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 1jym_1_D DATA FIRST_RESID 64 DATA SEQUENCE EIKIVKYPDP ILRRRSEVTN FDDNLKRVVR KXFDIXYESK GIGLSAPQVN DATA SEQUENCE ISKRIIVWNA LYEKRKEENE RIFINPSIVE QSLVKLKLIE GCLSFGIEGK DATA SEQUENCE VERPSIVSIS YYDINGYKHL KILKGIHSRI FQHEFDHLNG TLFIDKXTQV DATA SEQUENCE DKKKVRPKLN ELIRDYKATH SEE 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 64 E HA 0.000 nan 4.350 nan 0.000 0.291 64 E C 0.000 176.605 176.600 0.009 0.000 1.382 64 E CA 0.000 56.406 56.400 0.010 0.000 0.976 64 E CB 0.000 29.704 29.700 0.006 0.000 0.812 65 I N 2.739 123.317 120.570 0.014 0.000 3.646 65 I HA 0.097 4.267 4.170 -0.000 0.000 0.301 65 I C 0.187 176.310 176.117 0.010 0.000 1.276 65 I CA 0.364 61.674 61.300 0.016 0.000 1.254 65 I CB -0.079 37.935 38.000 0.023 0.000 1.020 65 I HN 0.242 nan 8.210 nan 0.000 0.473 66 K N 1.929 122.333 120.400 0.006 0.000 2.199 66 K HA 0.081 4.401 4.320 -0.000 0.000 0.226 66 K C -0.097 176.501 176.600 -0.002 0.000 1.237 66 K CA -0.237 56.054 56.287 0.006 0.000 1.170 66 K CB -0.892 31.611 32.500 0.006 0.000 1.418 66 K HN 0.277 nan 8.250 nan 0.000 0.255 67 I N 2.245 122.814 120.570 -0.002 0.000 2.668 67 I HA -0.133 4.037 4.170 -0.000 0.000 0.285 67 I C 0.203 176.316 176.117 -0.006 0.000 1.168 67 I CA 0.006 61.299 61.300 -0.012 0.000 1.424 67 I CB 0.467 38.463 38.000 -0.008 0.000 1.377 67 I HN 0.143 nan 8.210 nan 0.000 0.560 68 V N 4.608 124.510 119.914 -0.019 0.000 2.837 68 V HA 0.677 4.796 4.120 -0.000 0.000 0.310 68 V C -0.096 175.974 176.094 -0.041 0.000 1.059 68 V CA -0.784 61.507 62.300 -0.015 0.000 1.004 68 V CB 1.569 33.379 31.823 -0.022 0.000 1.045 68 V HN 0.707 nan 8.190 nan 0.000 0.465 69 K N 0.264 120.630 120.400 -0.057 0.000 2.350 69 K HA 0.425 4.745 4.320 -0.000 0.000 0.241 69 K C 0.391 176.859 176.600 -0.220 0.000 0.994 69 K CA -0.379 55.837 56.287 -0.119 0.000 0.839 69 K CB 1.428 33.901 32.500 -0.045 0.000 1.244 69 K HN 0.758 nan 8.250 nan 0.000 0.443 70 Y N 2.204 122.175 120.300 -0.548 0.000 1.949 70 Y HA -0.296 4.254 4.550 -0.000 0.000 0.232 70 Y C -1.025 174.634 175.900 -0.401 0.000 1.205 70 Y CA 1.929 59.643 58.100 -0.644 0.000 1.037 70 Y CB -0.489 37.555 38.460 -0.694 0.000 0.849 70 Y HN 0.493 nan 8.280 nan 0.000 0.517 71 P HA 0.023 nan 4.420 nan 0.000 0.256 71 P C -0.715 175.974 177.300 -1.019 0.000 1.335 71 P CA 0.631 63.068 63.100 -1.104 0.000 0.808 71 P CB -0.174 30.917 31.700 -1.014 0.000 1.305 72 D N 0.899 120.856 120.400 -0.738 0.000 2.372 72 D HA 0.038 4.678 4.640 -0.000 0.000 0.243 72 D C -1.381 174.748 176.300 -0.285 0.000 1.121 72 D CA -1.438 52.266 54.000 -0.493 0.000 0.898 72 D CB 1.491 42.160 40.800 -0.218 0.000 1.202 72 D HN 0.006 nan 8.370 nan 0.000 0.428 73 P HA 0.061 nan 4.420 nan 0.000 0.224 73 P C 1.665 178.924 177.300 -0.068 0.000 1.157 73 P CA 0.195 63.230 63.100 -0.109 0.000 0.799 73 P CB 0.444 32.102 31.700 -0.069 0.000 0.809 74 I N -0.784 119.754 120.570 -0.054 0.000 2.361 74 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 74 I C 1.357 177.460 176.117 -0.023 0.000 1.133 74 I CA 1.003 62.284 61.300 -0.032 0.000 1.413 74 I CB -0.104 37.884 38.000 -0.021 0.000 1.073 74 I HN -0.152 nan 8.210 nan 0.000 0.424 75 L N 0.582 121.792 121.223 -0.022 0.000 2.633 75 L HA -0.065 4.275 4.340 -0.000 0.000 0.235 75 L C 1.855 178.727 176.870 0.003 0.000 1.163 75 L CA 1.315 56.167 54.840 0.020 0.000 0.859 75 L CB -0.971 41.111 42.059 0.038 0.000 0.973 75 L HN 0.184 nan 8.230 nan 0.000 0.451 76 R N -1.292 119.194 120.500 -0.023 0.000 2.476 76 R HA 0.257 4.597 4.340 -0.000 0.000 0.276 76 R C 0.388 176.665 176.300 -0.038 0.000 0.941 76 R CA -0.038 56.045 56.100 -0.030 0.000 1.088 76 R CB 0.517 30.799 30.300 -0.031 0.000 1.216 76 R HN 0.234 nan 8.270 nan 0.000 0.533 77 R N 0.813 121.291 120.500 -0.036 0.000 2.532 77 R HA 0.318 4.658 4.340 -0.000 0.000 0.272 77 R C 0.171 176.444 176.300 -0.047 0.000 1.032 77 R CA -0.787 55.290 56.100 -0.038 0.000 1.089 77 R CB 1.318 31.599 30.300 -0.032 0.000 1.098 77 R HN -0.272 nan 8.270 nan 0.000 0.526 78 R N 1.313 121.784 120.500 -0.048 0.000 2.242 78 R HA 0.134 4.474 4.340 -0.000 0.000 0.334 78 R C -0.414 175.855 176.300 -0.051 0.000 1.071 78 R CA 0.072 56.137 56.100 -0.058 0.000 0.922 78 R CB 0.812 31.081 30.300 -0.052 0.000 1.023 78 R HN 0.628 nan 8.270 nan 0.000 0.458 79 S N 2.444 118.110 115.700 -0.057 0.000 2.580 79 S HA 0.077 4.546 4.470 -0.000 0.000 0.266 79 S C 0.321 174.896 174.600 -0.043 0.000 1.354 79 S CA -0.351 57.821 58.200 -0.046 0.000 1.008 79 S CB 1.067 64.240 63.200 -0.045 0.000 0.898 79 S HN 0.427 nan 8.310 nan 0.000 0.555 80 E N 0.146 120.320 120.200 -0.042 0.000 2.232 80 E HA 0.372 4.722 4.350 -0.000 0.000 0.265 80 E C -0.815 175.753 176.600 -0.053 0.000 1.001 80 E CA -0.820 55.551 56.400 -0.048 0.000 0.870 80 E CB 1.298 30.964 29.700 -0.057 0.000 1.175 80 E HN 0.265 nan 8.360 nan 0.000 0.407 81 V N 1.943 121.819 119.914 -0.063 0.000 2.521 81 V HA -0.005 4.114 4.120 -0.000 0.000 0.286 81 V C 0.436 176.453 176.094 -0.128 0.000 1.034 81 V CA 0.301 62.555 62.300 -0.076 0.000 1.045 81 V CB 1.028 32.805 31.823 -0.076 0.000 0.974 81 V HN 0.658 nan 8.190 nan 0.000 0.480 82 T N 6.018 120.498 114.554 -0.122 0.000 2.888 82 T HA 0.073 4.423 4.350 -0.000 0.000 0.301 82 T C 0.819 175.378 174.700 -0.236 0.000 1.001 82 T CA 0.074 62.077 62.100 -0.162 0.000 1.147 82 T CB 0.280 69.091 68.868 -0.094 0.000 0.931 82 T HN 0.752 nan 8.240 nan 0.000 0.541 83 N N 1.571 120.050 118.700 -0.368 0.000 2.638 83 N HA 0.165 4.905 4.740 -0.000 0.000 0.220 83 N C -0.171 175.173 175.510 -0.276 0.000 1.031 83 N CA 0.329 53.132 53.050 -0.413 0.000 1.062 83 N CB -0.119 37.986 38.487 -0.637 0.000 1.406 83 N HN 0.472 nan 8.380 nan 0.000 0.495 84 F N 2.562 122.485 119.950 -0.044 0.000 2.494 84 F HA 0.180 4.707 4.527 -0.000 0.000 0.369 84 F C 1.109 176.884 175.800 -0.041 0.000 1.098 84 F CA -0.675 57.302 58.000 -0.039 0.000 1.154 84 F CB 0.038 39.022 39.000 -0.026 0.000 1.103 84 F HN -0.016 nan 8.300 nan 0.000 0.549 85 D N 2.337 122.791 120.400 0.089 0.000 2.561 85 D HA 0.065 4.705 4.640 -0.000 0.000 0.232 85 D C -0.512 175.808 176.300 0.034 0.000 1.198 85 D CA 0.397 54.411 54.000 0.023 0.000 0.826 85 D CB 0.080 40.853 40.800 -0.045 0.000 0.992 85 D HN 0.622 nan 8.370 nan 0.000 0.490 86 D N -0.878 119.563 120.400 0.069 0.000 2.655 86 D HA 0.146 4.786 4.640 -0.000 0.000 0.229 86 D C -0.281 176.050 176.300 0.051 0.000 1.229 86 D CA -0.538 53.490 54.000 0.048 0.000 0.807 86 D CB 0.915 41.733 40.800 0.029 0.000 1.514 86 D HN -0.233 nan 8.370 nan 0.000 0.444 87 N N 1.428 120.152 118.700 0.039 0.000 2.710 87 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 87 N C -0.603 174.930 175.510 0.038 0.000 1.059 87 N CA 0.796 53.866 53.050 0.033 0.000 0.720 87 N CB -0.633 37.865 38.487 0.018 0.000 0.983 87 N HN 0.470 nan 8.380 nan 0.000 0.544 88 L N -0.780 120.473 121.223 0.050 0.000 3.313 88 L HA 0.143 4.483 4.340 -0.000 0.000 0.339 88 L C 1.011 177.913 176.870 0.053 0.000 1.309 88 L CA -0.209 54.663 54.840 0.053 0.000 0.867 88 L CB 0.515 42.616 42.059 0.069 0.000 1.316 88 L HN -0.057 nan 8.230 nan 0.000 0.604 89 K N 0.145 120.577 120.400 0.053 0.000 2.459 89 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 89 K C 1.688 178.330 176.600 0.070 0.000 1.030 89 K CA 0.422 56.746 56.287 0.061 0.000 1.026 89 K CB 0.116 32.652 32.500 0.061 0.000 0.809 89 K HN 0.405 nan 8.250 nan 0.000 0.504 90 R N 0.253 120.790 120.500 0.061 0.000 2.193 90 R HA 0.031 4.371 4.340 -0.000 0.000 0.213 90 R C 1.829 178.167 176.300 0.063 0.000 1.055 90 R CA 0.447 56.587 56.100 0.066 0.000 0.995 90 R CB -0.594 29.738 30.300 0.052 0.000 0.893 90 R HN -0.104 nan 8.270 nan 0.000 0.459 91 V N 1.169 121.112 119.914 0.049 0.000 2.343 91 V HA -0.200 3.919 4.120 -0.000 0.000 0.247 91 V C 2.299 178.405 176.094 0.021 0.000 1.051 91 V CA 1.503 63.823 62.300 0.032 0.000 1.036 91 V CB -0.245 31.594 31.823 0.026 0.000 0.654 91 V HN 0.143 nan 8.190 nan 0.000 0.451 92 V N -0.292 119.644 119.914 0.035 0.000 2.515 92 V HA -0.216 3.903 4.120 -0.000 0.000 0.250 92 V C 2.613 178.776 176.094 0.116 0.000 1.058 92 V CA 2.082 64.397 62.300 0.024 0.000 1.064 92 V CB -0.617 31.245 31.823 0.065 0.000 0.675 92 V HN 0.440 nan 8.190 nan 0.000 0.461 93 R N 0.315 120.917 120.500 0.171 0.000 2.093 93 R HA 0.005 4.345 4.340 -0.000 0.000 0.224 93 R C 1.341 177.755 176.300 0.190 0.000 1.101 93 R CA 0.817 57.066 56.100 0.249 0.000 0.979 93 R CB -0.163 30.241 30.300 0.173 0.000 0.877 93 R HN 0.275 nan 8.270 nan 0.000 0.441 97 D N 1.516 122.084 120.400 0.280 0.000 2.104 97 D HA -0.087 4.553 4.640 -0.000 0.000 0.194 97 D C 1.281 177.679 176.300 0.163 0.000 0.994 97 D CA 1.322 55.495 54.000 0.288 0.000 0.830 97 D CB -0.112 40.806 40.800 0.195 0.000 0.959 97 D HN 0.007 nan 8.370 nan 0.000 0.452 101 E N -0.201 120.140 120.200 0.234 0.000 2.299 101 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 101 E C 0.842 177.510 176.600 0.114 0.000 0.998 101 E CA 1.435 57.929 56.400 0.156 0.000 0.851 101 E CB -0.094 29.678 29.700 0.120 0.000 0.795 101 E HN 0.151 nan 8.360 nan 0.000 0.492 102 S N 0.864 116.616 115.700 0.087 0.000 2.634 102 S HA 0.076 4.545 4.470 -0.000 0.000 0.221 102 S C -0.458 174.179 174.600 0.061 0.000 0.952 102 S CA -0.100 58.133 58.200 0.055 0.000 0.930 102 S CB -0.205 63.005 63.200 0.016 0.000 0.780 102 S HN 0.325 nan 8.310 nan 0.000 0.498 103 K N 0.773 121.251 120.400 0.130 0.000 3.490 103 K HA -0.164 4.156 4.320 -0.000 0.000 0.273 103 K C 0.252 176.847 176.600 -0.009 0.000 0.916 103 K CA 0.459 56.892 56.287 0.242 0.000 0.718 103 K CB -2.394 30.285 32.500 0.298 0.000 1.477 103 K HN 0.381 nan 8.250 nan 0.000 0.452 104 G N 0.213 108.845 108.800 -0.280 0.000 2.416 104 G HA2 0.548 4.508 3.960 -0.000 0.000 0.329 104 G HA3 0.548 4.508 3.960 -0.000 0.000 0.329 104 G C 0.503 174.862 174.900 -0.902 0.000 1.173 104 G CA -0.928 43.863 45.100 -0.515 0.000 0.929 104 G HN 0.257 nan 8.290 nan 0.000 0.475 105 I N 0.957 120.994 120.570 -0.889 0.000 2.500 105 I HA 0.209 4.379 4.170 -0.000 0.000 0.252 105 I C 1.353 177.335 176.117 -0.225 0.000 1.142 105 I CA 1.184 62.107 61.300 -0.628 0.000 1.451 105 I CB 0.160 37.945 38.000 -0.358 0.000 1.093 105 I HN 0.539 nan 8.210 nan 0.000 0.430 106 G N -0.330 108.330 108.800 -0.233 0.000 2.818 106 G HA2 0.620 4.580 3.960 -0.000 0.000 0.286 106 G HA3 0.620 4.580 3.960 -0.000 0.000 0.286 106 G C -1.962 172.855 174.900 -0.139 0.000 1.364 106 G CA -0.334 44.717 45.100 -0.081 0.000 0.938 106 G HN -0.006 nan 8.290 nan 0.000 0.490 107 L N 0.025 121.189 121.223 -0.099 0.000 2.765 107 L HA 0.606 4.946 4.340 -0.000 0.000 0.254 107 L C -0.462 176.324 176.870 -0.141 0.000 0.939 107 L CA -0.553 54.187 54.840 -0.166 0.000 0.949 107 L CB 1.472 43.408 42.059 -0.206 0.000 1.521 107 L HN 1.153 nan 8.230 nan 0.000 0.434 108 S N 2.221 117.820 115.700 -0.168 0.000 2.599 108 S HA 0.860 5.329 4.470 -0.000 0.000 0.294 108 S C 0.991 175.520 174.600 -0.119 0.000 1.094 108 S CA -0.161 57.968 58.200 -0.118 0.000 0.931 108 S CB 1.741 64.893 63.200 -0.081 0.000 1.093 108 S HN 1.424 nan 8.310 nan 0.000 0.488 109 A N 1.463 124.234 122.820 -0.082 0.000 1.927 109 A HA 0.014 4.333 4.320 -0.000 0.000 0.220 109 A C -0.571 176.980 177.584 -0.055 0.000 1.185 109 A CA 2.102 54.100 52.037 -0.065 0.000 0.639 109 A CB -2.291 16.683 19.000 -0.043 0.000 0.820 109 A HN 0.730 nan 8.150 nan 0.000 0.451 110 P HA -0.185 nan 4.420 nan 0.000 0.216 110 P C 0.976 178.250 177.300 -0.043 0.000 1.150 110 P CA 1.539 64.622 63.100 -0.030 0.000 0.843 110 P CB -0.186 31.516 31.700 0.004 0.000 0.787 111 Q N -0.734 119.013 119.800 -0.087 0.000 2.415 111 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 111 Q C 1.044 177.001 176.000 -0.073 0.000 0.946 111 Q CA 0.519 56.265 55.803 -0.095 0.000 0.951 111 Q CB -0.131 28.503 28.738 -0.173 0.000 1.026 111 Q HN 0.259 nan 8.270 nan 0.000 0.510 112 V N -3.085 116.793 119.914 -0.061 0.000 3.276 112 V HA 0.202 4.322 4.120 -0.000 0.000 0.319 112 V C 0.381 176.460 176.094 -0.025 0.000 1.427 112 V CA -0.341 61.933 62.300 -0.042 0.000 1.102 112 V CB -0.235 31.560 31.823 -0.048 0.000 1.020 112 V HN 0.547 nan 8.190 nan 0.000 0.456 113 N N 1.103 119.788 118.700 -0.024 0.000 2.771 113 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 113 N C -0.778 174.724 175.510 -0.012 0.000 1.069 113 N CA 0.697 53.740 53.050 -0.013 0.000 0.688 113 N CB -0.875 37.611 38.487 -0.001 0.000 0.928 113 N HN 0.710 nan 8.380 nan 0.000 0.551 114 I N 1.355 121.914 120.570 -0.019 0.000 2.497 114 I HA 0.029 4.199 4.170 -0.000 0.000 0.284 114 I C 0.647 176.751 176.117 -0.021 0.000 1.060 114 I CA -0.466 60.823 61.300 -0.017 0.000 1.071 114 I CB 1.682 39.671 38.000 -0.018 0.000 1.216 114 I HN 0.105 nan 8.210 nan 0.000 0.442 115 S N 4.896 120.584 115.700 -0.020 0.000 3.122 115 S HA 0.172 4.642 4.470 -0.000 0.000 0.249 115 S C 0.222 174.804 174.600 -0.030 0.000 1.334 115 S CA -0.069 58.116 58.200 -0.025 0.000 1.251 115 S CB -0.693 62.492 63.200 -0.024 0.000 1.034 115 S HN 0.342 nan 8.310 nan 0.000 0.478 116 K N 0.977 121.359 120.400 -0.029 0.000 2.168 116 K HA 0.427 4.747 4.320 -0.000 0.000 0.239 116 K C 0.171 176.758 176.600 -0.021 0.000 0.999 116 K CA -0.691 55.577 56.287 -0.032 0.000 0.900 116 K CB 0.577 33.059 32.500 -0.031 0.000 1.111 116 K HN 0.034 nan 8.250 nan 0.000 0.452 117 R N 1.668 122.162 120.500 -0.009 0.000 4.231 117 R HA 0.331 4.671 4.340 -0.000 0.000 0.250 117 R C -0.480 175.853 176.300 0.055 0.000 1.600 117 R CA -0.079 56.033 56.100 0.021 0.000 1.523 117 R CB -0.458 29.868 30.300 0.042 0.000 1.422 117 R HN 0.407 nan 8.270 nan 0.000 0.759 118 I N 1.381 121.969 120.570 0.031 0.000 2.530 118 I HA 0.424 4.593 4.170 -0.000 0.000 0.297 118 I C -0.092 176.046 176.117 0.035 0.000 1.011 118 I CA -0.781 60.545 61.300 0.043 0.000 1.107 118 I CB 2.189 40.189 38.000 0.001 0.000 1.285 118 I HN 0.130 nan 8.210 nan 0.000 0.436 119 I N 6.516 127.140 120.570 0.090 0.000 2.468 119 I HA 0.409 4.579 4.170 -0.000 0.000 0.285 119 I C -0.794 175.408 176.117 0.142 0.000 1.039 119 I CA -0.787 60.586 61.300 0.121 0.000 1.074 119 I CB 1.967 40.057 38.000 0.149 0.000 1.228 119 I HN 0.281 nan 8.210 nan 0.000 0.436 120 V N 3.906 123.830 119.914 0.017 0.000 2.823 120 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 120 V C -1.508 174.673 176.094 0.146 0.000 1.072 120 V CA -0.410 61.812 62.300 -0.129 0.000 0.937 120 V CB 1.904 33.234 31.823 -0.822 0.000 1.013 120 V HN 0.957 nan 8.190 nan 0.000 0.430 121 W N 2.522 123.911 121.300 0.149 0.000 3.057 121 W HA 0.748 5.408 4.660 -0.000 0.000 0.328 121 W C -2.195 174.510 176.519 0.311 0.000 1.232 121 W CA -0.803 56.653 57.345 0.185 0.000 1.187 121 W CB 1.162 30.690 29.460 0.113 0.000 1.417 121 W HN 0.805 nan 8.180 nan 0.000 0.569 122 N N 1.247 120.309 118.700 0.604 0.000 2.581 122 N HA 0.444 5.184 4.740 -0.000 0.000 0.279 122 N C 0.143 175.957 175.510 0.507 0.000 1.124 122 N CA 0.166 53.509 53.050 0.488 0.000 0.833 122 N CB 1.812 40.536 38.487 0.394 0.000 1.338 122 N HN 0.919 nan 8.380 nan 0.000 0.533 123 A N 3.202 126.335 122.820 0.522 0.000 2.216 123 A HA 0.130 4.450 4.320 -0.000 0.000 0.214 123 A C 0.574 178.320 177.584 0.269 0.000 1.160 123 A CA 0.744 52.959 52.037 0.296 0.000 0.725 123 A CB -0.176 18.877 19.000 0.088 0.000 0.784 123 A HN 0.603 nan 8.150 nan 0.000 0.472 124 L N 0.415 121.807 121.223 0.282 0.000 2.502 124 L HA 0.250 4.589 4.340 -0.000 0.000 0.247 124 L C 0.462 177.461 176.870 0.215 0.000 1.180 124 L CA -0.597 54.348 54.840 0.175 0.000 0.956 124 L CB 0.700 42.831 42.059 0.121 0.000 1.282 124 L HN 0.612 nan 8.230 nan 0.000 0.470 125 Y N -1.384 119.009 120.300 0.155 0.000 2.500 125 Y HA 0.181 4.731 4.550 -0.000 0.000 0.270 125 Y C 1.529 177.529 175.900 0.166 0.000 1.134 125 Y CA -0.183 58.051 58.100 0.225 0.000 1.293 125 Y CB -0.213 38.388 38.460 0.235 0.000 1.063 125 Y HN 0.329 nan 8.280 nan 0.000 0.534 126 E N 1.194 121.128 120.200 -0.444 0.000 2.409 126 E HA -0.066 4.284 4.350 -0.000 0.000 0.198 126 E C -0.033 176.496 176.600 -0.119 0.000 1.024 126 E CA 0.771 56.971 56.400 -0.333 0.000 0.861 126 E CB 0.016 29.506 29.700 -0.350 0.000 0.788 126 E HN 0.414 nan 8.360 nan 0.000 0.521 127 K N 1.143 121.509 120.400 -0.056 0.000 2.579 127 K HA 0.241 4.561 4.320 -0.000 0.000 0.225 127 K C -0.962 175.626 176.600 -0.021 0.000 0.992 127 K CA -0.290 55.976 56.287 -0.036 0.000 1.018 127 K CB 1.145 33.631 32.500 -0.024 0.000 1.249 127 K HN -0.120 nan 8.250 nan 0.000 0.489 128 R N 2.502 122.948 120.500 -0.090 0.000 2.483 128 R HA 0.025 4.365 4.340 -0.000 0.000 0.329 128 R C -0.449 175.760 176.300 -0.153 0.000 0.961 128 R CA 0.653 56.620 56.100 -0.220 0.000 1.041 128 R CB 0.155 30.172 30.300 -0.473 0.000 0.930 128 R HN 0.243 nan 8.270 nan 0.000 0.413 129 K N 2.691 123.035 120.400 -0.092 0.000 2.615 129 K HA 0.081 4.401 4.320 -0.000 0.000 0.249 129 K C -0.917 175.636 176.600 -0.079 0.000 0.977 129 K CA -0.604 55.639 56.287 -0.073 0.000 0.833 129 K CB 2.003 34.484 32.500 -0.032 0.000 1.208 129 K HN 0.526 nan 8.250 nan 0.000 0.443 130 E N 2.712 122.851 120.200 -0.102 0.000 2.415 130 E HA -0.021 4.329 4.350 -0.000 0.000 0.262 130 E C -0.579 175.973 176.600 -0.080 0.000 1.038 130 E CA -0.094 56.238 56.400 -0.113 0.000 0.921 130 E CB 0.360 30.003 29.700 -0.096 0.000 0.950 130 E HN 0.588 nan 8.360 nan 0.000 0.438 131 E N 0.246 120.393 120.200 -0.089 0.000 3.801 131 E HA -0.318 4.031 4.350 -0.000 0.000 0.319 131 E C 0.353 176.926 176.600 -0.044 0.000 0.784 131 E CA 1.025 57.387 56.400 -0.064 0.000 1.183 131 E CB -1.367 28.307 29.700 -0.044 0.000 1.601 131 E HN 0.743 nan 8.360 nan 0.000 0.441 132 N N 0.218 118.898 118.700 -0.033 0.000 2.184 132 N HA 0.013 4.753 4.740 -0.000 0.000 0.206 132 N C -0.347 175.184 175.510 0.034 0.000 1.151 132 N CA -0.004 53.060 53.050 0.023 0.000 0.878 132 N CB 0.591 39.111 38.487 0.055 0.000 1.014 132 N HN 0.200 nan 8.380 nan 0.000 0.512 133 E N 0.959 121.127 120.200 -0.054 0.000 2.343 133 E HA 0.246 4.596 4.350 -0.000 0.000 0.269 133 E C -0.390 176.144 176.600 -0.111 0.000 1.047 133 E CA -0.156 56.199 56.400 -0.077 0.000 0.874 133 E CB 1.044 30.495 29.700 -0.415 0.000 1.033 133 E HN 0.050 nan 8.360 nan 0.000 0.409 134 R N 2.590 122.987 120.500 -0.171 0.000 2.451 134 R HA 0.451 4.791 4.340 -0.000 0.000 0.307 134 R C -0.553 175.439 176.300 -0.513 0.000 0.965 134 R CA -0.492 55.282 56.100 -0.543 0.000 0.865 134 R CB 0.717 30.424 30.300 -0.988 0.000 1.174 134 R HN 0.482 nan 8.270 nan 0.000 0.455 135 I N 2.824 123.073 120.570 -0.535 0.000 2.437 135 I HA 0.499 4.669 4.170 -0.000 0.000 0.298 135 I C -0.569 175.122 176.117 -0.710 0.000 0.984 135 I CA -0.758 60.324 61.300 -0.363 0.000 1.214 135 I CB 0.945 38.883 38.000 -0.104 0.000 1.365 135 I HN 0.317 nan 8.210 nan 0.000 0.469 136 F N 5.732 125.633 119.950 -0.083 0.000 2.585 136 F HA 0.508 5.035 4.527 -0.000 0.000 0.319 136 F C -0.530 175.354 175.800 0.140 0.000 1.165 136 F CA -0.487 57.517 58.000 0.007 0.000 0.949 136 F CB 1.437 40.395 39.000 -0.069 0.000 1.218 136 F HN 0.122 nan 8.300 nan 0.000 0.453 137 I N 3.749 124.565 120.570 0.411 0.000 2.377 137 I HA 0.342 4.512 4.170 -0.000 0.000 0.293 137 I C -0.089 176.274 176.117 0.409 0.000 0.987 137 I CA -0.607 60.880 61.300 0.310 0.000 1.185 137 I CB 1.047 39.176 38.000 0.216 0.000 1.341 137 I HN 0.531 nan 8.210 nan 0.000 0.455 138 N N 4.171 123.045 118.700 0.289 0.000 2.671 138 N HA -0.124 4.616 4.740 -0.000 0.000 0.261 138 N C -2.429 173.363 175.510 0.471 0.000 1.053 138 N CA 0.243 53.477 53.050 0.308 0.000 0.732 138 N CB -0.970 37.618 38.487 0.169 0.000 0.887 138 N HN 0.385 nan 8.380 nan 0.000 0.546 139 P HA 0.336 nan 4.420 nan 0.000 0.276 139 P C -0.327 177.241 177.300 0.447 0.000 1.261 139 P CA -0.159 63.234 63.100 0.489 0.000 0.800 139 P CB 1.521 33.505 31.700 0.472 0.000 1.066 140 S N 0.001 115.871 115.700 0.283 0.000 2.560 140 S HA 0.406 4.876 4.470 -0.000 0.000 0.283 140 S C -1.030 173.545 174.600 -0.040 0.000 1.141 140 S CA -0.729 57.574 58.200 0.172 0.000 0.902 140 S CB 0.246 63.574 63.200 0.212 0.000 1.104 140 S HN 0.243 nan 8.310 nan 0.000 0.454 141 I N 5.000 125.467 120.570 -0.172 0.000 2.371 141 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 141 I C 1.317 177.407 176.117 -0.045 0.000 1.028 141 I CA -0.304 60.894 61.300 -0.169 0.000 1.345 141 I CB 1.738 39.616 38.000 -0.204 0.000 1.407 141 I HN 0.649 nan 8.210 nan 0.000 0.501 142 V N 3.186 123.070 119.914 -0.050 0.000 3.379 142 V HA 0.378 4.498 4.120 -0.000 0.000 0.249 142 V C 0.511 176.595 176.094 -0.017 0.000 1.184 142 V CA 0.826 63.116 62.300 -0.017 0.000 1.106 142 V CB 0.493 32.309 31.823 -0.013 0.000 0.826 142 V HN 0.708 nan 8.190 nan 0.000 0.465 143 E N 0.454 120.634 120.200 -0.034 0.000 2.430 143 E HA 0.551 4.901 4.350 -0.000 0.000 0.279 143 E C -1.551 175.029 176.600 -0.034 0.000 1.003 143 E CA -0.356 56.030 56.400 -0.024 0.000 0.801 143 E CB 2.234 31.920 29.700 -0.022 0.000 1.313 143 E HN 0.743 nan 8.360 nan 0.000 0.459 144 Q N -1.051 118.736 119.800 -0.021 0.000 2.522 144 Q HA 0.559 4.898 4.340 -0.000 0.000 0.285 144 Q C -0.752 175.240 176.000 -0.012 0.000 0.982 144 Q CA -0.858 54.932 55.803 -0.021 0.000 0.805 144 Q CB 1.588 30.320 28.738 -0.011 0.000 1.457 144 Q HN 0.307 nan 8.270 nan 0.000 0.394 145 S N 0.568 116.261 115.700 -0.012 0.000 2.579 145 S HA 0.111 4.580 4.470 -0.000 0.000 0.275 145 S C 0.819 175.417 174.600 -0.002 0.000 1.345 145 S CA -0.594 57.602 58.200 -0.007 0.000 1.031 145 S CB 0.351 63.547 63.200 -0.006 0.000 0.892 145 S HN 0.629 nan 8.310 nan 0.000 0.529 146 L N 4.404 125.626 121.223 -0.001 0.000 2.156 146 L HA 0.160 4.500 4.340 -0.000 0.000 0.208 146 L C 0.539 177.409 176.870 0.001 0.000 1.095 146 L CA 1.039 55.879 54.840 0.000 0.000 0.770 146 L CB -0.610 41.449 42.059 0.000 0.000 0.914 146 L HN 0.486 nan 8.230 nan 0.000 0.439 147 V N 1.407 121.320 119.914 -0.000 0.000 2.555 147 V HA 0.092 4.212 4.120 -0.000 0.000 0.286 147 V C 0.481 176.575 176.094 0.000 0.000 1.044 147 V CA -0.185 62.115 62.300 -0.000 0.000 1.026 147 V CB 1.131 32.954 31.823 -0.000 0.000 0.981 147 V HN 0.239 nan 8.190 nan 0.000 0.480 148 K N 4.201 124.602 120.400 0.000 0.000 2.313 148 K HA 0.777 5.097 4.320 -0.000 0.000 0.235 148 K C -1.624 174.976 176.600 -0.000 0.000 1.035 148 K CA -1.032 55.256 56.287 0.001 0.000 0.868 148 K CB 1.693 34.194 32.500 0.002 0.000 1.232 148 K HN 0.219 nan 8.250 nan 0.000 0.459 149 L N 1.868 123.091 121.223 -0.000 0.000 2.505 149 L HA 0.272 4.611 4.340 -0.000 0.000 0.266 149 L C -1.219 175.650 176.870 -0.001 0.000 0.954 149 L CA -0.626 54.213 54.840 -0.002 0.000 0.852 149 L CB 1.847 43.903 42.059 -0.004 0.000 1.282 149 L HN 0.586 nan 8.230 nan 0.000 0.403 150 K N 5.051 125.450 120.400 -0.003 0.000 2.206 150 K HA 0.611 4.931 4.320 -0.000 0.000 0.268 150 K C -0.747 175.851 176.600 -0.003 0.000 1.111 150 K CA -0.368 55.917 56.287 -0.002 0.000 0.955 150 K CB 0.579 33.076 32.500 -0.005 0.000 1.406 150 K HN 0.382 nan 8.250 nan 0.000 0.427 151 L N 3.106 124.329 121.223 -0.001 0.000 2.334 151 L HA 0.536 4.876 4.340 -0.000 0.000 0.270 151 L C 0.186 177.057 176.870 0.002 0.000 1.018 151 L CA -1.465 53.371 54.840 -0.007 0.000 0.811 151 L CB 1.370 43.417 42.059 -0.020 0.000 1.271 151 L HN 0.442 nan 8.230 nan 0.000 0.443 152 I N 1.175 121.743 120.570 -0.003 0.000 2.352 152 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 152 I C 0.052 176.167 176.117 -0.003 0.000 1.036 152 I CA -0.036 61.269 61.300 0.009 0.000 1.336 152 I CB 0.776 38.777 38.000 0.003 0.000 1.407 152 I HN 0.614 nan 8.210 nan 0.000 0.497 153 E N 3.423 123.642 120.200 0.033 0.000 2.263 153 E HA 0.702 5.052 4.350 -0.000 0.000 0.264 153 E C -0.279 176.276 176.600 -0.075 0.000 0.923 153 E CA -0.789 55.578 56.400 -0.057 0.000 0.802 153 E CB 2.424 32.096 29.700 -0.047 0.000 1.228 153 E HN 0.735 nan 8.360 nan 0.000 0.417 154 G N -0.241 108.389 108.800 -0.283 0.000 2.600 154 G HA2 0.558 4.518 3.960 -0.000 0.000 0.303 154 G HA3 0.558 4.518 3.960 -0.000 0.000 0.303 154 G C -1.484 173.052 174.900 -0.607 0.000 1.253 154 G CA -0.427 44.504 45.100 -0.281 0.000 0.974 154 G HN 0.570 nan 8.290 nan 0.000 0.483 155 C N 1.615 120.693 119.300 -0.370 0.000 2.782 155 C HA 0.490 4.950 4.460 -0.000 0.000 0.328 155 C C 0.948 175.986 174.990 0.080 0.000 1.145 155 C CA -0.641 58.269 59.018 -0.180 0.000 1.358 155 C CB 0.875 28.640 27.740 0.041 0.000 1.841 155 C HN 0.653 nan 8.230 nan 0.000 0.477 156 L N 3.870 125.098 121.223 0.009 0.000 2.549 156 L HA 0.140 4.480 4.340 -0.000 0.000 0.229 156 L C 2.142 179.054 176.870 0.069 0.000 1.158 156 L CA 1.519 56.366 54.840 0.013 0.000 0.842 156 L CB -0.377 41.641 42.059 -0.069 0.000 0.952 156 L HN 0.853 nan 8.230 nan 0.000 0.452 157 S N -1.025 114.767 115.700 0.153 0.000 2.605 157 S HA 0.251 4.720 4.470 -0.000 0.000 0.217 157 S C -0.321 174.197 174.600 -0.136 0.000 0.958 157 S CA -0.098 58.106 58.200 0.007 0.000 0.919 157 S CB -0.216 62.969 63.200 -0.024 0.000 0.780 157 S HN 0.164 nan 8.310 nan 0.000 0.507 158 F N -0.733 119.297 119.950 0.133 0.000 2.588 158 F HA 0.438 4.965 4.527 -0.000 0.000 0.314 158 F C 0.876 176.741 175.800 0.107 0.000 1.134 158 F CA -1.164 56.923 58.000 0.145 0.000 0.961 158 F CB 1.078 40.209 39.000 0.220 0.000 1.239 158 F HN -0.082 nan 8.300 nan 0.000 0.448 159 G N 2.232 111.188 108.800 0.260 0.000 2.990 159 G HA2 0.165 4.125 3.960 -0.000 0.000 0.206 159 G HA3 0.165 4.125 3.960 -0.000 0.000 0.206 159 G C 0.199 175.201 174.900 0.169 0.000 1.169 159 G CA 0.446 45.651 45.100 0.174 0.000 0.819 159 G HN 0.348 nan 8.290 nan 0.000 0.517 160 I N -0.568 120.143 120.570 0.235 0.000 2.664 160 I HA 0.458 4.628 4.170 -0.000 0.000 0.308 160 I C 0.087 176.289 176.117 0.141 0.000 0.984 160 I CA -0.721 60.668 61.300 0.148 0.000 1.213 160 I CB 2.031 40.092 38.000 0.102 0.000 1.379 160 I HN 0.088 nan 8.210 nan 0.000 0.501 161 E N 2.026 122.268 120.200 0.070 0.000 2.340 161 E HA 0.792 5.142 4.350 -0.000 0.000 0.273 161 E C -1.073 175.546 176.600 0.032 0.000 0.891 161 E CA -0.801 55.654 56.400 0.092 0.000 0.757 161 E CB 2.071 31.804 29.700 0.054 0.000 1.231 161 E HN 0.756 nan 8.360 nan 0.000 0.439 162 G N 2.124 110.975 108.800 0.084 0.000 2.368 162 G HA2 0.238 4.198 3.960 -0.000 0.000 0.293 162 G HA3 0.238 4.198 3.960 -0.000 0.000 0.293 162 G C -1.625 173.302 174.900 0.045 0.000 1.467 162 G CA -0.939 44.161 45.100 0.000 0.000 0.804 162 G HN 0.392 nan 8.290 nan 0.000 0.535 163 K N -0.078 120.320 120.400 -0.003 0.000 2.201 163 K HA 0.644 4.964 4.320 -0.000 0.000 0.278 163 K C -0.634 175.970 176.600 0.007 0.000 1.027 163 K CA -0.507 55.785 56.287 0.009 0.000 0.909 163 K CB 1.989 34.484 32.500 -0.009 0.000 1.062 163 K HN 0.258 nan 8.250 nan 0.000 0.465 164 V N 2.373 122.307 119.914 0.033 0.000 2.709 164 V HA 0.192 4.312 4.120 -0.000 0.000 0.308 164 V C -0.554 175.551 176.094 0.019 0.000 1.062 164 V CA -0.874 61.445 62.300 0.031 0.000 0.901 164 V CB 1.804 33.678 31.823 0.085 0.000 1.003 164 V HN 0.753 nan 8.190 nan 0.000 0.425 165 E N 4.843 125.048 120.200 0.007 0.000 2.014 165 E HA 0.417 4.766 4.350 -0.000 0.000 0.275 165 E C -0.570 176.037 176.600 0.010 0.000 0.997 165 E CA -0.484 55.919 56.400 0.005 0.000 0.804 165 E CB 0.535 30.234 29.700 -0.002 0.000 1.090 165 E HN 0.561 nan 8.360 nan 0.000 0.401 166 R N 4.086 124.594 120.500 0.014 0.000 2.778 166 R HA 0.469 4.809 4.340 -0.000 0.000 0.277 166 R C -2.450 173.858 176.300 0.012 0.000 0.977 166 R CA -2.326 53.785 56.100 0.019 0.000 0.950 166 R CB 1.265 31.581 30.300 0.026 0.000 1.165 166 R HN 0.388 nan 8.270 nan 0.000 0.474 167 P HA -0.038 nan 4.420 nan 0.000 0.269 167 P C 0.314 177.615 177.300 0.001 0.000 1.209 167 P CA 0.126 63.230 63.100 0.006 0.000 0.776 167 P CB 1.005 32.709 31.700 0.006 0.000 0.876 168 S N 1.884 117.583 115.700 -0.002 0.000 2.353 168 S HA -0.067 4.402 4.470 -0.000 0.000 0.222 168 S C 0.835 175.432 174.600 -0.006 0.000 1.035 168 S CA 1.006 59.204 58.200 -0.003 0.000 1.025 168 S CB -0.457 62.742 63.200 -0.001 0.000 0.902 168 S HN 0.395 nan 8.310 nan 0.000 0.440 169 I N 1.756 122.319 120.570 -0.011 0.000 2.498 169 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 169 I C -0.825 175.268 176.117 -0.040 0.000 1.032 169 I CA -0.958 60.330 61.300 -0.021 0.000 1.073 169 I CB 2.152 40.143 38.000 -0.015 0.000 1.251 169 I HN 0.029 nan 8.210 nan 0.000 0.426 170 V N 1.736 121.606 119.914 -0.075 0.000 2.769 170 V HA 0.646 4.765 4.120 -0.000 0.000 0.312 170 V C -0.108 175.901 176.094 -0.142 0.000 1.058 170 V CA -0.637 61.597 62.300 -0.111 0.000 0.952 170 V CB 1.734 33.460 31.823 -0.161 0.000 1.019 170 V HN 0.723 nan 8.190 nan 0.000 0.445 171 S N 3.623 119.249 115.700 -0.124 0.000 2.422 171 S HA 0.710 5.180 4.470 -0.000 0.000 0.308 171 S C -0.630 173.882 174.600 -0.147 0.000 1.097 171 S CA -0.595 57.538 58.200 -0.111 0.000 1.099 171 S CB 0.125 63.288 63.200 -0.062 0.000 0.976 171 S HN 0.585 nan 8.310 nan 0.000 0.471 172 I N 4.126 124.597 120.570 -0.165 0.000 2.493 172 I HA 0.471 4.641 4.170 -0.000 0.000 0.298 172 I C 0.357 176.474 176.117 -0.001 0.000 0.998 172 I CA -0.611 60.578 61.300 -0.185 0.000 1.137 172 I CB 1.795 39.531 38.000 -0.440 0.000 1.310 172 I HN 0.748 nan 8.210 nan 0.000 0.445 173 S N 6.631 122.359 115.700 0.047 0.000 2.502 173 S HA 0.854 5.324 4.470 -0.000 0.000 0.304 173 S C -0.958 173.775 174.600 0.221 0.000 1.097 173 S CA -0.397 57.846 58.200 0.072 0.000 1.045 173 S CB 1.805 65.010 63.200 0.009 0.000 1.019 173 S HN 0.597 nan 8.310 nan 0.000 0.481 174 Y N 0.056 120.360 120.300 0.007 0.000 2.853 174 Y HA 0.769 5.319 4.550 -0.000 0.000 0.326 174 Y C -2.331 173.551 175.900 -0.031 0.000 1.384 174 Y CA -1.859 56.324 58.100 0.139 0.000 1.077 174 Y CB 0.623 39.304 38.460 0.369 0.000 1.395 174 Y HN 0.612 nan 8.280 nan 0.000 0.451 175 Y N 1.154 121.642 120.300 0.313 0.000 2.477 175 Y HA 0.405 4.954 4.550 -0.000 0.000 0.347 175 Y C -0.395 175.662 175.900 0.262 0.000 0.981 175 Y CA -1.093 57.118 58.100 0.185 0.000 1.033 175 Y CB 1.608 40.157 38.460 0.149 0.000 1.245 175 Y HN 0.761 nan 8.280 nan 0.000 0.455 176 D N 1.448 122.052 120.400 0.339 0.000 2.414 176 D HA 0.033 4.673 4.640 -0.000 0.000 0.259 176 D C 1.360 177.774 176.300 0.191 0.000 1.269 176 D CA -0.303 53.826 54.000 0.216 0.000 1.028 176 D CB 0.582 41.496 40.800 0.190 0.000 1.093 176 D HN 0.444 nan 8.370 nan 0.000 0.545 177 I N -1.201 119.445 120.570 0.126 0.000 2.264 177 I HA -0.227 3.942 4.170 -0.000 0.000 0.248 177 I C 0.592 176.754 176.117 0.074 0.000 1.111 177 I CA 1.356 62.712 61.300 0.093 0.000 1.382 177 I CB -1.689 36.357 38.000 0.076 0.000 1.060 177 I HN 0.254 nan 8.210 nan 0.000 0.418 178 N N 0.962 119.714 118.700 0.086 0.000 2.322 178 N HA 0.299 5.039 4.740 -0.000 0.000 0.194 178 N C 1.226 176.579 175.510 -0.261 0.000 1.126 178 N CA 0.769 53.805 53.050 -0.024 0.000 0.845 178 N CB 0.760 39.292 38.487 0.075 0.000 0.976 178 N HN 0.598 nan 8.380 nan 0.000 0.475 179 G N -0.695 108.024 108.800 -0.135 0.000 2.201 179 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.212 179 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.212 179 G C -0.500 174.386 174.900 -0.023 0.000 0.994 179 G CA -0.563 44.441 45.100 -0.161 0.000 0.644 179 G HN 0.243 nan 8.290 nan 0.000 0.508 180 Y N 1.127 121.552 120.300 0.209 0.000 2.319 180 Y HA 0.581 5.131 4.550 -0.000 0.000 0.328 180 Y C 0.854 176.826 175.900 0.120 0.000 1.133 180 Y CA -0.378 57.804 58.100 0.137 0.000 1.265 180 Y CB 0.886 39.368 38.460 0.037 0.000 1.218 180 Y HN 0.206 nan 8.280 nan 0.000 0.508 181 K N 3.056 123.495 120.400 0.065 0.000 2.237 181 K HA 0.251 4.571 4.320 -0.000 0.000 0.270 181 K C -1.118 175.202 176.600 -0.467 0.000 1.015 181 K CA -0.116 55.952 56.287 -0.364 0.000 0.949 181 K CB 0.405 32.684 32.500 -0.368 0.000 0.976 181 K HN 0.713 nan 8.250 nan 0.000 0.472 182 H N 2.733 121.453 119.070 -0.585 0.000 2.930 182 H HA 0.362 4.918 4.556 -0.000 0.000 0.371 182 H C -1.292 173.794 175.328 -0.403 0.000 1.169 182 H CA -0.964 54.767 56.048 -0.529 0.000 1.157 182 H CB 1.451 30.687 29.762 -0.877 0.000 1.789 182 H HN 0.264 nan 8.280 nan 0.000 0.547 183 L N 1.992 123.168 121.223 -0.078 0.000 2.346 183 L HA 0.474 4.814 4.340 -0.000 0.000 0.276 183 L C -0.186 176.733 176.870 0.083 0.000 1.006 183 L CA -0.262 54.574 54.840 -0.008 0.000 0.817 183 L CB 1.504 43.543 42.059 -0.034 0.000 1.272 183 L HN 0.557 nan 8.230 nan 0.000 0.421 184 K N 2.480 122.947 120.400 0.112 0.000 2.551 184 K HA 0.608 4.928 4.320 -0.000 0.000 0.269 184 K C -1.683 174.925 176.600 0.013 0.000 0.949 184 K CA -0.704 55.653 56.287 0.116 0.000 0.849 184 K CB 2.229 34.896 32.500 0.278 0.000 1.411 184 K HN 0.293 nan 8.250 nan 0.000 0.432 185 I N 4.342 124.912 120.570 -0.001 0.000 2.354 185 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 185 I C -0.425 175.667 176.117 -0.042 0.000 1.007 185 I CA -0.491 60.786 61.300 -0.038 0.000 1.167 185 I CB 0.883 38.872 38.000 -0.019 0.000 1.320 185 I HN 0.492 nan 8.210 nan 0.000 0.458 186 L N 6.474 127.642 121.223 -0.092 0.000 2.307 186 L HA 0.502 4.842 4.340 -0.000 0.000 0.282 186 L C 0.138 177.002 176.870 -0.010 0.000 1.051 186 L CA -0.394 54.416 54.840 -0.050 0.000 0.804 186 L CB 1.299 43.273 42.059 -0.140 0.000 1.197 186 L HN 0.505 nan 8.230 nan 0.000 0.431 187 K N 2.060 122.496 120.400 0.059 0.000 2.565 187 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 187 K C -0.143 176.525 176.600 0.112 0.000 0.956 187 K CA 0.237 56.558 56.287 0.057 0.000 0.809 187 K CB 1.812 34.338 32.500 0.043 0.000 1.267 187 K HN 0.747 nan 8.250 nan 0.000 0.438 188 G N 3.619 112.460 108.800 0.068 0.000 2.826 188 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.233 188 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.233 188 G C 0.276 175.174 174.900 -0.002 0.000 1.296 188 G CA 0.025 45.161 45.100 0.060 0.000 1.001 188 G HN 0.589 nan 8.290 nan 0.000 0.576 189 I N 1.332 121.868 120.570 -0.057 0.000 3.427 189 I HA 0.171 4.341 4.170 -0.000 0.000 0.288 189 I C 2.095 178.005 176.117 -0.345 0.000 1.249 189 I CA 0.710 61.882 61.300 -0.214 0.000 1.421 189 I CB -0.198 37.643 38.000 -0.266 0.000 1.086 189 I HN 0.565 nan 8.210 nan 0.000 0.448 190 H N -0.875 118.155 119.070 -0.066 0.000 2.482 190 H HA 0.002 4.558 4.556 -0.000 0.000 0.286 190 H C 2.361 177.607 175.328 -0.137 0.000 1.017 190 H CA 1.193 57.209 56.048 -0.054 0.000 1.322 190 H CB 0.238 30.210 29.762 0.349 0.000 1.426 190 H HN 0.302 nan 8.280 nan 0.000 0.546 191 S N 0.571 116.292 115.700 0.035 0.000 2.414 191 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 191 S C 2.226 176.799 174.600 -0.046 0.000 1.022 191 S CA 0.459 58.653 58.200 -0.009 0.000 0.958 191 S CB 0.218 63.416 63.200 -0.003 0.000 0.797 191 S HN 0.100 nan 8.310 nan 0.000 0.493 192 R N 1.553 121.986 120.500 -0.111 0.000 2.082 192 R HA 0.169 4.509 4.340 -0.000 0.000 0.228 192 R C 2.145 178.338 176.300 -0.178 0.000 1.140 192 R CA 2.101 58.126 56.100 -0.125 0.000 0.920 192 R CB -1.313 28.892 30.300 -0.159 0.000 0.828 192 R HN 0.559 nan 8.270 nan 0.000 0.430 193 I N -0.058 120.273 120.570 -0.399 0.000 2.208 193 I HA -0.282 3.887 4.170 -0.000 0.000 0.245 193 I C 2.149 178.019 176.117 -0.410 0.000 1.097 193 I CA 1.381 62.352 61.300 -0.548 0.000 1.363 193 I CB -0.358 37.029 38.000 -1.020 0.000 1.051 193 I HN 0.125 nan 8.210 nan 0.000 0.413 194 F N 1.650 121.241 119.950 -0.598 0.000 2.095 194 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 194 F C 2.598 178.379 175.800 -0.031 0.000 1.104 194 F CA 1.810 59.681 58.000 -0.216 0.000 1.232 194 F CB -0.275 38.632 39.000 -0.155 0.000 0.987 194 F HN 0.040 nan 8.300 nan 0.000 0.475 195 Q N -1.561 118.354 119.800 0.192 0.000 2.364 195 Q HA -0.214 4.126 4.340 -0.000 0.000 0.207 195 Q C 1.715 177.780 176.000 0.108 0.000 0.970 195 Q CA 1.354 57.267 55.803 0.184 0.000 0.888 195 Q CB -0.285 28.542 28.738 0.149 0.000 0.951 195 Q HN 0.648 nan 8.270 nan 0.000 0.469 196 H N 0.768 119.812 119.070 -0.043 0.000 2.306 196 H HA -0.015 4.540 4.556 -0.000 0.000 0.307 196 H C 1.792 177.140 175.328 0.032 0.000 1.061 196 H CA 1.196 57.217 56.048 -0.044 0.000 1.359 196 H CB 0.470 30.160 29.762 -0.121 0.000 1.407 196 H HN 0.068 nan 8.280 nan 0.000 0.517 197 E N 0.097 120.392 120.200 0.158 0.000 2.204 197 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 197 E C 2.030 178.635 176.600 0.009 0.000 0.989 197 E CA 0.690 57.158 56.400 0.113 0.000 0.824 197 E CB -0.383 29.349 29.700 0.054 0.000 0.756 197 E HN 0.543 nan 8.360 nan 0.000 0.477 198 F N 2.125 121.903 119.950 -0.286 0.000 2.259 198 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 198 F C 1.688 177.405 175.800 -0.138 0.000 1.088 198 F CA 1.075 58.898 58.000 -0.296 0.000 1.358 198 F CB 0.273 39.036 39.000 -0.394 0.000 1.040 198 F HN -0.145 nan 8.300 nan 0.000 0.505 199 D N -0.525 119.802 120.400 -0.121 0.000 2.117 199 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 199 D C 2.183 178.321 176.300 -0.270 0.000 0.987 199 D CA 1.300 55.158 54.000 -0.235 0.000 0.829 199 D CB -0.497 40.169 40.800 -0.223 0.000 0.961 199 D HN 0.367 nan 8.370 nan 0.000 0.460 200 H N -0.173 118.772 119.070 -0.207 0.000 2.422 200 H HA -0.050 4.506 4.556 -0.000 0.000 0.298 200 H C 1.785 177.021 175.328 -0.152 0.000 1.098 200 H CA 0.752 56.712 56.048 -0.148 0.000 1.315 200 H CB -0.032 29.669 29.762 -0.101 0.000 1.382 200 H HN 0.218 nan 8.280 nan 0.000 0.523 201 L N 0.082 121.248 121.223 -0.096 0.000 2.650 201 L HA -0.006 4.334 4.340 -0.000 0.000 0.235 201 L C 0.638 177.378 176.870 -0.217 0.000 1.149 201 L CA 0.519 55.273 54.840 -0.142 0.000 0.887 201 L CB -0.085 41.880 42.059 -0.157 0.000 1.021 201 L HN 0.189 nan 8.230 nan 0.000 0.441 202 N N -0.637 117.912 118.700 -0.251 0.000 2.194 202 N HA 0.165 4.905 4.740 -0.000 0.000 0.231 202 N C 0.839 176.256 175.510 -0.154 0.000 1.247 202 N CA 0.300 53.211 53.050 -0.232 0.000 0.884 202 N CB 1.179 39.470 38.487 -0.327 0.000 1.146 202 N HN 0.206 nan 8.380 nan 0.000 0.516 203 G N 1.269 109.993 108.800 -0.127 0.000 2.246 203 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.273 203 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.273 203 G C -0.174 174.661 174.900 -0.109 0.000 1.055 203 G CA 0.424 45.470 45.100 -0.091 0.000 0.851 203 G HN 0.246 nan 8.290 nan 0.000 0.500 204 T N 0.254 114.707 114.554 -0.169 0.000 2.797 204 T HA 0.677 5.027 4.350 -0.000 0.000 0.279 204 T C -0.041 174.502 174.700 -0.262 0.000 0.991 204 T CA -0.539 61.459 62.100 -0.169 0.000 0.979 204 T CB 2.043 70.815 68.868 -0.160 0.000 0.943 204 T HN 0.206 nan 8.240 nan 0.000 0.444 205 L N 2.292 123.415 121.223 -0.167 0.000 2.332 205 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 205 L C 1.035 177.859 176.870 -0.076 0.000 1.016 205 L CA -0.761 54.001 54.840 -0.129 0.000 0.809 205 L CB 0.696 42.809 42.059 0.090 0.000 1.280 205 L HN 0.809 nan 8.230 nan 0.000 0.447 206 F N -0.200 119.546 119.950 -0.340 0.000 2.780 206 F HA 0.144 4.670 4.527 -0.000 0.000 0.299 206 F C 1.605 177.249 175.800 -0.260 0.000 1.146 206 F CA 0.136 57.970 58.000 -0.277 0.000 1.428 206 F CB -0.392 38.487 39.000 -0.202 0.000 1.115 206 F HN 0.391 nan 8.300 nan 0.000 0.583 207 I N -1.029 119.146 120.570 -0.659 0.000 2.830 207 I HA -0.099 4.071 4.170 -0.000 0.000 0.263 207 I C 0.938 176.876 176.117 -0.299 0.000 1.230 207 I CA 0.951 61.887 61.300 -0.607 0.000 1.480 207 I CB -0.596 37.045 38.000 -0.598 0.000 1.095 207 I HN -0.006 nan 8.210 nan 0.000 0.455 208 D N 1.971 122.255 120.400 -0.195 0.000 2.234 208 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 208 D C 0.834 177.073 176.300 -0.102 0.000 0.962 208 D CA 0.873 54.802 54.000 -0.118 0.000 0.855 208 D CB 0.106 40.856 40.800 -0.084 0.000 0.951 208 D HN 0.538 nan 8.370 nan 0.000 0.500 212 Q N 0.423 120.189 119.800 -0.057 0.000 2.065 212 Q HA -0.202 4.138 4.340 -0.000 0.000 0.213 212 Q C 2.236 178.204 176.000 -0.052 0.000 1.012 212 Q CA 2.330 58.102 55.803 -0.051 0.000 0.876 212 Q CB -0.474 28.241 28.738 -0.038 0.000 0.954 212 Q HN 0.566 nan 8.270 nan 0.000 0.413 213 V N 1.090 120.976 119.914 -0.046 0.000 2.255 213 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 213 V C 1.567 177.629 176.094 -0.052 0.000 1.051 213 V CA 2.285 64.560 62.300 -0.042 0.000 1.018 213 V CB -0.534 31.269 31.823 -0.034 0.000 0.641 213 V HN 0.343 nan 8.190 nan 0.000 0.445 214 D N -0.861 119.500 120.400 -0.066 0.000 2.183 214 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 214 D C 2.232 178.464 176.300 -0.113 0.000 0.969 214 D CA 0.559 54.509 54.000 -0.084 0.000 0.842 214 D CB -0.181 40.564 40.800 -0.092 0.000 0.957 214 D HN 0.084 nan 8.370 nan 0.000 0.484 215 K N 0.903 121.232 120.400 -0.118 0.000 2.097 215 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 215 K C 1.839 178.381 176.600 -0.097 0.000 1.049 215 K CA 0.984 57.190 56.287 -0.134 0.000 0.933 215 K CB -0.180 32.251 32.500 -0.115 0.000 0.717 215 K HN 0.142 nan 8.250 nan 0.000 0.442 216 K N 0.489 120.847 120.400 -0.069 0.000 2.155 216 K HA -0.050 4.269 4.320 -0.000 0.000 0.203 216 K C 1.820 178.395 176.600 -0.042 0.000 1.052 216 K CA 0.949 57.207 56.287 -0.047 0.000 0.948 216 K CB 0.089 32.567 32.500 -0.036 0.000 0.728 216 K HN -0.091 nan 8.250 nan 0.000 0.448 217 K N 0.307 120.678 120.400 -0.049 0.000 2.362 217 K HA -0.050 4.270 4.320 -0.000 0.000 0.200 217 K C 1.279 177.856 176.600 -0.039 0.000 1.046 217 K CA 0.769 57.033 56.287 -0.039 0.000 0.952 217 K CB 0.350 32.825 32.500 -0.041 0.000 0.753 217 K HN 0.052 nan 8.250 nan 0.000 0.466 218 V N 0.077 119.956 119.914 -0.059 0.000 3.477 218 V HA 0.015 4.135 4.120 -0.000 0.000 0.297 218 V C 1.836 177.905 176.094 -0.042 0.000 1.433 218 V CA 0.026 62.290 62.300 -0.060 0.000 1.052 218 V CB 0.169 31.922 31.823 -0.117 0.000 0.895 218 V HN 0.202 nan 8.190 nan 0.000 0.438 219 R N 1.779 122.257 120.500 -0.036 0.000 2.094 219 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 219 R C -0.469 175.842 176.300 0.019 0.000 1.137 219 R CA 2.571 58.664 56.100 -0.011 0.000 0.943 219 R CB -1.253 29.040 30.300 -0.012 0.000 0.850 219 R HN 0.386 nan 8.270 nan 0.000 0.433 220 P HA -0.198 nan 4.420 nan 0.000 0.215 220 P C 0.459 177.789 177.300 0.049 0.000 1.157 220 P CA 1.640 64.758 63.100 0.031 0.000 0.874 220 P CB -0.086 31.628 31.700 0.023 0.000 0.790 221 K N -1.182 119.246 120.400 0.047 0.000 2.148 221 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 221 K C 1.915 178.583 176.600 0.113 0.000 1.050 221 K CA 1.023 57.353 56.287 0.072 0.000 0.942 221 K CB -1.020 31.518 32.500 0.063 0.000 0.724 221 K HN 0.153 nan 8.250 nan 0.000 0.446 222 L N 2.231 123.516 121.223 0.103 0.000 2.056 222 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 222 L C 1.887 178.895 176.870 0.231 0.000 1.078 222 L CA 1.542 56.493 54.840 0.184 0.000 0.749 222 L CB -1.056 41.063 42.059 0.101 0.000 0.901 222 L HN 0.182 nan 8.230 nan 0.000 0.433 223 N N -0.250 118.535 118.700 0.141 0.000 2.120 223 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 223 N C 1.715 177.285 175.510 0.098 0.000 1.024 223 N CA 1.069 54.185 53.050 0.110 0.000 0.852 223 N CB -0.132 38.398 38.487 0.072 0.000 1.003 223 N HN 0.446 nan 8.380 nan 0.000 0.424 224 E N 0.353 120.608 120.200 0.092 0.000 2.086 224 E HA -0.190 4.160 4.350 -0.000 0.000 0.200 224 E C 1.702 178.361 176.600 0.097 0.000 1.012 224 E CA 0.888 57.338 56.400 0.083 0.000 0.812 224 E CB -0.075 29.672 29.700 0.078 0.000 0.743 224 E HN 0.102 nan 8.360 nan 0.000 0.453 225 L N 0.479 121.782 121.223 0.134 0.000 2.093 225 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 225 L C 2.124 179.052 176.870 0.097 0.000 1.085 225 L CA 1.353 56.275 54.840 0.137 0.000 0.755 225 L CB -0.439 41.752 42.059 0.220 0.000 0.904 225 L HN 0.179 nan 8.230 nan 0.000 0.435 226 I N -1.205 119.414 120.570 0.082 0.000 2.226 226 I HA -0.295 3.874 4.170 -0.000 0.000 0.245 226 I C 2.561 178.724 176.117 0.077 0.000 1.100 226 I CA 0.866 62.176 61.300 0.016 0.000 1.374 226 I CB -0.280 37.721 38.000 0.001 0.000 1.057 226 I HN 0.236 nan 8.210 nan 0.000 0.413 227 R N 0.855 121.397 120.500 0.071 0.000 2.088 227 R HA -0.195 4.145 4.340 -0.000 0.000 0.232 227 R C 1.932 178.271 176.300 0.064 0.000 1.136 227 R CA 2.060 58.196 56.100 0.060 0.000 0.926 227 R CB -0.946 29.383 30.300 0.049 0.000 0.837 227 R HN 0.302 nan 8.270 nan 0.000 0.429 228 D N -0.052 120.390 120.400 0.069 0.000 2.191 228 D HA -0.223 4.417 4.640 -0.000 0.000 0.195 228 D C 1.640 177.985 176.300 0.074 0.000 1.003 228 D CA 1.330 55.367 54.000 0.062 0.000 0.867 228 D CB -0.386 40.455 40.800 0.069 0.000 0.926 228 D HN 0.314 nan 8.370 nan 0.000 0.450 229 Y N 1.265 121.551 120.300 -0.023 0.000 2.109 229 Y HA -0.168 4.381 4.550 -0.000 0.000 0.285 229 Y C 2.011 177.901 175.900 -0.016 0.000 1.131 229 Y CA 1.334 59.411 58.100 -0.037 0.000 1.121 229 Y CB 0.154 38.561 38.460 -0.088 0.000 0.987 229 Y HN -0.258 nan 8.280 nan 0.000 0.495 230 K N 0.618 121.047 120.400 0.048 0.000 2.160 230 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 230 K C 2.178 178.746 176.600 -0.054 0.000 1.047 230 K CA 1.091 57.368 56.287 -0.016 0.000 0.930 230 K CB -0.818 31.712 32.500 0.050 0.000 0.720 230 K HN 0.500 nan 8.250 nan 0.000 0.450 231 A N 0.899 123.695 122.820 -0.040 0.000 1.845 231 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 231 A C 2.370 179.909 177.584 -0.075 0.000 1.195 231 A CA 2.400 54.412 52.037 -0.041 0.000 0.616 231 A CB -1.218 17.771 19.000 -0.018 0.000 0.832 231 A HN 0.302 nan 8.150 nan 0.000 0.443 232 T N -1.047 113.440 114.554 -0.111 0.000 2.635 232 T HA -0.317 4.033 4.350 -0.000 0.000 0.265 232 T C 1.803 176.441 174.700 -0.105 0.000 1.058 232 T CA 2.477 64.504 62.100 -0.122 0.000 1.162 232 T CB -0.576 68.187 68.868 -0.175 0.000 0.859 232 T HN 0.783 nan 8.240 nan 0.000 0.449 233 H N 1.436 120.359 119.070 -0.245 0.000 2.269 233 H HA 0.027 4.583 4.556 -0.000 0.000 0.299 233 H C 1.361 176.621 175.328 -0.114 0.000 1.058 233 H CA 1.838 57.776 56.048 -0.183 0.000 1.246 233 H CB -0.276 29.358 29.762 -0.213 0.000 1.376 233 H HN 0.359 nan 8.280 nan 0.000 0.503 234 S N 0.428 116.019 115.700 -0.182 0.000 2.150 234 S HA 0.208 4.678 4.470 -0.000 0.000 0.171 234 S C -0.769 173.774 174.600 -0.096 0.000 1.620 234 S CA -0.799 57.274 58.200 -0.210 0.000 1.190 234 S CB 0.187 63.272 63.200 -0.192 0.000 1.102 234 S HN 0.448 nan 8.310 nan 0.000 0.464 235 E N 2.832 122.980 120.200 -0.088 0.000 1.833 235 E HA 0.044 4.394 4.350 -0.000 0.000 0.258 235 E C 0.393 176.963 176.600 -0.050 0.000 1.257 235 E CA 0.268 56.636 56.400 -0.054 0.000 1.003 235 E CB 0.255 29.927 29.700 -0.047 0.000 1.068 235 E HN 0.695 nan 8.360 nan 0.000 0.422 236 E N 0.000 120.176 120.200 -0.040 0.000 2.725 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 236 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 236 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440