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 2j0h_1_C DATA FIRST_RESID 73 DATA SEQUENCE cLTGPRTcKD LLDRGHFLSG WHTIYLPDcR PLTVLcDMDT DGGGWTVFQR DATA SEQUENCE RVDGSVDFYR DWATYKQGFG SRLGEFWLGN DNIHALTAQG TSELRTDLVD DATA SEQUENCE FEDNYQFAKY RSFKVADEAE KYNLVLGAFV EGSAGDSLTF HNNQSFSTKD DATA SEQUENCE QDNDLNTGNc AVMFQGAWWY KNcHTSNLNG RYLRGTHGSF ANGINWKSGK DATA SEQUENCE GYNYSYKVSE MKVRPA 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 73 c HA 0.000 nan 4.570 nan 0.000 0.325 73 c C 0.000 173.917 174.090 -0.289 0.000 1.270 73 c CA 0.000 56.001 56.329 -0.546 0.000 1.963 73 c CB 0.000 42.357 42.510 -0.255 0.000 2.134 74 L N 0.032 121.153 121.223 -0.170 0.000 3.832 74 L HA -0.370 3.972 4.340 0.003 0.000 0.359 74 L C 2.012 178.831 176.870 -0.085 0.000 2.750 74 L CA 3.004 57.788 54.840 -0.094 0.000 2.342 74 L CB -1.615 40.399 42.059 -0.075 0.000 2.206 74 L HN 1.103 nan 8.230 nan 0.000 0.725 75 T N -2.275 112.216 114.554 -0.105 0.000 2.706 75 T HA 0.135 4.487 4.350 0.003 0.000 0.255 75 T C 1.222 175.880 174.700 -0.070 0.000 1.048 75 T CA 0.630 62.684 62.100 -0.077 0.000 1.153 75 T CB -1.026 67.799 68.868 -0.072 0.000 0.865 75 T HN 0.643 nan 8.240 nan 0.000 0.414 76 G N 3.572 112.306 108.800 -0.110 0.000 2.939 76 G HA2 0.319 4.281 3.960 0.003 0.000 0.257 76 G HA3 0.319 4.281 3.960 0.003 0.000 0.257 76 G C -2.498 172.427 174.900 0.041 0.000 1.259 76 G CA -0.833 44.239 45.100 -0.046 0.000 0.928 76 G HN 0.390 nan 8.290 nan 0.000 0.615 77 P HA 0.268 nan 4.420 nan 0.000 0.276 77 P C 0.493 177.855 177.300 0.104 0.000 1.235 77 P CA -0.426 62.711 63.100 0.063 0.000 0.772 77 P CB 1.258 32.954 31.700 -0.007 0.000 0.871 78 R N 0.912 121.429 120.500 0.029 0.000 2.156 78 R HA 0.132 4.474 4.340 0.003 0.000 0.207 78 R C 0.853 177.144 176.300 -0.016 0.000 1.040 78 R CA 1.085 57.200 56.100 0.026 0.000 1.013 78 R CB 0.041 30.343 30.300 0.002 0.000 0.931 78 R HN 0.646 nan 8.270 nan 0.000 0.465 79 T N -5.160 109.363 114.554 -0.053 0.000 2.787 79 T HA 0.158 4.510 4.350 0.003 0.000 0.297 79 T C 1.078 175.704 174.700 -0.123 0.000 1.221 79 T CA -0.851 61.202 62.100 -0.079 0.000 1.006 79 T CB 1.434 70.252 68.868 -0.083 0.000 1.328 79 T HN -0.005 nan 8.240 nan 0.000 0.509 80 c N 0.554 119.075 118.600 -0.132 0.000 2.422 80 c HA 0.050 4.622 4.570 0.003 0.000 0.279 80 c C 2.672 176.636 174.090 -0.210 0.000 1.305 80 c CA 0.865 57.083 56.329 -0.185 0.000 1.757 80 c CB -1.164 41.264 42.510 -0.137 0.000 1.962 80 c HN 0.995 nan 8.230 nan 0.000 0.499 81 K N 1.690 121.975 120.400 -0.192 0.000 2.057 81 K HA -0.114 4.208 4.320 0.003 0.000 0.207 81 K C 1.457 177.954 176.600 -0.172 0.000 1.049 81 K CA 1.705 57.871 56.287 -0.202 0.000 0.931 81 K CB -0.684 31.693 32.500 -0.205 0.000 0.714 81 K HN 0.411 nan 8.250 nan 0.000 0.440 82 D N 0.324 120.636 120.400 -0.147 0.000 2.106 82 D HA -0.189 4.453 4.640 0.003 0.000 0.191 82 D C 2.015 178.223 176.300 -0.153 0.000 0.997 82 D CA 1.312 55.237 54.000 -0.124 0.000 0.834 82 D CB -0.333 40.412 40.800 -0.092 0.000 0.956 82 D HN 0.168 nan 8.370 nan 0.000 0.448 83 L N 0.117 121.205 121.223 -0.225 0.000 2.042 83 L HA -0.192 4.150 4.340 0.003 0.000 0.210 83 L C 2.438 179.174 176.870 -0.224 0.000 1.076 83 L CA 0.538 55.180 54.840 -0.329 0.000 0.749 83 L CB -0.325 41.367 42.059 -0.612 0.000 0.893 83 L HN 0.086 nan 8.230 nan 0.000 0.432 84 L N -0.242 120.828 121.223 -0.255 0.000 2.027 84 L HA -0.210 4.132 4.340 0.003 0.000 0.206 84 L C 1.950 178.651 176.870 -0.281 0.000 1.074 84 L CA 1.894 56.562 54.840 -0.288 0.000 0.745 84 L CB -0.708 41.213 42.059 -0.230 0.000 0.898 84 L HN 0.166 nan 8.230 nan 0.000 0.433 85 D N -0.238 120.052 120.400 -0.183 0.000 2.221 85 D HA -0.138 4.504 4.640 0.003 0.000 0.204 85 D C 1.918 178.148 176.300 -0.116 0.000 0.982 85 D CA 1.040 54.961 54.000 -0.132 0.000 0.857 85 D CB -0.043 40.697 40.800 -0.098 0.000 0.934 85 D HN 0.436 nan 8.370 nan 0.000 0.475 86 R N -0.864 119.574 120.500 -0.103 0.000 2.359 86 R HA 0.282 4.624 4.340 0.003 0.000 0.231 86 R C 0.995 177.237 176.300 -0.097 0.000 0.913 86 R CA 0.479 56.553 56.100 -0.044 0.000 1.075 86 R CB 0.723 31.044 30.300 0.035 0.000 1.087 86 R HN 0.093 nan 8.270 nan 0.000 0.515 87 G N 1.222 109.838 108.800 -0.307 0.000 2.134 87 G HA2 -0.222 3.740 3.960 0.003 0.000 0.209 87 G HA3 -0.222 3.740 3.960 0.003 0.000 0.209 87 G C -0.653 173.843 174.900 -0.673 0.000 0.993 87 G CA -0.466 44.269 45.100 -0.609 0.000 0.669 87 G HN 0.426 nan 8.290 nan 0.000 0.519 88 H N -0.128 118.645 119.070 -0.494 0.000 2.969 88 H HA 0.523 5.081 4.556 0.004 0.000 0.269 88 H C 0.803 175.922 175.328 -0.348 0.000 1.223 88 H CA -0.534 55.348 56.048 -0.276 0.000 1.400 88 H CB 0.029 29.668 29.762 -0.205 0.000 1.500 88 H HN 0.227 nan 8.280 nan 0.000 0.486 89 F N 1.099 121.090 119.950 0.068 0.000 2.754 89 F HA 0.106 4.635 4.527 0.004 0.000 0.297 89 F C 0.219 176.049 175.800 0.050 0.000 1.122 89 F CA -0.153 57.869 58.000 0.036 0.000 1.400 89 F CB 0.387 39.392 39.000 0.008 0.000 1.117 89 F HN 0.327 nan 8.300 nan 0.000 0.587 90 L N 0.313 121.678 121.223 0.236 0.000 2.276 90 L HA 0.295 4.637 4.340 0.003 0.000 0.286 90 L C 0.602 177.581 176.870 0.182 0.000 1.061 90 L CA -0.455 54.493 54.840 0.181 0.000 0.807 90 L CB 0.909 43.065 42.059 0.161 0.000 1.177 90 L HN -0.170 nan 8.230 nan 0.000 0.429 91 S N 1.709 117.480 115.700 0.119 0.000 2.563 91 S HA 0.631 5.103 4.470 0.003 0.000 0.284 91 S C 0.410 175.066 174.600 0.093 0.000 1.331 91 S CA 0.427 58.681 58.200 0.092 0.000 1.047 91 S CB 0.546 63.764 63.200 0.030 0.000 0.859 91 S HN 1.014 nan 8.310 nan 0.000 0.514 92 G N 1.095 109.926 108.800 0.051 0.000 2.359 92 G HA2 0.205 4.168 3.960 0.003 0.000 0.293 92 G HA3 0.205 4.168 3.960 0.003 0.000 0.293 92 G C -2.164 172.630 174.900 -0.176 0.000 1.300 92 G CA -1.157 43.900 45.100 -0.072 0.000 0.888 92 G HN 0.586 nan 8.290 nan 0.000 0.541 93 W N 1.225 122.426 121.300 -0.164 0.000 2.387 93 W HA 0.657 5.320 4.660 0.004 0.000 0.310 93 W C 0.297 176.637 176.519 -0.299 0.000 1.181 93 W CA 0.158 57.411 57.345 -0.153 0.000 1.333 93 W CB 0.675 30.042 29.460 -0.154 0.000 1.286 93 W HN 0.546 nan 8.180 nan 0.000 0.455 94 H N 0.001 119.115 119.070 0.074 0.000 2.731 94 H HA 0.440 4.998 4.556 0.003 0.000 0.368 94 H C 0.019 175.331 175.328 -0.027 0.000 1.168 94 H CA -1.087 54.959 56.048 -0.003 0.000 1.181 94 H CB 1.710 31.406 29.762 -0.111 0.000 1.743 94 H HN 0.147 nan 8.280 nan 0.000 0.547 95 T N 1.921 116.505 114.554 0.049 0.000 2.771 95 T HA 0.569 4.922 4.350 0.003 0.000 0.291 95 T C -0.035 174.549 174.700 -0.194 0.000 0.954 95 T CA -0.688 61.356 62.100 -0.093 0.000 1.045 95 T CB -0.360 68.423 68.868 -0.142 0.000 0.917 95 T HN 0.552 nan 8.240 nan 0.000 0.484 96 I N 1.538 121.950 120.570 -0.264 0.000 3.067 96 I HA 0.695 4.867 4.170 0.003 0.000 0.312 96 I C -1.537 174.299 176.117 -0.468 0.000 1.073 96 I CA -1.784 59.365 61.300 -0.252 0.000 1.016 96 I CB 1.800 39.734 38.000 -0.110 0.000 1.227 96 I HN 0.488 nan 8.210 nan 0.000 0.456 97 Y N 2.712 122.996 120.300 -0.026 0.000 2.335 97 Y HA 0.604 5.156 4.550 0.003 0.000 0.338 97 Y C 0.003 175.887 175.900 -0.027 0.000 0.977 97 Y CA -0.557 57.531 58.100 -0.021 0.000 1.114 97 Y CB 1.614 40.062 38.460 -0.021 0.000 1.182 97 Y HN 0.384 nan 8.280 nan 0.000 0.463 98 L N 5.018 126.288 121.223 0.078 0.000 2.479 98 L HA 0.240 4.582 4.340 0.003 0.000 0.248 98 L C -1.258 175.632 176.870 0.034 0.000 1.205 98 L CA -1.756 53.100 54.840 0.028 0.000 0.817 98 L CB 0.405 42.465 42.059 0.002 0.000 1.162 98 L HN 0.439 nan 8.230 nan 0.000 0.486 99 P HA -0.150 nan 4.420 nan 0.000 0.227 99 P C -0.096 177.209 177.300 0.008 0.000 1.145 99 P CA 1.063 64.161 63.100 -0.003 0.000 0.769 99 P CB -0.075 31.608 31.700 -0.029 0.000 0.769 100 D N -4.491 115.922 120.400 0.021 0.000 2.469 100 D HA 0.078 4.720 4.640 0.003 0.000 0.213 100 D C 0.173 176.503 176.300 0.049 0.000 1.135 100 D CA -0.289 53.727 54.000 0.028 0.000 0.834 100 D CB -0.932 39.883 40.800 0.025 0.000 1.009 100 D HN -0.033 nan 8.370 nan 0.000 0.507 101 c N -0.048 118.600 118.600 0.081 0.000 4.497 101 c HA -0.189 4.383 4.570 0.003 0.000 0.268 101 c C 0.763 174.966 174.090 0.189 0.000 1.343 101 c CA -0.368 56.046 56.329 0.142 0.000 1.742 101 c CB -2.876 39.672 42.510 0.065 0.000 1.450 101 c HN 0.537 nan 8.230 nan 0.000 0.733 102 R N 2.055 122.624 120.500 0.114 0.000 2.442 102 R HA 0.315 4.657 4.340 0.003 0.000 0.291 102 R C -2.020 174.301 176.300 0.035 0.000 1.069 102 R CA -0.765 55.382 56.100 0.079 0.000 1.022 102 R CB 0.714 31.038 30.300 0.038 0.000 0.976 102 R HN 0.313 nan 8.270 nan 0.000 0.443 103 P HA 0.083 nan 4.420 nan 0.000 0.281 103 P C -1.100 176.077 177.300 -0.206 0.000 1.252 103 P CA 0.007 62.933 63.100 -0.290 0.000 0.778 103 P CB 0.921 32.506 31.700 -0.192 0.000 0.895 104 L N 3.222 124.295 121.223 -0.250 0.000 2.457 104 L HA 0.235 4.577 4.340 0.003 0.000 0.266 104 L C -0.360 176.454 176.870 -0.094 0.000 0.979 104 L CA -0.380 54.384 54.840 -0.127 0.000 0.857 104 L CB 1.880 43.890 42.059 -0.082 0.000 1.213 104 L HN 0.261 nan 8.230 nan 0.000 0.418 105 T N 3.973 118.497 114.554 -0.050 0.000 2.750 105 T HA 0.248 4.600 4.350 0.003 0.000 0.286 105 T C 0.209 175.040 174.700 0.219 0.000 0.911 105 T CA -0.046 62.081 62.100 0.046 0.000 1.130 105 T CB 0.312 69.179 68.868 -0.001 0.000 0.873 105 T HN 0.436 nan 8.240 nan 0.000 0.536 106 V N 2.562 122.603 119.914 0.212 0.000 3.103 106 V HA 0.800 4.922 4.120 0.003 0.000 0.318 106 V C -0.478 175.513 176.094 -0.172 0.000 1.114 106 V CA -1.489 60.886 62.300 0.125 0.000 1.020 106 V CB 1.784 33.613 31.823 0.010 0.000 1.085 106 V HN 0.558 nan 8.190 nan 0.000 0.446 107 L N 2.534 123.319 121.223 -0.731 0.000 2.257 107 L HA 0.643 4.985 4.340 0.003 0.000 0.290 107 L C -0.285 176.368 176.870 -0.361 0.000 1.044 107 L CA 0.197 54.427 54.840 -1.016 0.000 0.810 107 L CB 0.259 41.469 42.059 -1.414 0.000 1.193 107 L HN 0.928 nan 8.230 nan 0.000 0.425 108 c N 3.868 122.358 118.600 -0.183 0.000 2.307 108 c HA 0.373 4.945 4.570 0.003 0.000 0.340 108 c C -0.008 174.056 174.090 -0.042 0.000 1.275 108 c CA -0.757 55.526 56.329 -0.077 0.000 1.811 108 c CB 0.466 42.908 42.510 -0.113 0.000 2.372 108 c HN 0.734 nan 8.230 nan 0.000 0.531 109 D N 3.906 124.314 120.400 0.014 0.000 2.428 109 D HA 0.213 4.855 4.640 0.003 0.000 0.221 109 D C 0.509 176.866 176.300 0.096 0.000 1.123 109 D CA -0.287 53.742 54.000 0.048 0.000 0.869 109 D CB 0.659 41.491 40.800 0.053 0.000 1.032 109 D HN 0.354 nan 8.370 nan 0.000 0.506 110 M N 2.327 121.959 119.600 0.053 0.000 2.505 110 M HA 0.072 4.554 4.480 0.003 0.000 0.230 110 M C 0.746 177.089 176.300 0.071 0.000 1.153 110 M CA 0.131 55.458 55.300 0.044 0.000 0.997 110 M CB -0.033 32.592 32.600 0.042 0.000 1.606 110 M HN 0.424 nan 8.290 nan 0.000 0.481 111 D N -0.095 120.350 120.400 0.076 0.000 2.932 111 D HA 0.048 4.690 4.640 0.003 0.000 0.294 111 D C -0.178 176.147 176.300 0.042 0.000 1.119 111 D CA 0.714 54.742 54.000 0.046 0.000 0.980 111 D CB 0.732 41.538 40.800 0.009 0.000 1.361 111 D HN 0.102 nan 8.370 nan 0.000 0.466 112 T N 1.961 116.543 114.554 0.046 0.000 2.902 112 T HA 0.061 4.413 4.350 0.003 0.000 0.301 112 T C 0.068 174.862 174.700 0.156 0.000 1.012 112 T CA 0.191 62.284 62.100 -0.012 0.000 1.151 112 T CB 0.691 69.465 68.868 -0.158 0.000 0.946 112 T HN 0.147 nan 8.240 nan 0.000 0.542 113 D N 1.593 122.017 120.400 0.039 0.000 2.697 113 D HA -0.208 4.434 4.640 0.003 0.000 0.235 113 D C 1.245 177.650 176.300 0.175 0.000 1.167 113 D CA 2.054 56.116 54.000 0.103 0.000 0.656 113 D CB -1.322 39.562 40.800 0.141 0.000 1.025 113 D HN 1.146 nan 8.370 nan 0.000 0.419 114 G N -1.377 107.471 108.800 0.078 0.000 2.258 114 G HA2 0.094 4.056 3.960 0.003 0.000 0.233 114 G HA3 0.094 4.056 3.960 0.003 0.000 0.233 114 G C 1.411 176.310 174.900 -0.001 0.000 1.006 114 G CA 0.689 45.801 45.100 0.020 0.000 0.620 114 G HN 1.853 nan 8.290 nan 0.000 0.511 115 G N -1.022 107.817 108.800 0.066 0.000 2.829 115 G HA2 0.465 4.427 3.960 0.003 0.000 0.628 115 G HA3 0.465 4.427 3.960 0.003 0.000 0.628 115 G C 1.444 176.214 174.900 -0.216 0.000 1.412 115 G CA 1.231 46.351 45.100 0.034 0.000 0.864 115 G HN 2.592 nan 8.290 nan 0.000 0.544 116 G N -2.248 106.447 108.800 -0.175 0.000 2.131 116 G HA2 -0.106 3.856 3.960 0.003 0.000 0.223 116 G HA3 -0.106 3.856 3.960 0.003 0.000 0.223 116 G C 0.265 174.972 174.900 -0.322 0.000 0.990 116 G CA 0.785 45.716 45.100 -0.282 0.000 0.671 116 G HN 1.530 nan 8.290 nan 0.000 0.521 117 W N 0.957 122.209 121.300 -0.081 0.000 2.351 117 W HA 0.594 5.255 4.660 0.003 0.000 0.311 117 W C 0.624 177.098 176.519 -0.075 0.000 1.168 117 W CA -0.427 56.878 57.345 -0.067 0.000 1.200 117 W CB 1.129 30.549 29.460 -0.068 0.000 1.221 117 W HN 0.056 nan 8.180 nan 0.000 0.519 118 T N 2.964 117.629 114.554 0.185 0.000 2.771 118 T HA 0.350 4.702 4.350 0.003 0.000 0.291 118 T C -0.284 174.506 174.700 0.151 0.000 0.954 118 T CA -0.608 61.553 62.100 0.102 0.000 1.045 118 T CB 0.764 69.676 68.868 0.073 0.000 0.917 118 T HN 0.093 nan 8.240 nan 0.000 0.484 119 V N 5.415 125.368 119.914 0.065 0.000 2.370 119 V HA 0.294 4.416 4.120 0.003 0.000 0.279 119 V C 0.468 176.637 176.094 0.124 0.000 1.029 119 V CA -0.523 61.790 62.300 0.022 0.000 0.870 119 V CB 0.380 32.177 31.823 -0.044 0.000 0.984 119 V HN 0.990 nan 8.190 nan 0.000 0.451 120 F N 1.470 121.385 119.950 -0.057 0.000 2.720 120 F HA 0.491 5.020 4.527 0.003 0.000 0.301 120 F C 0.571 176.216 175.800 -0.258 0.000 1.103 120 F CA -0.061 57.870 58.000 -0.116 0.000 1.291 120 F CB 0.443 39.279 39.000 -0.273 0.000 1.086 120 F HN 0.431 nan 8.300 nan 0.000 0.592 121 Q N 1.974 121.356 119.800 -0.697 0.000 2.315 121 Q HA 0.462 4.805 4.340 0.003 0.000 0.273 121 Q C -1.677 173.946 176.000 -0.628 0.000 1.053 121 Q CA -0.623 54.858 55.803 -0.537 0.000 0.817 121 Q CB 2.890 31.525 28.738 -0.171 0.000 1.326 121 Q HN 0.553 nan 8.270 nan 0.000 0.423 122 R N 2.840 122.933 120.500 -0.678 0.000 2.518 122 R HA 0.454 4.796 4.340 0.003 0.000 0.287 122 R C -1.367 174.772 176.300 -0.268 0.000 1.135 122 R CA -0.500 55.299 56.100 -0.502 0.000 0.967 122 R CB 0.999 30.925 30.300 -0.623 0.000 1.212 122 R HN 0.481 nan 8.270 nan 0.000 0.422 123 R N 3.380 123.767 120.500 -0.189 0.000 2.589 123 R HA 0.457 4.799 4.340 0.003 0.000 0.293 123 R C -0.388 175.925 176.300 0.023 0.000 0.963 123 R CA -0.713 55.335 56.100 -0.087 0.000 0.905 123 R CB 1.970 32.223 30.300 -0.078 0.000 1.144 123 R HN 0.485 nan 8.270 nan 0.000 0.459 124 V N 0.770 120.725 119.914 0.069 0.000 3.157 124 V HA -0.025 4.097 4.120 0.003 0.000 0.253 124 V C -0.293 175.835 176.094 0.058 0.000 1.637 124 V CA 1.117 63.459 62.300 0.071 0.000 1.058 124 V CB 0.609 32.451 31.823 0.032 0.000 0.917 124 V HN 0.881 nan 8.190 nan 0.000 0.417 125 D N -1.537 118.732 120.400 -0.219 0.000 2.412 125 D HA 0.243 4.885 4.640 0.003 0.000 0.326 125 D C 1.314 177.041 176.300 -0.955 0.000 1.209 125 D CA 0.905 54.685 54.000 -0.366 0.000 0.876 125 D CB 0.389 41.121 40.800 -0.114 0.000 1.344 125 D HN 0.703 nan 8.370 nan 0.000 0.503 126 G N 0.738 108.724 108.800 -1.358 0.000 2.143 126 G HA2 -0.332 3.630 3.960 0.003 0.000 0.249 126 G HA3 -0.332 3.630 3.960 0.003 0.000 0.249 126 G C 1.120 175.870 174.900 -0.251 0.000 0.981 126 G CA 0.915 45.428 45.100 -0.978 0.000 0.665 126 G HN 0.856 nan 8.290 nan 0.000 0.528 127 S N -1.719 113.894 115.700 -0.146 0.000 2.489 127 S HA 0.432 4.904 4.470 0.003 0.000 0.228 127 S C 0.829 175.477 174.600 0.081 0.000 0.995 127 S CA 0.873 59.066 58.200 -0.012 0.000 0.934 127 S CB 0.655 63.856 63.200 0.001 0.000 0.771 127 S HN 0.895 nan 8.310 nan 0.000 0.522 128 V N 2.542 122.559 119.914 0.171 0.000 2.495 128 V HA 0.384 4.506 4.120 0.003 0.000 0.298 128 V C -0.641 175.676 176.094 0.371 0.000 1.031 128 V CA -1.003 61.453 62.300 0.261 0.000 0.871 128 V CB 1.672 33.694 31.823 0.333 0.000 0.988 128 V HN 0.248 nan 8.190 nan 0.000 0.432 129 D N 2.726 123.272 120.400 0.243 0.000 2.371 129 D HA 0.156 4.798 4.640 0.003 0.000 0.256 129 D C 0.126 176.572 176.300 0.244 0.000 1.193 129 D CA 0.264 54.408 54.000 0.240 0.000 0.881 129 D CB 0.742 41.608 40.800 0.109 0.000 1.143 129 D HN 0.371 nan 8.370 nan 0.000 0.473 130 F N 2.620 122.726 119.950 0.259 0.000 2.721 130 F HA 0.104 4.634 4.527 0.005 0.000 0.301 130 F C 0.629 176.615 175.800 0.310 0.000 1.096 130 F CA -0.418 57.793 58.000 0.352 0.000 1.308 130 F CB -0.066 39.176 39.000 0.403 0.000 1.086 130 F HN 0.414 nan 8.300 nan 0.000 0.587 131 Y N 3.418 123.852 120.300 0.223 0.000 2.889 131 Y HA 0.254 4.807 4.550 0.005 0.000 0.367 131 Y C 0.395 176.329 175.900 0.058 0.000 1.197 131 Y CA -0.820 57.370 58.100 0.150 0.000 1.993 131 Y CB -0.960 37.563 38.460 0.105 0.000 2.112 131 Y HN -0.172 nan 8.280 nan 0.000 0.413 132 R N 0.911 121.356 120.500 -0.092 0.000 2.875 132 R HA 0.287 4.629 4.340 0.003 0.000 0.251 132 R C -0.173 176.069 176.300 -0.095 0.000 1.123 132 R CA -0.778 55.160 56.100 -0.270 0.000 1.064 132 R CB 0.505 30.403 30.300 -0.671 0.000 1.205 132 R HN 0.464 nan 8.270 nan 0.000 0.503 133 D N -1.054 119.288 120.400 -0.095 0.000 2.451 133 D HA -0.028 4.614 4.640 0.003 0.000 0.259 133 D C 0.922 177.347 176.300 0.210 0.000 1.201 133 D CA -0.616 53.413 54.000 0.048 0.000 1.028 133 D CB 0.521 41.336 40.800 0.025 0.000 1.095 133 D HN 0.497 nan 8.370 nan 0.000 0.539 134 W N 0.441 121.800 121.300 0.098 0.000 2.338 134 W HA -0.230 4.431 4.660 0.002 0.000 0.304 134 W C 1.735 178.374 176.519 0.201 0.000 1.212 134 W CA 2.263 59.718 57.345 0.184 0.000 1.264 134 W CB -0.401 29.150 29.460 0.153 0.000 1.142 134 W HN 0.542 nan 8.180 nan 0.000 0.512 135 A N 0.184 123.190 122.820 0.310 0.000 1.972 135 A HA -0.183 4.139 4.320 0.003 0.000 0.219 135 A C 1.934 179.572 177.584 0.090 0.000 1.169 135 A CA 2.368 54.525 52.037 0.200 0.000 0.635 135 A CB -1.136 17.963 19.000 0.165 0.000 0.810 135 A HN 0.297 nan 8.150 nan 0.000 0.446 136 T N -1.713 112.863 114.554 0.036 0.000 2.770 136 T HA -0.084 4.268 4.350 0.003 0.000 0.263 136 T C 1.692 176.397 174.700 0.008 0.000 1.039 136 T CA 1.449 63.512 62.100 -0.062 0.000 1.142 136 T CB -0.411 68.284 68.868 -0.289 0.000 0.868 136 T HN 0.531 nan 8.240 nan 0.000 0.435 137 Y N 1.591 121.881 120.300 -0.017 0.000 2.421 137 Y HA -0.019 4.533 4.550 0.003 0.000 0.292 137 Y C 2.475 178.366 175.900 -0.015 0.000 1.136 137 Y CA 0.937 59.068 58.100 0.050 0.000 1.255 137 Y CB -0.060 38.347 38.460 -0.088 0.000 0.991 137 Y HN 0.094 nan 8.280 nan 0.000 0.552 138 K N 0.783 121.175 120.400 -0.014 0.000 1.985 138 K HA -0.251 4.071 4.320 0.003 0.000 0.210 138 K C 1.852 178.479 176.600 0.045 0.000 1.047 138 K CA 2.043 58.292 56.287 -0.063 0.000 0.932 138 K CB -0.148 32.371 32.500 0.033 0.000 0.716 138 K HN 0.495 nan 8.250 nan 0.000 0.439 139 Q N -0.437 119.421 119.800 0.095 0.000 2.392 139 Q HA 0.183 4.525 4.340 0.003 0.000 0.203 139 Q C 0.365 176.437 176.000 0.120 0.000 0.917 139 Q CA 0.348 56.209 55.803 0.096 0.000 0.939 139 Q CB 0.539 29.328 28.738 0.085 0.000 1.063 139 Q HN 0.357 nan 8.270 nan 0.000 0.516 140 G N 1.283 110.213 108.800 0.217 0.000 2.699 140 G HA2 -0.028 3.934 3.960 0.003 0.000 0.686 140 G HA3 -0.028 3.934 3.960 0.003 0.000 0.686 140 G C -0.631 174.434 174.900 0.275 0.000 1.301 140 G CA -0.420 44.825 45.100 0.243 0.000 0.816 140 G HN 0.594 nan 8.290 nan 0.000 0.595 141 F N -1.730 118.228 119.950 0.015 0.000 2.741 141 F HA 0.905 5.435 4.527 0.004 0.000 0.311 141 F C 0.646 176.442 175.800 -0.007 0.000 1.149 141 F CA 0.071 58.030 58.000 -0.067 0.000 0.930 141 F CB 0.968 39.849 39.000 -0.199 0.000 1.312 141 F HN 2.524 nan 8.300 nan 0.000 0.450 142 G N 0.595 109.451 108.800 0.095 0.000 2.384 142 G HA2 0.440 4.402 3.960 0.003 0.000 0.204 142 G HA3 0.440 4.402 3.960 0.003 0.000 0.204 142 G C -1.358 173.576 174.900 0.057 0.000 1.237 142 G CA -0.369 44.780 45.100 0.081 0.000 1.060 142 G HN 1.929 nan 8.290 nan 0.000 0.514 143 S N -1.126 114.636 115.700 0.104 0.000 2.547 143 S HA 0.607 5.079 4.470 0.003 0.000 0.281 143 S C 1.225 175.806 174.600 -0.031 0.000 1.118 143 S CA 0.112 58.306 58.200 -0.010 0.000 0.947 143 S CB 1.610 64.824 63.200 0.022 0.000 1.053 143 S HN 0.814 nan 8.310 nan 0.000 0.482 144 R N 2.234 122.514 120.500 -0.366 0.000 2.249 144 R HA -0.031 4.311 4.340 0.003 0.000 0.230 144 R C 0.807 177.149 176.300 0.070 0.000 1.121 144 R CA 0.925 56.684 56.100 -0.569 0.000 0.997 144 R CB -0.442 28.912 30.300 -1.577 0.000 0.867 144 R HN 0.483 nan 8.270 nan 0.000 0.465 145 L N -0.778 120.461 121.223 0.026 0.000 2.554 145 L HA 0.110 4.452 4.340 0.003 0.000 0.226 145 L C 1.312 178.284 176.870 0.169 0.000 1.137 145 L CA 0.989 55.889 54.840 0.100 0.000 0.863 145 L CB 0.172 42.251 42.059 0.033 0.000 0.985 145 L HN 0.255 nan 8.230 nan 0.000 0.451 146 G N -2.109 106.836 108.800 0.241 0.000 3.453 146 G HA2 0.198 4.160 3.960 0.003 0.000 0.165 146 G HA3 0.198 4.160 3.960 0.003 0.000 0.165 146 G C -0.731 174.380 174.900 0.352 0.000 1.220 146 G CA -0.488 44.756 45.100 0.240 0.000 1.305 146 G HN 0.077 nan 8.290 nan 0.000 0.695 147 E N -0.010 120.363 120.200 0.288 0.000 2.319 147 E HA 0.579 4.931 4.350 0.003 0.000 0.268 147 E C -1.004 175.859 176.600 0.438 0.000 1.050 147 E CA -0.190 56.386 56.400 0.293 0.000 0.878 147 E CB 1.524 31.415 29.700 0.318 0.000 1.066 147 E HN 0.531 nan 8.360 nan 0.000 0.406 148 F N -1.423 118.705 119.950 0.297 0.000 2.793 148 F HA 0.356 4.885 4.527 0.003 0.000 0.316 148 F C -2.196 173.665 175.800 0.101 0.000 1.147 148 F CA -1.278 56.747 58.000 0.042 0.000 0.930 148 F CB 0.909 39.944 39.000 0.058 0.000 1.277 148 F HN 0.531 nan 8.300 nan 0.000 0.443 149 W N 6.100 127.196 121.300 -0.341 0.000 2.600 149 W HA 0.406 5.067 4.660 0.003 0.000 0.325 149 W C -0.430 176.128 176.519 0.066 0.000 1.034 149 W CA -0.953 56.290 57.345 -0.171 0.000 1.226 149 W CB 2.097 31.262 29.460 -0.492 0.000 1.379 149 W HN 0.903 nan 8.180 nan 0.000 0.466 150 L N 4.961 126.100 121.223 -0.139 0.000 2.362 150 L HA 0.074 4.416 4.340 0.003 0.000 0.219 150 L C 0.900 177.710 176.870 -0.101 0.000 1.134 150 L CA 1.894 56.724 54.840 -0.017 0.000 0.807 150 L CB -0.497 41.584 42.059 0.036 0.000 0.927 150 L HN 0.756 nan 8.230 nan 0.000 0.447 151 G N -0.612 108.057 108.800 -0.219 0.000 2.911 151 G HA2 -0.221 3.741 3.960 0.003 0.000 0.686 151 G HA3 -0.221 3.741 3.960 0.003 0.000 0.686 151 G C 0.016 174.879 174.900 -0.061 0.000 1.136 151 G CA -0.202 44.944 45.100 0.077 0.000 0.764 151 G HN 0.137 nan 8.290 nan 0.000 0.626 152 N N 0.677 119.331 118.700 -0.077 0.000 2.188 152 N HA -0.067 4.675 4.740 0.003 0.000 0.184 152 N C 1.689 176.999 175.510 -0.333 0.000 1.018 152 N CA 1.449 54.199 53.050 -0.499 0.000 0.858 152 N CB -0.106 37.472 38.487 -1.514 0.000 0.989 152 N HN 0.647 nan 8.380 nan 0.000 0.426 153 D N 1.024 121.358 120.400 -0.110 0.000 2.104 153 D HA -0.095 4.547 4.640 0.003 0.000 0.194 153 D C 1.456 177.808 176.300 0.087 0.000 0.994 153 D CA 0.865 54.942 54.000 0.128 0.000 0.830 153 D CB -0.314 40.575 40.800 0.148 0.000 0.959 153 D HN 0.216 nan 8.370 nan 0.000 0.452 154 N N 0.477 119.180 118.700 0.004 0.000 2.188 154 N HA -0.063 4.679 4.740 0.003 0.000 0.184 154 N C 2.092 177.562 175.510 -0.068 0.000 1.018 154 N CA 0.384 53.419 53.050 -0.024 0.000 0.858 154 N CB -0.167 38.300 38.487 -0.033 0.000 0.989 154 N HN 0.297 nan 8.380 nan 0.000 0.426 155 I N 0.331 120.827 120.570 -0.124 0.000 2.315 155 I HA -0.223 3.949 4.170 0.003 0.000 0.248 155 I C 2.443 178.497 176.117 -0.106 0.000 1.117 155 I CA 0.890 62.065 61.300 -0.208 0.000 1.404 155 I CB -0.330 37.455 38.000 -0.358 0.000 1.071 155 I HN 0.293 nan 8.210 nan 0.000 0.419 156 H N 1.636 120.652 119.070 -0.091 0.000 2.299 156 H HA -0.139 4.420 4.556 0.004 0.000 0.302 156 H C 2.275 177.589 175.328 -0.024 0.000 1.078 156 H CA 1.616 57.648 56.048 -0.028 0.000 1.323 156 H CB 0.160 29.979 29.762 0.094 0.000 1.381 156 H HN 0.285 nan 8.280 nan 0.000 0.498 157 A N 1.901 124.594 122.820 -0.212 0.000 1.927 157 A HA -0.183 4.139 4.320 0.003 0.000 0.220 157 A C 2.788 180.254 177.584 -0.197 0.000 1.185 157 A CA 1.672 53.569 52.037 -0.234 0.000 0.639 157 A CB -1.121 17.840 19.000 -0.066 0.000 0.820 157 A HN 0.508 nan 8.150 nan 0.000 0.451 158 L N -0.626 120.516 121.223 -0.135 0.000 2.131 158 L HA -0.123 4.219 4.340 0.003 0.000 0.210 158 L C 2.451 179.266 176.870 -0.092 0.000 1.092 158 L CA 1.867 56.650 54.840 -0.095 0.000 0.759 158 L CB -0.254 41.761 42.059 -0.073 0.000 0.903 158 L HN 0.730 nan 8.230 nan 0.000 0.435 159 T N -5.651 108.828 114.554 -0.125 0.000 3.040 159 T HA 0.276 4.628 4.350 0.003 0.000 0.266 159 T C 1.624 176.250 174.700 -0.123 0.000 1.005 159 T CA 0.358 62.406 62.100 -0.087 0.000 0.906 159 T CB 0.519 69.351 68.868 -0.060 0.000 1.082 159 T HN 0.158 nan 8.240 nan 0.000 0.531 160 A N 2.311 125.001 122.820 -0.217 0.000 1.940 160 A HA -0.167 4.155 4.320 0.003 0.000 0.221 160 A C 1.878 179.404 177.584 -0.097 0.000 1.190 160 A CA 1.360 53.263 52.037 -0.224 0.000 0.647 160 A CB -0.596 18.201 19.000 -0.337 0.000 0.821 160 A HN 0.543 nan 8.150 nan 0.000 0.457 161 Q N 0.331 120.084 119.800 -0.080 0.000 2.639 161 Q HA 0.210 4.553 4.340 0.003 0.000 0.301 161 Q C 0.777 176.758 176.000 -0.031 0.000 1.029 161 Q CA 0.210 55.986 55.803 -0.045 0.000 0.936 161 Q CB -1.635 27.078 28.738 -0.041 0.000 1.354 161 Q HN 0.526 nan 8.270 nan 0.000 0.417 162 G N 2.125 110.906 108.800 -0.032 0.000 2.272 162 G HA2 -0.132 3.830 3.960 0.003 0.000 0.280 162 G HA3 -0.132 3.830 3.960 0.003 0.000 0.280 162 G C -0.034 174.865 174.900 -0.001 0.000 0.571 162 G CA 0.690 45.776 45.100 -0.022 0.000 2.012 162 G HN 0.364 nan 8.290 nan 0.000 0.546 163 T N -1.898 112.658 114.554 0.004 0.000 3.542 163 T HA 0.580 4.932 4.350 0.003 0.000 0.276 163 T C -0.227 174.488 174.700 0.025 0.000 1.412 163 T CA -0.176 61.934 62.100 0.016 0.000 1.664 163 T CB 0.541 69.410 68.868 0.003 0.000 0.863 163 T HN 0.710 nan 8.240 nan 0.000 0.661 164 S N 0.271 116.008 115.700 0.062 0.000 2.533 164 S HA 0.592 5.064 4.470 0.003 0.000 0.271 164 S C -0.878 173.827 174.600 0.175 0.000 1.143 164 S CA -1.246 57.006 58.200 0.086 0.000 0.891 164 S CB 1.684 64.929 63.200 0.074 0.000 1.105 164 S HN 0.508 nan 8.310 nan 0.000 0.468 165 E N 0.894 121.212 120.200 0.197 0.000 2.345 165 E HA 0.565 4.917 4.350 0.003 0.000 0.259 165 E C -1.020 175.810 176.600 0.383 0.000 1.117 165 E CA -0.929 55.651 56.400 0.300 0.000 0.913 165 E CB 0.763 30.655 29.700 0.321 0.000 1.057 165 E HN 0.436 nan 8.360 nan 0.000 0.432 166 L N 1.281 122.707 121.223 0.338 0.000 2.322 166 L HA 0.374 4.716 4.340 0.003 0.000 0.281 166 L C -0.782 176.174 176.870 0.143 0.000 1.014 166 L CA -0.288 54.664 54.840 0.188 0.000 0.815 166 L CB 1.317 43.423 42.059 0.078 0.000 1.247 166 L HN 0.462 nan 8.230 nan 0.000 0.421 167 R N 2.599 123.011 120.500 -0.147 0.000 2.534 167 R HA 0.611 4.953 4.340 0.003 0.000 0.301 167 R C -1.290 174.847 176.300 -0.272 0.000 0.961 167 R CA -0.431 55.485 56.100 -0.307 0.000 0.871 167 R CB 1.627 31.408 30.300 -0.865 0.000 1.170 167 R HN 0.687 nan 8.270 nan 0.000 0.446 168 T N 3.694 118.143 114.554 -0.174 0.000 2.770 168 T HA 0.242 4.594 4.350 0.003 0.000 0.297 168 T C -0.998 173.516 174.700 -0.310 0.000 0.997 168 T CA -0.573 61.365 62.100 -0.270 0.000 0.949 168 T CB 0.766 69.421 68.868 -0.355 0.000 0.941 168 T HN 0.441 nan 8.240 nan 0.000 0.457 169 D N 3.431 123.653 120.400 -0.297 0.000 2.168 169 D HA 0.529 5.171 4.640 0.003 0.000 0.246 169 D C -0.391 175.731 176.300 -0.296 0.000 1.050 169 D CA -0.298 53.580 54.000 -0.203 0.000 0.857 169 D CB 2.014 42.748 40.800 -0.109 0.000 1.169 169 D HN 0.357 nan 8.370 nan 0.000 0.453 170 L N 1.382 122.412 121.223 -0.323 0.000 2.464 170 L HA 0.444 4.786 4.340 0.003 0.000 0.266 170 L C -0.775 176.002 176.870 -0.156 0.000 0.965 170 L CA -0.965 53.606 54.840 -0.448 0.000 0.833 170 L CB 2.392 43.831 42.059 -1.035 0.000 1.296 170 L HN -0.022 nan 8.230 nan 0.000 0.405 171 V N 0.967 120.867 119.914 -0.024 0.000 2.495 171 V HA 0.380 4.503 4.120 0.003 0.000 0.298 171 V C -0.511 175.659 176.094 0.126 0.000 1.031 171 V CA -0.695 61.647 62.300 0.071 0.000 0.871 171 V CB 1.975 33.806 31.823 0.013 0.000 0.988 171 V HN 0.853 nan 8.190 nan 0.000 0.432 172 D N 2.384 122.864 120.400 0.133 0.000 2.511 172 D HA 0.254 4.896 4.640 0.003 0.000 0.276 172 D C 0.396 176.700 176.300 0.005 0.000 1.220 172 D CA -0.556 53.521 54.000 0.128 0.000 1.077 172 D CB 0.559 41.407 40.800 0.080 0.000 1.126 172 D HN 0.282 nan 8.370 nan 0.000 0.583 173 F N -1.065 119.005 119.950 0.201 0.000 2.811 173 F HA 0.166 4.695 4.527 0.003 0.000 0.301 173 F C 1.304 177.165 175.800 0.101 0.000 1.151 173 F CA 0.170 58.249 58.000 0.132 0.000 1.412 173 F CB 0.019 39.080 39.000 0.102 0.000 1.113 173 F HN 0.291 nan 8.300 nan 0.000 0.579 174 E N -0.299 120.028 120.200 0.211 0.000 2.496 174 E HA 0.018 4.371 4.350 0.003 0.000 0.200 174 E C -0.259 176.394 176.600 0.088 0.000 1.016 174 E CA -0.007 56.473 56.400 0.132 0.000 0.962 174 E CB 0.087 29.846 29.700 0.099 0.000 1.071 174 E HN 0.149 nan 8.360 nan 0.000 0.457 175 D N 0.816 121.263 120.400 0.078 0.000 3.059 175 D HA -0.158 4.484 4.640 0.003 0.000 0.213 175 D C -0.418 175.928 176.300 0.076 0.000 1.144 175 D CA 0.778 54.813 54.000 0.059 0.000 0.975 175 D CB -1.090 39.739 40.800 0.049 0.000 1.125 175 D HN 0.291 nan 8.370 nan 0.000 0.412 176 N N 0.766 119.512 118.700 0.075 0.000 2.475 176 N HA 0.145 4.887 4.740 0.003 0.000 0.267 176 N C 0.001 175.585 175.510 0.123 0.000 1.169 176 N CA 0.024 53.124 53.050 0.084 0.000 0.947 176 N CB 0.402 38.911 38.487 0.036 0.000 1.061 176 N HN 0.358 nan 8.380 nan 0.000 0.466 177 Y N 1.382 121.686 120.300 0.008 0.000 2.419 177 Y HA 0.387 4.939 4.550 0.003 0.000 0.328 177 Y C -0.461 175.452 175.900 0.022 0.000 1.162 177 Y CA -0.530 57.570 58.100 -0.000 0.000 1.174 177 Y CB 1.122 39.568 38.460 -0.023 0.000 1.228 177 Y HN 0.425 nan 8.280 nan 0.000 0.473 178 Q N 4.506 123.747 119.800 -0.932 0.000 2.511 178 Q HA 0.533 4.875 4.340 0.003 0.000 0.289 178 Q C -1.839 173.674 176.000 -0.813 0.000 1.021 178 Q CA -0.972 54.334 55.803 -0.829 0.000 0.785 178 Q CB 3.245 31.740 28.738 -0.405 0.000 1.472 178 Q HN 0.767 nan 8.270 nan 0.000 0.411 179 F N -1.599 117.926 119.950 -0.709 0.000 2.779 179 F HA 0.918 5.447 4.527 0.003 0.000 0.316 179 F C -2.084 173.511 175.800 -0.342 0.000 1.164 179 F CA -1.083 56.605 58.000 -0.520 0.000 0.924 179 F CB 1.138 39.928 39.000 -0.350 0.000 1.348 179 F HN 0.575 nan 8.300 nan 0.000 0.467 180 A N 2.071 124.741 122.820 -0.250 0.000 2.480 180 A HA 0.621 4.943 4.320 0.003 0.000 0.289 180 A C -1.756 175.770 177.584 -0.096 0.000 1.044 180 A CA -0.761 51.154 52.037 -0.203 0.000 0.761 180 A CB 1.514 20.492 19.000 -0.037 0.000 1.289 180 A HN 0.887 nan 8.150 nan 0.000 0.401 181 K N 1.885 122.163 120.400 -0.205 0.000 2.182 181 K HA 0.689 5.011 4.320 0.003 0.000 0.262 181 K C -1.697 174.681 176.600 -0.370 0.000 0.957 181 K CA -0.388 55.820 56.287 -0.131 0.000 0.842 181 K CB 1.056 33.578 32.500 0.038 0.000 1.099 181 K HN 0.687 nan 8.250 nan 0.000 0.438 182 Y N 1.318 121.714 120.300 0.159 0.000 2.485 182 Y HA 0.270 4.823 4.550 0.004 0.000 0.345 182 Y C 0.980 176.978 175.900 0.164 0.000 0.998 182 Y CA -0.845 57.369 58.100 0.189 0.000 1.059 182 Y CB 1.876 40.487 38.460 0.252 0.000 1.234 182 Y HN 0.606 nan 8.280 nan 0.000 0.461 183 R N 0.973 121.649 120.500 0.294 0.000 2.119 183 R HA 0.069 4.411 4.340 0.003 0.000 0.222 183 R C -0.284 176.131 176.300 0.191 0.000 1.088 183 R CA 1.035 57.249 56.100 0.190 0.000 0.984 183 R CB 0.145 30.524 30.300 0.132 0.000 0.884 183 R HN 0.659 nan 8.270 nan 0.000 0.447 184 S N -2.080 113.751 115.700 0.219 0.000 2.618 184 S HA 0.588 5.060 4.470 0.003 0.000 0.277 184 S C -1.139 173.616 174.600 0.258 0.000 1.138 184 S CA -0.922 57.395 58.200 0.196 0.000 0.844 184 S CB 1.745 65.011 63.200 0.110 0.000 1.127 184 S HN 0.140 nan 8.310 nan 0.000 0.474 185 F N 0.620 120.587 119.950 0.029 0.000 2.623 185 F HA 0.739 5.268 4.527 0.003 0.000 0.323 185 F C -1.292 174.465 175.800 -0.071 0.000 1.158 185 F CA -0.298 57.682 58.000 -0.033 0.000 1.030 185 F CB 1.340 40.346 39.000 0.010 0.000 1.280 185 F HN 0.965 nan 8.300 nan 0.000 0.474 186 K N 5.524 125.431 120.400 -0.821 0.000 2.542 186 K HA 0.712 5.034 4.320 0.003 0.000 0.259 186 K C -1.980 174.214 176.600 -0.676 0.000 0.932 186 K CA -0.899 55.044 56.287 -0.574 0.000 0.820 186 K CB 2.361 34.713 32.500 -0.247 0.000 1.345 186 K HN 0.643 nan 8.250 nan 0.000 0.432 187 V N 0.791 120.462 119.914 -0.406 0.000 2.540 187 V HA 0.873 4.995 4.120 0.003 0.000 0.302 187 V C -0.018 176.135 176.094 0.097 0.000 1.035 187 V CA -0.642 61.550 62.300 -0.180 0.000 0.873 187 V CB 1.148 32.928 31.823 -0.072 0.000 0.992 187 V HN 0.918 nan 8.190 nan 0.000 0.428 188 A N 4.035 126.878 122.820 0.038 0.000 2.346 188 A HA 0.504 4.826 4.320 0.003 0.000 0.255 188 A C 0.459 177.853 177.584 -0.316 0.000 1.113 188 A CA 0.271 52.276 52.037 -0.053 0.000 0.798 188 A CB -0.080 18.888 19.000 -0.054 0.000 1.073 188 A HN 1.213 nan 8.150 nan 0.000 0.502 189 D N -0.741 119.259 120.400 -0.667 0.000 2.393 189 D HA -0.002 4.640 4.640 0.003 0.000 0.246 189 D C 0.798 176.763 176.300 -0.557 0.000 1.275 189 D CA 0.067 53.659 54.000 -0.681 0.000 0.979 189 D CB 0.146 40.639 40.800 -0.511 0.000 1.101 189 D HN 0.683 nan 8.370 nan 0.000 0.505 190 E N -0.577 119.263 120.200 -0.600 0.000 2.110 190 E HA -0.189 4.163 4.350 0.003 0.000 0.193 190 E C 1.996 178.433 176.600 -0.272 0.000 0.988 190 E CA 1.078 57.062 56.400 -0.695 0.000 0.804 190 E CB -0.242 29.327 29.700 -0.219 0.000 0.745 190 E HN 0.540 nan 8.360 nan 0.000 0.458 191 A N 1.261 123.976 122.820 -0.174 0.000 1.892 191 A HA -0.226 4.096 4.320 0.003 0.000 0.218 191 A C 1.713 179.241 177.584 -0.092 0.000 1.188 191 A CA 1.742 53.720 52.037 -0.098 0.000 0.631 191 A CB -0.415 18.543 19.000 -0.071 0.000 0.822 191 A HN 0.309 nan 8.150 nan 0.000 0.447 192 E N -0.439 119.689 120.200 -0.119 0.000 2.403 192 E HA 0.099 4.451 4.350 0.003 0.000 0.188 192 E C -0.668 175.918 176.600 -0.023 0.000 1.056 192 E CA -0.237 56.126 56.400 -0.061 0.000 0.892 192 E CB -0.010 29.657 29.700 -0.055 0.000 1.049 192 E HN 0.463 nan 8.360 nan 0.000 0.465 193 K N 0.309 120.670 120.400 -0.066 0.000 3.148 193 K HA -0.231 4.091 4.320 0.003 0.000 0.267 193 K C -0.956 175.804 176.600 0.267 0.000 0.996 193 K CA 0.434 56.790 56.287 0.115 0.000 0.737 193 K CB -1.966 30.651 32.500 0.194 0.000 1.308 193 K HN 0.373 nan 8.250 nan 0.000 0.470 194 Y N -2.056 118.376 120.300 0.219 0.000 3.515 194 Y HA -0.324 4.228 4.550 0.003 0.000 0.214 194 Y C 1.001 177.054 175.900 0.256 0.000 1.166 194 Y CA 0.873 59.065 58.100 0.153 0.000 1.435 194 Y CB -2.047 36.447 38.460 0.056 0.000 1.414 194 Y HN 0.519 nan 8.280 nan 0.000 0.608 195 N N 1.265 120.126 118.700 0.268 0.000 2.293 195 N HA -0.064 4.678 4.740 0.003 0.000 0.253 195 N C 0.037 175.548 175.510 0.002 0.000 1.248 195 N CA 0.184 53.354 53.050 0.200 0.000 0.845 195 N CB 0.466 39.009 38.487 0.094 0.000 1.073 195 N HN 0.499 nan 8.380 nan 0.000 0.464 196 L N 4.961 126.076 121.223 -0.180 0.000 2.315 196 L HA 0.190 4.532 4.340 0.003 0.000 0.283 196 L C -0.798 175.848 176.870 -0.373 0.000 1.089 196 L CA -0.505 53.966 54.840 -0.616 0.000 0.833 196 L CB 0.721 42.123 42.059 -1.096 0.000 1.170 196 L HN 0.247 nan 8.230 nan 0.000 0.442 197 V N 6.367 126.049 119.914 -0.388 0.000 2.294 197 V HA 0.310 4.433 4.120 0.003 0.000 0.272 197 V C -0.029 175.916 176.094 -0.248 0.000 1.027 197 V CA -0.690 61.462 62.300 -0.247 0.000 0.823 197 V CB 1.205 32.922 31.823 -0.176 0.000 1.030 197 V HN 0.587 nan 8.190 nan 0.000 0.457 198 L N 4.713 125.841 121.223 -0.158 0.000 2.329 198 L HA 0.970 5.312 4.340 0.003 0.000 0.279 198 L C 0.646 177.527 176.870 0.019 0.000 1.014 198 L CA 0.354 55.147 54.840 -0.079 0.000 0.814 198 L CB 1.701 43.686 42.059 -0.122 0.000 1.257 198 L HN 0.608 nan 8.230 nan 0.000 0.424 199 G N 2.493 111.353 108.800 0.101 0.000 2.531 199 G HA2 0.589 4.551 3.960 0.003 0.000 0.253 199 G HA3 0.589 4.551 3.960 0.003 0.000 0.253 199 G C -0.761 174.280 174.900 0.235 0.000 1.439 199 G CA -0.265 44.922 45.100 0.145 0.000 1.056 199 G HN 0.992 nan 8.290 nan 0.000 0.555 200 A N -1.044 121.920 122.820 0.239 0.000 2.340 200 A HA 0.540 4.862 4.320 0.003 0.000 0.268 200 A C -0.410 177.416 177.584 0.403 0.000 1.100 200 A CA -0.590 51.614 52.037 0.278 0.000 0.803 200 A CB 0.242 19.346 19.000 0.174 0.000 1.043 200 A HN 0.669 nan 8.150 nan 0.000 0.488 201 F N 3.229 123.354 119.950 0.290 0.000 2.543 201 F HA 0.264 4.793 4.527 0.003 0.000 0.375 201 F C 1.246 177.057 175.800 0.018 0.000 1.075 201 F CA 0.631 58.692 58.000 0.101 0.000 1.225 201 F CB 1.019 40.091 39.000 0.120 0.000 1.099 201 F HN 0.447 nan 8.300 nan 0.000 0.561 202 V N 4.325 123.872 119.914 -0.613 0.000 2.490 202 V HA 0.240 4.362 4.120 0.003 0.000 0.238 202 V C -0.091 175.582 176.094 -0.701 0.000 1.056 202 V CA 1.473 63.502 62.300 -0.452 0.000 1.075 202 V CB -0.113 31.582 31.823 -0.213 0.000 0.746 202 V HN 0.869 nan 8.190 nan 0.000 0.479 203 E N -1.004 118.586 120.200 -1.018 0.000 2.447 203 E HA 0.685 5.037 4.350 0.003 0.000 0.279 203 E C -0.484 175.601 176.600 -0.858 0.000 1.053 203 E CA -0.683 55.252 56.400 -0.775 0.000 0.840 203 E CB 1.470 31.020 29.700 -0.250 0.000 1.409 203 E HN 1.000 nan 8.360 nan 0.000 0.461 204 G N -0.138 108.359 108.800 -0.504 0.000 2.277 204 G HA2 0.192 4.154 3.960 0.003 0.000 0.272 204 G HA3 0.192 4.154 3.960 0.003 0.000 0.272 204 G C 0.117 174.704 174.900 -0.522 0.000 1.692 204 G CA -0.184 44.382 45.100 -0.890 0.000 0.926 204 G HN 0.776 nan 8.290 nan 0.000 0.720 205 S N 0.197 115.422 115.700 -0.792 0.000 2.481 205 S HA 0.169 4.641 4.470 0.003 0.000 0.231 205 S C 2.382 176.824 174.600 -0.263 0.000 0.996 205 S CA 1.670 59.652 58.200 -0.363 0.000 0.942 205 S CB 0.203 63.237 63.200 -0.276 0.000 0.768 205 S HN 1.929 nan 8.310 nan 0.000 0.520 206 A N 1.553 124.166 122.820 -0.345 0.000 2.209 206 A HA 0.494 4.816 4.320 0.003 0.000 0.212 206 A C 1.496 179.149 177.584 0.115 0.000 1.158 206 A CA 0.584 52.483 52.037 -0.228 0.000 0.742 206 A CB -1.436 17.182 19.000 -0.636 0.000 0.790 206 A HN 1.439 nan 8.150 nan 0.000 0.472 207 G N -0.486 108.340 108.800 0.042 0.000 2.894 207 G HA2 -0.143 3.819 3.960 0.003 0.000 0.247 207 G HA3 -0.143 3.819 3.960 0.003 0.000 0.247 207 G C -0.587 174.280 174.900 -0.056 0.000 1.442 207 G CA 0.065 45.164 45.100 -0.001 0.000 0.897 207 G HN 0.638 nan 8.290 nan 0.000 0.550 208 D N -0.501 119.615 120.400 -0.473 0.000 2.373 208 D HA 0.609 5.251 4.640 0.003 0.000 0.227 208 D C 0.583 176.730 176.300 -0.256 0.000 1.091 208 D CA -0.005 53.676 54.000 -0.531 0.000 0.840 208 D CB 0.748 40.898 40.800 -1.083 0.000 1.060 208 D HN 0.369 nan 8.370 nan 0.000 0.502 209 S N 3.396 118.880 115.700 -0.359 0.000 2.902 209 S HA 0.126 4.598 4.470 0.003 0.000 0.250 209 S C 0.663 174.908 174.600 -0.592 0.000 1.046 209 S CA -0.390 57.352 58.200 -0.762 0.000 1.069 209 S CB 0.408 62.663 63.200 -1.574 0.000 0.967 209 S HN 0.461 nan 8.310 nan 0.000 0.530 210 L N 0.892 122.048 121.223 -0.112 0.000 2.653 210 L HA 0.278 4.620 4.340 0.003 0.000 0.230 210 L C 2.036 178.986 176.870 0.134 0.000 1.055 210 L CA 1.335 56.187 54.840 0.020 0.000 0.880 210 L CB -0.739 41.275 42.059 -0.076 0.000 1.195 210 L HN 0.172 nan 8.230 nan 0.000 0.492 211 T N 0.136 114.761 114.554 0.117 0.000 2.653 211 T HA -0.316 4.036 4.350 0.003 0.000 0.268 211 T C 1.693 176.502 174.700 0.182 0.000 1.035 211 T CA 2.345 64.523 62.100 0.130 0.000 1.154 211 T CB -0.760 68.206 68.868 0.162 0.000 0.862 211 T HN 0.392 nan 8.240 nan 0.000 0.441 212 F N 1.486 121.464 119.950 0.047 0.000 2.271 212 F HA -0.252 4.277 4.527 0.003 0.000 0.302 212 F C 1.995 177.742 175.800 -0.088 0.000 1.063 212 F CA 1.437 59.423 58.000 -0.024 0.000 1.362 212 F CB -0.203 38.771 39.000 -0.044 0.000 1.060 212 F HN 0.382 nan 8.300 nan 0.000 0.521 213 H N -0.610 118.641 119.070 0.301 0.000 2.520 213 H HA 0.098 4.656 4.556 0.003 0.000 0.284 213 H C 0.263 175.630 175.328 0.066 0.000 1.037 213 H CA -0.254 55.947 56.048 0.254 0.000 1.168 213 H CB -0.496 29.464 29.762 0.330 0.000 1.497 213 H HN 0.332 nan 8.280 nan 0.000 0.547 214 N N 1.990 120.736 118.700 0.076 0.000 2.492 214 N HA -0.124 4.618 4.740 0.003 0.000 0.260 214 N C 0.049 175.551 175.510 -0.013 0.000 1.215 214 N CA 0.200 53.242 53.050 -0.013 0.000 0.923 214 N CB 0.408 38.884 38.487 -0.019 0.000 1.092 214 N HN 0.176 nan 8.380 nan 0.000 0.448 215 N N 1.383 120.062 118.700 -0.036 0.000 2.780 215 N HA -0.226 4.516 4.740 0.003 0.000 0.247 215 N C -1.675 173.863 175.510 0.047 0.000 1.076 215 N CA 0.764 53.809 53.050 -0.008 0.000 0.688 215 N CB -0.928 37.552 38.487 -0.011 0.000 0.957 215 N HN 0.751 nan 8.380 nan 0.000 0.551 216 Q N -0.312 119.549 119.800 0.101 0.000 2.305 216 Q HA 0.616 4.958 4.340 0.003 0.000 0.271 216 Q C -0.714 175.494 176.000 0.347 0.000 1.046 216 Q CA -0.488 55.441 55.803 0.209 0.000 0.798 216 Q CB 1.418 30.313 28.738 0.262 0.000 1.286 216 Q HN 0.213 nan 8.270 nan 0.000 0.435 217 S N 2.366 118.253 115.700 0.312 0.000 2.576 217 S HA 0.280 4.752 4.470 0.003 0.000 0.272 217 S C -0.670 174.240 174.600 0.518 0.000 1.352 217 S CA -0.182 58.255 58.200 0.395 0.000 1.021 217 S CB 0.130 63.494 63.200 0.274 0.000 0.887 217 S HN 0.523 nan 8.310 nan 0.000 0.542 218 F N 2.090 122.271 119.950 0.386 0.000 2.408 218 F HA 0.436 4.964 4.527 0.003 0.000 0.344 218 F C 0.039 176.043 175.800 0.340 0.000 1.112 218 F CA -0.341 57.737 58.000 0.130 0.000 1.096 218 F CB 0.732 39.712 39.000 -0.032 0.000 1.129 218 F HN 0.412 nan 8.300 nan 0.000 0.486 219 S N 3.105 118.745 115.700 -0.101 0.000 2.482 219 S HA 0.655 5.127 4.470 0.003 0.000 0.303 219 S C -0.349 174.218 174.600 -0.056 0.000 1.091 219 S CA -0.798 57.482 58.200 0.133 0.000 1.057 219 S CB 1.611 64.934 63.200 0.204 0.000 1.031 219 S HN 0.759 nan 8.310 nan 0.000 0.485 220 T N -1.423 113.250 114.554 0.198 0.000 2.940 220 T HA 0.441 4.793 4.350 0.003 0.000 0.288 220 T C 1.215 175.991 174.700 0.126 0.000 1.045 220 T CA -1.141 61.023 62.100 0.107 0.000 1.018 220 T CB 1.111 70.096 68.868 0.195 0.000 1.151 220 T HN 0.617 nan 8.240 nan 0.000 0.529 221 K N 0.882 121.320 120.400 0.063 0.000 2.077 221 K HA -0.240 4.082 4.320 0.003 0.000 0.213 221 K C 1.161 177.786 176.600 0.042 0.000 1.051 221 K CA 2.357 58.672 56.287 0.046 0.000 0.929 221 K CB -0.813 31.659 32.500 -0.046 0.000 0.715 221 K HN 0.760 nan 8.250 nan 0.000 0.451 222 D N -0.024 120.405 120.400 0.049 0.000 2.349 222 D HA -0.089 4.553 4.640 0.003 0.000 0.224 222 D C 0.229 176.536 176.300 0.012 0.000 1.029 222 D CA 0.446 54.468 54.000 0.037 0.000 0.879 222 D CB 0.082 40.910 40.800 0.047 0.000 0.906 222 D HN 0.295 nan 8.370 nan 0.000 0.528 223 Q N 0.870 120.694 119.800 0.040 0.000 2.695 223 Q HA 0.109 4.451 4.340 0.003 0.000 0.246 223 Q C -1.603 174.384 176.000 -0.021 0.000 0.961 223 Q CA -0.442 55.304 55.803 -0.094 0.000 0.708 223 Q CB 1.138 29.620 28.738 -0.426 0.000 1.282 223 Q HN 0.016 nan 8.270 nan 0.000 0.482 224 D N 2.312 122.703 120.400 -0.015 0.000 2.365 224 D HA 0.127 4.769 4.640 0.003 0.000 0.237 224 D C -0.204 176.118 176.300 0.036 0.000 1.190 224 D CA 0.002 54.023 54.000 0.035 0.000 0.867 224 D CB 0.575 41.391 40.800 0.026 0.000 1.050 224 D HN 0.368 nan 8.370 nan 0.000 0.491 225 N N 3.180 121.933 118.700 0.089 0.000 2.351 225 N HA 0.076 4.818 4.740 0.003 0.000 0.254 225 N C -0.475 175.120 175.510 0.142 0.000 1.241 225 N CA -0.363 52.746 53.050 0.098 0.000 0.883 225 N CB 0.619 39.175 38.487 0.114 0.000 1.202 225 N HN 0.515 nan 8.380 nan 0.000 0.512 226 D N -0.559 119.930 120.400 0.148 0.000 2.466 226 D HA 0.194 4.836 4.640 0.003 0.000 0.262 226 D C 0.652 177.026 176.300 0.123 0.000 1.177 226 D CA -0.532 53.575 54.000 0.177 0.000 1.035 226 D CB 0.923 41.852 40.800 0.215 0.000 1.105 226 D HN -0.086 nan 8.370 nan 0.000 0.551 227 L N -0.362 120.935 121.223 0.124 0.000 2.978 227 L HA 0.286 4.628 4.340 0.003 0.000 0.239 227 L C 0.325 177.241 176.870 0.076 0.000 1.293 227 L CA -0.327 54.562 54.840 0.082 0.000 1.085 227 L CB -0.880 41.220 42.059 0.067 0.000 1.432 227 L HN 0.394 nan 8.230 nan 0.000 0.512 228 N N 0.360 119.108 118.700 0.080 0.000 2.448 228 N HA 0.069 4.811 4.740 0.003 0.000 0.279 228 N C 1.067 176.603 175.510 0.044 0.000 1.025 228 N CA -0.046 53.044 53.050 0.066 0.000 0.898 228 N CB 1.893 40.430 38.487 0.084 0.000 1.303 228 N HN 0.136 nan 8.380 nan 0.000 0.495 229 T N -0.075 114.498 114.554 0.032 0.000 3.003 229 T HA -0.034 4.318 4.350 0.003 0.000 0.270 229 T C 0.987 175.694 174.700 0.012 0.000 1.153 229 T CA 0.944 63.055 62.100 0.019 0.000 1.089 229 T CB -0.110 68.766 68.868 0.013 0.000 0.838 229 T HN 0.477 nan 8.240 nan 0.000 0.562 230 G N 0.313 109.121 108.800 0.013 0.000 3.075 230 G HA2 0.504 4.466 3.960 0.003 0.000 0.253 230 G HA3 0.504 4.466 3.960 0.003 0.000 0.253 230 G C -1.163 173.740 174.900 0.004 0.000 1.353 230 G CA -1.269 43.831 45.100 0.000 0.000 1.051 230 G HN 0.366 nan 8.290 nan 0.000 0.553 231 N N -0.659 118.033 118.700 -0.013 0.000 2.558 231 N HA 0.209 4.951 4.740 0.003 0.000 0.233 231 N C 1.157 176.641 175.510 -0.043 0.000 1.038 231 N CA -0.684 52.362 53.050 -0.008 0.000 0.934 231 N CB 0.489 38.977 38.487 0.001 0.000 1.175 231 N HN 0.318 nan 8.380 nan 0.000 0.512 232 c N 2.421 120.991 118.600 -0.050 0.000 2.413 232 c HA -0.155 4.418 4.570 0.003 0.000 0.276 232 c C 2.717 176.637 174.090 -0.284 0.000 1.248 232 c CA 1.188 57.430 56.329 -0.145 0.000 1.742 232 c CB -1.297 41.045 42.510 -0.280 0.000 2.017 232 c HN 0.923 nan 8.230 nan 0.000 0.481 233 A N 0.377 123.076 122.820 -0.201 0.000 1.908 233 A HA -0.129 4.193 4.320 0.003 0.000 0.218 233 A C 2.256 179.910 177.584 0.117 0.000 1.181 233 A CA 2.323 54.377 52.037 0.029 0.000 0.627 233 A CB -0.726 18.394 19.000 0.200 0.000 0.818 233 A HN 0.399 nan 8.150 nan 0.000 0.445 234 V N -0.404 119.551 119.914 0.068 0.000 2.427 234 V HA -0.264 3.858 4.120 0.003 0.000 0.248 234 V C 2.478 178.469 176.094 -0.171 0.000 1.051 234 V CA 2.106 64.431 62.300 0.040 0.000 1.048 234 V CB -0.713 31.128 31.823 0.030 0.000 0.666 234 V HN 0.577 nan 8.190 nan 0.000 0.456 235 M N -1.333 118.080 119.600 -0.312 0.000 2.619 235 M HA 0.104 4.587 4.480 0.003 0.000 0.251 235 M C 0.493 176.109 176.300 -1.139 0.000 1.106 235 M CA 1.440 56.325 55.300 -0.693 0.000 1.086 235 M CB 0.158 32.279 32.600 -0.798 0.000 1.465 235 M HN 0.366 nan 8.290 nan 0.000 0.506 236 F N -1.205 118.663 119.950 -0.136 0.000 2.856 236 F HA 0.226 4.755 4.527 0.003 0.000 0.333 236 F C -0.054 175.684 175.800 -0.103 0.000 1.200 236 F CA -0.962 56.977 58.000 -0.103 0.000 1.128 236 F CB -0.303 38.680 39.000 -0.029 0.000 1.172 236 F HN -0.065 nan 8.300 nan 0.000 0.511 237 Q N 1.071 120.811 119.800 -0.100 0.000 2.417 237 Q HA -0.035 4.307 4.340 0.003 0.000 0.368 237 Q C 0.490 176.546 176.000 0.093 0.000 1.359 237 Q CA 1.157 56.783 55.803 -0.295 0.000 1.122 237 Q CB -1.362 27.072 28.738 -0.507 0.000 1.295 237 Q HN 0.688 nan 8.270 nan 0.000 0.337 238 G N -1.257 107.738 108.800 0.325 0.000 2.731 238 G HA2 0.887 4.849 3.960 0.003 0.000 0.309 238 G HA3 0.887 4.849 3.960 0.003 0.000 0.309 238 G C -1.760 173.303 174.900 0.272 0.000 1.273 238 G CA -0.307 44.982 45.100 0.315 0.000 0.798 238 G HN 0.713 nan 8.290 nan 0.000 0.509 239 A N -0.978 121.810 122.820 -0.054 0.000 2.459 239 A HA 0.790 5.112 4.320 0.003 0.000 0.296 239 A C -1.499 175.544 177.584 -0.902 0.000 1.039 239 A CA -0.365 51.317 52.037 -0.593 0.000 0.698 239 A CB 1.026 19.270 19.000 -1.261 0.000 1.261 239 A HN 1.080 nan 8.150 nan 0.000 0.405 240 W N 1.911 122.092 121.300 -1.864 0.000 2.926 240 W HA 0.304 4.966 4.660 0.003 0.000 0.361 240 W C -1.187 174.609 176.519 -1.204 0.000 1.195 240 W CA -0.789 55.536 57.345 -1.699 0.000 1.177 240 W CB 0.874 29.348 29.460 -1.644 0.000 1.453 240 W HN 0.760 nan 8.180 nan 0.000 0.571 241 W N 3.739 124.834 121.300 -0.342 0.000 1.303 241 W HA 0.166 4.828 4.660 0.004 0.000 0.478 241 W C -0.690 176.027 176.519 0.329 0.000 0.604 241 W CA -0.236 57.132 57.345 0.039 0.000 2.319 241 W CB -1.248 28.227 29.460 0.025 0.000 1.443 241 W HN 0.063 nan 8.180 nan 0.000 0.249 242 Y N 1.522 122.094 120.300 0.453 0.000 2.442 242 Y HA -0.036 4.515 4.550 0.003 0.000 0.330 242 Y C 1.534 177.650 175.900 0.361 0.000 1.129 242 Y CA 0.616 59.005 58.100 0.483 0.000 1.365 242 Y CB 1.358 40.001 38.460 0.305 0.000 1.233 242 Y HN 0.103 nan 8.280 nan 0.000 0.529 243 K N 1.369 122.074 120.400 0.509 0.000 2.312 243 K HA 0.108 4.430 4.320 0.003 0.000 0.230 243 K C 0.102 176.851 176.600 0.247 0.000 1.048 243 K CA 0.214 56.673 56.287 0.286 0.000 0.938 243 K CB 0.245 32.834 32.500 0.148 0.000 1.139 243 K HN 0.456 nan 8.250 nan 0.000 0.461 244 N N -0.418 118.437 118.700 0.259 0.000 2.639 244 N HA 0.159 4.901 4.740 0.003 0.000 0.265 244 N C -0.769 174.837 175.510 0.161 0.000 1.689 244 N CA -0.120 53.041 53.050 0.186 0.000 0.813 244 N CB 0.212 38.777 38.487 0.130 0.000 1.353 244 N HN 0.170 nan 8.380 nan 0.000 0.510 245 c N -0.641 118.010 118.600 0.084 0.000 2.464 245 c HA 0.380 4.952 4.570 0.003 0.000 0.348 245 c C 0.294 174.604 174.090 0.368 0.000 1.367 245 c CA 0.361 56.797 56.329 0.178 0.000 2.012 245 c CB -0.755 41.797 42.510 0.070 0.000 2.434 245 c HN 0.764 nan 8.230 nan 0.000 0.536 246 H N -1.854 117.253 119.070 0.062 0.000 3.037 246 H HA 0.421 4.979 4.556 0.003 0.000 0.336 246 H C -0.031 175.206 175.328 -0.152 0.000 1.323 246 H CA 0.253 56.392 56.048 0.151 0.000 1.159 246 H CB 0.461 30.413 29.762 0.317 0.000 1.882 246 H HN -0.068 nan 8.280 nan 0.000 0.535 247 T N -1.005 113.596 114.554 0.079 0.000 3.003 247 T HA 0.316 4.668 4.350 0.003 0.000 0.261 247 T C 0.057 174.702 174.700 -0.091 0.000 1.003 247 T CA 0.382 62.401 62.100 -0.135 0.000 0.917 247 T CB -0.322 68.213 68.868 -0.555 0.000 1.084 247 T HN 0.927 nan 8.240 nan 0.000 0.522 248 S N 0.799 116.496 115.700 -0.005 0.000 2.540 248 S HA 0.697 5.169 4.470 0.003 0.000 0.275 248 S C -1.043 173.064 174.600 -0.822 0.000 1.123 248 S CA -0.830 57.181 58.200 -0.316 0.000 0.907 248 S CB 1.843 64.827 63.200 -0.360 0.000 1.081 248 S HN 0.094 nan 8.310 nan 0.000 0.476 249 N N 1.510 119.673 118.700 -0.895 0.000 2.636 249 N HA 0.272 5.014 4.740 0.003 0.000 0.287 249 N C -0.136 174.825 175.510 -0.914 0.000 1.817 249 N CA -0.301 51.998 53.050 -1.252 0.000 0.842 249 N CB 0.117 37.932 38.487 -1.119 0.000 1.353 249 N HN 0.494 nan 8.380 nan 0.000 0.500 250 L N 0.120 120.687 121.223 -1.093 0.000 2.456 250 L HA 0.162 4.505 4.340 0.003 0.000 0.224 250 L C 0.907 177.594 176.870 -0.306 0.000 1.148 250 L CA 0.995 55.568 54.840 -0.446 0.000 0.825 250 L CB -0.431 41.581 42.059 -0.079 0.000 0.937 250 L HN 0.348 nan 8.230 nan 0.000 0.450 251 N N -0.634 117.843 118.700 -0.372 0.000 2.251 251 N HA 0.142 4.884 4.740 0.003 0.000 0.217 251 N C 0.848 176.369 175.510 0.019 0.000 1.124 251 N CA 0.308 53.345 53.050 -0.023 0.000 0.843 251 N CB 0.423 39.059 38.487 0.248 0.000 1.024 251 N HN 0.211 nan 8.380 nan 0.000 0.501 252 G N 0.032 108.760 108.800 -0.119 0.000 2.553 252 G HA2 0.209 4.171 3.960 0.003 0.000 0.278 252 G HA3 0.209 4.171 3.960 0.003 0.000 0.278 252 G C 0.175 175.079 174.900 0.007 0.000 1.349 252 G CA -0.544 44.532 45.100 -0.041 0.000 1.037 252 G HN 0.120 nan 8.290 nan 0.000 0.508 253 R N -0.991 119.503 120.500 -0.011 0.000 2.491 253 R HA 0.022 4.364 4.340 0.003 0.000 0.283 253 R C -0.863 175.451 176.300 0.023 0.000 1.072 253 R CA -0.280 55.835 56.100 0.024 0.000 1.048 253 R CB 0.734 31.014 30.300 -0.032 0.000 0.983 253 R HN 0.524 nan 8.270 nan 0.000 0.450 254 Y N 3.909 124.206 120.300 -0.006 0.000 2.517 254 Y HA 0.008 4.560 4.550 0.003 0.000 0.341 254 Y C 0.878 176.783 175.900 0.008 0.000 1.247 254 Y CA 0.185 58.293 58.100 0.013 0.000 1.774 254 Y CB -0.185 38.305 38.460 0.049 0.000 1.641 254 Y HN 0.533 nan 8.280 nan 0.000 0.457 255 L N 3.896 125.053 121.223 -0.109 0.000 2.591 255 L HA 0.107 4.449 4.340 0.003 0.000 0.228 255 L C 0.583 177.387 176.870 -0.110 0.000 1.133 255 L CA 0.128 54.909 54.840 -0.099 0.000 0.880 255 L CB -0.198 41.719 42.059 -0.235 0.000 1.033 255 L HN 0.499 nan 8.230 nan 0.000 0.450 256 R N 0.602 120.996 120.500 -0.177 0.000 3.125 256 R HA -0.141 4.201 4.340 0.003 0.000 0.258 256 R C 0.605 176.530 176.300 -0.625 0.000 0.968 256 R CA 0.303 56.185 56.100 -0.363 0.000 0.656 256 R CB -2.313 27.799 30.300 -0.313 0.000 1.251 256 R HN 0.606 nan 8.270 nan 0.000 0.428 257 G N -0.619 107.860 108.800 -0.534 0.000 2.503 257 G HA2 -0.309 3.653 3.960 0.003 0.000 0.235 257 G HA3 -0.309 3.653 3.960 0.003 0.000 0.235 257 G C -0.233 174.171 174.900 -0.826 0.000 1.179 257 G CA -0.138 44.385 45.100 -0.961 0.000 0.944 257 G HN 0.313 nan 8.290 nan 0.000 0.580 258 T N 2.073 116.362 114.554 -0.441 0.000 2.834 258 T HA 0.552 4.904 4.350 0.003 0.000 0.298 258 T C 0.112 174.724 174.700 -0.147 0.000 0.966 258 T CA 1.210 63.176 62.100 -0.222 0.000 1.141 258 T CB 0.475 69.314 68.868 -0.049 0.000 0.905 258 T HN 1.058 nan 8.240 nan 0.000 0.535 259 H N -0.586 118.438 119.070 -0.076 0.000 2.717 259 H HA 0.661 5.219 4.556 0.004 0.000 0.366 259 H C 1.042 176.379 175.328 0.014 0.000 1.132 259 H CA -1.064 54.958 56.048 -0.045 0.000 1.180 259 H CB 1.035 30.762 29.762 -0.057 0.000 1.678 259 H HN 0.475 nan 8.280 nan 0.000 0.537 260 G N 1.309 110.193 108.800 0.139 0.000 2.394 260 G HA2 -0.134 3.828 3.960 0.003 0.000 0.215 260 G HA3 -0.134 3.828 3.960 0.003 0.000 0.215 260 G C 0.365 175.379 174.900 0.189 0.000 1.165 260 G CA 0.394 45.562 45.100 0.114 0.000 0.784 260 G HN 0.881 nan 8.290 nan 0.000 0.535 261 S N -0.225 115.605 115.700 0.217 0.000 2.559 261 S HA 0.205 4.677 4.470 0.003 0.000 0.282 261 S C -0.345 174.476 174.600 0.369 0.000 1.336 261 S CA -0.636 57.694 58.200 0.216 0.000 1.037 261 S CB 0.706 63.967 63.200 0.102 0.000 0.853 261 S HN 0.184 nan 8.310 nan 0.000 0.523 262 F N 2.768 122.803 119.950 0.141 0.000 2.404 262 F HA 0.506 5.035 4.527 0.003 0.000 0.358 262 F C 1.021 176.984 175.800 0.272 0.000 1.120 262 F CA -0.589 57.511 58.000 0.166 0.000 1.144 262 F CB -0.152 38.895 39.000 0.079 0.000 1.133 262 F HN 1.159 nan 8.300 nan 0.000 0.495 263 A N 4.391 127.081 122.820 -0.216 0.000 2.799 263 A HA -0.331 3.991 4.320 0.003 0.000 0.287 263 A C 0.797 178.480 177.584 0.164 0.000 1.484 263 A CA 1.380 53.281 52.037 -0.226 0.000 0.813 263 A CB -2.593 15.690 19.000 -1.195 0.000 1.009 263 A HN 0.949 nan 8.150 nan 0.000 0.545 264 N N -0.446 118.336 118.700 0.138 0.000 2.235 264 N HA 0.364 5.106 4.740 0.003 0.000 0.231 264 N C 0.530 175.966 175.510 -0.123 0.000 1.177 264 N CA 0.772 53.873 53.050 0.085 0.000 0.874 264 N CB -0.252 38.257 38.487 0.036 0.000 1.097 264 N HN 0.756 nan 8.380 nan 0.000 0.518 265 G N 0.204 108.886 108.800 -0.198 0.000 2.642 265 G HA2 0.529 4.492 3.960 0.003 0.000 0.291 265 G HA3 0.529 4.492 3.960 0.003 0.000 0.291 265 G C -0.237 174.611 174.900 -0.087 0.000 1.345 265 G CA -0.928 44.027 45.100 -0.241 0.000 1.043 265 G HN 0.201 nan 8.290 nan 0.000 0.528 266 I N 2.225 122.759 120.570 -0.060 0.000 2.455 266 I HA 0.064 4.236 4.170 0.003 0.000 0.303 266 I C -0.465 175.748 176.117 0.159 0.000 1.180 266 I CA -0.147 61.143 61.300 -0.018 0.000 1.469 266 I CB -0.762 37.218 38.000 -0.033 0.000 1.480 266 I HN 0.120 nan 8.210 nan 0.000 0.669 267 N N 5.864 124.617 118.700 0.089 0.000 2.314 267 N HA 0.363 5.105 4.740 0.003 0.000 0.304 267 N C -1.322 174.324 175.510 0.227 0.000 1.073 267 N CA -0.491 52.676 53.050 0.196 0.000 0.822 267 N CB 2.568 41.156 38.487 0.167 0.000 1.280 267 N HN 0.521 nan 8.380 nan 0.000 0.489 268 W N 3.632 124.993 121.300 0.101 0.000 2.543 268 W HA 0.223 4.885 4.660 0.003 0.000 0.318 268 W C 0.785 177.253 176.519 -0.086 0.000 1.002 268 W CA -0.595 56.759 57.345 0.016 0.000 1.302 268 W CB 1.237 30.737 29.460 0.066 0.000 1.299 268 W HN 0.652 nan 8.180 nan 0.000 0.424 269 K N 1.941 122.113 120.400 -0.380 0.000 2.032 269 K HA -0.195 4.127 4.320 0.003 0.000 0.209 269 K C 1.756 178.174 176.600 -0.302 0.000 1.048 269 K CA 2.424 58.376 56.287 -0.559 0.000 0.927 269 K CB -0.130 31.888 32.500 -0.803 0.000 0.712 269 K HN 0.430 nan 8.250 nan 0.000 0.441 270 S N -0.681 114.874 115.700 -0.242 0.000 2.515 270 S HA 0.005 4.477 4.470 0.003 0.000 0.231 270 S C 1.652 176.314 174.600 0.104 0.000 0.987 270 S CA 0.473 58.629 58.200 -0.075 0.000 0.936 270 S CB -0.082 63.063 63.200 -0.091 0.000 0.766 270 S HN 0.445 nan 8.310 nan 0.000 0.528 271 G N 2.325 111.319 108.800 0.322 0.000 2.620 271 G HA2 0.130 4.092 3.960 0.003 0.000 0.200 271 G HA3 0.130 4.092 3.960 0.003 0.000 0.200 271 G C 0.959 175.908 174.900 0.081 0.000 1.710 271 G CA -0.138 45.135 45.100 0.288 0.000 0.919 271 G HN 0.403 nan 8.290 nan 0.000 0.455 272 K N 1.093 121.514 120.400 0.036 0.000 2.372 272 K HA 0.320 4.642 4.320 0.003 0.000 0.200 272 K C 1.010 177.550 176.600 -0.099 0.000 1.022 272 K CA 0.583 56.762 56.287 -0.180 0.000 1.125 272 K CB 0.751 32.927 32.500 -0.541 0.000 0.855 272 K HN 0.761 nan 8.250 nan 0.000 0.524 273 G N 1.247 110.008 108.800 -0.064 0.000 2.660 273 G HA2 -0.312 3.650 3.960 0.003 0.000 0.215 273 G HA3 -0.312 3.650 3.960 0.003 0.000 0.215 273 G C -0.072 174.763 174.900 -0.107 0.000 1.345 273 G CA -0.477 44.531 45.100 -0.152 0.000 0.877 273 G HN 0.133 nan 8.290 nan 0.000 0.549 274 Y N 1.261 121.568 120.300 0.011 0.000 2.529 274 Y HA 0.213 4.765 4.550 0.003 0.000 0.290 274 Y C 2.294 178.194 175.900 0.001 0.000 1.177 274 Y CA 1.020 59.106 58.100 -0.024 0.000 1.305 274 Y CB 0.323 38.745 38.460 -0.062 0.000 1.047 274 Y HN 0.415 nan 8.280 nan 0.000 0.522 275 N N -1.589 117.124 118.700 0.022 0.000 2.240 275 N HA 0.003 4.745 4.740 0.003 0.000 0.240 275 N C -1.270 173.822 175.510 -0.696 0.000 1.277 275 N CA 0.103 52.920 53.050 -0.388 0.000 0.873 275 N CB 0.724 39.139 38.487 -0.120 0.000 1.222 275 N HN 0.156 nan 8.380 nan 0.000 0.507 276 Y N 1.006 121.044 120.300 -0.437 0.000 2.361 276 Y HA 0.372 4.925 4.550 0.004 0.000 0.337 276 Y C -0.718 175.142 175.900 -0.068 0.000 0.965 276 Y CA -0.834 57.094 58.100 -0.286 0.000 1.091 276 Y CB 1.639 39.938 38.460 -0.269 0.000 1.182 276 Y HN -0.207 nan 8.280 nan 0.000 0.450 277 S N 6.158 121.704 115.700 -0.256 0.000 2.498 277 S HA 0.428 4.901 4.470 0.003 0.000 0.324 277 S C -1.000 173.502 174.600 -0.163 0.000 1.071 277 S CA -0.397 57.761 58.200 -0.070 0.000 1.113 277 S CB -0.087 63.088 63.200 -0.042 0.000 0.976 277 S HN 0.586 nan 8.310 nan 0.000 0.462 278 Y N 3.166 123.466 120.300 -0.001 0.000 2.641 278 Y HA 0.049 4.601 4.550 0.003 0.000 0.351 278 Y C 1.815 177.504 175.900 -0.352 0.000 1.269 278 Y CA 0.518 58.601 58.100 -0.029 0.000 1.485 278 Y CB 0.535 38.958 38.460 -0.062 0.000 1.364 278 Y HN 0.700 nan 8.280 nan 0.000 0.651 279 K N 0.083 120.204 120.400 -0.464 0.000 2.098 279 K HA 0.139 4.461 4.320 0.003 0.000 0.203 279 K C -0.578 175.884 176.600 -0.230 0.000 1.051 279 K CA 0.776 56.534 56.287 -0.881 0.000 0.957 279 K CB 0.243 31.948 32.500 -1.325 0.000 0.738 279 K HN 0.402 nan 8.250 nan 0.000 0.447 280 V N 0.516 120.352 119.914 -0.130 0.000 2.876 280 V HA 0.347 4.469 4.120 0.003 0.000 0.312 280 V C -1.073 174.945 176.094 -0.126 0.000 1.085 280 V CA -0.860 61.396 62.300 -0.073 0.000 0.945 280 V CB 1.725 33.505 31.823 -0.072 0.000 1.017 280 V HN 0.275 nan 8.190 nan 0.000 0.428 281 S N 3.310 118.920 115.700 -0.150 0.000 2.546 281 S HA 0.725 5.198 4.470 0.003 0.000 0.272 281 S C -1.398 173.064 174.600 -0.231 0.000 1.140 281 S CA -0.648 57.412 58.200 -0.232 0.000 0.920 281 S CB 2.070 65.136 63.200 -0.223 0.000 1.083 281 S HN 0.773 nan 8.310 nan 0.000 0.476 282 E N 2.952 122.991 120.200 -0.269 0.000 2.308 282 E HA 0.441 4.793 4.350 0.003 0.000 0.275 282 E C -1.231 175.148 176.600 -0.368 0.000 0.890 282 E CA -0.637 55.576 56.400 -0.311 0.000 0.754 282 E CB 2.310 31.845 29.700 -0.275 0.000 1.207 282 E HN 0.683 nan 8.360 nan 0.000 0.426 283 M N 3.298 122.587 119.600 -0.518 0.000 2.181 283 M HA 0.399 4.881 4.480 0.003 0.000 0.323 283 M C -0.695 175.137 176.300 -0.779 0.000 1.004 283 M CA -0.677 54.219 55.300 -0.673 0.000 0.941 283 M CB 1.488 33.526 32.600 -0.938 0.000 1.579 283 M HN 0.342 nan 8.290 nan 0.000 0.427 284 K N 1.916 122.111 120.400 -0.342 0.000 2.477 284 K HA 0.855 5.177 4.320 0.003 0.000 0.255 284 K C -1.102 175.655 176.600 0.261 0.000 0.952 284 K CA -0.983 55.290 56.287 -0.023 0.000 0.826 284 K CB 2.449 34.880 32.500 -0.115 0.000 1.331 284 K HN 0.524 nan 8.250 nan 0.000 0.437 285 V N -1.473 118.704 119.914 0.438 0.000 2.864 285 V HA 0.768 4.890 4.120 0.003 0.000 0.314 285 V C -0.705 175.626 176.094 0.395 0.000 1.073 285 V CA -0.969 61.598 62.300 0.445 0.000 0.956 285 V CB 1.739 33.716 31.823 0.256 0.000 1.023 285 V HN 0.999 nan 8.190 nan 0.000 0.435 286 R N 2.360 122.960 120.500 0.168 0.000 2.604 286 R HA 0.567 4.909 4.340 0.003 0.000 0.270 286 R C -3.193 173.021 176.300 -0.143 0.000 1.052 286 R CA -1.814 54.148 56.100 -0.230 0.000 0.902 286 R CB 2.968 32.666 30.300 -1.002 0.000 1.233 286 R HN 0.614 nan 8.270 nan 0.000 0.455 287 P HA 0.106 nan 4.420 nan 0.000 0.271 287 P C -0.783 176.452 177.300 -0.110 0.000 1.233 287 P CA 0.074 63.118 63.100 -0.092 0.000 0.764 287 P CB 1.159 32.803 31.700 -0.094 0.000 0.825 288 A N 0.000 122.789 122.820 -0.052 0.000 2.254 288 A HA 0.000 4.322 4.320 0.003 0.000 0.244 288 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 288 A CB 0.000 19.003 19.000 0.005 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486