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 1rqc_1_D DATA FIRST_RESID 66 DATA SEQUENCE KIVKYPDPIL RRRSEEVTNF DDNLKRVVRK XFDIXYESKG IGLSAPQVNI DATA SEQUENCE SKRIIVWNAL YEKRKEENER IFINPSIVEQ SLVKLKLIEG CLSFPGIEGK 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 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K C 0.000 176.599 176.600 -0.002 0.000 0.988 66 K CA 0.000 56.289 56.287 0.004 0.000 0.838 66 K CB 0.000 32.506 32.500 0.010 0.000 1.064 67 I N 4.139 124.708 120.570 -0.001 0.000 2.581 67 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 67 I C 0.447 176.562 176.117 -0.004 0.000 1.129 67 I CA -0.002 61.291 61.300 -0.011 0.000 1.397 67 I CB 0.338 38.333 38.000 -0.008 0.000 1.399 67 I HN 0.374 nan 8.210 nan 0.000 0.537 68 V N 6.478 126.384 119.914 -0.014 0.000 3.036 68 V HA 0.557 4.677 4.120 -0.000 0.000 0.308 68 V C -0.256 175.822 176.094 -0.027 0.000 1.070 68 V CA -0.402 61.892 62.300 -0.010 0.000 1.056 68 V CB 1.408 33.223 31.823 -0.014 0.000 1.084 68 V HN 0.783 nan 8.190 nan 0.000 0.471 69 K N 2.002 122.372 120.400 -0.050 0.000 2.477 69 K HA 0.377 4.697 4.320 -0.000 0.000 0.255 69 K C -1.603 174.877 176.600 -0.200 0.000 0.952 69 K CA -0.784 55.446 56.287 -0.095 0.000 0.826 69 K CB 2.193 34.668 32.500 -0.042 0.000 1.331 69 K HN 0.820 nan 8.250 nan 0.000 0.437 70 Y N 3.538 123.549 120.300 -0.482 0.000 2.610 70 Y HA 0.063 4.613 4.550 -0.000 0.000 0.332 70 Y C -2.026 173.623 175.900 -0.418 0.000 1.201 70 Y CA -0.818 56.948 58.100 -0.556 0.000 1.465 70 Y CB 0.713 38.567 38.460 -1.010 0.000 1.283 70 Y HN 0.313 nan 8.280 nan 0.000 0.563 71 P HA 0.113 nan 4.420 nan 0.000 0.202 71 P C -1.026 175.719 177.300 -0.925 0.000 1.871 71 P CA -0.357 62.048 63.100 -1.159 0.000 1.068 71 P CB 0.279 31.148 31.700 -1.385 0.000 1.818 72 D N 2.616 122.561 120.400 -0.759 0.000 2.472 72 D HA -0.018 4.622 4.640 -0.000 0.000 0.237 72 D C -1.063 175.055 176.300 -0.302 0.000 1.141 72 D CA -0.880 52.795 54.000 -0.541 0.000 0.875 72 D CB 1.292 41.947 40.800 -0.242 0.000 1.192 72 D HN 0.146 nan 8.370 nan 0.000 0.450 73 P HA -0.031 nan 4.420 nan 0.000 0.241 73 P C 1.579 178.838 177.300 -0.068 0.000 1.191 73 P CA 0.067 63.098 63.100 -0.114 0.000 0.771 73 P CB 0.414 32.069 31.700 -0.076 0.000 0.929 74 I N 0.010 120.545 120.570 -0.059 0.000 2.315 74 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 74 I C 1.838 177.942 176.117 -0.020 0.000 1.117 74 I CA 1.096 62.377 61.300 -0.033 0.000 1.404 74 I CB -0.768 37.217 38.000 -0.024 0.000 1.071 74 I HN -0.204 nan 8.210 nan 0.000 0.419 75 L N 0.394 121.607 121.223 -0.018 0.000 2.447 75 L HA -0.122 4.218 4.340 -0.000 0.000 0.225 75 L C 1.978 178.855 176.870 0.011 0.000 1.148 75 L CA 1.446 56.304 54.840 0.031 0.000 0.808 75 L CB -1.097 40.996 42.059 0.056 0.000 0.928 75 L HN 0.241 nan 8.230 nan 0.000 0.448 76 R N -1.534 118.956 120.500 -0.017 0.000 2.437 76 R HA 0.213 4.553 4.340 -0.000 0.000 0.257 76 R C 0.720 177.000 176.300 -0.032 0.000 0.927 76 R CA -0.094 55.992 56.100 -0.024 0.000 1.078 76 R CB 0.471 30.758 30.300 -0.022 0.000 1.161 76 R HN 0.264 nan 8.270 nan 0.000 0.529 77 R N 0.958 121.440 120.500 -0.031 0.000 2.580 77 R HA 0.263 4.603 4.340 -0.000 0.000 0.267 77 R C 0.114 176.391 176.300 -0.039 0.000 1.125 77 R CA -0.462 55.619 56.100 -0.032 0.000 1.188 77 R CB 0.910 31.193 30.300 -0.027 0.000 1.155 77 R HN -0.137 nan 8.270 nan 0.000 0.586 78 R N 0.417 120.894 120.500 -0.038 0.000 2.295 78 R HA 0.198 4.538 4.340 -0.000 0.000 0.324 78 R C -0.628 175.649 176.300 -0.039 0.000 0.968 78 R CA -0.172 55.899 56.100 -0.047 0.000 0.837 78 R CB 1.199 31.473 30.300 -0.043 0.000 1.133 78 R HN 0.532 nan 8.270 nan 0.000 0.450 79 S N 2.328 118.001 115.700 -0.045 0.000 2.576 79 S HA 0.063 4.533 4.470 -0.000 0.000 0.272 79 S C -0.216 174.372 174.600 -0.020 0.000 1.352 79 S CA -0.240 57.941 58.200 -0.032 0.000 1.021 79 S CB 0.717 63.897 63.200 -0.033 0.000 0.887 79 S HN 0.528 nan 8.310 nan 0.000 0.542 80 E N 0.945 121.135 120.200 -0.016 0.000 2.222 80 E HA 0.251 4.601 4.350 -0.000 0.000 0.267 80 E C -0.709 175.887 176.600 -0.006 0.000 0.963 80 E CA -0.670 55.724 56.400 -0.010 0.000 0.837 80 E CB 1.030 30.720 29.700 -0.017 0.000 1.183 80 E HN 0.475 nan 8.360 nan 0.000 0.403 81 E N 0.706 120.908 120.200 0.002 0.000 2.384 81 E HA 0.052 4.402 4.350 -0.000 0.000 0.266 81 E C -0.766 175.807 176.600 -0.046 0.000 1.012 81 E CA -0.041 56.362 56.400 0.004 0.000 0.901 81 E CB 0.773 30.481 29.700 0.013 0.000 0.967 81 E HN 0.108 nan 8.360 nan 0.000 0.435 82 V N 3.816 123.678 119.914 -0.086 0.000 2.599 82 V HA -0.016 4.104 4.120 -0.000 0.000 0.300 82 V C 1.371 177.326 176.094 -0.232 0.000 1.034 82 V CA 1.280 63.446 62.300 -0.223 0.000 1.115 82 V CB 0.884 32.474 31.823 -0.387 0.000 0.934 82 V HN 1.027 nan 8.190 nan 0.000 0.485 83 T N 0.009 114.441 114.554 -0.204 0.000 2.954 83 T HA 0.153 4.503 4.350 -0.000 0.000 0.252 83 T C 0.501 175.163 174.700 -0.064 0.000 0.983 83 T CA -0.297 61.754 62.100 -0.081 0.000 0.941 83 T CB 0.182 69.034 68.868 -0.026 0.000 1.141 83 T HN 0.535 nan 8.240 nan 0.000 0.500 84 N N 1.570 120.165 118.700 -0.175 0.000 2.437 84 N HA 0.349 5.089 4.740 -0.000 0.000 0.259 84 N C -1.549 173.826 175.510 -0.225 0.000 0.983 84 N CA -0.431 52.562 53.050 -0.095 0.000 0.937 84 N CB 1.108 39.557 38.487 -0.064 0.000 1.122 84 N HN 0.192 nan 8.380 nan 0.000 0.499 85 F N 1.524 121.440 119.950 -0.057 0.000 2.753 85 F HA 0.134 4.660 4.527 -0.000 0.000 0.314 85 F C 0.798 176.575 175.800 -0.039 0.000 1.215 85 F CA -0.739 57.228 58.000 -0.054 0.000 1.243 85 F CB -0.126 38.817 39.000 -0.096 0.000 1.400 85 F HN 0.425 nan 8.300 nan 0.000 0.548 86 D N -2.192 118.241 120.400 0.055 0.000 2.489 86 D HA 0.150 4.789 4.640 -0.000 0.000 0.232 86 D C 0.792 177.113 176.300 0.034 0.000 1.230 86 D CA -0.317 53.711 54.000 0.046 0.000 1.101 86 D CB 0.314 41.127 40.800 0.022 0.000 1.198 86 D HN -0.103 nan 8.370 nan 0.000 0.611 87 D N -1.394 119.020 120.400 0.023 0.000 2.277 87 D HA -0.053 4.587 4.640 -0.000 0.000 0.209 87 D C 1.596 177.905 176.300 0.014 0.000 0.970 87 D CA 0.714 54.728 54.000 0.023 0.000 0.874 87 D CB -0.365 40.448 40.800 0.022 0.000 0.982 87 D HN 0.515 nan 8.370 nan 0.000 0.504 88 N N 1.581 120.283 118.700 0.002 0.000 2.069 88 N HA -0.170 4.569 4.740 -0.000 0.000 0.191 88 N C 1.975 177.480 175.510 -0.009 0.000 1.031 88 N CA 0.850 53.897 53.050 -0.005 0.000 0.852 88 N CB -0.632 37.846 38.487 -0.015 0.000 1.018 88 N HN 0.067 nan 8.380 nan 0.000 0.423 89 L N -0.300 120.909 121.223 -0.023 0.000 2.079 89 L HA -0.143 4.196 4.340 -0.000 0.000 0.210 89 L C 2.096 178.972 176.870 0.009 0.000 1.081 89 L CA 1.580 56.401 54.840 -0.032 0.000 0.752 89 L CB -0.330 41.682 42.059 -0.078 0.000 0.896 89 L HN 0.293 nan 8.230 nan 0.000 0.433 90 K N -0.489 119.928 120.400 0.029 0.000 2.057 90 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 90 K C 2.162 178.796 176.600 0.057 0.000 1.049 90 K CA 1.466 57.784 56.287 0.051 0.000 0.931 90 K CB -0.044 32.486 32.500 0.050 0.000 0.714 90 K HN 0.234 nan 8.250 nan 0.000 0.440 91 R N -0.267 120.258 120.500 0.041 0.000 2.075 91 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 91 R C 2.185 178.512 176.300 0.045 0.000 1.114 91 R CA 0.919 57.046 56.100 0.045 0.000 0.972 91 R CB -0.317 30.001 30.300 0.031 0.000 0.869 91 R HN -0.031 nan 8.270 nan 0.000 0.437 92 V N 0.634 120.563 119.914 0.024 0.000 2.250 92 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 92 V C 2.281 178.386 176.094 0.018 0.000 1.060 92 V CA 1.939 64.244 62.300 0.009 0.000 1.030 92 V CB -0.430 31.384 31.823 -0.015 0.000 0.643 92 V HN 0.162 nan 8.190 nan 0.000 0.445 93 V N -0.168 119.767 119.914 0.035 0.000 2.469 93 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 93 V C 2.568 178.771 176.094 0.181 0.000 1.064 93 V CA 2.465 64.803 62.300 0.064 0.000 1.066 93 V CB -0.745 31.142 31.823 0.106 0.000 0.667 93 V HN 0.568 nan 8.190 nan 0.000 0.461 94 R N 0.539 121.149 120.500 0.183 0.000 2.057 94 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 94 R C 1.500 177.923 176.300 0.204 0.000 1.136 94 R CA 1.027 57.273 56.100 0.244 0.000 0.952 94 R CB -0.180 30.212 30.300 0.152 0.000 0.848 94 R HN 0.273 nan 8.270 nan 0.000 0.430 98 D N 1.819 122.423 120.400 0.339 0.000 2.097 98 D HA -0.036 4.604 4.640 -0.000 0.000 0.195 98 D C 1.338 177.755 176.300 0.194 0.000 0.989 98 D CA 1.258 55.448 54.000 0.316 0.000 0.827 98 D CB -0.025 40.897 40.800 0.203 0.000 0.966 98 D HN 0.180 nan 8.370 nan 0.000 0.456 102 E N 0.699 121.049 120.200 0.251 0.000 2.028 102 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 102 E C 1.155 177.833 176.600 0.130 0.000 0.988 102 E CA 1.594 58.092 56.400 0.163 0.000 0.799 102 E CB -0.001 29.770 29.700 0.118 0.000 0.755 102 E HN 0.264 nan 8.360 nan 0.000 0.447 103 S N 0.697 116.454 115.700 0.096 0.000 2.660 103 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 103 S C -0.055 174.600 174.600 0.092 0.000 0.966 103 S CA 0.260 58.503 58.200 0.071 0.000 0.940 103 S CB -0.136 63.082 63.200 0.030 0.000 0.773 103 S HN 0.241 nan 8.310 nan 0.000 0.535 104 K N 0.464 120.965 120.400 0.168 0.000 3.150 104 K HA -0.134 4.186 4.320 -0.000 0.000 0.267 104 K C 0.284 176.982 176.600 0.163 0.000 1.028 104 K CA 0.361 56.833 56.287 0.309 0.000 0.753 104 K CB -2.199 30.452 32.500 0.250 0.000 1.288 104 K HN 0.481 nan 8.250 nan 0.000 0.473 105 G N 0.172 108.907 108.800 -0.109 0.000 2.371 105 G HA2 0.516 4.476 3.960 -0.000 0.000 0.326 105 G HA3 0.516 4.476 3.960 -0.000 0.000 0.326 105 G C 0.667 175.068 174.900 -0.832 0.000 1.127 105 G CA -0.783 44.100 45.100 -0.363 0.000 0.885 105 G HN 0.189 nan 8.290 nan 0.000 0.477 106 I N 1.046 121.153 120.570 -0.772 0.000 2.406 106 I HA 0.239 4.409 4.170 -0.000 0.000 0.249 106 I C 1.352 177.276 176.117 -0.321 0.000 1.122 106 I CA 1.292 62.173 61.300 -0.699 0.000 1.431 106 I CB 0.124 37.881 38.000 -0.405 0.000 1.087 106 I HN 0.542 nan 8.210 nan 0.000 0.424 107 G N -0.242 108.392 108.800 -0.276 0.000 2.642 107 G HA2 0.594 4.554 3.960 -0.000 0.000 0.293 107 G HA3 0.594 4.554 3.960 -0.000 0.000 0.293 107 G C -2.177 172.617 174.900 -0.177 0.000 1.341 107 G CA -0.325 44.703 45.100 -0.121 0.000 0.916 107 G HN -0.034 nan 8.290 nan 0.000 0.474 108 L N 0.633 121.771 121.223 -0.142 0.000 2.505 108 L HA 0.784 5.124 4.340 -0.000 0.000 0.259 108 L C -0.093 176.675 176.870 -0.170 0.000 0.952 108 L CA -0.825 53.894 54.840 -0.202 0.000 0.840 108 L CB 1.885 43.791 42.059 -0.255 0.000 1.358 108 L HN 0.934 nan 8.230 nan 0.000 0.409 109 S N 2.141 117.719 115.700 -0.204 0.000 2.648 109 S HA 0.830 5.300 4.470 -0.000 0.000 0.305 109 S C 0.929 175.449 174.600 -0.134 0.000 1.094 109 S CA -0.142 57.972 58.200 -0.143 0.000 0.983 109 S CB 1.614 64.753 63.200 -0.101 0.000 1.101 109 S HN 1.051 nan 8.310 nan 0.000 0.514 110 A N 1.226 123.994 122.820 -0.087 0.000 1.908 110 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 110 A C -0.583 176.963 177.584 -0.062 0.000 1.181 110 A CA 1.723 53.717 52.037 -0.072 0.000 0.627 110 A CB -2.227 16.743 19.000 -0.050 0.000 0.818 110 A HN 0.720 nan 8.150 nan 0.000 0.445 111 P HA -0.165 nan 4.420 nan 0.000 0.218 111 P C 0.967 178.242 177.300 -0.041 0.000 1.146 111 P CA 1.272 64.356 63.100 -0.027 0.000 0.813 111 P CB -0.131 31.579 31.700 0.016 0.000 0.778 112 Q N -0.703 119.042 119.800 -0.091 0.000 2.365 112 Q HA 0.066 4.406 4.340 -0.000 0.000 0.203 112 Q C 0.783 176.737 176.000 -0.078 0.000 0.929 112 Q CA 0.460 56.201 55.803 -0.104 0.000 0.948 112 Q CB 0.107 28.721 28.738 -0.208 0.000 1.043 112 Q HN 0.242 nan 8.270 nan 0.000 0.505 113 V N -3.507 116.368 119.914 -0.065 0.000 3.111 113 V HA 0.255 4.375 4.120 -0.000 0.000 0.343 113 V C 0.165 176.240 176.094 -0.032 0.000 1.417 113 V CA -0.525 61.747 62.300 -0.047 0.000 1.142 113 V CB -0.093 31.698 31.823 -0.055 0.000 1.114 113 V HN 0.460 nan 8.190 nan 0.000 0.520 114 N N 0.917 119.600 118.700 -0.029 0.000 2.780 114 N HA -0.159 4.581 4.740 -0.000 0.000 0.247 114 N C -0.653 174.843 175.510 -0.023 0.000 1.076 114 N CA 0.777 53.816 53.050 -0.020 0.000 0.688 114 N CB -0.649 37.832 38.487 -0.010 0.000 0.957 114 N HN 0.735 nan 8.380 nan 0.000 0.551 115 I N 1.096 121.648 120.570 -0.029 0.000 2.468 115 I HA 0.048 4.218 4.170 -0.000 0.000 0.284 115 I C 0.717 176.816 176.117 -0.031 0.000 1.038 115 I CA -0.349 60.932 61.300 -0.031 0.000 1.083 115 I CB 1.715 39.694 38.000 -0.036 0.000 1.223 115 I HN 0.009 nan 8.210 nan 0.000 0.443 116 S N 6.210 121.894 115.700 -0.028 0.000 2.930 116 S HA 0.206 4.676 4.470 -0.000 0.000 0.257 116 S C 0.314 174.897 174.600 -0.028 0.000 1.208 116 S CA -0.137 58.047 58.200 -0.026 0.000 1.233 116 S CB -0.641 62.544 63.200 -0.023 0.000 0.900 116 S HN 0.371 nan 8.310 nan 0.000 0.472 117 K N 0.931 121.312 120.400 -0.032 0.000 2.185 117 K HA 0.379 4.699 4.320 -0.000 0.000 0.240 117 K C -0.125 176.464 176.600 -0.018 0.000 0.983 117 K CA -0.870 55.398 56.287 -0.032 0.000 0.873 117 K CB 0.924 33.393 32.500 -0.051 0.000 1.118 117 K HN 0.130 nan 8.250 nan 0.000 0.441 118 R N 1.809 122.310 120.500 0.002 0.000 3.701 118 R HA 0.308 4.648 4.340 -0.000 0.000 0.210 118 R C -0.263 176.082 176.300 0.074 0.000 1.598 118 R CA 0.015 56.140 56.100 0.041 0.000 1.427 118 R CB -0.535 29.814 30.300 0.083 0.000 1.339 118 R HN 0.383 nan 8.270 nan 0.000 0.720 119 I N 1.877 122.472 120.570 0.043 0.000 2.646 119 I HA 0.483 4.653 4.170 -0.000 0.000 0.299 119 I C -0.190 175.957 176.117 0.050 0.000 1.036 119 I CA -0.927 60.407 61.300 0.057 0.000 1.074 119 I CB 2.319 40.320 38.000 0.001 0.000 1.258 119 I HN 0.197 nan 8.210 nan 0.000 0.430 120 I N 5.761 126.393 120.570 0.104 0.000 2.569 120 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 120 I C -1.043 175.143 176.117 0.114 0.000 1.088 120 I CA -0.805 60.569 61.300 0.123 0.000 1.047 120 I CB 2.359 40.476 38.000 0.195 0.000 1.237 120 I HN 0.316 nan 8.210 nan 0.000 0.421 121 V N 3.237 123.158 119.914 0.012 0.000 3.049 121 V HA 0.876 4.996 4.120 -0.000 0.000 0.309 121 V C -1.765 174.389 176.094 0.099 0.000 1.148 121 V CA -0.429 61.795 62.300 -0.126 0.000 0.990 121 V CB 1.914 33.271 31.823 -0.778 0.000 1.039 121 V HN 0.993 nan 8.190 nan 0.000 0.430 122 W N 1.880 123.232 121.300 0.086 0.000 2.989 122 W HA 0.819 5.479 4.660 -0.000 0.000 0.344 122 W C -2.010 174.652 176.519 0.238 0.000 1.233 122 W CA -0.756 56.641 57.345 0.086 0.000 1.187 122 W CB 1.305 30.795 29.460 0.051 0.000 1.443 122 W HN 0.816 nan 8.180 nan 0.000 0.573 123 N N 0.570 119.566 118.700 0.493 0.000 2.599 123 N HA 0.414 5.154 4.740 -0.000 0.000 0.283 123 N C -0.032 175.738 175.510 0.433 0.000 1.160 123 N CA 0.218 53.526 53.050 0.430 0.000 0.869 123 N CB 1.894 40.614 38.487 0.389 0.000 1.448 123 N HN 0.891 nan 8.380 nan 0.000 0.535 124 A N 3.187 126.273 122.820 0.443 0.000 2.119 124 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 124 A C 0.577 178.337 177.584 0.293 0.000 1.153 124 A CA 0.768 52.969 52.037 0.274 0.000 0.692 124 A CB -0.067 18.996 19.000 0.104 0.000 0.799 124 A HN 0.566 nan 8.150 nan 0.000 0.458 125 L N 0.647 122.052 121.223 0.303 0.000 2.506 125 L HA 0.266 4.606 4.340 -0.000 0.000 0.247 125 L C 0.389 177.423 176.870 0.274 0.000 1.141 125 L CA -0.619 54.355 54.840 0.223 0.000 0.973 125 L CB 0.673 42.820 42.059 0.146 0.000 1.319 125 L HN 0.588 nan 8.230 nan 0.000 0.455 126 Y N -1.131 119.270 120.300 0.168 0.000 2.478 126 Y HA 0.191 4.741 4.550 -0.000 0.000 0.261 126 Y C 1.718 177.739 175.900 0.202 0.000 1.127 126 Y CA -0.452 57.803 58.100 0.259 0.000 1.288 126 Y CB -0.257 38.366 38.460 0.272 0.000 1.084 126 Y HN 0.331 nan 8.280 nan 0.000 0.530 127 E N 1.871 121.851 120.200 -0.366 0.000 2.130 127 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 127 E C -0.108 176.434 176.600 -0.097 0.000 0.998 127 E CA 1.263 57.496 56.400 -0.279 0.000 0.806 127 E CB -0.332 29.214 29.700 -0.256 0.000 0.738 127 E HN 0.487 nan 8.360 nan 0.000 0.459 128 K N 1.559 121.935 120.400 -0.041 0.000 2.357 128 K HA 0.246 4.566 4.320 -0.000 0.000 0.251 128 K C -0.735 175.852 176.600 -0.021 0.000 1.069 128 K CA -0.180 56.087 56.287 -0.034 0.000 0.994 128 K CB 0.752 33.238 32.500 -0.023 0.000 1.411 128 K HN -0.015 nan 8.250 nan 0.000 0.450 129 R N 2.093 122.522 120.500 -0.119 0.000 2.633 129 R HA 0.022 4.362 4.340 -0.000 0.000 0.357 129 R C -0.235 175.950 176.300 -0.192 0.000 0.923 129 R CA 0.337 56.251 56.100 -0.309 0.000 1.046 129 R CB -0.221 29.554 30.300 -0.875 0.000 0.924 129 R HN 0.330 nan 8.270 nan 0.000 0.413 130 K N 2.352 122.720 120.400 -0.053 0.000 2.468 130 K HA 0.128 4.448 4.320 -0.000 0.000 0.252 130 K C -0.212 176.359 176.600 -0.047 0.000 0.932 130 K CA -0.783 55.474 56.287 -0.050 0.000 0.794 130 K CB 1.641 34.131 32.500 -0.016 0.000 1.241 130 K HN 0.423 nan 8.250 nan 0.000 0.428 131 E N 1.930 122.082 120.200 -0.080 0.000 2.504 131 E HA -0.168 4.182 4.350 -0.000 0.000 0.266 131 E C 0.093 176.655 176.600 -0.064 0.000 1.239 131 E CA 0.397 56.739 56.400 -0.096 0.000 1.064 131 E CB 0.217 29.870 29.700 -0.078 0.000 0.996 131 E HN 0.646 nan 8.360 nan 0.000 0.479 132 E N -0.546 119.609 120.200 -0.075 0.000 3.023 132 E HA -0.301 4.049 4.350 -0.000 0.000 0.268 132 E C 0.709 177.294 176.600 -0.025 0.000 1.099 132 E CA 1.439 57.806 56.400 -0.054 0.000 0.762 132 E CB -0.989 28.690 29.700 -0.036 0.000 1.380 132 E HN 0.553 nan 8.360 nan 0.000 0.456 133 N N -0.360 118.335 118.700 -0.008 0.000 2.322 133 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 133 N C -0.504 175.041 175.510 0.060 0.000 1.088 133 N CA 0.024 53.108 53.050 0.057 0.000 0.885 133 N CB 0.438 38.980 38.487 0.091 0.000 1.013 133 N HN 0.237 nan 8.380 nan 0.000 0.472 134 E N 1.480 121.658 120.200 -0.037 0.000 2.259 134 E HA 0.207 4.557 4.350 -0.000 0.000 0.281 134 E C -0.474 176.051 176.600 -0.125 0.000 1.027 134 E CA -0.056 56.298 56.400 -0.076 0.000 0.838 134 E CB 1.140 30.576 29.700 -0.440 0.000 1.066 134 E HN 0.102 nan 8.360 nan 0.000 0.401 135 R N 3.303 123.676 120.500 -0.210 0.000 2.437 135 R HA 0.535 4.875 4.340 -0.000 0.000 0.310 135 R C -0.380 175.613 176.300 -0.511 0.000 0.955 135 R CA -0.647 55.127 56.100 -0.542 0.000 0.851 135 R CB 1.116 30.888 30.300 -0.880 0.000 1.161 135 R HN 0.457 nan 8.270 nan 0.000 0.446 136 I N 2.922 123.138 120.570 -0.591 0.000 2.474 136 I HA 0.457 4.627 4.170 -0.000 0.000 0.294 136 I C -0.909 174.815 176.117 -0.655 0.000 1.005 136 I CA -0.847 60.250 61.300 -0.338 0.000 1.113 136 I CB 1.376 39.331 38.000 -0.075 0.000 1.289 136 I HN 0.400 nan 8.210 nan 0.000 0.436 137 F N 6.240 126.169 119.950 -0.035 0.000 2.612 137 F HA 0.481 5.008 4.527 -0.000 0.000 0.332 137 F C -0.470 175.473 175.800 0.239 0.000 1.167 137 F CA -0.570 57.481 58.000 0.084 0.000 0.970 137 F CB 1.194 40.179 39.000 -0.025 0.000 1.234 137 F HN 0.089 nan 8.300 nan 0.000 0.453 138 I N 3.725 124.607 120.570 0.519 0.000 2.428 138 I HA 0.290 4.460 4.170 -0.000 0.000 0.296 138 I C 0.397 176.842 176.117 0.547 0.000 0.985 138 I CA -0.710 60.852 61.300 0.437 0.000 1.260 138 I CB 0.581 38.824 38.000 0.404 0.000 1.389 138 I HN 0.519 nan 8.210 nan 0.000 0.484 139 N N 3.454 122.396 118.700 0.404 0.000 2.688 139 N HA -0.136 4.604 4.740 -0.000 0.000 0.258 139 N C -2.360 173.473 175.510 0.538 0.000 1.016 139 N CA 0.270 53.575 53.050 0.425 0.000 0.747 139 N CB -1.161 37.572 38.487 0.410 0.000 0.895 139 N HN 0.434 nan 8.380 nan 0.000 0.543 140 P HA 0.307 nan 4.420 nan 0.000 0.275 140 P C -0.230 177.366 177.300 0.493 0.000 1.266 140 P CA -0.103 63.330 63.100 0.555 0.000 0.793 140 P CB 1.343 33.398 31.700 0.591 0.000 1.074 141 S N -0.449 115.432 115.700 0.301 0.000 2.560 141 S HA 0.436 4.905 4.470 -0.000 0.000 0.283 141 S C -1.072 173.496 174.600 -0.054 0.000 1.141 141 S CA -0.677 57.629 58.200 0.176 0.000 0.902 141 S CB 0.327 63.659 63.200 0.221 0.000 1.104 141 S HN 0.246 nan 8.310 nan 0.000 0.454 142 I N 4.643 125.112 120.570 -0.169 0.000 2.315 142 I HA 0.290 4.459 4.170 -0.000 0.000 0.291 142 I C 1.229 177.316 176.117 -0.050 0.000 1.006 142 I CA -0.377 60.818 61.300 -0.175 0.000 1.265 142 I CB 1.768 39.643 38.000 -0.209 0.000 1.387 142 I HN 0.611 nan 8.210 nan 0.000 0.475 143 V N 3.026 122.909 119.914 -0.052 0.000 3.565 143 V HA 0.384 4.504 4.120 -0.000 0.000 0.260 143 V C 0.498 176.581 176.094 -0.019 0.000 1.231 143 V CA 0.898 63.187 62.300 -0.017 0.000 1.100 143 V CB 0.227 32.044 31.823 -0.010 0.000 0.807 143 V HN 0.735 nan 8.190 nan 0.000 0.454 144 E N 0.274 120.451 120.200 -0.037 0.000 2.401 144 E HA 0.494 4.843 4.350 -0.000 0.000 0.280 144 E C -1.712 174.865 176.600 -0.037 0.000 1.039 144 E CA -0.350 56.034 56.400 -0.027 0.000 0.814 144 E CB 2.279 31.964 29.700 -0.024 0.000 1.275 144 E HN 0.728 nan 8.360 nan 0.000 0.448 145 Q N -1.007 118.779 119.800 -0.023 0.000 2.482 145 Q HA 0.612 4.952 4.340 -0.000 0.000 0.286 145 Q C -0.661 175.330 176.000 -0.015 0.000 1.007 145 Q CA -1.036 54.753 55.803 -0.024 0.000 0.801 145 Q CB 1.410 30.140 28.738 -0.012 0.000 1.455 145 Q HN 0.452 nan 8.270 nan 0.000 0.398 146 S N 0.459 116.150 115.700 -0.014 0.000 2.593 146 S HA 0.237 4.706 4.470 -0.000 0.000 0.269 146 S C 0.911 175.508 174.600 -0.005 0.000 1.334 146 S CA -0.660 57.535 58.200 -0.009 0.000 1.015 146 S CB 0.560 63.755 63.200 -0.009 0.000 0.912 146 S HN 0.667 nan 8.310 nan 0.000 0.541 147 L N 1.054 122.275 121.223 -0.003 0.000 2.141 147 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 147 L C 0.567 177.436 176.870 -0.001 0.000 1.094 147 L CA 0.535 55.374 54.840 -0.001 0.000 0.763 147 L CB -0.235 41.823 42.059 -0.001 0.000 0.908 147 L HN 0.521 nan 8.230 nan 0.000 0.437 148 V N 0.710 120.623 119.914 -0.002 0.000 2.555 148 V HA 0.076 4.196 4.120 -0.000 0.000 0.286 148 V C 0.047 176.139 176.094 -0.003 0.000 1.044 148 V CA -0.025 62.273 62.300 -0.002 0.000 1.026 148 V CB 1.123 32.945 31.823 -0.003 0.000 0.981 148 V HN 0.176 nan 8.190 nan 0.000 0.480 149 K N 4.138 124.536 120.400 -0.002 0.000 2.350 149 K HA 0.917 5.237 4.320 -0.000 0.000 0.241 149 K C -1.603 174.995 176.600 -0.004 0.000 0.994 149 K CA -0.706 55.580 56.287 -0.002 0.000 0.839 149 K CB 1.998 34.497 32.500 -0.001 0.000 1.244 149 K HN 0.466 nan 8.250 nan 0.000 0.443 150 L N -0.782 120.439 121.223 -0.004 0.000 2.466 150 L HA 0.481 4.820 4.340 -0.000 0.000 0.258 150 L C -1.198 175.669 176.870 -0.005 0.000 0.973 150 L CA -1.027 53.810 54.840 -0.005 0.000 0.826 150 L CB 1.352 43.407 42.059 -0.007 0.000 1.372 150 L HN 0.380 nan 8.230 nan 0.000 0.409 151 K N 3.328 123.725 120.400 -0.005 0.000 2.273 151 K HA 0.675 4.995 4.320 -0.000 0.000 0.287 151 K C -1.038 175.559 176.600 -0.005 0.000 1.089 151 K CA -0.272 56.012 56.287 -0.004 0.000 0.909 151 K CB 0.378 32.874 32.500 -0.007 0.000 1.123 151 K HN 0.513 nan 8.250 nan 0.000 0.473 152 L N 3.116 124.337 121.223 -0.004 0.000 2.319 152 L HA 0.558 4.898 4.340 -0.000 0.000 0.267 152 L C 0.105 176.976 176.870 0.001 0.000 1.011 152 L CA -1.458 53.376 54.840 -0.009 0.000 0.818 152 L CB 1.417 43.462 42.059 -0.023 0.000 1.316 152 L HN 0.435 nan 8.230 nan 0.000 0.432 153 I N 1.085 121.653 120.570 -0.004 0.000 2.371 153 I HA 0.197 4.366 4.170 -0.000 0.000 0.290 153 I C 0.018 176.132 176.117 -0.005 0.000 1.028 153 I CA 0.038 61.344 61.300 0.010 0.000 1.345 153 I CB 0.840 38.843 38.000 0.004 0.000 1.407 153 I HN 0.599 nan 8.210 nan 0.000 0.501 154 E N 3.380 123.599 120.200 0.032 0.000 2.244 154 E HA 0.637 4.986 4.350 -0.000 0.000 0.266 154 E C -0.149 176.388 176.600 -0.105 0.000 0.914 154 E CA -0.697 55.656 56.400 -0.078 0.000 0.794 154 E CB 2.233 31.892 29.700 -0.069 0.000 1.210 154 E HN 0.729 nan 8.360 nan 0.000 0.414 155 G N -0.070 108.558 108.800 -0.287 0.000 2.667 155 G HA2 0.566 4.526 3.960 -0.000 0.000 0.310 155 G HA3 0.566 4.526 3.960 -0.000 0.000 0.310 155 G C -1.351 173.185 174.900 -0.606 0.000 1.259 155 G CA -0.408 44.523 45.100 -0.282 0.000 1.019 155 G HN 0.581 nan 8.290 nan 0.000 0.496 156 C N 0.297 119.380 119.300 -0.362 0.000 2.931 156 C HA 0.395 4.855 4.460 -0.000 0.000 0.370 156 C C 0.890 175.898 174.990 0.030 0.000 1.071 156 C CA -0.623 58.255 59.018 -0.233 0.000 1.266 156 C CB 0.697 28.350 27.740 -0.146 0.000 1.691 156 C HN 0.617 nan 8.230 nan 0.000 0.511 157 L N 3.659 124.873 121.223 -0.016 0.000 2.456 157 L HA 0.090 4.430 4.340 -0.000 0.000 0.224 157 L C 2.280 179.193 176.870 0.072 0.000 1.148 157 L CA 1.653 56.497 54.840 0.007 0.000 0.825 157 L CB -0.414 41.608 42.059 -0.062 0.000 0.937 157 L HN 0.836 nan 8.230 nan 0.000 0.450 158 S N -1.595 114.198 115.700 0.156 0.000 2.558 158 S HA 0.171 4.641 4.470 -0.000 0.000 0.217 158 S C 0.377 174.982 174.600 0.009 0.000 0.975 158 S CA 0.011 58.265 58.200 0.090 0.000 0.912 158 S CB -0.091 63.185 63.200 0.126 0.000 0.776 158 S HN 0.270 nan 8.310 nan 0.000 0.526 159 F N 1.750 121.785 119.950 0.141 0.000 2.531 159 F HA 0.366 4.893 4.527 -0.000 0.000 0.333 159 F C -2.774 173.097 175.800 0.117 0.000 1.292 159 F CA -2.363 55.733 58.000 0.159 0.000 1.184 159 F CB 0.820 39.967 39.000 0.245 0.000 1.426 159 F HN -0.132 nan 8.300 nan 0.000 0.559 160 P HA 0.078 nan 4.420 nan 0.000 0.264 160 P C 0.938 178.332 177.300 0.157 0.000 1.183 160 P CA 1.238 64.426 63.100 0.146 0.000 0.763 160 P CB 0.714 32.474 31.700 0.100 0.000 0.807 161 G N 2.014 110.890 108.800 0.127 0.000 2.184 161 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 161 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 161 G C 0.038 175.009 174.900 0.118 0.000 0.975 161 G CA -0.241 44.923 45.100 0.106 0.000 0.642 161 G HN 0.480 nan 8.290 nan 0.000 0.536 162 I N 1.149 121.822 120.570 0.171 0.000 2.354 162 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 162 I C 0.250 176.474 176.117 0.178 0.000 0.989 162 I CA -0.478 60.918 61.300 0.159 0.000 1.188 162 I CB 1.541 39.654 38.000 0.189 0.000 1.342 162 I HN 0.130 nan 8.210 nan 0.000 0.457 163 E N 3.529 123.792 120.200 0.106 0.000 2.281 163 E HA 0.870 5.220 4.350 -0.000 0.000 0.262 163 E C -0.488 176.152 176.600 0.068 0.000 0.933 163 E CA -1.052 55.420 56.400 0.121 0.000 0.809 163 E CB 2.518 32.256 29.700 0.063 0.000 1.242 163 E HN 0.738 nan 8.360 nan 0.000 0.418 164 G N 0.918 109.779 108.800 0.102 0.000 2.387 164 G HA2 0.224 4.184 3.960 -0.000 0.000 0.294 164 G HA3 0.224 4.184 3.960 -0.000 0.000 0.294 164 G C -1.593 173.336 174.900 0.048 0.000 1.509 164 G CA -0.914 44.192 45.100 0.010 0.000 0.806 164 G HN 0.251 nan 8.290 nan 0.000 0.546 165 K N -0.253 120.149 120.400 0.003 0.000 2.143 165 K HA 0.693 5.013 4.320 -0.000 0.000 0.272 165 K C -0.628 175.976 176.600 0.007 0.000 1.001 165 K CA -0.679 55.614 56.287 0.011 0.000 0.915 165 K CB 2.282 34.779 32.500 -0.005 0.000 1.047 165 K HN 0.269 nan 8.250 nan 0.000 0.458 166 V N 1.836 121.766 119.914 0.027 0.000 2.686 166 V HA 0.166 4.286 4.120 -0.000 0.000 0.306 166 V C -0.651 175.451 176.094 0.013 0.000 1.065 166 V CA -0.881 61.434 62.300 0.024 0.000 0.894 166 V CB 1.786 33.655 31.823 0.076 0.000 1.004 166 V HN 0.766 nan 8.190 nan 0.000 0.424 167 E N 4.777 124.977 120.200 0.001 0.000 2.089 167 E HA 0.435 4.784 4.350 -0.000 0.000 0.284 167 E C -0.647 175.956 176.600 0.004 0.000 1.023 167 E CA -0.427 55.972 56.400 -0.000 0.000 0.819 167 E CB 0.621 30.317 29.700 -0.006 0.000 1.076 167 E HN 0.527 nan 8.360 nan 0.000 0.396 168 R N 4.464 124.968 120.500 0.006 0.000 2.750 168 R HA 0.411 4.751 4.340 -0.000 0.000 0.281 168 R C -2.458 173.845 176.300 0.005 0.000 0.972 168 R CA -2.270 53.837 56.100 0.011 0.000 0.912 168 R CB 1.706 32.016 30.300 0.016 0.000 1.187 168 R HN 0.434 nan 8.270 nan 0.000 0.464 169 P HA -0.117 nan 4.420 nan 0.000 0.265 169 P C 0.326 177.623 177.300 -0.004 0.000 1.187 169 P CA 0.466 63.567 63.100 0.001 0.000 0.766 169 P CB 0.937 32.639 31.700 0.003 0.000 0.820 170 S N 2.622 118.318 115.700 -0.007 0.000 2.357 170 S HA -0.024 4.446 4.470 -0.000 0.000 0.221 170 S C 0.853 175.445 174.600 -0.013 0.000 1.031 170 S CA 0.676 58.870 58.200 -0.009 0.000 0.982 170 S CB -0.342 62.854 63.200 -0.006 0.000 0.853 170 S HN 0.397 nan 8.310 nan 0.000 0.458 171 I N 2.015 122.575 120.570 -0.017 0.000 2.509 171 I HA 0.434 4.604 4.170 -0.000 0.000 0.293 171 I C -0.973 175.117 176.117 -0.046 0.000 1.020 171 I CA -0.966 60.317 61.300 -0.027 0.000 1.088 171 I CB 2.223 40.211 38.000 -0.020 0.000 1.267 171 I HN 0.067 nan 8.210 nan 0.000 0.430 172 V N 1.748 121.614 119.914 -0.082 0.000 2.680 172 V HA 0.645 4.764 4.120 -0.000 0.000 0.309 172 V C -0.251 175.752 176.094 -0.152 0.000 1.052 172 V CA -0.618 61.608 62.300 -0.123 0.000 0.908 172 V CB 1.666 33.380 31.823 -0.181 0.000 1.001 172 V HN 0.703 nan 8.190 nan 0.000 0.431 173 S N 4.210 119.832 115.700 -0.130 0.000 2.433 173 S HA 0.776 5.245 4.470 -0.000 0.000 0.310 173 S C -0.448 174.062 174.600 -0.151 0.000 1.097 173 S CA -0.623 57.509 58.200 -0.113 0.000 1.103 173 S CB 0.187 63.349 63.200 -0.062 0.000 0.992 173 S HN 1.042 nan 8.310 nan 0.000 0.469 174 I N 2.302 122.769 120.570 -0.171 0.000 2.957 174 I HA 0.893 5.062 4.170 -0.000 0.000 0.310 174 I C -0.518 175.606 176.117 0.012 0.000 1.063 174 I CA -0.834 60.361 61.300 -0.175 0.000 1.033 174 I CB 2.417 40.117 38.000 -0.499 0.000 1.230 174 I HN 0.565 nan 8.210 nan 0.000 0.447 175 S N 2.450 118.197 115.700 0.079 0.000 2.542 175 S HA 0.881 5.351 4.470 -0.000 0.000 0.293 175 S C -0.933 173.837 174.600 0.283 0.000 1.089 175 S CA -0.477 57.792 58.200 0.114 0.000 0.961 175 S CB 1.630 64.833 63.200 0.005 0.000 1.062 175 S HN 1.173 nan 8.310 nan 0.000 0.483 176 Y N -1.513 118.795 120.300 0.013 0.000 2.852 176 Y HA 0.726 5.276 4.550 -0.000 0.000 0.350 176 Y C -2.591 173.312 175.900 0.005 0.000 1.272 176 Y CA -1.822 56.376 58.100 0.163 0.000 1.086 176 Y CB 0.364 39.072 38.460 0.413 0.000 1.408 176 Y HN 0.639 nan 8.280 nan 0.000 0.447 177 Y N 1.450 121.935 120.300 0.308 0.000 2.462 177 Y HA 0.446 4.996 4.550 -0.000 0.000 0.346 177 Y C -0.167 175.917 175.900 0.307 0.000 0.976 177 Y CA -1.052 57.155 58.100 0.179 0.000 1.044 177 Y CB 1.433 39.993 38.460 0.168 0.000 1.230 177 Y HN 0.750 nan 8.280 nan 0.000 0.455 178 D N 0.693 121.300 120.400 0.345 0.000 2.398 178 D HA 0.016 4.655 4.640 -0.000 0.000 0.264 178 D C 1.185 177.672 176.300 0.312 0.000 1.263 178 D CA -0.300 53.856 54.000 0.260 0.000 1.037 178 D CB 0.560 41.468 40.800 0.179 0.000 1.101 178 D HN 0.532 nan 8.370 nan 0.000 0.551 179 I N -0.576 120.131 120.570 0.228 0.000 2.335 179 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 179 I C 0.921 177.229 176.117 0.319 0.000 1.129 179 I CA 1.462 62.909 61.300 0.244 0.000 1.402 179 I CB -0.360 37.727 38.000 0.146 0.000 1.069 179 I HN 0.346 nan 8.210 nan 0.000 0.424 180 N N -0.224 118.576 118.700 0.166 0.000 2.280 180 N HA 0.295 5.035 4.740 -0.000 0.000 0.192 180 N C 0.942 176.096 175.510 -0.595 0.000 1.109 180 N CA 0.652 53.680 53.050 -0.038 0.000 0.855 180 N CB 1.074 39.554 38.487 -0.012 0.000 0.974 180 N HN 0.357 nan 8.380 nan 0.000 0.482 181 G N -0.688 107.614 108.800 -0.831 0.000 2.205 181 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.180 181 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.180 181 G C -0.694 173.773 174.900 -0.721 0.000 1.004 181 G CA -0.640 43.484 45.100 -1.626 0.000 0.670 181 G HN 0.208 nan 8.290 nan 0.000 0.496 182 Y N 1.292 121.532 120.300 -0.099 0.000 2.304 182 Y HA 0.604 5.153 4.550 -0.000 0.000 0.328 182 Y C 0.950 176.838 175.900 -0.020 0.000 1.123 182 Y CA -0.745 57.334 58.100 -0.034 0.000 1.218 182 Y CB 0.891 39.290 38.460 -0.101 0.000 1.207 182 Y HN 0.139 nan 8.280 nan 0.000 0.495 183 K N 2.952 123.331 120.400 -0.036 0.000 2.355 183 K HA 0.136 4.456 4.320 -0.000 0.000 0.270 183 K C -0.814 175.461 176.600 -0.541 0.000 1.003 183 K CA 0.012 55.993 56.287 -0.510 0.000 0.957 183 K CB 0.329 32.558 32.500 -0.451 0.000 0.939 183 K HN 0.727 nan 8.250 nan 0.000 0.482 184 H N 2.129 120.825 119.070 -0.622 0.000 2.895 184 H HA 0.364 4.920 4.556 -0.000 0.000 0.373 184 H C -1.325 173.791 175.328 -0.352 0.000 1.174 184 H CA -0.873 54.858 56.048 -0.529 0.000 1.144 184 H CB 1.552 30.773 29.762 -0.902 0.000 1.793 184 H HN 0.227 nan 8.280 nan 0.000 0.551 185 L N 2.150 123.357 121.223 -0.027 0.000 2.356 185 L HA 0.426 4.766 4.340 -0.000 0.000 0.277 185 L C -0.336 176.603 176.870 0.114 0.000 0.996 185 L CA -0.224 54.633 54.840 0.027 0.000 0.822 185 L CB 1.483 43.529 42.059 -0.022 0.000 1.256 185 L HN 0.525 nan 8.230 nan 0.000 0.413 186 K N 2.928 123.415 120.400 0.145 0.000 2.512 186 K HA 0.673 4.993 4.320 -0.000 0.000 0.263 186 K C -1.565 175.046 176.600 0.018 0.000 0.966 186 K CA -0.758 55.606 56.287 0.128 0.000 0.851 186 K CB 2.274 34.932 32.500 0.264 0.000 1.395 186 K HN 0.292 nan 8.250 nan 0.000 0.440 187 I N 3.942 124.513 120.570 0.003 0.000 2.362 187 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 187 I C -0.570 175.523 176.117 -0.040 0.000 0.994 187 I CA -0.576 60.702 61.300 -0.037 0.000 1.158 187 I CB 1.166 39.155 38.000 -0.018 0.000 1.315 187 I HN 0.499 nan 8.210 nan 0.000 0.451 188 L N 6.603 127.775 121.223 -0.086 0.000 2.317 188 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 188 L C 0.090 176.956 176.870 -0.008 0.000 1.024 188 L CA -0.487 54.327 54.840 -0.042 0.000 0.810 188 L CB 1.533 43.522 42.059 -0.116 0.000 1.240 188 L HN 0.487 nan 8.230 nan 0.000 0.427 189 K N 1.157 121.591 120.400 0.056 0.000 2.426 189 K HA 0.727 5.046 4.320 -0.000 0.000 0.251 189 K C 0.110 176.771 176.600 0.101 0.000 0.941 189 K CA -0.016 56.303 56.287 0.054 0.000 0.808 189 K CB 2.291 34.822 32.500 0.051 0.000 1.265 189 K HN 0.725 nan 8.250 nan 0.000 0.432 190 G N 2.145 110.976 108.800 0.051 0.000 2.509 190 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.259 190 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.259 190 G C 0.777 175.657 174.900 -0.033 0.000 1.169 190 G CA 0.049 45.170 45.100 0.035 0.000 0.953 190 G HN 0.505 nan 8.290 nan 0.000 0.563 191 I N 0.620 121.127 120.570 -0.106 0.000 2.286 191 I HA -0.104 4.066 4.170 -0.000 0.000 0.248 191 I C 2.306 178.206 176.117 -0.361 0.000 1.115 191 I CA 2.626 63.769 61.300 -0.262 0.000 1.392 191 I CB -1.930 35.846 38.000 -0.374 0.000 1.065 191 I HN 0.553 nan 8.210 nan 0.000 0.418 192 H N 0.602 119.610 119.070 -0.103 0.000 2.428 192 H HA -0.011 4.544 4.556 -0.000 0.000 0.296 192 H C 2.538 177.728 175.328 -0.231 0.000 1.062 192 H CA 1.475 57.433 56.048 -0.149 0.000 1.350 192 H CB 0.059 29.973 29.762 0.253 0.000 1.403 192 H HN 0.339 nan 8.280 nan 0.000 0.533 193 S N 0.446 116.143 115.700 -0.005 0.000 2.383 193 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 193 S C 2.275 176.827 174.600 -0.080 0.000 1.026 193 S CA 0.781 58.954 58.200 -0.044 0.000 0.981 193 S CB 0.110 63.296 63.200 -0.023 0.000 0.818 193 S HN 0.128 nan 8.310 nan 0.000 0.472 194 R N 1.528 121.943 120.500 -0.141 0.000 2.064 194 R HA 0.088 4.428 4.340 -0.000 0.000 0.228 194 R C 2.125 178.294 176.300 -0.218 0.000 1.144 194 R CA 1.618 57.629 56.100 -0.149 0.000 0.932 194 R CB -1.379 28.819 30.300 -0.169 0.000 0.833 194 R HN 0.422 nan 8.270 nan 0.000 0.429 195 I N 0.601 120.903 120.570 -0.445 0.000 2.264 195 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 195 I C 2.310 178.137 176.117 -0.483 0.000 1.111 195 I CA 0.934 61.884 61.300 -0.583 0.000 1.382 195 I CB -1.293 36.092 38.000 -1.025 0.000 1.060 195 I HN 0.082 nan 8.210 nan 0.000 0.418 196 F N 1.791 121.304 119.950 -0.728 0.000 2.069 196 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 196 F C 2.689 178.437 175.800 -0.086 0.000 1.113 196 F CA 1.864 59.642 58.000 -0.370 0.000 1.214 196 F CB -0.301 38.516 39.000 -0.306 0.000 0.978 196 F HN 0.117 nan 8.300 nan 0.000 0.474 197 Q N -1.499 118.378 119.800 0.129 0.000 2.224 197 Q HA -0.238 4.102 4.340 -0.000 0.000 0.203 197 Q C 1.938 177.981 176.000 0.071 0.000 0.970 197 Q CA 1.535 57.429 55.803 0.151 0.000 0.865 197 Q CB -0.361 28.454 28.738 0.129 0.000 0.922 197 Q HN 0.644 nan 8.270 nan 0.000 0.445 198 H N 0.890 119.915 119.070 -0.073 0.000 2.299 198 H HA -0.070 4.486 4.556 -0.000 0.000 0.302 198 H C 1.796 177.125 175.328 0.001 0.000 1.078 198 H CA 1.544 57.551 56.048 -0.068 0.000 1.323 198 H CB 0.418 30.096 29.762 -0.140 0.000 1.381 198 H HN 0.102 nan 8.280 nan 0.000 0.498 199 E N -0.064 120.208 120.200 0.120 0.000 2.208 199 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 199 E C 2.007 178.596 176.600 -0.018 0.000 0.988 199 E CA 0.419 56.879 56.400 0.100 0.000 0.828 199 E CB -0.363 29.360 29.700 0.038 0.000 0.763 199 E HN 0.476 nan 8.360 nan 0.000 0.478 200 F N 2.839 122.588 119.950 -0.335 0.000 2.171 200 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 200 F C 1.593 177.300 175.800 -0.155 0.000 1.090 200 F CA 1.343 59.137 58.000 -0.343 0.000 1.293 200 F CB -0.048 38.700 39.000 -0.421 0.000 1.013 200 F HN -0.143 nan 8.300 nan 0.000 0.486 201 D N -0.712 119.590 120.400 -0.163 0.000 2.097 201 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 201 D C 2.353 178.469 176.300 -0.306 0.000 0.989 201 D CA 1.488 55.326 54.000 -0.269 0.000 0.827 201 D CB -0.636 40.009 40.800 -0.258 0.000 0.966 201 D HN 0.368 nan 8.370 nan 0.000 0.456 202 H N 0.136 119.076 119.070 -0.216 0.000 2.362 202 H HA -0.137 4.419 4.556 -0.000 0.000 0.294 202 H C 2.078 177.307 175.328 -0.165 0.000 1.113 202 H CA 0.953 56.909 56.048 -0.152 0.000 1.253 202 H CB -0.303 29.399 29.762 -0.101 0.000 1.363 202 H HN 0.232 nan 8.280 nan 0.000 0.494 203 L N 0.484 121.634 121.223 -0.121 0.000 2.622 203 L HA -0.056 4.283 4.340 -0.000 0.000 0.233 203 L C 1.044 177.784 176.870 -0.217 0.000 1.156 203 L CA 0.434 55.180 54.840 -0.156 0.000 0.866 203 L CB -0.116 41.837 42.059 -0.177 0.000 0.980 203 L HN 0.173 nan 8.230 nan 0.000 0.448 204 N N 0.078 118.617 118.700 -0.268 0.000 2.177 204 N HA 0.126 4.866 4.740 -0.000 0.000 0.218 204 N C 1.128 176.545 175.510 -0.154 0.000 1.182 204 N CA 0.778 53.689 53.050 -0.232 0.000 0.882 204 N CB 1.298 39.596 38.487 -0.316 0.000 1.052 204 N HN 0.253 nan 8.380 nan 0.000 0.519 205 G N 1.226 109.944 108.800 -0.136 0.000 2.221 205 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.265 205 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.265 205 G C -0.129 174.697 174.900 -0.124 0.000 1.041 205 G CA 0.581 45.620 45.100 -0.102 0.000 0.807 205 G HN 0.256 nan 8.290 nan 0.000 0.502 206 T N 0.435 114.875 114.554 -0.190 0.000 2.829 206 T HA 0.665 5.015 4.350 -0.000 0.000 0.282 206 T C -0.055 174.477 174.700 -0.279 0.000 0.990 206 T CA -0.481 61.508 62.100 -0.185 0.000 1.028 206 T CB 1.972 70.739 68.868 -0.168 0.000 0.951 206 T HN 0.175 nan 8.240 nan 0.000 0.460 207 L N 2.912 124.027 121.223 -0.180 0.000 2.330 207 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 207 L C 0.975 177.776 176.870 -0.116 0.000 1.013 207 L CA -0.935 53.820 54.840 -0.142 0.000 0.816 207 L CB 0.809 42.921 42.059 0.088 0.000 1.287 207 L HN 0.719 nan 8.230 nan 0.000 0.435 208 F N 0.834 120.542 119.950 -0.403 0.000 2.604 208 F HA 0.035 4.562 4.527 -0.000 0.000 0.298 208 F C 1.608 177.224 175.800 -0.307 0.000 1.131 208 F CA 0.520 58.321 58.000 -0.331 0.000 1.457 208 F CB -1.355 37.500 39.000 -0.242 0.000 1.095 208 F HN 0.426 nan 8.300 nan 0.000 0.574 209 I N -1.122 118.986 120.570 -0.771 0.000 2.614 209 I HA -0.142 4.028 4.170 -0.000 0.000 0.258 209 I C 1.223 177.141 176.117 -0.332 0.000 1.189 209 I CA 1.346 62.239 61.300 -0.677 0.000 1.462 209 I CB -0.734 36.873 38.000 -0.656 0.000 1.092 209 I HN -0.057 nan 8.210 nan 0.000 0.442 210 D N 1.940 122.208 120.400 -0.219 0.000 2.224 210 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 210 D C 0.894 177.123 176.300 -0.118 0.000 0.965 210 D CA 0.933 54.852 54.000 -0.135 0.000 0.852 210 D CB -0.029 40.714 40.800 -0.095 0.000 0.947 210 D HN 0.541 nan 8.370 nan 0.000 0.494 214 Q N 0.791 120.557 119.800 -0.057 0.000 2.173 214 Q HA -0.155 4.185 4.340 -0.000 0.000 0.208 214 Q C 1.515 177.485 176.000 -0.050 0.000 0.989 214 Q CA 2.346 58.118 55.803 -0.052 0.000 0.872 214 Q CB -0.273 28.442 28.738 -0.038 0.000 0.909 214 Q HN 0.578 nan 8.270 nan 0.000 0.420 215 V N 1.065 120.952 119.914 -0.045 0.000 2.488 215 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 215 V C 1.727 177.793 176.094 -0.047 0.000 1.046 215 V CA 1.879 64.156 62.300 -0.039 0.000 1.053 215 V CB -0.236 31.569 31.823 -0.030 0.000 0.679 215 V HN 0.435 nan 8.190 nan 0.000 0.458 216 D N -0.601 119.763 120.400 -0.060 0.000 2.277 216 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 216 D C 2.163 178.402 176.300 -0.101 0.000 0.962 216 D CA 0.481 54.436 54.000 -0.074 0.000 0.865 216 D CB 0.125 40.876 40.800 -0.081 0.000 0.939 216 D HN 0.186 nan 8.370 nan 0.000 0.510 217 K N 1.274 121.610 120.400 -0.105 0.000 2.097 217 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 217 K C 1.944 178.493 176.600 -0.085 0.000 1.050 217 K CA 0.719 56.933 56.287 -0.122 0.000 0.938 217 K CB -0.025 32.409 32.500 -0.110 0.000 0.718 217 K HN 0.102 nan 8.250 nan 0.000 0.442 218 K N 0.752 121.116 120.400 -0.060 0.000 2.228 218 K HA -0.037 4.282 4.320 -0.000 0.000 0.202 218 K C 1.819 178.399 176.600 -0.034 0.000 1.051 218 K CA 1.034 57.297 56.287 -0.040 0.000 0.960 218 K CB 0.137 32.619 32.500 -0.030 0.000 0.743 218 K HN -0.138 nan 8.250 nan 0.000 0.458 219 K N 0.192 120.569 120.400 -0.040 0.000 2.283 219 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 219 K C 1.264 177.849 176.600 -0.025 0.000 1.048 219 K CA 0.854 57.124 56.287 -0.029 0.000 0.948 219 K CB 0.317 32.799 32.500 -0.031 0.000 0.742 219 K HN 0.074 nan 8.250 nan 0.000 0.458 220 V N 0.225 120.114 119.914 -0.042 0.000 3.528 220 V HA 0.035 4.155 4.120 -0.000 0.000 0.294 220 V C 1.922 178.005 176.094 -0.019 0.000 1.404 220 V CA 0.028 62.306 62.300 -0.037 0.000 1.065 220 V CB -0.030 31.742 31.823 -0.084 0.000 0.904 220 V HN 0.193 nan 8.190 nan 0.000 0.435 221 R N 1.210 121.699 120.500 -0.019 0.000 2.133 221 R HA -0.217 4.123 4.340 -0.000 0.000 0.245 221 R C -0.310 176.007 176.300 0.028 0.000 1.137 221 R CA 2.680 58.782 56.100 0.003 0.000 0.947 221 R CB -1.434 28.866 30.300 -0.000 0.000 0.865 221 R HN 0.423 nan 8.270 nan 0.000 0.437 222 P HA -0.185 nan 4.420 nan 0.000 0.215 222 P C 0.693 178.025 177.300 0.052 0.000 1.157 222 P CA 1.830 64.951 63.100 0.035 0.000 0.874 222 P CB -0.090 31.626 31.700 0.026 0.000 0.790 223 K N -1.376 119.056 120.400 0.054 0.000 2.155 223 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 223 K C 1.912 178.581 176.600 0.115 0.000 1.052 223 K CA 0.876 57.209 56.287 0.078 0.000 0.948 223 K CB -0.709 31.836 32.500 0.074 0.000 0.728 223 K HN 0.047 nan 8.250 nan 0.000 0.448 224 L N 2.119 123.410 121.223 0.114 0.000 2.017 224 L HA -0.161 4.178 4.340 -0.000 0.000 0.208 224 L C 1.831 178.826 176.870 0.208 0.000 1.073 224 L CA 1.650 56.602 54.840 0.187 0.000 0.745 224 L CB -0.895 41.240 42.059 0.126 0.000 0.894 224 L HN 0.185 nan 8.230 nan 0.000 0.432 225 N N -0.559 118.219 118.700 0.130 0.000 2.084 225 N HA -0.176 4.563 4.740 -0.000 0.000 0.190 225 N C 1.744 177.307 175.510 0.089 0.000 1.030 225 N CA 0.889 54.000 53.050 0.101 0.000 0.849 225 N CB -0.182 38.345 38.487 0.067 0.000 1.012 225 N HN 0.283 nan 8.380 nan 0.000 0.423 226 E N 0.574 120.824 120.200 0.083 0.000 2.108 226 E HA -0.196 4.154 4.350 -0.000 0.000 0.203 226 E C 1.860 178.511 176.600 0.085 0.000 1.022 226 E CA 0.898 57.343 56.400 0.075 0.000 0.823 226 E CB -0.266 29.478 29.700 0.073 0.000 0.744 226 E HN 0.184 nan 8.360 nan 0.000 0.456 227 L N 0.437 121.730 121.223 0.116 0.000 2.109 227 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 227 L C 2.370 179.285 176.870 0.074 0.000 1.086 227 L CA 1.074 55.982 54.840 0.114 0.000 0.760 227 L CB -0.749 41.420 42.059 0.185 0.000 0.910 227 L HN 0.134 nan 8.230 nan 0.000 0.437 228 I N -1.439 119.166 120.570 0.058 0.000 2.226 228 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 228 I C 2.624 178.783 176.117 0.069 0.000 1.100 228 I CA 0.608 61.912 61.300 0.008 0.000 1.374 228 I CB -0.235 37.766 38.000 0.002 0.000 1.057 228 I HN 0.175 nan 8.210 nan 0.000 0.413 229 R N 1.490 122.027 120.500 0.062 0.000 2.096 229 R HA -0.194 4.146 4.340 -0.000 0.000 0.229 229 R C 1.851 178.184 176.300 0.055 0.000 1.134 229 R CA 1.960 58.090 56.100 0.051 0.000 0.917 229 R CB -0.940 29.386 30.300 0.044 0.000 0.832 229 R HN 0.244 nan 8.270 nan 0.000 0.430 230 D N -1.025 119.412 120.400 0.062 0.000 2.191 230 D HA -0.236 4.403 4.640 -0.000 0.000 0.195 230 D C 1.761 178.105 176.300 0.073 0.000 1.003 230 D CA 1.531 55.566 54.000 0.059 0.000 0.867 230 D CB -0.399 40.441 40.800 0.067 0.000 0.926 230 D HN 0.374 nan 8.370 nan 0.000 0.450 231 Y N 1.152 121.433 120.300 -0.032 0.000 2.184 231 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 231 Y C 2.018 177.907 175.900 -0.018 0.000 1.129 231 Y CA 1.267 59.341 58.100 -0.043 0.000 1.144 231 Y CB 0.195 38.596 38.460 -0.097 0.000 0.995 231 Y HN -0.254 nan 8.280 nan 0.000 0.513 232 K N 0.670 121.057 120.400 -0.022 0.000 2.097 232 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 232 K C 2.276 178.814 176.600 -0.103 0.000 1.049 232 K CA 1.043 57.280 56.287 -0.083 0.000 0.933 232 K CB -0.854 31.658 32.500 0.020 0.000 0.717 232 K HN 0.482 nan 8.250 nan 0.000 0.442 233 A N 1.209 123.988 122.820 -0.068 0.000 1.873 233 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 233 A C 2.150 179.676 177.584 -0.097 0.000 1.193 233 A CA 2.720 54.719 52.037 -0.064 0.000 0.629 233 A CB -1.112 17.869 19.000 -0.032 0.000 0.826 233 A HN 0.484 nan 8.150 nan 0.000 0.447 234 T N -3.603 110.877 114.554 -0.123 0.000 3.317 234 T HA 0.065 4.414 4.350 -0.000 0.000 0.250 234 T C 1.178 175.797 174.700 -0.135 0.000 1.106 234 T CA 1.102 63.132 62.100 -0.118 0.000 0.986 234 T CB -0.376 68.445 68.868 -0.078 0.000 1.010 234 T HN 0.669 nan 8.240 nan 0.000 0.560 235 H N 1.097 120.006 119.070 -0.268 0.000 2.451 235 H HA 0.248 4.804 4.556 -0.000 0.000 0.294 235 H C 1.863 177.113 175.328 -0.130 0.000 1.028 235 H CA 1.326 57.244 56.048 -0.217 0.000 1.349 235 H CB 0.463 30.070 29.762 -0.259 0.000 1.444 235 H HN 0.458 nan 8.280 nan 0.000 0.538 236 S N -1.442 114.051 115.700 -0.345 0.000 3.829 236 S HA 0.261 4.731 4.470 -0.000 0.000 0.201 236 S C -0.389 174.106 174.600 -0.176 0.000 1.005 236 S CA -0.084 57.910 58.200 -0.345 0.000 0.935 236 S CB 1.367 64.338 63.200 -0.383 0.000 1.181 236 S HN 0.315 nan 8.310 nan 0.000 0.622 237 E N 1.366 121.491 120.200 -0.125 0.000 7.510 237 E HA -0.066 4.284 4.350 -0.000 0.000 0.317 237 E C -1.271 175.287 176.600 -0.070 0.000 0.733 237 E CA 0.685 57.037 56.400 -0.080 0.000 1.377 237 E CB -0.493 29.165 29.700 -0.069 0.000 0.921 237 E HN 0.735 nan 8.360 nan 0.000 0.263 238 E N 0.000 120.169 120.200 -0.051 0.000 2.725 238 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 238 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 238 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 238 E HN 0.000 nan 8.360 nan 0.000 0.440