 0.000 2.438 453 R HA 0.101 4.442 4.340 0.001 0.000 0.287 453 R C -0.366 175.768 176.300 -0.276 0.000 1.077 453 R CA -0.311 55.227 56.100 -0.936 0.000 1.034 453 R CB 0.660 30.241 30.300 -1.198 0.000 0.993 453 R HN 0.643 nan 8.270 nan 0.000 0.459 454 D N 1.961 122.224 120.400 -0.229 0.000 2.443 454 D HA -0.065 4.576 4.640 0.001 0.000 0.239 454 D C 0.728 177.025 176.300 -0.005 0.000 1.136 454 D CA 0.310 54.332 54.000 0.036 0.000 0.879 454 D CB 0.943 41.740 40.800 -0.006 0.000 1.195 454 D HN 0.456 nan 8.370 nan 0.000 0.443 455 E N 2.154 122.395 120.200 0.068 0.000 2.347 455 E HA -0.067 4.284 4.350 0.001 0.000 0.196 455 E C 1.259 177.882 176.600 0.038 0.000 1.008 455 E CA 0.566 56.991 56.400 0.042 0.000 0.852 455 E CB 0.311 30.042 29.700 0.052 0.000 0.783 455 E HN 0.559 nan 8.360 nan 0.000 0.505 456 L N 0.050 121.298 121.223 0.042 0.000 2.519 456 L HA 0.105 4.445 4.340 0.001 0.000 0.194 456 L C 0.949 177.832 176.870 0.022 0.000 1.072 456 L CA 0.103 54.967 54.840 0.040 0.000 0.845 456 L CB 0.462 42.551 42.059 0.049 0.000 1.138 456 L HN -0.143 nan 8.230 nan 0.000 0.487 457 D N 0.922 121.328 120.400 0.010 0.000 2.393 457 D HA -0.013 4.628 4.640 0.001 0.000 0.232 457 D C 0.969 177.232 176.300 -0.063 0.000 1.192 457 D CA -0.066 53.925 54.000 -0.014 0.000 0.882 457 D CB 1.084 41.878 40.800 -0.010 0.000 1.038 457 D HN 0.384 nan 8.370 nan 0.000 0.499 458 E N 2.528 122.699 120.200 -0.047 0.000 2.409 458 E HA -0.169 4.182 4.350 0.001 0.000 0.198 458 E C 0.482 177.036 176.600 -0.076 0.000 1.024 458 E CA 0.694 57.051 56.400 -0.072 0.000 0.861 458 E CB 0.036 29.732 29.700 -0.007 0.000 0.788 458 E HN 0.212 nan 8.360 nan 0.000 0.521 459 N N 0.743 119.418 118.700 -0.042 0.000 2.412 459 N HA 0.010 4.751 4.740 0.001 0.000 0.184 459 N C -0.248 175.293 175.510 0.052 0.000 1.101 459 N CA 0.378 53.437 53.050 0.015 0.000 0.881 459 N CB 0.367 38.858 38.487 0.007 0.000 0.969 459 N HN 0.191 nan 8.380 nan 0.000 0.459 460 K N 0.098 120.448 120.400 -0.084 0.000 2.185 460 K HA 0.215 4.536 4.320 0.001 0.000 0.269 460 K C -1.365 175.070 176.600 -0.275 0.000 0.987 460 K CA -0.456 55.758 56.287 -0.121 0.000 0.865 460 K CB 0.899 33.280 32.500 -0.198 0.000 1.090 460 K HN -0.167 nan 8.250 nan 0.000 0.450 461 W N 2.909 124.115 121.300 -0.156 0.000 2.819 461 W HA 0.352 5.017 4.660 0.008 0.000 0.337 461 W C -1.114 175.296 176.519 -0.181 0.000 1.077 461 W CA -0.447 56.870 57.345 -0.046 0.000 1.226 461 W CB 1.107 30.657 29.460 0.150 0.000 1.419 461 W HN 0.411 nan 8.180 nan 0.000 0.502 462 Y N 1.731 122.226 120.300 0.325 0.000 2.360 462 Y HA 0.348 4.896 4.550 -0.003 0.000 0.337 462 Y C 0.293 176.202 175.900 0.015 0.000 1.039 462 Y CA -1.333 56.800 58.100 0.054 0.000 1.109 462 Y CB 1.569 39.952 38.460 -0.127 0.000 1.201 462 Y HN 0.154 nan 8.280 nan 0.000 0.458 463 K N 4.022 124.388 120.400 -0.056 0.000 2.253 463 K HA 0.401 4.722 4.320 0.001 0.000 0.277 463 K C -1.760 174.590 176.600 -0.416 0.000 1.053 463 K CA -0.376 55.686 56.287 -0.375 0.000 0.892 463 K CB 0.294 32.600 32.500 -0.322 0.000 1.102 463 K HN 0.558 nan 8.250 nan 0.000 0.469 464 F N 3.769 123.599 119.950 -0.201 0.000 2.303 464 F HA 0.180 4.707 4.527 -0.000 0.000 0.368 464 F C 0.554 176.307 175.800 -0.079 0.000 1.105 464 F CA -0.864 57.085 58.000 -0.085 0.000 1.153 464 F CB 0.715 39.698 39.000 -0.027 0.000 1.362 464 F HN 0.476 nan 8.300 nan 0.000 0.511 465 N N 4.236 122.986 118.700 0.083 0.000 3.105 465 N HA 0.122 4.863 4.740 0.001 0.000 0.256 465 N C 0.137 175.766 175.510 0.199 0.000 1.174 465 N CA 0.165 53.308 53.050 0.156 0.000 1.030 465 N CB -0.330 38.230 38.487 0.122 0.000 1.305 465 N HN 0.603 nan 8.380 nan 0.000 0.509 466 D N 0.182 120.723 120.400 0.236 0.000 4.134 466 D HA -0.292 4.349 4.640 0.001 0.000 0.141 466 D C 0.335 176.743 176.300 0.180 0.000 0.779 466 D CA 1.995 56.127 54.000 0.219 0.000 1.126 466 D CB -0.768 40.153 40.800 0.201 0.000 0.523 466 D HN 0.713 nan 8.370 nan 0.000 0.513 467 D N 1.437 121.907 120.400 0.118 0.000 2.339 467 D HA 0.012 4.653 4.640 0.001 0.000 0.217 467 D C 0.182 176.504 176.300 0.037 0.000 1.050 467 D CA 0.454 54.494 54.000 0.067 0.000 0.856 467 D CB -0.123 40.702 40.800 0.041 0.000 0.922 467 D HN 0.246 nan 8.370 nan 0.000 0.518 468 K N 0.985 121.410 120.400 0.042 0.000 2.264 468 K HA 0.421 4.742 4.320 0.001 0.000 0.277 468 K C -0.878 175.699 176.600 -0.039 0.000 1.067 468 K CA -0.526 55.764 56.287 0.005 0.000 0.900 468 K CB 2.349 34.859 32.500 0.018 0.000 1.124 468 K HN -0.110 nan 8.250 nan 0.000 0.469 469 V N 2.287 122.146 119.914 -0.093 0.000 2.555 469 V HA 0.405 4.526 4.120 0.001 0.000 0.302 469 V C -0.178 175.835 176.094 -0.134 0.000 1.038 469 V CA -0.646 61.517 62.300 -0.228 0.000 0.887 469 V CB 1.601 33.227 31.823 -0.329 0.000 0.991 469 V HN 0.928 nan 8.190 nan 0.000 0.434 470 S N 2.928 118.556 115.700 -0.119 0.000 2.607 470 S HA 0.789 5.260 4.470 0.001 0.000 0.273 470 S C -1.114 173.510 174.600 0.041 0.000 1.148 470 S CA -0.838 57.352 58.200 -0.015 0.000 0.833 470 S CB 1.868 65.066 63.200 -0.003 0.000 1.130 470 S HN 0.380 nan 8.310 nan 0.000 0.470 471 V N 1.955 121.898 119.914 0.049 0.000 2.439 471 V HA 0.705 4.826 4.120 0.001 0.000 0.282 471 V C 0.230 176.356 176.094 0.053 0.000 1.039 471 V CA -0.297 62.006 62.300 0.006 0.000 0.913 471 V CB 0.892 32.695 31.823 -0.035 0.000 0.983 471 V HN 1.031 nan 8.190 nan 0.000 0.460 472 V N 1.915 121.894 119.914 0.108 0.000 3.126 472 V HA 0.749 4.870 4.120 0.001 0.000 0.314 472 V C -0.428 175.761 176.094 0.160 0.000 1.138 472 V CA -0.807 61.582 62.300 0.149 0.000 1.034 472 V CB 2.275 34.236 31.823 0.229 0.000 1.075 472 V HN 0.743 nan 8.190 nan 0.000 0.442 473 E N 0.440 120.704 120.200 0.107 0.000 2.254 473 E HA 0.305 4.656 4.350 0.001 0.000 0.258 473 E C 0.369 176.986 176.600 0.028 0.000 1.033 473 E CA -0.614 55.840 56.400 0.091 0.000 0.893 473 E CB 2.041 31.768 29.700 0.046 0.000 1.204 473 E HN 0.816 nan 8.360 nan 0.000 0.425 474 K N 0.904 121.306 120.400 0.004 0.000 2.152 474 K HA -0.221 4.100 4.320 0.001 0.000 0.206 474 K C 1.375 177.950 176.600 -0.041 0.000 1.048 474 K CA 1.752 57.978 56.287 -0.103 0.000 0.933 474 K CB 0.112 32.480 32.500 -0.221 0.000 0.721 474 K HN 0.273 nan 8.250 nan 0.000 0.447 475 E N 0.757 120.940 120.200 -0.029 0.000 2.077 475 E HA -0.200 4.151 4.350 0.001 0.000 0.193 475 E C 1.771 178.341 176.600 -0.050 0.000 0.989 475 E CA 1.338 57.724 56.400 -0.022 0.000 0.800 475 E CB -0.106 29.584 29.700 -0.016 0.000 0.746 475 E HN 0.182 nan 8.360 nan 0.000 0.452 476 K N 0.698 121.064 120.400 -0.056 0.000 2.103 476 K HA -0.114 4.207 4.320 0.001 0.000 0.207 476 K C 1.673 178.141 176.600 -0.220 0.000 1.048 476 K CA 1.134 57.369 56.287 -0.088 0.000 0.930 476 K CB -0.302 32.193 32.500 -0.009 0.000 0.716 476 K HN 0.064 nan 8.250 nan 0.000 0.444 477 I N 1.255 121.663 120.570 -0.270 0.000 2.252 477 I HA -0.186 3.985 4.170 0.001 0.000 0.245 477 I C 1.994 177.973 176.117 -0.232 0.000 1.102 477 I CA 1.425 62.487 61.300 -0.396 0.000 1.385 477 I CB -1.204 36.449 38.000 -0.578 0.000 1.064 477 I HN 0.330 nan 8.210 nan 0.000 0.414 478 E N 1.126 121.240 120.200 -0.143 0.000 2.085 478 E HA -0.211 4.139 4.350 0.001 0.000 0.194 478 E C 2.181 178.621 176.600 -0.268 0.000 0.994 478 E CA 1.862 58.102 56.400 -0.267 0.000 0.801 478 E CB -0.161 29.486 29.700 -0.088 0.000 0.743 478 E HN 0.550 nan 8.360 nan 0.000 0.453 479 S N 0.840 116.438 115.700 -0.169 0.000 2.500 479 S HA -0.091 4.380 4.470 0.001 0.000 0.239 479 S C 1.819 176.349 174.600 -0.116 0.000 0.989 479 S CA 0.592 58.715 58.200 -0.128 0.000 0.951 479 S CB -0.385 62.761 63.200 -0.091 0.000 0.759 479 S HN 0.205 nan 8.310 nan 0.000 0.523 480 L N 0.747 121.893 121.223 -0.129 0.000 2.610 480 L HA 0.198 4.539 4.340 0.001 0.000 0.232 480 L C 2.772 179.706 176.870 0.107 0.000 1.149 480 L CA 0.452 55.262 54.840 -0.051 0.000 0.872 480 L CB -0.728 41.249 42.059 -0.138 0.000 0.992 480 L HN 0.434 nan 8.230 nan 0.000 0.447 481 A N 0.331 123.172 122.820 0.035 0.000 2.019 481 A HA 0.229 4.550 4.320 0.001 0.000 0.219 481 A C 1.476 179.115 177.584 0.091 0.000 1.164 481 A CA 1.292 53.376 52.037 0.079 0.000 0.644 481 A CB -0.401 18.510 19.000 -0.148 0.000 0.805 481 A HN 0.530 nan 8.150 nan 0.000 0.449 482 G N -3.020 105.797 108.800 0.028 0.000 2.428 482 G HA2 0.486 4.447 3.960 0.001 0.000 0.202 482 G HA3 0.486 4.447 3.960 0.001 0.000 0.202 482 G C 0.586 175.485 174.900 -0.001 0.000 1.247 482 G CA 0.121 45.239 45.100 0.031 0.000 1.020 482 G HN 2.471 nan 8.290 nan 0.000 0.529 483 G N -1.414 107.390 108.800 0.006 0.000 3.444 483 G HA2 0.559 4.520 3.960 0.001 0.000 0.685 483 G HA3 0.559 4.520 3.960 0.001 0.000 0.685 483 G C 1.372 176.276 174.900 0.006 0.000 1.145 483 G CA 0.772 45.869 45.100 -0.006 0.000 0.973 483 G HN 3.142 nan 8.290 nan 0.000 0.525 484 G N 1.493 110.301 108.800 0.013 0.000 2.601 484 G HA2 -0.122 3.838 3.960 0.001 0.000 0.261 484 G HA3 -0.122 3.838 3.960 0.001 0.000 0.261 484 G C 0.715 175.632 174.900 0.029 0.000 1.289 484 G CA 0.726 45.837 45.100 0.019 0.000 0.920 484 G HN 1.481 nan 8.290 nan 0.000 0.571 485 E N 0.685 120.900 120.200 0.026 0.000 2.502 485 E HA 0.203 4.554 4.350 0.001 0.000 0.194 485 E C 1.613 178.228 176.600 0.025 0.000 1.062 485 E CA 0.487 56.905 56.400 0.030 0.000 0.867 485 E CB -0.030 29.684 29.700 0.025 0.000 0.888 485 E HN 0.764 nan 8.360 nan 0.000 0.510 486 S N 1.363 117.077 115.700 0.023 0.000 2.558 486 S HA -0.091 4.380 4.470 0.001 0.000 0.287 486 S C 0.152 174.769 174.600 0.028 0.000 1.321 486 S CA -0.745 57.469 58.200 0.023 0.000 1.048 486 S CB 0.839 64.048 63.200 0.015 0.000 0.844 486 S HN 0.018 nan 8.310 nan 0.000 0.512 487 D N 1.279 121.700 120.400 0.036 0.000 2.533 487 D HA 0.264 4.905 4.640 0.001 0.000 0.236 487 D C 0.050 176.374 176.300 0.040 0.000 1.137 487 D CA 0.855 54.884 54.000 0.049 0.000 0.867 487 D CB 0.249 41.112 40.800 0.105 0.000 1.170 487 D HN 0.781 nan 8.370 nan 0.000 0.474 488 S N 1.897 117.626 115.700 0.048 0.000 2.564 488 S HA 0.734 5.205 4.470 0.001 0.000 0.274 488 S C -0.561 174.046 174.600 0.011 0.000 1.124 488 S CA -0.757 57.465 58.200 0.035 0.000 0.869 488 S CB 1.363 64.599 63.200 0.061 0.000 1.105 488 S HN 0.636 nan 8.310 nan 0.000 0.472 489 A N 1.106 123.889 122.820 -0.062 0.000 2.567 489 A HA 0.444 4.765 4.320 0.001 0.000 0.240 489 A C 0.576 178.000 177.584 -0.267 0.000 1.053 489 A CA -0.159 51.721 52.037 -0.262 0.000 0.755 489 A CB -0.215 18.441 19.000 -0.574 0.000 0.978 489 A HN 1.256 nan 8.150 nan 0.000 0.507 490 L N 2.850 123.951 121.223 -0.205 0.000 2.586 490 L HA 0.518 4.859 4.340 0.001 0.000 0.204 490 L C 0.189 176.955 176.870 -0.173 0.000 1.053 490 L CA 0.962 55.722 54.840 -0.132 0.000 0.856 490 L CB 0.215 42.284 42.059 0.017 0.000 1.192 490 L HN 0.652 nan 8.230 nan 0.000 0.484 491 I N 0.447 120.912 120.570 -0.174 0.000 2.498 491 I HA 0.374 4.545 4.170 0.001 0.000 0.290 491 I C -1.193 174.785 176.117 -0.232 0.000 1.032 491 I CA -0.580 60.604 61.300 -0.194 0.000 1.073 491 I CB 1.956 39.841 38.000 -0.191 0.000 1.251 491 I HN -0.044 nan 8.210 nan 0.000 0.426 495 K N 1.384 122.078 120.400 0.489 0.000 2.324 495 K HA 0.746 5.067 4.320 0.001 0.000 0.253 495 K C 0.146 176.888 176.600 0.238 0.000 0.932 495 K CA -0.707 55.750 56.287 0.283 0.000 0.799 495 K CB 1.649 34.261 32.500 0.187 0.000 1.154 495 K HN 0.869 nan 8.250 nan 0.000 0.425 496 G N 2.702 111.476 108.800 -0.043 0.000 2.414 496 G HA2 -0.012 3.949 3.960 0.001 0.000 0.236 496 G HA3 -0.012 3.949 3.960 0.001 0.000 0.236 496 G C -0.457 174.350 174.900 -0.154 0.000 1.293 496 G CA -0.284 44.623 45.100 -0.322 0.000 0.869 496 G HN 0.547 nan 8.290 nan 0.000 0.556 497 F N 2.002 121.756 119.950 -0.326 0.000 2.578 497 F HA 0.407 4.934 4.527 0.000 0.000 0.376 497 F C 1.362 176.957 175.800 -0.342 0.000 1.085 497 F CA 0.599 58.438 58.000 -0.268 0.000 1.260 497 F CB 0.783 39.647 39.000 -0.227 0.000 1.095 497 F HN 1.041 nan 8.300 nan 0.000 0.573 498 G N 4.827 113.067 108.800 -0.935 0.000 2.176 498 G HA2 -0.237 3.724 3.960 0.001 0.000 0.253 498 G HA3 -0.237 3.724 3.960 0.001 0.000 0.253 498 G C -0.157 174.566 174.900 -0.296 0.000 0.979 498 G CA 0.251 44.672 45.100 -1.131 0.000 0.641 498 G HN 0.726 nan 8.290 nan 0.000 0.530 499 L N 0.000 121.111 121.223 -0.186 0.000 2.949 499 L HA 0.000 4.341 4.340 0.001 0.000 0.249 499 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 499 L CB 0.000 41.973 42.059 -0.144 0.000 0.961 499 L HN 0.000 nan 8.230 nan 0.000 0.502