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 2dbt_1_C DATA FIRST_RESID 90 DATA SEQUENCE GFVVSEAQFN QMFPNRNAFY TYKGLTDALS AYPAFAKTGS DEVKKREAAA DATA SEQUENCE FLANVSHETG GLFYIKEVNE ANYPHYcDTT QSYGcPAGQA AYYGRGPIQL DATA SEQUENCE SWNFNYKAAG DALGINLLAN PYLVEQDPAV AWKTGLWYWN SQNGPGTMTP DATA SEQUENCE HNAIVNNAGF GETIRSINGA LEcNGGNPAQ VQSRINKFTQ FTQILGTTTG DATA SEQUENCE PNLSc 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 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 90 G C 0.000 174.975 174.900 0.126 0.000 0.946 90 G CA 0.000 45.153 45.100 0.089 0.000 0.502 91 F N 2.801 122.745 119.950 -0.009 0.000 2.547 91 F HA 0.024 4.552 4.527 0.002 0.000 0.386 91 F C 1.647 177.456 175.800 0.016 0.000 1.031 91 F CA 0.948 58.939 58.000 -0.016 0.000 1.255 91 F CB 1.084 40.053 39.000 -0.052 0.000 0.947 91 F HN 0.630 nan 8.300 nan 0.000 0.574 92 V N 4.979 124.529 119.914 -0.606 0.000 3.510 92 V HA 0.131 4.252 4.120 0.002 0.000 0.270 92 V C 0.178 175.923 176.094 -0.582 0.000 1.201 92 V CA 0.559 62.571 62.300 -0.479 0.000 1.166 92 V CB -1.037 30.607 31.823 -0.298 0.000 0.825 92 V HN 0.407 nan 8.190 nan 0.000 0.484 93 V N 2.359 121.658 119.914 -1.025 0.000 2.357 93 V HA 0.512 4.633 4.120 0.002 0.000 0.284 93 V C 0.578 176.690 176.094 0.030 0.000 1.018 93 V CA 0.181 62.243 62.300 -0.396 0.000 0.841 93 V CB 1.211 32.928 31.823 -0.176 0.000 0.991 93 V HN 0.612 nan 8.190 nan 0.000 0.437 94 S N 2.498 118.219 115.700 0.035 0.000 2.585 94 S HA 0.175 4.646 4.470 0.002 0.000 0.273 94 S C 1.119 175.679 174.600 -0.067 0.000 1.339 94 S CA 0.220 58.447 58.200 0.046 0.000 1.028 94 S CB 1.296 64.481 63.200 -0.024 0.000 0.906 94 S HN 0.862 nan 8.310 nan 0.000 0.528 95 E N 2.455 122.362 120.200 -0.489 0.000 2.049 95 E HA -0.235 4.116 4.350 0.002 0.000 0.198 95 E C 2.182 178.622 176.600 -0.266 0.000 1.007 95 E CA 1.643 57.471 56.400 -0.954 0.000 0.809 95 E CB -0.840 28.288 29.700 -0.953 0.000 0.749 95 E HN 0.885 nan 8.360 nan 0.000 0.450 96 A N 0.482 123.206 122.820 -0.159 0.000 1.940 96 A HA -0.355 3.966 4.320 0.002 0.000 0.221 96 A C 2.144 179.706 177.584 -0.036 0.000 1.190 96 A CA 2.260 54.255 52.037 -0.070 0.000 0.647 96 A CB -0.802 18.162 19.000 -0.060 0.000 0.821 96 A HN 0.486 nan 8.150 nan 0.000 0.457 97 Q N -2.220 117.564 119.800 -0.027 0.000 2.046 97 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 97 Q C 1.957 177.947 176.000 -0.016 0.000 0.975 97 Q CA 1.426 57.206 55.803 -0.038 0.000 0.836 97 Q CB -0.296 28.424 28.738 -0.030 0.000 0.896 97 Q HN 0.759 nan 8.270 nan 0.000 0.428 98 F N 2.412 122.356 119.950 -0.009 0.000 2.120 98 F HA -0.267 4.261 4.527 0.001 0.000 0.300 98 F C 1.698 177.587 175.800 0.149 0.000 1.095 98 F CA 1.485 59.577 58.000 0.153 0.000 1.249 98 F CB -0.157 39.060 39.000 0.361 0.000 0.995 98 F HN 0.079 nan 8.300 nan 0.000 0.480 99 N N 0.156 118.937 118.700 0.135 0.000 2.188 99 N HA -0.208 4.533 4.740 0.002 0.000 0.184 99 N C 1.890 177.355 175.510 -0.075 0.000 1.018 99 N CA 1.255 54.336 53.050 0.052 0.000 0.858 99 N CB -0.641 37.907 38.487 0.101 0.000 0.989 99 N HN 0.541 nan 8.380 nan 0.000 0.426 100 Q N 0.449 120.175 119.800 -0.123 0.000 2.172 100 Q HA 0.067 4.408 4.340 0.002 0.000 0.200 100 Q C 1.877 177.684 176.000 -0.320 0.000 0.964 100 Q CA 0.676 56.378 55.803 -0.169 0.000 0.855 100 Q CB 0.120 28.770 28.738 -0.146 0.000 0.918 100 Q HN 0.359 nan 8.270 nan 0.000 0.444 101 M N -0.808 118.451 119.600 -0.567 0.000 2.319 101 M HA -0.064 4.417 4.480 0.002 0.000 0.265 101 M C -0.210 175.444 176.300 -1.076 0.000 1.068 101 M CA 0.982 55.598 55.300 -1.139 0.000 1.118 101 M CB 0.442 32.032 32.600 -1.683 0.000 1.395 101 M HN 0.008 nan 8.290 nan 0.000 0.435 102 F N -0.800 118.952 119.950 -0.330 0.000 2.622 102 F HA 0.334 4.862 4.527 0.001 0.000 0.338 102 F C -2.058 173.678 175.800 -0.106 0.000 1.334 102 F CA -2.211 55.655 58.000 -0.222 0.000 1.179 102 F CB 0.118 38.868 39.000 -0.418 0.000 1.471 102 F HN -0.112 nan 8.300 nan 0.000 0.576 103 P HA 0.037 nan 4.420 nan 0.000 0.236 103 P C 0.668 178.038 177.300 0.117 0.000 1.177 103 P CA 0.894 64.037 63.100 0.071 0.000 0.773 103 P CB 0.393 32.109 31.700 0.026 0.000 0.878 104 N N -0.356 118.442 118.700 0.163 0.000 2.203 104 N HA 0.044 4.785 4.740 0.002 0.000 0.207 104 N C 0.343 176.032 175.510 0.300 0.000 1.130 104 N CA -0.116 53.055 53.050 0.202 0.000 0.861 104 N CB -0.255 38.319 38.487 0.145 0.000 1.005 104 N HN 0.281 nan 8.380 nan 0.000 0.507 105 R N 1.164 121.827 120.500 0.272 0.000 2.523 105 R HA -0.004 4.337 4.340 0.002 0.000 0.281 105 R C 0.285 176.738 176.300 0.256 0.000 0.969 105 R CA -0.106 56.163 56.100 0.281 0.000 1.093 105 R CB 0.185 30.648 30.300 0.271 0.000 0.917 105 R HN -0.034 nan 8.270 nan 0.000 0.408 106 N N 2.286 121.121 118.700 0.226 0.000 2.441 106 N HA -0.075 4.666 4.740 0.002 0.000 0.251 106 N C 0.559 176.158 175.510 0.148 0.000 1.242 106 N CA 0.748 53.845 53.050 0.079 0.000 0.898 106 N CB 1.157 39.602 38.487 -0.070 0.000 1.100 106 N HN 0.767 nan 8.380 nan 0.000 0.443 107 A N 3.945 126.816 122.820 0.087 0.000 2.216 107 A HA -0.107 4.214 4.320 0.002 0.000 0.214 107 A C 1.667 179.300 177.584 0.082 0.000 1.160 107 A CA 0.366 52.465 52.037 0.104 0.000 0.725 107 A CB -0.669 18.375 19.000 0.074 0.000 0.784 107 A HN 0.774 nan 8.150 nan 0.000 0.472 108 F N -0.356 119.496 119.950 -0.164 0.000 2.216 108 F HA -0.044 4.483 4.527 0.001 0.000 0.300 108 F C 0.039 175.694 175.800 -0.242 0.000 1.085 108 F CA 0.701 58.519 58.000 -0.302 0.000 1.326 108 F CB -0.096 38.568 39.000 -0.560 0.000 1.027 108 F HN 0.260 nan 8.300 nan 0.000 0.497 109 Y N 1.272 121.653 120.300 0.136 0.000 2.454 109 Y HA 0.347 4.898 4.550 0.002 0.000 0.345 109 Y C 0.497 176.610 175.900 0.355 0.000 0.970 109 Y CA -1.167 57.072 58.100 0.232 0.000 1.204 109 Y CB 0.077 38.692 38.460 0.258 0.000 1.122 109 Y HN -0.090 nan 8.280 nan 0.000 0.514 110 T N -1.291 113.529 114.554 0.444 0.000 2.885 110 T HA 0.198 4.549 4.350 0.002 0.000 0.285 110 T C 0.650 175.335 174.700 -0.024 0.000 1.019 110 T CA -0.699 61.553 62.100 0.253 0.000 1.010 110 T CB 1.068 70.006 68.868 0.116 0.000 1.022 110 T HN 0.559 nan 8.240 nan 0.000 0.466 111 Y N 2.311 122.382 120.300 -0.382 0.000 2.102 111 Y HA -0.186 4.364 4.550 0.002 0.000 0.280 111 Y C 2.541 178.132 175.900 -0.514 0.000 1.178 111 Y CA 2.300 59.924 58.100 -0.794 0.000 1.146 111 Y CB -0.134 38.010 38.460 -0.527 0.000 0.968 111 Y HN 0.805 nan 8.280 nan 0.000 0.504 112 K N -0.275 119.989 120.400 -0.226 0.000 2.103 112 K HA -0.167 4.154 4.320 0.002 0.000 0.207 112 K C 2.237 178.628 176.600 -0.348 0.000 1.048 112 K CA 1.294 57.432 56.287 -0.247 0.000 0.930 112 K CB -0.740 31.712 32.500 -0.080 0.000 0.716 112 K HN 0.521 nan 8.250 nan 0.000 0.444 113 G N 2.048 110.669 108.800 -0.299 0.000 2.552 113 G HA2 -0.304 3.657 3.960 0.002 0.000 0.216 113 G HA3 -0.304 3.657 3.960 0.002 0.000 0.216 113 G C 1.377 175.780 174.900 -0.828 0.000 1.240 113 G CA 1.010 45.941 45.100 -0.282 0.000 0.796 113 G HN 0.331 nan 8.290 nan 0.000 0.568 114 L N 1.529 121.779 121.223 -1.621 0.000 1.976 114 L HA -0.200 4.141 4.340 0.002 0.000 0.223 114 L C 3.203 179.435 176.870 -1.063 0.000 1.081 114 L CA 3.583 57.338 54.840 -1.808 0.000 0.784 114 L CB -1.435 39.546 42.059 -1.797 0.000 0.896 114 L HN 0.447 nan 8.230 nan 0.000 0.438 115 T N -3.421 110.509 114.554 -1.041 0.000 2.699 115 T HA -0.237 4.114 4.350 0.002 0.000 0.268 115 T C 1.695 176.092 174.700 -0.505 0.000 1.036 115 T CA 1.448 63.050 62.100 -0.830 0.000 1.147 115 T CB -0.925 67.475 68.868 -0.779 0.000 0.862 115 T HN 0.429 nan 8.240 nan 0.000 0.446 116 D N 2.063 122.217 120.400 -0.411 0.000 2.123 116 D HA -0.005 4.636 4.640 0.002 0.000 0.196 116 D C 2.473 178.645 176.300 -0.214 0.000 0.992 116 D CA 1.487 55.338 54.000 -0.249 0.000 0.833 116 D CB -0.655 40.036 40.800 -0.181 0.000 0.954 116 D HN 0.586 nan 8.370 nan 0.000 0.455 117 A N 0.694 123.363 122.820 -0.252 0.000 2.019 117 A HA -0.109 4.212 4.320 0.002 0.000 0.219 117 A C 2.390 179.889 177.584 -0.141 0.000 1.164 117 A CA 0.630 52.581 52.037 -0.144 0.000 0.644 117 A CB -0.640 18.314 19.000 -0.077 0.000 0.805 117 A HN 0.214 nan 8.150 nan 0.000 0.449 118 L N 0.485 121.574 121.223 -0.224 0.000 2.013 118 L HA -0.270 4.071 4.340 0.002 0.000 0.212 118 L C 2.976 179.819 176.870 -0.045 0.000 1.073 118 L CA 1.805 56.562 54.840 -0.139 0.000 0.753 118 L CB -0.927 41.005 42.059 -0.211 0.000 0.890 118 L HN 0.597 nan 8.230 nan 0.000 0.432 119 S N 0.286 115.941 115.700 -0.075 0.000 2.428 119 S HA -0.287 4.184 4.470 0.002 0.000 0.240 119 S C 2.097 176.649 174.600 -0.081 0.000 1.036 119 S CA 1.147 59.312 58.200 -0.059 0.000 1.009 119 S CB -0.691 62.468 63.200 -0.068 0.000 0.803 119 S HN 0.456 nan 8.310 nan 0.000 0.486 120 A N 0.461 123.215 122.820 -0.111 0.000 1.902 120 A HA 0.099 4.420 4.320 0.002 0.000 0.217 120 A C 0.711 178.010 177.584 -0.476 0.000 1.181 120 A CA 0.799 52.681 52.037 -0.259 0.000 0.623 120 A CB -0.522 18.348 19.000 -0.216 0.000 0.818 120 A HN 0.610 nan 8.150 nan 0.000 0.443 121 Y N -0.424 119.868 120.300 -0.013 0.000 2.863 121 Y HA 0.304 4.855 4.550 0.002 0.000 0.348 121 Y C -1.718 174.205 175.900 0.038 0.000 1.028 121 Y CA -2.389 55.712 58.100 0.001 0.000 1.213 121 Y CB 1.015 39.456 38.460 -0.031 0.000 1.120 121 Y HN 0.212 nan 8.280 nan 0.000 0.598 122 P HA -0.204 nan 4.420 nan 0.000 0.218 122 P C 1.279 178.652 177.300 0.122 0.000 1.148 122 P CA 1.561 64.715 63.100 0.090 0.000 0.822 122 P CB 0.392 32.119 31.700 0.046 0.000 0.784 123 A N -0.690 122.208 122.820 0.129 0.000 2.119 123 A HA -0.055 4.266 4.320 0.002 0.000 0.217 123 A C 0.970 178.650 177.584 0.159 0.000 1.153 123 A CA -0.062 52.051 52.037 0.126 0.000 0.692 123 A CB -1.449 17.611 19.000 0.101 0.000 0.799 123 A HN 0.199 nan 8.150 nan 0.000 0.458 124 F N 0.919 120.877 119.950 0.013 0.000 2.541 124 F HA 0.373 4.901 4.527 0.002 0.000 0.378 124 F C 1.066 176.947 175.800 0.135 0.000 1.068 124 F CA -0.305 57.723 58.000 0.047 0.000 1.199 124 F CB 0.076 39.063 39.000 -0.022 0.000 1.091 124 F HN 0.510 nan 8.300 nan 0.000 0.555 125 A N 4.625 127.117 122.820 -0.546 0.000 2.799 125 A HA -0.268 4.053 4.320 0.002 0.000 0.287 125 A C 0.916 178.435 177.584 -0.110 0.000 1.484 125 A CA 1.496 53.281 52.037 -0.420 0.000 0.813 125 A CB -1.966 16.633 19.000 -0.668 0.000 1.009 125 A HN 0.777 nan 8.150 nan 0.000 0.545 126 K N -0.906 119.493 120.400 -0.002 0.000 2.562 126 K HA 0.131 4.452 4.320 0.002 0.000 0.201 126 K C -0.321 176.320 176.600 0.068 0.000 1.131 126 K CA 0.567 56.880 56.287 0.042 0.000 1.059 126 K CB 0.946 33.485 32.500 0.065 0.000 0.913 126 K HN 0.527 nan 8.250 nan 0.000 0.563 127 T N 0.707 115.318 114.554 0.095 0.000 2.797 127 T HA 0.611 4.962 4.350 0.002 0.000 0.279 127 T C 0.354 175.091 174.700 0.062 0.000 0.991 127 T CA -0.061 62.099 62.100 0.101 0.000 0.979 127 T CB 2.009 70.979 68.868 0.169 0.000 0.943 127 T HN 0.437 nan 8.240 nan 0.000 0.444 128 G N 2.646 111.473 108.800 0.045 0.000 2.660 128 G HA2 -0.083 3.878 3.960 0.002 0.000 0.215 128 G HA3 -0.083 3.878 3.960 0.002 0.000 0.215 128 G C -0.008 174.906 174.900 0.024 0.000 1.345 128 G CA -0.577 44.541 45.100 0.030 0.000 0.877 128 G HN 1.392 nan 8.290 nan 0.000 0.549 129 S N -0.142 115.570 115.700 0.020 0.000 2.580 129 S HA 0.287 4.759 4.470 0.002 0.000 0.266 129 S C 1.087 175.692 174.600 0.009 0.000 1.354 129 S CA 0.668 58.876 58.200 0.013 0.000 1.008 129 S CB 1.108 64.315 63.200 0.012 0.000 0.898 129 S HN 0.621 nan 8.310 nan 0.000 0.555 130 D N 0.676 121.077 120.400 0.001 0.000 2.190 130 D HA -0.172 4.469 4.640 0.002 0.000 0.200 130 D C 1.735 178.029 176.300 -0.009 0.000 0.992 130 D CA 1.553 55.547 54.000 -0.011 0.000 0.854 130 D CB -0.075 40.715 40.800 -0.016 0.000 0.936 130 D HN 0.838 nan 8.370 nan 0.000 0.462 131 E N 0.362 120.562 120.200 0.000 0.000 2.051 131 E HA -0.140 4.211 4.350 0.002 0.000 0.192 131 E C 2.255 178.871 176.600 0.027 0.000 0.991 131 E CA 0.720 57.125 56.400 0.007 0.000 0.799 131 E CB 0.232 29.938 29.700 0.009 0.000 0.748 131 E HN 0.013 nan 8.360 nan 0.000 0.449 132 V N 1.089 121.024 119.914 0.035 0.000 2.307 132 V HA -0.256 3.865 4.120 0.002 0.000 0.245 132 V C 2.258 178.387 176.094 0.059 0.000 1.045 132 V CA 1.973 64.308 62.300 0.058 0.000 1.024 132 V CB -0.480 31.372 31.823 0.049 0.000 0.651 132 V HN 0.208 nan 8.190 nan 0.000 0.449 133 K N 0.297 120.712 120.400 0.025 0.000 2.001 133 K HA -0.285 4.036 4.320 0.002 0.000 0.223 133 K C 2.201 178.786 176.600 -0.026 0.000 1.055 133 K CA 2.260 58.540 56.287 -0.012 0.000 0.965 133 K CB -0.364 32.117 32.500 -0.032 0.000 0.730 133 K HN 0.348 nan 8.250 nan 0.000 0.449 134 K N 0.055 120.438 120.400 -0.029 0.000 2.074 134 K HA -0.221 4.100 4.320 0.002 0.000 0.209 134 K C 2.301 178.937 176.600 0.059 0.000 1.048 134 K CA 1.537 57.806 56.287 -0.030 0.000 0.926 134 K CB -0.163 32.314 32.500 -0.038 0.000 0.713 134 K HN 0.162 nan 8.250 nan 0.000 0.444 135 R N 1.474 122.037 120.500 0.105 0.000 2.081 135 R HA -0.183 4.158 4.340 0.002 0.000 0.235 135 R C 2.133 178.653 176.300 0.367 0.000 1.131 135 R CA 1.711 57.947 56.100 0.225 0.000 0.960 135 R CB -0.055 30.376 30.300 0.218 0.000 0.856 135 R HN 0.258 nan 8.270 nan 0.000 0.436 136 E N -0.055 120.310 120.200 0.275 0.000 2.031 136 E HA -0.212 4.139 4.350 0.002 0.000 0.193 136 E C 1.847 178.642 176.600 0.326 0.000 0.994 136 E CA 1.332 57.948 56.400 0.361 0.000 0.800 136 E CB -0.183 29.679 29.700 0.270 0.000 0.752 136 E HN 0.461 nan 8.360 nan 0.000 0.447 137 A N 1.238 124.131 122.820 0.121 0.000 1.917 137 A HA -0.230 4.091 4.320 0.002 0.000 0.219 137 A C 2.389 180.211 177.584 0.396 0.000 1.182 137 A CA 2.266 54.415 52.037 0.187 0.000 0.633 137 A CB -0.903 18.118 19.000 0.035 0.000 0.819 137 A HN 0.451 nan 8.150 nan 0.000 0.448 138 A N -0.357 122.694 122.820 0.385 0.000 1.902 138 A HA 0.174 4.495 4.320 0.002 0.000 0.217 138 A C 2.530 180.524 177.584 0.684 0.000 1.181 138 A CA 2.129 54.469 52.037 0.506 0.000 0.623 138 A CB -1.050 18.169 19.000 0.365 0.000 0.818 138 A HN 1.124 nan 8.150 nan 0.000 0.443 139 A N -1.105 122.159 122.820 0.740 0.000 1.902 139 A HA -0.027 4.294 4.320 0.002 0.000 0.217 139 A C 2.049 179.889 177.584 0.426 0.000 1.181 139 A CA 1.633 54.041 52.037 0.618 0.000 0.623 139 A CB -0.715 18.671 19.000 0.643 0.000 0.818 139 A HN 0.687 nan 8.150 nan 0.000 0.443 140 F N 0.679 120.567 119.950 -0.103 0.000 2.031 140 F HA -0.145 4.383 4.527 0.001 0.000 0.295 140 F C 1.951 177.740 175.800 -0.019 0.000 1.133 140 F CA 2.002 59.585 58.000 -0.695 0.000 1.188 140 F CB -0.460 38.124 39.000 -0.695 0.000 0.974 140 F HN 0.131 nan 8.300 nan 0.000 0.473 141 L N 0.144 121.559 121.223 0.319 0.000 2.083 141 L HA -0.196 4.145 4.340 0.002 0.000 0.209 141 L C 2.792 179.957 176.870 0.493 0.000 1.083 141 L CA 1.050 56.185 54.840 0.491 0.000 0.752 141 L CB -1.323 41.221 42.059 0.809 0.000 0.899 141 L HN 0.318 nan 8.230 nan 0.000 0.433 142 A N 0.347 123.387 122.820 0.368 0.000 1.883 142 A HA -0.240 4.081 4.320 0.002 0.000 0.217 142 A C 2.152 179.817 177.584 0.134 0.000 1.186 142 A CA 2.065 54.114 52.037 0.021 0.000 0.624 142 A CB -0.587 18.460 19.000 0.078 0.000 0.822 142 A HN 0.457 nan 8.150 nan 0.000 0.444 143 N N -0.000 118.805 118.700 0.175 0.000 2.106 143 N HA -0.114 4.627 4.740 0.002 0.000 0.188 143 N C 1.855 177.403 175.510 0.064 0.000 1.029 143 N CA 1.593 54.719 53.050 0.126 0.000 0.848 143 N CB -0.537 38.018 38.487 0.113 0.000 1.007 143 N HN 0.233 nan 8.380 nan 0.000 0.423 144 V N 1.153 121.010 119.914 -0.095 0.000 2.250 144 V HA -0.277 3.844 4.120 0.002 0.000 0.250 144 V C 2.597 178.735 176.094 0.073 0.000 1.060 144 V CA 1.947 64.176 62.300 -0.119 0.000 1.030 144 V CB -0.833 30.841 31.823 -0.249 0.000 0.643 144 V HN 0.332 nan 8.190 nan 0.000 0.445 145 S N -1.217 114.665 115.700 0.304 0.000 2.359 145 S HA -0.328 4.143 4.470 0.002 0.000 0.223 145 S C 2.038 176.783 174.600 0.241 0.000 1.039 145 S CA 2.287 60.745 58.200 0.430 0.000 1.042 145 S CB -0.457 63.047 63.200 0.507 0.000 0.915 145 S HN 0.849 nan 8.310 nan 0.000 0.439 146 H N 0.824 119.961 119.070 0.113 0.000 2.387 146 H HA -0.008 4.549 4.556 0.002 0.000 0.299 146 H C 2.049 177.426 175.328 0.081 0.000 1.099 146 H CA 2.003 58.103 56.048 0.086 0.000 1.315 146 H CB -0.044 29.760 29.762 0.070 0.000 1.380 146 H HN 0.313 nan 8.280 nan 0.000 0.513 147 E N -0.610 119.660 120.200 0.116 0.000 2.274 147 E HA -0.056 4.295 4.350 0.002 0.000 0.194 147 E C 1.372 177.989 176.600 0.029 0.000 0.996 147 E CA 1.465 57.895 56.400 0.049 0.000 0.840 147 E CB 0.091 29.806 29.700 0.024 0.000 0.772 147 E HN 0.713 nan 8.360 nan 0.000 0.491 148 T N -3.443 111.153 114.554 0.070 0.000 3.288 148 T HA 0.404 4.755 4.350 0.002 0.000 0.293 148 T C 0.949 175.848 174.700 0.332 0.000 1.008 148 T CA 0.089 62.288 62.100 0.165 0.000 0.929 148 T CB 0.454 69.345 68.868 0.038 0.000 1.152 148 T HN 0.120 nan 8.240 nan 0.000 0.517 149 G N 1.179 110.138 108.800 0.265 0.000 2.372 149 G HA2 0.206 4.167 3.960 0.002 0.000 0.297 149 G HA3 0.206 4.167 3.960 0.002 0.000 0.297 149 G C 1.020 176.081 174.900 0.268 0.000 1.005 149 G CA 0.031 45.299 45.100 0.280 0.000 1.173 149 G HN 1.823 nan 8.290 nan 0.000 0.511 150 G N -0.394 108.576 108.800 0.284 0.000 2.338 150 G HA2 -0.058 3.903 3.960 0.002 0.000 0.296 150 G HA3 -0.058 3.903 3.960 0.002 0.000 0.296 150 G C 0.943 176.076 174.900 0.388 0.000 1.040 150 G CA 0.439 45.803 45.100 0.440 0.000 1.004 150 G HN 2.019 nan 8.290 nan 0.000 0.509 151 L N -3.564 117.729 121.223 0.116 0.000 4.429 151 L HA -0.291 4.050 4.340 0.002 0.000 0.422 151 L C 1.829 178.830 176.870 0.219 0.000 1.149 151 L CA 1.117 55.882 54.840 -0.126 0.000 0.972 151 L CB -1.773 40.004 42.059 -0.470 0.000 2.059 151 L HN 0.484 nan 8.230 nan 0.000 0.870 152 F N 0.100 120.084 119.950 0.057 0.000 2.186 152 F HA -0.043 4.484 4.527 0.001 0.000 0.299 152 F C 1.176 176.874 175.800 -0.169 0.000 1.090 152 F CA 1.193 59.120 58.000 -0.121 0.000 1.307 152 F CB 0.133 38.906 39.000 -0.378 0.000 1.019 152 F HN 0.003 nan 8.300 nan 0.000 0.489 153 Y N -0.566 119.830 120.300 0.160 0.000 2.409 153 Y HA 0.353 4.904 4.550 0.002 0.000 0.339 153 Y C 0.955 176.937 175.900 0.136 0.000 1.033 153 Y CA -0.852 57.273 58.100 0.042 0.000 1.094 153 Y CB 1.131 39.647 38.460 0.092 0.000 1.210 153 Y HN -0.221 nan 8.280 nan 0.000 0.456 154 I N 0.794 121.429 120.570 0.109 0.000 2.628 154 I HA 0.019 4.190 4.170 0.002 0.000 0.255 154 I C 0.181 176.289 176.117 -0.015 0.000 1.119 154 I CA 0.504 61.749 61.300 -0.091 0.000 1.448 154 I CB 0.141 37.817 38.000 -0.539 0.000 1.133 154 I HN 0.419 nan 8.210 nan 0.000 0.438 155 K N 1.973 122.389 120.400 0.027 0.000 2.324 155 K HA 0.353 4.674 4.320 0.002 0.000 0.253 155 K C -0.391 176.226 176.600 0.029 0.000 0.932 155 K CA -0.656 55.662 56.287 0.052 0.000 0.799 155 K CB 2.084 34.635 32.500 0.085 0.000 1.154 155 K HN -0.037 nan 8.250 nan 0.000 0.425 156 E N 2.591 122.797 120.200 0.011 0.000 2.765 156 E HA -0.119 4.232 4.350 0.002 0.000 0.256 156 E C 0.440 177.041 176.600 0.002 0.000 0.935 156 E CA -0.125 56.261 56.400 -0.023 0.000 0.954 156 E CB 0.640 30.340 29.700 0.000 0.000 0.908 156 E HN 0.527 nan 8.360 nan 0.000 0.500 157 V N 4.256 124.089 119.914 -0.135 0.000 2.214 157 V HA -0.254 3.867 4.120 0.002 0.000 0.244 157 V C 1.339 177.388 176.094 -0.074 0.000 1.045 157 V CA 1.880 64.096 62.300 -0.141 0.000 0.993 157 V CB -0.601 31.067 31.823 -0.258 0.000 0.633 157 V HN 0.774 nan 8.190 nan 0.000 0.449 158 N N 0.856 119.526 118.700 -0.050 0.000 2.427 158 N HA -0.043 4.698 4.740 0.002 0.000 0.269 158 N C 0.848 176.257 175.510 -0.167 0.000 1.235 158 N CA 0.532 53.533 53.050 -0.082 0.000 0.934 158 N CB 0.870 39.341 38.487 -0.028 0.000 1.121 158 N HN 0.444 nan 8.380 nan 0.000 0.480 159 E N 2.507 122.451 120.200 -0.427 0.000 2.285 159 E HA -0.041 4.311 4.350 0.002 0.000 0.194 159 E C 1.532 177.835 176.600 -0.494 0.000 0.997 159 E CA 0.593 56.446 56.400 -0.912 0.000 0.845 159 E CB 0.069 29.224 29.700 -0.908 0.000 0.782 159 E HN 0.754 nan 8.360 nan 0.000 0.491 160 A N 1.816 124.478 122.820 -0.263 0.000 2.042 160 A HA -0.245 4.076 4.320 0.002 0.000 0.222 160 A C 1.706 179.188 177.584 -0.170 0.000 1.167 160 A CA 1.592 53.531 52.037 -0.164 0.000 0.649 160 A CB -0.337 18.605 19.000 -0.097 0.000 0.809 160 A HN 0.160 nan 8.150 nan 0.000 0.457 161 N N -1.731 116.864 118.700 -0.175 0.000 2.395 161 N HA -0.018 4.723 4.740 0.002 0.000 0.175 161 N C 1.206 176.426 175.510 -0.483 0.000 1.029 161 N CA 0.693 53.479 53.050 -0.439 0.000 0.897 161 N CB -0.491 37.865 38.487 -0.219 0.000 0.991 161 N HN 0.481 nan 8.380 nan 0.000 0.441 162 Y N 1.766 121.901 120.300 -0.276 0.000 2.096 162 Y HA -0.174 4.376 4.550 0.001 0.000 0.276 162 Y C -0.601 175.197 175.900 -0.171 0.000 1.209 162 Y CA 1.043 59.098 58.100 -0.075 0.000 1.137 162 Y CB -2.036 36.385 38.460 -0.065 0.000 0.956 162 Y HN 0.229 nan 8.280 nan 0.000 0.506 163 P HA -0.066 nan 4.420 nan 0.000 0.247 163 P C -0.293 176.894 177.300 -0.189 0.000 1.225 163 P CA 1.368 64.413 63.100 -0.091 0.000 0.768 163 P CB -0.632 31.042 31.700 -0.043 0.000 1.020 164 H N -3.891 114.905 119.070 -0.457 0.000 2.490 164 H HA 0.320 4.877 4.556 0.002 0.000 0.285 164 H C -0.337 174.380 175.328 -1.019 0.000 1.127 164 H CA -1.040 54.677 56.048 -0.552 0.000 0.993 164 H CB -1.240 28.304 29.762 -0.363 0.000 1.653 164 H HN -0.028 nan 8.280 nan 0.000 0.557 165 Y N -0.845 119.208 120.300 -0.412 0.000 2.682 165 Y HA 0.257 4.808 4.550 0.002 0.000 0.251 165 Y C 0.280 175.995 175.900 -0.308 0.000 1.172 165 Y CA -1.413 56.134 58.100 -0.921 0.000 1.186 165 Y CB 0.056 37.972 38.460 -0.908 0.000 1.216 165 Y HN 0.457 nan 8.280 nan 0.000 0.540 166 c N 1.878 120.495 118.600 0.029 0.000 2.251 166 c HA 0.435 5.006 4.570 0.002 0.000 0.323 166 c C -0.153 174.062 174.090 0.207 0.000 1.241 166 c CA -0.616 55.772 56.329 0.098 0.000 1.601 166 c CB -0.812 41.758 42.510 0.099 0.000 2.251 166 c HN 0.368 nan 8.230 nan 0.000 0.488 167 D N 3.764 124.329 120.400 0.274 0.000 2.456 167 D HA 0.138 4.779 4.640 0.002 0.000 0.219 167 D C 1.429 177.814 176.300 0.142 0.000 1.126 167 D CA 0.056 54.245 54.000 0.316 0.000 0.890 167 D CB 1.295 42.422 40.800 0.543 0.000 1.025 167 D HN 0.773 nan 8.370 nan 0.000 0.511 168 T N -0.480 114.132 114.554 0.097 0.000 3.163 168 T HA -0.118 4.234 4.350 0.002 0.000 0.260 168 T C 1.483 176.182 174.700 -0.002 0.000 1.156 168 T CA 1.063 63.185 62.100 0.037 0.000 1.072 168 T CB -0.333 68.562 68.868 0.044 0.000 0.937 168 T HN 0.329 nan 8.240 nan 0.000 0.528 169 T N -1.746 112.809 114.554 0.002 0.000 3.100 169 T HA 0.128 4.479 4.350 0.002 0.000 0.253 169 T C 0.739 175.378 174.700 -0.101 0.000 1.118 169 T CA -0.308 61.770 62.100 -0.036 0.000 1.058 169 T CB -0.147 68.708 68.868 -0.022 0.000 0.953 169 T HN 0.214 nan 8.240 nan 0.000 0.515 170 Q N 2.404 122.107 119.800 -0.161 0.000 2.337 170 Q HA 0.236 4.577 4.340 0.002 0.000 0.270 170 Q C 1.683 177.425 176.000 -0.431 0.000 1.002 170 Q CA 0.411 55.971 55.803 -0.405 0.000 0.888 170 Q CB 1.503 29.789 28.738 -0.752 0.000 1.222 170 Q HN 0.514 nan 8.270 nan 0.000 0.400 171 S N 2.906 118.377 115.700 -0.382 0.000 2.378 171 S HA -0.282 4.189 4.470 0.002 0.000 0.229 171 S C 1.530 176.028 174.600 -0.170 0.000 1.052 171 S CA 2.263 60.343 58.200 -0.201 0.000 1.084 171 S CB -0.697 62.461 63.200 -0.069 0.000 0.950 171 S HN 0.706 nan 8.310 nan 0.000 0.440 172 Y N 1.620 121.940 120.300 0.034 0.000 2.578 172 Y HA 0.523 5.074 4.550 0.002 0.000 0.297 172 Y C 1.660 177.572 175.900 0.021 0.000 1.176 172 Y CA -0.898 57.220 58.100 0.029 0.000 1.315 172 Y CB -1.473 37.005 38.460 0.031 0.000 1.031 172 Y HN 0.537 nan 8.280 nan 0.000 0.524 173 G N 0.556 109.318 108.800 -0.063 0.000 2.594 173 G HA2 -0.343 3.618 3.960 0.002 0.000 0.297 173 G HA3 -0.343 3.618 3.960 0.002 0.000 0.297 173 G C -0.380 174.571 174.900 0.086 0.000 1.273 173 G CA 0.374 45.481 45.100 0.011 0.000 0.974 173 G HN 0.653 nan 8.290 nan 0.000 0.552 174 c N 1.916 120.566 118.600 0.084 0.000 3.414 174 c HA 0.462 5.033 4.570 0.002 0.000 0.208 174 c C -0.406 173.849 174.090 0.275 0.000 1.422 174 c CA -0.025 56.376 56.329 0.121 0.000 1.437 174 c CB 0.590 43.184 42.510 0.141 0.000 1.850 174 c HN 0.655 nan 8.230 nan 0.000 0.481 175 P HA -0.199 nan 4.420 nan 0.000 0.216 175 P C 1.381 178.772 177.300 0.151 0.000 1.154 175 P CA 2.052 65.254 63.100 0.170 0.000 0.865 175 P CB 0.244 32.029 31.700 0.142 0.000 0.789 176 A N -0.819 122.103 122.820 0.169 0.000 2.235 176 A HA 0.430 4.751 4.320 0.002 0.000 0.208 176 A C 1.058 178.637 177.584 -0.007 0.000 1.172 176 A CA 0.778 52.812 52.037 -0.005 0.000 0.786 176 A CB -1.018 17.851 19.000 -0.218 0.000 0.804 176 A HN 0.444 nan 8.150 nan 0.000 0.479 177 G N -1.556 107.320 108.800 0.127 0.000 2.674 177 G HA2 -0.058 3.903 3.960 0.002 0.000 0.686 177 G HA3 -0.058 3.903 3.960 0.002 0.000 0.686 177 G C 0.174 175.167 174.900 0.154 0.000 1.195 177 G CA -0.152 45.015 45.100 0.112 0.000 0.776 177 G HN 0.126 nan 8.290 nan 0.000 0.654 178 Q N 0.169 120.049 119.800 0.133 0.000 2.118 178 Q HA -0.278 4.063 4.340 0.002 0.000 0.211 178 Q C 2.722 178.797 176.000 0.126 0.000 0.998 178 Q CA 2.698 58.578 55.803 0.128 0.000 0.872 178 Q CB -0.486 28.300 28.738 0.080 0.000 0.925 178 Q HN 1.556 nan 8.270 nan 0.000 0.414 179 A N 0.051 122.932 122.820 0.102 0.000 2.275 179 A HA 0.412 4.733 4.320 0.002 0.000 0.212 179 A C 1.921 179.574 177.584 0.116 0.000 1.201 179 A CA 0.680 52.798 52.037 0.135 0.000 0.843 179 A CB -0.026 19.075 19.000 0.169 0.000 0.873 179 A HN 0.315 nan 8.150 nan 0.000 0.492 180 A N -1.403 121.357 122.820 -0.099 0.000 2.208 180 A HA 0.206 4.527 4.320 0.002 0.000 0.209 180 A C 0.792 177.714 177.584 -1.103 0.000 1.161 180 A CA 0.478 52.197 52.037 -0.528 0.000 0.782 180 A CB -0.455 18.154 19.000 -0.652 0.000 0.816 180 A HN 0.501 nan 8.150 nan 0.000 0.477 181 Y N 0.163 120.141 120.300 -0.538 0.000 2.801 181 Y HA 0.284 4.835 4.550 0.002 0.000 0.318 181 Y C 0.390 175.897 175.900 -0.656 0.000 1.073 181 Y CA -1.540 56.095 58.100 -0.775 0.000 1.360 181 Y CB -0.874 37.273 38.460 -0.520 0.000 1.220 181 Y HN 0.487 nan 8.280 nan 0.000 0.536 182 Y N -1.513 118.466 120.300 -0.535 0.000 2.220 182 Y HA 0.612 5.163 4.550 0.001 0.000 0.347 182 Y C 1.068 176.584 175.900 -0.640 0.000 1.311 182 Y CA -1.868 55.799 58.100 -0.721 0.000 1.593 182 Y CB 0.002 37.784 38.460 -1.130 0.000 1.419 182 Y HN 0.105 nan 8.280 nan 0.000 0.614 183 G N 1.290 109.884 108.800 -0.343 0.000 2.360 183 G HA2 0.499 4.460 3.960 0.002 0.000 0.279 183 G HA3 0.499 4.460 3.960 0.002 0.000 0.279 183 G C -0.670 174.208 174.900 -0.035 0.000 1.189 183 G CA -0.968 44.008 45.100 -0.206 0.000 0.941 183 G HN 0.656 nan 8.290 nan 0.000 0.445 184 R N 1.610 122.074 120.500 -0.060 0.000 2.795 184 R HA 0.832 5.173 4.340 0.002 0.000 0.275 184 R C 0.315 176.600 176.300 -0.025 0.000 0.981 184 R CA -0.077 56.005 56.100 -0.030 0.000 0.917 184 R CB 2.069 32.322 30.300 -0.078 0.000 1.202 184 R HN 1.154 nan 8.270 nan 0.000 0.469 185 G N 1.365 110.174 108.800 0.016 0.000 2.685 185 G HA2 -0.171 3.790 3.960 0.002 0.000 0.387 185 G HA3 -0.171 3.790 3.960 0.002 0.000 0.387 185 G C -2.138 172.775 174.900 0.022 0.000 1.324 185 G CA -0.588 44.547 45.100 0.059 0.000 0.878 185 G HN 0.454 nan 8.290 nan 0.000 0.527 186 P HA 0.042 nan 4.420 nan 0.000 0.217 186 P C 1.771 178.971 177.300 -0.168 0.000 1.151 186 P CA 1.493 64.417 63.100 -0.293 0.000 0.828 186 P CB 0.222 31.654 31.700 -0.446 0.000 0.788 187 I N -1.157 119.358 120.570 -0.091 0.000 3.728 187 I HA 0.090 4.261 4.170 0.002 0.000 0.307 187 I C 0.313 176.373 176.117 -0.095 0.000 1.276 187 I CA 0.398 61.640 61.300 -0.097 0.000 1.285 187 I CB -0.767 37.209 38.000 -0.040 0.000 1.038 187 I HN -0.163 nan 8.210 nan 0.000 0.445 188 Q N 0.292 120.055 119.800 -0.063 0.000 2.470 188 Q HA -0.191 4.150 4.340 0.002 0.000 0.290 188 Q C -0.054 175.898 176.000 -0.081 0.000 1.353 188 Q CA 0.267 56.033 55.803 -0.061 0.000 0.787 188 Q CB -2.395 26.314 28.738 -0.047 0.000 1.158 188 Q HN 0.340 nan 8.270 nan 0.000 0.426 189 L N 0.945 122.117 121.223 -0.085 0.000 2.706 189 L HA -0.065 4.276 4.340 0.002 0.000 0.282 189 L C 0.162 176.970 176.870 -0.103 0.000 1.219 189 L CA 1.307 56.069 54.840 -0.131 0.000 0.935 189 L CB 0.347 42.187 42.059 -0.365 0.000 1.204 189 L HN 0.293 nan 8.230 nan 0.000 0.491 190 S N 3.318 119.021 115.700 0.006 0.000 2.632 190 S HA 0.770 5.241 4.470 0.002 0.000 0.289 190 S C -1.745 172.963 174.600 0.180 0.000 1.115 190 S CA -0.520 57.621 58.200 -0.100 0.000 0.889 190 S CB 1.133 63.959 63.200 -0.623 0.000 1.116 190 S HN 0.618 nan 8.310 nan 0.000 0.486 191 W N 1.861 123.132 121.300 -0.048 0.000 3.078 191 W HA -0.205 4.456 4.660 0.002 0.000 0.461 191 W C 0.815 177.095 176.519 -0.398 0.000 1.860 191 W CA 0.005 57.118 57.345 -0.387 0.000 0.459 191 W CB -1.268 27.499 29.460 -1.155 0.000 2.859 191 W HN 0.933 nan 8.180 nan 0.000 0.416 192 N N 1.950 120.452 118.700 -0.330 0.000 2.091 192 N HA -0.287 4.454 4.740 0.002 0.000 0.193 192 N C 1.368 176.890 175.510 0.021 0.000 1.021 192 N CA 2.715 55.484 53.050 -0.468 0.000 0.862 192 N CB -1.188 36.950 38.487 -0.582 0.000 1.018 192 N HN 0.633 nan 8.380 nan 0.000 0.429 193 F N 0.759 120.907 119.950 0.329 0.000 2.161 193 F HA 0.064 4.593 4.527 0.002 0.000 0.300 193 F C 1.907 177.858 175.800 0.252 0.000 1.089 193 F CA 0.811 59.021 58.000 0.351 0.000 1.282 193 F CB -1.067 38.108 39.000 0.293 0.000 1.010 193 F HN -0.131 nan 8.300 nan 0.000 0.485 194 N N -0.077 118.828 118.700 0.341 0.000 2.142 194 N HA -0.152 4.589 4.740 0.002 0.000 0.186 194 N C 1.730 177.215 175.510 -0.042 0.000 1.023 194 N CA 1.420 54.666 53.050 0.327 0.000 0.852 194 N CB -0.859 37.851 38.487 0.372 0.000 0.998 194 N HN 0.385 nan 8.380 nan 0.000 0.424 195 Y N 1.240 121.496 120.300 -0.074 0.000 2.200 195 Y HA -0.170 4.381 4.550 0.001 0.000 0.290 195 Y C 2.393 178.169 175.900 -0.206 0.000 1.137 195 Y CA 1.324 59.337 58.100 -0.144 0.000 1.163 195 Y CB -0.185 38.269 38.460 -0.011 0.000 0.988 195 Y HN -0.044 nan 8.280 nan 0.000 0.518 196 K N 0.848 121.216 120.400 -0.054 0.000 2.032 196 K HA -0.180 4.141 4.320 0.002 0.000 0.209 196 K C 2.076 178.558 176.600 -0.196 0.000 1.048 196 K CA 1.731 57.868 56.287 -0.248 0.000 0.927 196 K CB -0.790 31.314 32.500 -0.660 0.000 0.712 196 K HN 0.191 nan 8.250 nan 0.000 0.441 197 A N 0.696 123.450 122.820 -0.109 0.000 1.845 197 A HA 0.014 4.335 4.320 0.002 0.000 0.215 197 A C 2.465 179.813 177.584 -0.394 0.000 1.195 197 A CA 2.307 54.325 52.037 -0.031 0.000 0.616 197 A CB -1.392 17.809 19.000 0.334 0.000 0.832 197 A HN 0.464 nan 8.150 nan 0.000 0.443 198 A N -0.439 121.697 122.820 -1.140 0.000 1.892 198 A HA 0.008 4.329 4.320 0.002 0.000 0.218 198 A C 2.477 179.658 177.584 -0.671 0.000 1.188 198 A CA 2.329 53.386 52.037 -1.633 0.000 0.631 198 A CB -1.633 16.440 19.000 -1.545 0.000 0.822 198 A HN 0.879 nan 8.150 nan 0.000 0.447 199 G N -0.025 108.528 108.800 -0.412 0.000 2.553 199 G HA2 -0.342 3.619 3.960 0.002 0.000 0.218 199 G HA3 -0.342 3.619 3.960 0.002 0.000 0.218 199 G C 1.139 175.942 174.900 -0.161 0.000 1.195 199 G CA 1.408 46.378 45.100 -0.216 0.000 0.779 199 G HN 0.503 nan 8.290 nan 0.000 0.577 200 D N 0.932 121.249 120.400 -0.140 0.000 2.117 200 D HA 0.011 4.653 4.640 0.002 0.000 0.198 200 D C 2.798 179.074 176.300 -0.040 0.000 0.982 200 D CA 1.231 55.190 54.000 -0.069 0.000 0.828 200 D CB -0.617 40.161 40.800 -0.037 0.000 0.967 200 D HN 0.331 nan 8.370 nan 0.000 0.464 201 A N 0.448 123.244 122.820 -0.039 0.000 1.933 201 A HA -0.076 4.245 4.320 0.002 0.000 0.218 201 A C 2.162 179.751 177.584 0.008 0.000 1.175 201 A CA 0.920 52.991 52.037 0.057 0.000 0.628 201 A CB -0.575 18.572 19.000 0.246 0.000 0.814 201 A HN 0.238 nan 8.150 nan 0.000 0.444 202 L N -1.120 120.062 121.223 -0.067 0.000 2.607 202 L HA 0.249 4.591 4.340 0.002 0.000 0.228 202 L C 1.419 178.257 176.870 -0.054 0.000 1.123 202 L CA 0.338 55.144 54.840 -0.057 0.000 0.890 202 L CB -0.186 41.830 42.059 -0.072 0.000 1.103 202 L HN 0.519 nan 8.230 nan 0.000 0.468 203 G N 1.791 110.559 108.800 -0.053 0.000 2.323 203 G HA2 -0.288 3.673 3.960 0.002 0.000 0.292 203 G HA3 -0.288 3.673 3.960 0.002 0.000 0.292 203 G C -0.147 174.729 174.900 -0.040 0.000 1.040 203 G CA 0.210 45.285 45.100 -0.041 0.000 0.942 203 G HN 0.359 nan 8.290 nan 0.000 0.506 204 I N -0.422 120.118 120.570 -0.051 0.000 2.548 204 I HA 0.178 4.349 4.170 0.002 0.000 0.287 204 I C -0.162 175.929 176.117 -0.043 0.000 1.103 204 I CA -1.078 60.198 61.300 -0.040 0.000 1.049 204 I CB 1.855 39.831 38.000 -0.040 0.000 1.232 204 I HN 0.048 nan 8.210 nan 0.000 0.429 205 N N 6.803 125.487 118.700 -0.026 0.000 2.605 205 N HA 0.152 4.893 4.740 0.002 0.000 0.282 205 N C 0.579 176.087 175.510 -0.003 0.000 1.206 205 N CA 0.320 53.357 53.050 -0.022 0.000 1.074 205 N CB 0.356 38.835 38.487 -0.012 0.000 1.434 205 N HN 0.631 nan 8.380 nan 0.000 0.506 206 L N 1.882 123.104 121.223 -0.002 0.000 2.313 206 L HA -0.039 4.302 4.340 0.002 0.000 0.214 206 L C 1.901 178.851 176.870 0.134 0.000 1.119 206 L CA 0.200 55.083 54.840 0.070 0.000 0.809 206 L CB -0.165 41.935 42.059 0.068 0.000 0.933 206 L HN 0.407 nan 8.230 nan 0.000 0.449 207 L N 0.234 121.509 121.223 0.087 0.000 2.027 207 L HA -0.121 4.220 4.340 0.002 0.000 0.206 207 L C 2.640 179.602 176.870 0.153 0.000 1.074 207 L CA 2.028 56.953 54.840 0.143 0.000 0.745 207 L CB -0.592 41.460 42.059 -0.012 0.000 0.898 207 L HN 0.143 nan 8.230 nan 0.000 0.433 208 A N -0.746 122.115 122.820 0.067 0.000 1.877 208 A HA -0.173 4.148 4.320 0.002 0.000 0.216 208 A C 1.553 179.143 177.584 0.011 0.000 1.186 208 A CA 1.708 53.773 52.037 0.047 0.000 0.620 208 A CB -0.567 18.450 19.000 0.029 0.000 0.822 208 A HN 0.531 nan 8.150 nan 0.000 0.443 209 N N -0.532 118.170 118.700 0.003 0.000 2.914 209 N HA 0.215 4.956 4.740 0.002 0.000 0.304 209 N C -2.139 173.337 175.510 -0.057 0.000 1.727 209 N CA -2.122 50.928 53.050 0.001 0.000 0.986 209 N CB 0.762 39.263 38.487 0.024 0.000 1.297 209 N HN 0.109 nan 8.380 nan 0.000 0.490 210 P HA -0.179 nan 4.420 nan 0.000 0.216 210 P C 0.897 177.962 177.300 -0.392 0.000 1.150 210 P CA 1.288 64.071 63.100 -0.529 0.000 0.843 210 P CB 0.065 30.966 31.700 -1.331 0.000 0.787 211 Y N -0.246 119.901 120.300 -0.255 0.000 2.256 211 Y HA -0.140 4.411 4.550 0.002 0.000 0.288 211 Y C 2.695 178.545 175.900 -0.084 0.000 1.155 211 Y CA 0.651 58.648 58.100 -0.173 0.000 1.203 211 Y CB -1.542 36.837 38.460 -0.135 0.000 0.980 211 Y HN -0.169 nan 8.280 nan 0.000 0.530 212 L N -0.903 120.363 121.223 0.071 0.000 2.211 212 L HA -0.298 4.043 4.340 0.002 0.000 0.216 212 L C 2.088 178.996 176.870 0.063 0.000 1.092 212 L CA 0.906 55.783 54.840 0.062 0.000 0.767 212 L CB -0.469 41.617 42.059 0.046 0.000 0.894 212 L HN 0.150 nan 8.230 nan 0.000 0.437 213 V N -0.113 119.823 119.914 0.037 0.000 2.719 213 V HA -0.199 3.922 4.120 0.002 0.000 0.252 213 V C 2.273 178.377 176.094 0.017 0.000 1.065 213 V CA 1.843 64.165 62.300 0.038 0.000 1.086 213 V CB -0.401 31.435 31.823 0.021 0.000 0.700 213 V HN 0.645 nan 8.190 nan 0.000 0.467 214 E N -0.772 119.390 120.200 -0.063 0.000 2.472 214 E HA -0.084 4.268 4.350 0.002 0.000 0.196 214 E C 1.739 178.174 176.600 -0.276 0.000 1.033 214 E CA 0.267 56.514 56.400 -0.256 0.000 0.886 214 E CB 0.108 29.707 29.700 -0.167 0.000 0.944 214 E HN 0.628 nan 8.360 nan 0.000 0.492 215 Q N 0.493 120.301 119.800 0.012 0.000 2.200 215 Q HA 0.018 4.359 4.340 0.002 0.000 0.197 215 Q C 0.093 176.277 176.000 0.308 0.000 0.953 215 Q CA 0.795 56.664 55.803 0.109 0.000 0.851 215 Q CB 0.395 29.182 28.738 0.081 0.000 0.938 215 Q HN 0.088 nan 8.270 nan 0.000 0.488 216 D N -0.145 120.421 120.400 0.276 0.000 2.349 216 D HA 0.149 4.790 4.640 0.002 0.000 0.232 216 D C -2.127 174.248 176.300 0.124 0.000 1.071 216 D CA -2.400 51.708 54.000 0.180 0.000 0.832 216 D CB 1.710 42.564 40.800 0.091 0.000 1.086 216 D HN -0.192 nan 8.370 nan 0.000 0.504 217 P HA -0.096 nan 4.420 nan 0.000 0.216 217 P C 0.983 178.258 177.300 -0.042 0.000 1.150 217 P CA 1.375 64.163 63.100 -0.519 0.000 0.837 217 P CB 0.254 31.576 31.700 -0.631 0.000 0.786 218 A N -0.424 122.411 122.820 0.025 0.000 1.851 218 A HA -0.200 4.121 4.320 0.002 0.000 0.216 218 A C 2.386 180.039 177.584 0.114 0.000 1.195 218 A CA 2.166 54.258 52.037 0.092 0.000 0.622 218 A CB -1.766 17.254 19.000 0.034 0.000 0.831 218 A HN 0.022 nan 8.150 nan 0.000 0.444 219 V N -0.083 119.876 119.914 0.075 0.000 2.282 219 V HA -0.308 3.813 4.120 0.002 0.000 0.249 219 V C 3.092 179.239 176.094 0.087 0.000 1.057 219 V CA 2.204 64.546 62.300 0.070 0.000 1.032 219 V CB -1.332 30.521 31.823 0.051 0.000 0.645 219 V HN 0.665 nan 8.190 nan 0.000 0.447 220 A N -1.110 121.761 122.820 0.085 0.000 1.892 220 A HA -0.288 4.033 4.320 0.002 0.000 0.218 220 A C 1.948 179.544 177.584 0.019 0.000 1.188 220 A CA 2.297 54.364 52.037 0.050 0.000 0.631 220 A CB -0.947 18.125 19.000 0.120 0.000 0.822 220 A HN 0.681 nan 8.150 nan 0.000 0.447 221 W N 0.180 121.553 121.300 0.121 0.000 2.354 221 W HA -0.121 4.540 4.660 0.001 0.000 0.315 221 W C 2.397 178.975 176.519 0.099 0.000 1.206 221 W CA 1.269 58.674 57.345 0.101 0.000 1.290 221 W CB -0.096 29.372 29.460 0.013 0.000 1.152 221 W HN 0.191 nan 8.180 nan 0.000 0.489 222 K N -0.136 120.449 120.400 0.309 0.000 2.160 222 K HA -0.198 4.123 4.320 0.002 0.000 0.206 222 K C 1.808 178.590 176.600 0.303 0.000 1.047 222 K CA 2.081 58.522 56.287 0.256 0.000 0.930 222 K CB -1.097 31.498 32.500 0.159 0.000 0.720 222 K HN 0.362 nan 8.250 nan 0.000 0.450 223 T N -1.663 113.027 114.554 0.227 0.000 2.857 223 T HA -0.052 4.299 4.350 0.002 0.000 0.266 223 T C 2.214 177.151 174.700 0.396 0.000 1.048 223 T CA 1.125 63.372 62.100 0.244 0.000 1.139 223 T CB -0.593 68.305 68.868 0.051 0.000 0.874 223 T HN 0.266 nan 8.240 nan 0.000 0.455 224 G N 1.342 110.347 108.800 0.341 0.000 2.432 224 G HA2 0.012 3.974 3.960 0.002 0.000 0.219 224 G HA3 0.012 3.974 3.960 0.002 0.000 0.219 224 G C 1.516 176.696 174.900 0.467 0.000 1.135 224 G CA 0.572 45.929 45.100 0.427 0.000 0.767 224 G HN 0.517 nan 8.290 nan 0.000 0.550 225 L N -1.457 119.918 121.223 0.253 0.000 2.162 225 L HA 0.118 4.459 4.340 0.002 0.000 0.205 225 L C 2.544 179.239 176.870 -0.292 0.000 1.086 225 L CA 0.584 55.353 54.840 -0.118 0.000 0.778 225 L CB -0.375 41.608 42.059 -0.126 0.000 0.928 225 L HN 0.451 nan 8.230 nan 0.000 0.446 226 W N 0.548 121.772 121.300 -0.127 0.000 2.318 226 W HA -0.344 4.317 4.660 0.002 0.000 0.313 226 W C 2.607 179.051 176.519 -0.125 0.000 1.221 226 W CA 1.831 59.081 57.345 -0.157 0.000 1.266 226 W CB -0.638 28.916 29.460 0.156 0.000 1.150 226 W HN 0.102 nan 8.180 nan 0.000 0.496 227 Y N -0.082 120.155 120.300 -0.105 0.000 2.114 227 Y HA -0.298 4.253 4.550 0.002 0.000 0.284 227 Y C 2.582 178.326 175.900 -0.260 0.000 1.143 227 Y CA 2.544 60.419 58.100 -0.375 0.000 1.135 227 Y CB -1.412 37.080 38.460 0.052 0.000 0.980 227 Y HN 0.207 nan 8.280 nan 0.000 0.499 228 W N 1.235 122.583 121.300 0.080 0.000 2.318 228 W HA -0.295 4.366 4.660 0.002 0.000 0.313 228 W C 1.235 177.673 176.519 -0.134 0.000 1.221 228 W CA 2.238 59.628 57.345 0.075 0.000 1.266 228 W CB -0.358 29.165 29.460 0.105 0.000 1.150 228 W HN 0.236 nan 8.180 nan 0.000 0.496 229 N N -0.740 117.802 118.700 -0.264 0.000 2.299 229 N HA -0.067 4.674 4.740 0.002 0.000 0.187 229 N C 1.259 176.539 175.510 -0.384 0.000 1.099 229 N CA 1.354 54.183 53.050 -0.368 0.000 0.867 229 N CB 0.377 38.495 38.487 -0.614 0.000 0.974 229 N HN 0.133 nan 8.380 nan 0.000 0.477 230 S N -1.436 113.934 115.700 -0.550 0.000 2.787 230 S HA 0.229 4.700 4.470 0.002 0.000 0.255 230 S C 0.187 174.422 174.600 -0.609 0.000 1.051 230 S CA -0.435 57.459 58.200 -0.510 0.000 1.124 230 S CB 0.787 63.692 63.200 -0.492 0.000 1.104 230 S HN -0.136 nan 8.310 nan 0.000 0.623 231 Q N 1.672 121.002 119.800 -0.784 0.000 2.316 231 Q HA 0.510 4.851 4.340 0.002 0.000 0.264 231 Q C -0.411 175.248 176.000 -0.569 0.000 0.987 231 Q CA -0.335 54.950 55.803 -0.863 0.000 0.852 231 Q CB 1.646 29.399 28.738 -1.641 0.000 1.287 231 Q HN 0.163 nan 8.270 nan 0.000 0.448 232 N N 1.099 119.570 118.700 -0.382 0.000 2.376 232 N HA 0.019 4.760 4.740 0.002 0.000 0.177 232 N C 0.969 176.378 175.510 -0.169 0.000 1.024 232 N CA 0.946 53.851 53.050 -0.242 0.000 0.893 232 N CB 0.084 38.463 38.487 -0.180 0.000 0.980 232 N HN 0.851 nan 8.380 nan 0.000 0.439 233 G N 1.324 110.027 108.800 -0.161 0.000 2.582 233 G HA2 -0.272 3.689 3.960 0.002 0.000 0.300 233 G HA3 -0.272 3.689 3.960 0.002 0.000 0.300 233 G C -1.597 173.279 174.900 -0.041 0.000 1.300 233 G CA 0.375 45.469 45.100 -0.010 0.000 0.959 233 G HN 0.229 nan 8.290 nan 0.000 0.548 234 P HA 0.144 nan 4.420 nan 0.000 0.239 234 P C 1.231 178.500 177.300 -0.052 0.000 1.184 234 P CA 1.669 64.747 63.100 -0.036 0.000 0.760 234 P CB -0.323 31.369 31.700 -0.014 0.000 0.884 235 G N 0.152 108.915 108.800 -0.062 0.000 2.510 235 G HA2 0.341 4.302 3.960 0.002 0.000 0.280 235 G HA3 0.341 4.302 3.960 0.002 0.000 0.280 235 G C 0.528 175.372 174.900 -0.094 0.000 1.386 235 G CA 0.364 45.414 45.100 -0.083 0.000 1.047 235 G HN 0.153 nan 8.290 nan 0.000 0.527 236 T N -2.972 111.522 114.554 -0.100 0.000 3.111 236 T HA 0.404 4.755 4.350 0.002 0.000 0.284 236 T C 0.423 175.058 174.700 -0.108 0.000 0.983 236 T CA 0.250 62.294 62.100 -0.095 0.000 0.900 236 T CB -0.447 68.375 68.868 -0.077 0.000 1.132 236 T HN 0.753 nan 8.240 nan 0.000 0.531 237 M N -0.023 119.496 119.600 -0.134 0.000 2.682 237 M HA 0.566 5.047 4.480 0.002 0.000 0.272 237 M C -0.908 175.270 176.300 -0.205 0.000 1.232 237 M CA -0.887 54.322 55.300 -0.152 0.000 0.849 237 M CB 1.489 34.007 32.600 -0.138 0.000 1.695 237 M HN 0.002 nan 8.290 nan 0.000 0.481 238 T N -1.226 113.195 114.554 -0.222 0.000 2.919 238 T HA 0.372 4.723 4.350 0.002 0.000 0.302 238 T C -2.232 172.236 174.700 -0.386 0.000 1.031 238 T CA -0.964 60.956 62.100 -0.300 0.000 1.127 238 T CB 0.513 69.226 68.868 -0.259 0.000 0.952 238 T HN 0.546 nan 8.240 nan 0.000 0.540 239 P HA -0.204 nan 4.420 nan 0.000 0.216 239 P C 1.286 178.070 177.300 -0.859 0.000 1.154 239 P CA 1.572 64.086 63.100 -0.978 0.000 0.865 239 P CB -0.149 30.419 31.700 -1.887 0.000 0.789 240 H N -0.020 118.502 119.070 -0.913 0.000 2.265 240 H HA -0.180 4.377 4.556 0.002 0.000 0.293 240 H C 1.810 177.077 175.328 -0.102 0.000 1.089 240 H CA 2.309 58.222 56.048 -0.225 0.000 1.244 240 H CB -0.854 28.889 29.762 -0.030 0.000 1.355 240 H HN -0.021 nan 8.280 nan 0.000 0.485 241 N N 0.378 118.917 118.700 -0.267 0.000 2.149 241 N HA -0.146 4.595 4.740 0.002 0.000 0.188 241 N C 2.010 177.397 175.510 -0.206 0.000 1.019 241 N CA 1.312 54.209 53.050 -0.254 0.000 0.857 241 N CB -0.764 37.635 38.487 -0.145 0.000 0.997 241 N HN 0.590 nan 8.380 nan 0.000 0.426 242 A N 0.269 122.961 122.820 -0.213 0.000 2.024 242 A HA -0.092 4.229 4.320 0.002 0.000 0.220 242 A C 2.206 179.734 177.584 -0.094 0.000 1.164 242 A CA 1.059 52.998 52.037 -0.164 0.000 0.643 242 A CB -0.327 18.543 19.000 -0.217 0.000 0.806 242 A HN 0.172 nan 8.150 nan 0.000 0.451 243 I N -1.617 118.909 120.570 -0.075 0.000 2.512 243 I HA -0.047 4.124 4.170 0.002 0.000 0.247 243 I C 2.220 178.331 176.117 -0.009 0.000 1.094 243 I CA 0.637 61.959 61.300 0.037 0.000 1.427 243 I CB -0.052 38.067 38.000 0.199 0.000 1.149 243 I HN 0.067 nan 8.210 nan 0.000 0.438 244 V N 1.412 121.255 119.914 -0.118 0.000 2.720 244 V HA -0.211 3.910 4.120 0.002 0.000 0.256 244 V C 1.346 177.387 176.094 -0.088 0.000 1.082 244 V CA 1.512 63.731 62.300 -0.136 0.000 1.101 244 V CB -0.813 30.812 31.823 -0.330 0.000 0.693 244 V HN 0.449 nan 8.190 nan 0.000 0.479 245 N N -0.201 118.445 118.700 -0.090 0.000 2.236 245 N HA 0.079 4.821 4.740 0.002 0.000 0.196 245 N C 0.608 176.100 175.510 -0.029 0.000 1.114 245 N CA 0.061 53.077 53.050 -0.056 0.000 0.859 245 N CB -0.023 38.425 38.487 -0.066 0.000 0.982 245 N HN 0.340 nan 8.380 nan 0.000 0.493 246 N N -0.066 118.626 118.700 -0.013 0.000 2.776 246 N HA -0.192 4.549 4.740 0.002 0.000 0.249 246 N C 0.486 176.002 175.510 0.010 0.000 1.111 246 N CA 0.669 53.729 53.050 0.016 0.000 0.711 246 N CB -1.093 37.404 38.487 0.016 0.000 1.065 246 N HN 0.366 nan 8.380 nan 0.000 0.556 247 A N -0.294 122.520 122.820 -0.010 0.000 2.072 247 A HA 0.511 4.832 4.320 0.002 0.000 0.216 247 A C 1.236 178.821 177.584 0.002 0.000 1.156 247 A CA 1.627 53.654 52.037 -0.017 0.000 0.701 247 A CB -0.000 18.971 19.000 -0.048 0.000 0.816 247 A HN 1.482 nan 8.150 nan 0.000 0.458 248 G N -2.523 106.292 108.800 0.026 0.000 2.674 248 G HA2 -0.047 3.914 3.960 0.002 0.000 0.686 248 G HA3 -0.047 3.914 3.960 0.002 0.000 0.686 248 G C 0.072 175.006 174.900 0.057 0.000 1.195 248 G CA -0.104 45.043 45.100 0.078 0.000 0.776 248 G HN 0.770 nan 8.290 nan 0.000 0.654 249 F N 2.120 122.030 119.950 -0.067 0.000 2.111 249 F HA -0.121 4.407 4.527 0.002 0.000 0.300 249 F C 2.553 178.264 175.800 -0.147 0.000 1.088 249 F CA 3.523 61.391 58.000 -0.220 0.000 1.243 249 F CB -0.397 38.304 39.000 -0.498 0.000 0.996 249 F HN 0.887 nan 8.300 nan 0.000 0.483 250 G N -0.101 108.715 108.800 0.026 0.000 2.545 250 G HA2 -0.329 3.632 3.960 0.002 0.000 0.222 250 G HA3 -0.329 3.632 3.960 0.002 0.000 0.222 250 G C 1.539 176.339 174.900 -0.166 0.000 1.126 250 G CA 1.186 46.256 45.100 -0.051 0.000 0.754 250 G HN 0.396 nan 8.290 nan 0.000 0.583 251 E N 0.237 120.339 120.200 -0.162 0.000 2.208 251 E HA -0.090 4.261 4.350 0.002 0.000 0.193 251 E C 2.923 179.368 176.600 -0.258 0.000 0.988 251 E CA 1.400 57.696 56.400 -0.174 0.000 0.828 251 E CB -0.545 29.073 29.700 -0.136 0.000 0.763 251 E HN 0.666 nan 8.360 nan 0.000 0.478 252 T N -0.788 113.534 114.554 -0.386 0.000 2.821 252 T HA -0.058 4.294 4.350 0.002 0.000 0.267 252 T C 2.183 176.651 174.700 -0.388 0.000 1.046 252 T CA 0.690 62.514 62.100 -0.460 0.000 1.139 252 T CB -0.425 68.094 68.868 -0.583 0.000 0.871 252 T HN 0.052 nan 8.240 nan 0.000 0.454 253 I N 1.175 121.465 120.570 -0.466 0.000 2.118 253 I HA -0.203 3.968 4.170 0.002 0.000 0.241 253 I C 3.160 179.177 176.117 -0.167 0.000 1.070 253 I CA 1.806 62.928 61.300 -0.296 0.000 1.327 253 I CB -0.494 37.362 38.000 -0.240 0.000 1.034 253 I HN 0.215 nan 8.210 nan 0.000 0.405 254 R N 0.782 121.191 120.500 -0.152 0.000 2.094 254 R HA -0.193 4.148 4.340 0.002 0.000 0.239 254 R C 2.358 178.612 176.300 -0.077 0.000 1.137 254 R CA 2.259 58.300 56.100 -0.097 0.000 0.943 254 R CB -0.190 30.053 30.300 -0.095 0.000 0.850 254 R HN 0.245 nan 8.270 nan 0.000 0.433 255 S N -0.076 115.563 115.700 -0.102 0.000 2.481 255 S HA 0.005 4.476 4.470 0.002 0.000 0.231 255 S C 1.711 176.349 174.600 0.064 0.000 0.996 255 S CA 0.666 58.834 58.200 -0.053 0.000 0.942 255 S CB 0.039 63.166 63.200 -0.122 0.000 0.768 255 S HN 0.301 nan 8.310 nan 0.000 0.520 256 I N 0.574 121.145 120.570 0.002 0.000 2.512 256 I HA 0.086 4.257 4.170 0.002 0.000 0.247 256 I C 1.139 177.265 176.117 0.015 0.000 1.094 256 I CA 0.755 62.051 61.300 -0.006 0.000 1.427 256 I CB 0.203 38.159 38.000 -0.074 0.000 1.149 256 I HN 0.161 nan 8.210 nan 0.000 0.438 257 N N -0.190 118.513 118.700 0.004 0.000 2.545 257 N HA 0.147 4.888 4.740 0.002 0.000 0.283 257 N C 0.816 176.337 175.510 0.019 0.000 1.596 257 N CA 0.266 53.339 53.050 0.038 0.000 0.862 257 N CB 0.510 39.031 38.487 0.056 0.000 1.422 257 N HN 0.114 nan 8.380 nan 0.000 0.489 258 G N 0.113 108.911 108.800 -0.004 0.000 2.440 258 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 258 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 258 G C 1.526 176.424 174.900 -0.003 0.000 1.154 258 G CA 1.047 46.136 45.100 -0.018 0.000 0.767 258 G HN 0.419 nan 8.290 nan 0.000 0.552 259 A N 0.486 123.311 122.820 0.007 0.000 1.883 259 A HA 0.028 4.349 4.320 0.002 0.000 0.217 259 A C 2.450 180.048 177.584 0.023 0.000 1.186 259 A CA 1.509 53.552 52.037 0.010 0.000 0.624 259 A CB -0.406 18.601 19.000 0.012 0.000 0.822 259 A HN 0.373 nan 8.150 nan 0.000 0.444 260 L N -1.566 119.681 121.223 0.041 0.000 2.162 260 L HA -0.075 4.266 4.340 0.002 0.000 0.205 260 L C 2.543 179.437 176.870 0.040 0.000 1.086 260 L CA 1.316 56.186 54.840 0.051 0.000 0.778 260 L CB -0.367 41.740 42.059 0.080 0.000 0.928 260 L HN 0.474 nan 8.230 nan 0.000 0.446 261 E N -1.130 119.089 120.200 0.031 0.000 2.132 261 E HA 0.018 4.370 4.350 0.002 0.000 0.193 261 E C 0.999 177.604 176.600 0.008 0.000 0.951 261 E CA 0.035 56.448 56.400 0.021 0.000 0.843 261 E CB 0.227 29.933 29.700 0.010 0.000 0.807 261 E HN 0.372 nan 8.360 nan 0.000 0.467 262 c N 1.577 120.175 118.600 -0.003 0.000 2.713 262 c HA 0.061 4.632 4.570 0.002 0.000 0.330 262 c C 1.087 175.177 174.090 -0.001 0.000 1.416 262 c CA -0.417 55.907 56.329 -0.008 0.000 2.351 262 c CB -0.264 42.234 42.510 -0.020 0.000 2.388 262 c HN 0.570 nan 8.230 nan 0.000 0.729 263 N N 0.202 118.900 118.700 -0.002 0.000 2.714 263 N HA -0.212 4.529 4.740 0.002 0.000 0.250 263 N C 0.781 176.293 175.510 0.004 0.000 1.117 263 N CA 1.479 54.529 53.050 -0.001 0.000 0.719 263 N CB -1.386 37.098 38.487 -0.004 0.000 1.081 263 N HN 1.417 nan 8.380 nan 0.000 0.557 264 G N -1.973 106.832 108.800 0.008 0.000 2.176 264 G HA2 -0.305 3.656 3.960 0.002 0.000 0.253 264 G HA3 -0.305 3.656 3.960 0.002 0.000 0.253 264 G C 1.206 176.115 174.900 0.015 0.000 0.979 264 G CA 0.943 46.051 45.100 0.012 0.000 0.641 264 G HN 0.774 nan 8.290 nan 0.000 0.530 265 G N 0.270 109.079 108.800 0.015 0.000 2.628 265 G HA2 -0.136 3.825 3.960 0.002 0.000 0.217 265 G HA3 -0.136 3.825 3.960 0.002 0.000 0.217 265 G C 0.712 175.629 174.900 0.028 0.000 1.240 265 G CA 1.286 46.398 45.100 0.021 0.000 0.792 265 G HN 0.968 nan 8.290 nan 0.000 0.593 266 N N 0.065 118.783 118.700 0.031 0.000 2.727 266 N HA 0.257 4.998 4.740 0.002 0.000 0.252 266 N C -2.170 173.361 175.510 0.036 0.000 1.283 266 N CA -1.376 51.697 53.050 0.039 0.000 0.782 266 N CB 1.934 40.454 38.487 0.054 0.000 1.199 266 N HN -0.111 nan 8.380 nan 0.000 0.520 267 P HA -0.135 nan 4.420 nan 0.000 0.216 267 P C 1.199 178.521 177.300 0.037 0.000 1.150 267 P CA 1.126 64.244 63.100 0.030 0.000 0.843 267 P CB 0.312 32.028 31.700 0.026 0.000 0.787 268 A N -0.779 122.068 122.820 0.045 0.000 1.908 268 A HA -0.271 4.050 4.320 0.002 0.000 0.218 268 A C 2.339 179.970 177.584 0.078 0.000 1.181 268 A CA 1.792 53.864 52.037 0.057 0.000 0.627 268 A CB -1.325 17.712 19.000 0.060 0.000 0.818 268 A HN 0.096 nan 8.150 nan 0.000 0.445 269 Q N -0.514 119.336 119.800 0.083 0.000 2.079 269 Q HA -0.040 4.301 4.340 0.002 0.000 0.200 269 Q C 2.164 178.146 176.000 -0.030 0.000 0.974 269 Q CA 1.504 57.366 55.803 0.099 0.000 0.840 269 Q CB -0.672 28.135 28.738 0.114 0.000 0.898 269 Q HN 0.413 nan 8.270 nan 0.000 0.430 270 V N 0.249 120.158 119.914 -0.008 0.000 2.295 270 V HA -0.300 3.821 4.120 0.002 0.000 0.246 270 V C 2.266 178.374 176.094 0.023 0.000 1.049 270 V CA 1.999 64.295 62.300 -0.007 0.000 1.024 270 V CB -0.536 31.296 31.823 0.015 0.000 0.648 270 V HN 0.359 nan 8.190 nan 0.000 0.447 271 Q N 0.331 120.151 119.800 0.034 0.000 2.029 271 Q HA -0.248 4.093 4.340 0.002 0.000 0.209 271 Q C 2.517 178.541 176.000 0.041 0.000 0.999 271 Q CA 2.599 58.426 55.803 0.040 0.000 0.857 271 Q CB -0.596 28.166 28.738 0.040 0.000 0.926 271 Q HN 0.655 nan 8.270 nan 0.000 0.415 272 S N -0.713 115.022 115.700 0.059 0.000 2.399 272 S HA -0.152 4.319 4.470 0.002 0.000 0.231 272 S C 1.824 176.468 174.600 0.074 0.000 1.022 272 S CA 1.056 59.316 58.200 0.101 0.000 0.983 272 S CB -0.119 63.212 63.200 0.217 0.000 0.803 272 S HN 0.354 nan 8.310 nan 0.000 0.480 273 R N 0.116 120.593 120.500 -0.038 0.000 2.057 273 R HA 0.113 4.454 4.340 0.002 0.000 0.229 273 R C 2.369 178.721 176.300 0.086 0.000 1.136 273 R CA 1.662 57.764 56.100 0.003 0.000 0.952 273 R CB -0.607 29.677 30.300 -0.026 0.000 0.848 273 R HN 0.446 nan 8.270 nan 0.000 0.430 274 I N 1.606 122.236 120.570 0.099 0.000 2.151 274 I HA -0.352 3.819 4.170 0.002 0.000 0.243 274 I C 1.836 177.914 176.117 -0.064 0.000 1.080 274 I CA 1.326 62.623 61.300 -0.005 0.000 1.339 274 I CB -0.401 37.639 38.000 0.066 0.000 1.039 274 I HN 0.179 nan 8.210 nan 0.000 0.409 275 N N 0.789 119.469 118.700 -0.034 0.000 2.061 275 N HA -0.249 4.492 4.740 0.002 0.000 0.193 275 N C 1.801 177.240 175.510 -0.118 0.000 1.030 275 N CA 1.381 54.399 53.050 -0.054 0.000 0.856 275 N CB -0.377 38.100 38.487 -0.016 0.000 1.023 275 N HN 0.253 nan 8.380 nan 0.000 0.424 276 K N -0.009 120.299 120.400 -0.154 0.000 2.097 276 K HA -0.060 4.261 4.320 0.002 0.000 0.206 276 K C 1.873 178.139 176.600 -0.557 0.000 1.049 276 K CA 0.670 56.731 56.287 -0.378 0.000 0.933 276 K CB -0.434 31.850 32.500 -0.359 0.000 0.717 276 K HN 0.063 nan 8.250 nan 0.000 0.442 277 F N 1.330 120.951 119.950 -0.548 0.000 2.051 277 F HA -0.217 4.311 4.527 0.002 0.000 0.296 277 F C 2.062 177.663 175.800 -0.332 0.000 1.122 277 F CA 2.016 59.677 58.000 -0.565 0.000 1.201 277 F CB -1.089 37.243 39.000 -1.113 0.000 0.978 277 F HN 0.018 nan 8.300 nan 0.000 0.472 278 T N 0.584 114.900 114.554 -0.396 0.000 2.620 278 T HA -0.337 4.014 4.350 0.002 0.000 0.267 278 T C 1.936 176.511 174.700 -0.209 0.000 1.044 278 T CA 2.289 64.194 62.100 -0.325 0.000 1.161 278 T CB -0.377 68.386 68.868 -0.175 0.000 0.862 278 T HN 0.443 nan 8.240 nan 0.000 0.438 279 Q N -0.561 119.167 119.800 -0.119 0.000 2.061 279 Q HA -0.100 4.241 4.340 0.002 0.000 0.204 279 Q C 2.182 178.312 176.000 0.217 0.000 0.984 279 Q CA 1.510 57.344 55.803 0.052 0.000 0.846 279 Q CB -0.264 28.552 28.738 0.130 0.000 0.902 279 Q HN 0.491 nan 8.270 nan 0.000 0.421 280 F N 0.494 120.351 119.950 -0.155 0.000 2.325 280 F HA -0.084 4.444 4.527 0.002 0.000 0.299 280 F C 2.634 178.342 175.800 -0.155 0.000 1.090 280 F CA 1.368 59.294 58.000 -0.124 0.000 1.392 280 F CB -1.335 37.638 39.000 -0.045 0.000 1.053 280 F HN 0.138 nan 8.300 nan 0.000 0.521 281 T N -1.952 112.546 114.554 -0.092 0.000 2.867 281 T HA -0.201 4.150 4.350 0.002 0.000 0.268 281 T C 1.811 176.440 174.700 -0.118 0.000 1.057 281 T CA 1.139 63.120 62.100 -0.197 0.000 1.136 281 T CB -0.489 68.114 68.868 -0.443 0.000 0.874 281 T HN 0.271 nan 8.240 nan 0.000 0.466 282 Q N 0.768 120.512 119.800 -0.093 0.000 1.967 282 Q HA 0.056 4.397 4.340 0.002 0.000 0.202 282 Q C 2.407 178.376 176.000 -0.051 0.000 0.985 282 Q CA 1.586 57.350 55.803 -0.063 0.000 0.839 282 Q CB -0.465 28.244 28.738 -0.049 0.000 0.906 282 Q HN 0.480 nan 8.270 nan 0.000 0.423 283 I N 0.631 121.176 120.570 -0.043 0.000 2.229 283 I HA -0.322 3.849 4.170 0.002 0.000 0.250 283 I C 1.913 177.987 176.117 -0.072 0.000 1.096 283 I CA 1.203 62.457 61.300 -0.077 0.000 1.358 283 I CB -0.158 37.748 38.000 -0.155 0.000 1.047 283 I HN 0.255 nan 8.210 nan 0.000 0.422 284 L N 0.065 121.255 121.223 -0.055 0.000 2.567 284 L HA 0.173 4.514 4.340 0.002 0.000 0.225 284 L C 1.128 177.966 176.870 -0.053 0.000 1.119 284 L CA 0.364 55.172 54.840 -0.053 0.000 0.871 284 L CB -0.474 41.564 42.059 -0.035 0.000 1.036 284 L HN 0.490 nan 8.230 nan 0.000 0.459 285 G N 1.587 110.355 108.800 -0.053 0.000 2.370 285 G HA2 -0.256 3.705 3.960 0.002 0.000 0.295 285 G HA3 -0.256 3.705 3.960 0.002 0.000 0.295 285 G C 0.054 174.925 174.900 -0.048 0.000 1.045 285 G CA 0.720 45.791 45.100 -0.049 0.000 1.199 285 G HN 0.345 nan 8.290 nan 0.000 0.513 286 T N -1.101 113.418 114.554 -0.058 0.000 2.754 286 T HA 0.835 5.186 4.350 0.002 0.000 0.296 286 T C 0.316 174.968 174.700 -0.079 0.000 1.205 286 T CA 0.726 62.795 62.100 -0.051 0.000 1.009 286 T CB 1.557 70.405 68.868 -0.033 0.000 1.368 286 T HN 1.277 nan 8.240 nan 0.000 0.509 287 T N -0.547 113.971 114.554 -0.061 0.000 2.925 287 T HA 0.442 4.793 4.350 0.002 0.000 0.285 287 T C 1.675 176.314 174.700 -0.102 0.000 1.021 287 T CA 0.145 62.197 62.100 -0.080 0.000 1.042 287 T CB 1.067 69.914 68.868 -0.035 0.000 1.037 287 T HN 0.829 nan 8.240 nan 0.000 0.481 288 T N -0.620 113.840 114.554 -0.156 0.000 2.788 288 T HA 0.318 4.669 4.350 0.002 0.000 0.268 288 T C 1.528 176.321 174.700 0.155 0.000 1.044 288 T CA 0.730 62.750 62.100 -0.132 0.000 1.139 288 T CB -1.325 67.462 68.868 -0.136 0.000 0.867 288 T HN 1.937 nan 8.240 nan 0.000 0.454 289 G N 2.214 111.069 108.800 0.092 0.000 2.693 289 G HA2 0.016 3.977 3.960 0.002 0.000 0.226 289 G HA3 0.016 3.977 3.960 0.002 0.000 0.226 289 G C -2.765 172.210 174.900 0.125 0.000 1.354 289 G CA -0.430 44.740 45.100 0.117 0.000 0.873 289 G HN 0.695 nan 8.290 nan 0.000 0.562 290 P HA 0.395 nan 4.420 nan 0.000 0.287 290 P C -0.223 177.144 177.300 0.112 0.000 1.296 290 P CA -0.491 62.664 63.100 0.091 0.000 0.811 290 P CB 0.415 32.153 31.700 0.062 0.000 1.211 291 N N -0.314 118.437 118.700 0.085 0.000 2.642 291 N HA -0.148 4.593 4.740 0.002 0.000 0.269 291 N C 0.552 176.132 175.510 0.117 0.000 1.073 291 N CA 0.395 53.492 53.050 0.078 0.000 0.748 291 N CB -1.263 37.254 38.487 0.051 0.000 0.894 291 N HN 0.388 nan 8.380 nan 0.000 0.548 292 L N -1.144 120.164 121.223 0.141 0.000 2.354 292 L HA 0.082 4.423 4.340 0.002 0.000 0.212 292 L C 1.404 178.385 176.870 0.185 0.000 1.091 292 L CA 0.452 55.424 54.840 0.220 0.000 0.828 292 L CB -0.042 42.139 42.059 0.203 0.000 0.973 292 L HN 0.127 nan 8.230 nan 0.000 0.461 293 S N -0.843 114.921 115.700 0.107 0.000 2.596 293 S HA 0.301 4.772 4.470 0.002 0.000 0.260 293 S C -0.048 174.575 174.600 0.038 0.000 1.336 293 S CA -0.354 57.888 58.200 0.069 0.000 0.993 293 S CB 0.959 64.187 63.200 0.046 0.000 0.923 293 S HN 0.495 nan 8.310 nan 0.000 0.567 294 c N 0.000 118.610 118.600 0.017 0.000 2.653 294 c HA 0.000 4.571 4.570 0.002 0.000 0.325 294 c CA 0.000 56.326 56.329 -0.006 0.000 1.963 294 c CB 0.000 42.490 42.510 -0.033 0.000 2.134 294 c HN 0.000 nan 8.230 nan 0.000 0.568