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 2f4z_1_B DATA FIRST_RESID 33 DATA SEQUENCE EQARLLKELA DIQQXXXXXX XXXXXXXXXX XGVSAQIVGG DIHRWRGFIA DATA SEQUENCE GPLGTPYEGG HFTLDIVIPP DYPYNPPKMK FVTKIWHPNI SSQTGAICLD DATA SEQUENCE ILKHEWSPAL TIRTALLSIQ AMLADPVPTD PQDAEVAKMM IENHPLFVQT DATA SEQUENCE AKLWTETFAK 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.671 176.600 0.118 0.000 1.382 33 E CA 0.000 56.468 56.400 0.114 0.000 0.976 33 E CB 0.000 29.787 29.700 0.145 0.000 0.812 34 Q N 0.563 120.428 119.800 0.108 0.000 2.084 34 Q HA -0.012 4.328 4.340 0.001 0.000 0.202 34 Q C 1.892 177.935 176.000 0.072 0.000 0.978 34 Q CA 2.055 57.910 55.803 0.086 0.000 0.844 34 Q CB -0.180 28.611 28.738 0.088 0.000 0.898 34 Q HN 0.393 nan 8.270 nan 0.000 0.426 35 A N 0.822 123.683 122.820 0.067 0.000 1.972 35 A HA -0.217 4.104 4.320 0.001 0.000 0.219 35 A C 1.987 179.613 177.584 0.070 0.000 1.169 35 A CA 1.547 53.618 52.037 0.058 0.000 0.635 35 A CB -0.531 18.497 19.000 0.046 0.000 0.810 35 A HN 0.401 nan 8.150 nan 0.000 0.446 36 R N 0.033 120.583 120.500 0.084 0.000 2.070 36 R HA -0.026 4.315 4.340 0.001 0.000 0.233 36 R C 1.888 178.282 176.300 0.156 0.000 1.137 36 R CA 1.770 57.937 56.100 0.111 0.000 0.945 36 R CB -0.692 29.676 30.300 0.113 0.000 0.845 36 R HN 0.441 nan 8.270 nan 0.000 0.430 37 L N 0.394 121.709 121.223 0.153 0.000 2.042 37 L HA -0.186 4.155 4.340 0.001 0.000 0.210 37 L C 2.496 179.500 176.870 0.224 0.000 1.076 37 L CA 1.342 56.298 54.840 0.193 0.000 0.749 37 L CB -0.516 41.581 42.059 0.063 0.000 0.893 37 L HN 0.277 nan 8.230 nan 0.000 0.432 38 L N -0.346 120.947 121.223 0.115 0.000 2.046 38 L HA -0.248 4.092 4.340 0.001 0.000 0.208 38 L C 2.764 179.660 176.870 0.043 0.000 1.077 38 L CA 1.362 56.233 54.840 0.052 0.000 0.747 38 L CB -0.542 41.536 42.059 0.031 0.000 0.896 38 L HN 0.260 nan 8.230 nan 0.000 0.432 39 K N 0.321 120.760 120.400 0.065 0.000 2.026 39 K HA -0.201 4.120 4.320 0.001 0.000 0.208 39 K C 1.960 178.608 176.600 0.080 0.000 1.048 39 K CA 1.538 57.860 56.287 0.059 0.000 0.929 39 K CB 0.014 32.550 32.500 0.060 0.000 0.713 39 K HN 0.365 nan 8.250 nan 0.000 0.439 40 E N 0.582 120.870 120.200 0.147 0.000 2.085 40 E HA -0.220 4.130 4.350 0.001 0.000 0.194 40 E C 2.054 178.749 176.600 0.159 0.000 0.994 40 E CA 1.010 57.532 56.400 0.203 0.000 0.801 40 E CB -0.123 29.773 29.700 0.327 0.000 0.743 40 E HN 0.155 nan 8.360 nan 0.000 0.453 41 L N 1.047 122.314 121.223 0.072 0.000 2.046 41 L HA -0.156 4.184 4.340 0.001 0.000 0.208 41 L C 2.202 178.973 176.870 -0.164 0.000 1.077 41 L CA 1.963 56.636 54.840 -0.279 0.000 0.747 41 L CB -0.661 41.063 42.059 -0.560 0.000 0.896 41 L HN 0.028 nan 8.230 nan 0.000 0.432 42 A N -0.583 122.190 122.820 -0.079 0.000 1.845 42 A HA -0.235 4.086 4.320 0.001 0.000 0.215 42 A C 1.982 179.551 177.584 -0.025 0.000 1.195 42 A CA 1.899 53.905 52.037 -0.052 0.000 0.616 42 A CB -1.041 17.944 19.000 -0.026 0.000 0.832 42 A HN 0.513 nan 8.150 nan 0.000 0.443 43 D N 0.143 120.547 120.400 0.006 0.000 2.149 43 D HA -0.180 4.460 4.640 0.001 0.000 0.194 43 D C 1.814 178.130 176.300 0.026 0.000 1.001 43 D CA 1.294 55.308 54.000 0.023 0.000 0.849 43 D CB -0.473 40.353 40.800 0.043 0.000 0.939 43 D HN 0.526 nan 8.370 nan 0.000 0.449 44 I N 0.557 121.146 120.570 0.031 0.000 2.127 44 I HA -0.326 3.844 4.170 0.001 0.000 0.241 44 I C 2.411 178.536 176.117 0.015 0.000 1.075 44 I CA 1.387 62.711 61.300 0.040 0.000 1.334 44 I CB -0.232 37.802 38.000 0.056 0.000 1.040 44 I HN 0.033 nan 8.210 nan 0.000 0.405 45 Q N 0.039 119.825 119.800 -0.023 0.000 2.167 45 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 45 Q C 0.895 176.886 176.000 -0.014 0.000 0.970 45 Q CA 0.633 56.419 55.803 -0.028 0.000 0.855 45 Q CB 0.003 28.704 28.738 -0.063 0.000 0.911 45 Q HN 0.476 nan 8.270 nan 0.000 0.438 65 V N -2.316 117.676 119.914 0.129 0.000 2.925 65 V HA 0.956 5.076 4.120 0.001 0.000 0.311 65 V C -0.440 175.743 176.094 0.148 0.000 1.104 65 V CA 0.153 62.541 62.300 0.147 0.000 0.954 65 V CB 1.328 33.221 31.823 0.117 0.000 1.022 65 V HN 1.418 nan 8.190 nan 0.000 0.427 66 S N 1.320 117.139 115.700 0.198 0.000 2.688 66 S HA 0.999 5.469 4.470 0.001 0.000 0.275 66 S C -0.748 173.991 174.600 0.230 0.000 1.175 66 S CA 0.079 58.400 58.200 0.202 0.000 0.818 66 S CB 1.820 65.142 63.200 0.203 0.000 1.157 66 S HN 2.342 nan 8.310 nan 0.000 0.482 67 A N 0.907 123.828 122.820 0.169 0.000 2.609 67 A HA 0.855 5.176 4.320 0.001 0.000 0.291 67 A C -1.552 176.010 177.584 -0.036 0.000 1.096 67 A CA -0.446 51.630 52.037 0.066 0.000 0.684 67 A CB 1.903 20.984 19.000 0.135 0.000 1.282 67 A HN 0.691 nan 8.150 nan 0.000 0.412 68 Q N -0.048 119.695 119.800 -0.096 0.000 2.435 68 Q HA 0.584 4.924 4.340 0.001 0.000 0.282 68 Q C -1.224 174.614 176.000 -0.271 0.000 1.020 68 Q CA -0.491 55.198 55.803 -0.191 0.000 0.820 68 Q CB 1.542 30.306 28.738 0.042 0.000 1.436 68 Q HN 1.178 nan 8.270 nan 0.000 0.395 69 I N 3.326 123.679 120.570 -0.362 0.000 2.752 69 I HA -0.011 4.160 4.170 0.001 0.000 0.287 69 I C 0.128 176.226 176.117 -0.031 0.000 1.188 69 I CA 0.104 61.289 61.300 -0.191 0.000 1.427 69 I CB 0.806 38.702 38.000 -0.173 0.000 1.365 69 I HN 0.722 nan 8.210 nan 0.000 0.585 70 V N 6.869 126.807 119.914 0.040 0.000 2.346 70 V HA 0.028 4.148 4.120 0.001 0.000 0.244 70 V C 1.360 177.473 176.094 0.031 0.000 1.037 70 V CA 1.912 64.238 62.300 0.042 0.000 1.029 70 V CB -0.471 31.384 31.823 0.052 0.000 0.663 70 V HN 1.047 nan 8.190 nan 0.000 0.454 71 G N -1.635 107.185 108.800 0.032 0.000 2.673 71 G HA2 0.417 4.377 3.960 0.001 0.000 0.185 71 G HA3 0.417 4.377 3.960 0.001 0.000 0.185 71 G C 0.931 175.844 174.900 0.021 0.000 1.731 71 G CA 0.659 45.774 45.100 0.025 0.000 0.788 71 G HN 0.420 nan 8.290 nan 0.000 0.793 72 G N -0.427 108.392 108.800 0.031 0.000 3.342 72 G HA2 0.305 4.266 3.960 0.001 0.000 0.252 72 G HA3 0.305 4.266 3.960 0.001 0.000 0.252 72 G C -0.656 174.276 174.900 0.053 0.000 1.011 72 G CA 0.300 45.419 45.100 0.032 0.000 0.869 72 G HN 0.373 nan 8.290 nan 0.000 0.514 73 D N 1.909 122.352 120.400 0.072 0.000 2.347 73 D HA 0.116 4.757 4.640 0.001 0.000 0.235 73 D C 1.798 178.193 176.300 0.159 0.000 1.149 73 D CA -0.849 53.218 54.000 0.112 0.000 0.850 73 D CB 0.798 41.659 40.800 0.101 0.000 1.061 73 D HN 0.057 nan 8.370 nan 0.000 0.487 74 I N 2.906 123.579 120.570 0.171 0.000 3.291 74 I HA -0.036 4.135 4.170 0.001 0.000 0.279 74 I C 0.335 176.544 176.117 0.153 0.000 1.294 74 I CA 1.022 62.434 61.300 0.186 0.000 1.428 74 I CB -0.879 37.187 38.000 0.109 0.000 1.070 74 I HN 0.457 nan 8.210 nan 0.000 0.478 75 H N 1.568 120.695 119.070 0.095 0.000 2.526 75 H HA 0.299 4.856 4.556 0.001 0.000 0.274 75 H C -0.061 175.211 175.328 -0.094 0.000 0.999 75 H CA -0.081 55.928 56.048 -0.065 0.000 1.157 75 H CB 0.492 30.213 29.762 -0.069 0.000 1.407 75 H HN 0.281 nan 8.280 nan 0.000 0.568 76 R N 0.690 121.285 120.500 0.158 0.000 2.500 76 R HA 0.181 4.521 4.340 0.001 0.000 0.299 76 R C -1.868 174.632 176.300 0.333 0.000 1.038 76 R CA -0.476 55.698 56.100 0.123 0.000 0.903 76 R CB 0.939 31.288 30.300 0.081 0.000 1.177 76 R HN -0.065 nan 8.270 nan 0.000 0.455 77 W N 2.551 123.780 121.300 -0.118 0.000 2.820 77 W HA 0.577 5.237 4.660 0.000 0.000 0.350 77 W C -0.270 176.139 176.519 -0.182 0.000 1.116 77 W CA -1.275 55.987 57.345 -0.138 0.000 1.146 77 W CB 0.948 30.312 29.460 -0.160 0.000 1.433 77 W HN 0.416 nan 8.180 nan 0.000 0.561 78 R N 0.636 121.140 120.500 0.005 0.000 2.445 78 R HA 0.745 5.085 4.340 0.001 0.000 0.308 78 R C -0.063 175.933 176.300 -0.507 0.000 0.961 78 R CA -0.234 55.700 56.100 -0.277 0.000 0.862 78 R CB 1.010 31.159 30.300 -0.253 0.000 1.144 78 R HN 0.605 nan 8.270 nan 0.000 0.447 79 G N 2.786 111.224 108.800 -0.603 0.000 2.432 79 G HA2 0.637 4.598 3.960 0.001 0.000 0.331 79 G HA3 0.637 4.598 3.960 0.001 0.000 0.331 79 G C -1.428 172.985 174.900 -0.811 0.000 1.170 79 G CA -0.574 44.216 45.100 -0.516 0.000 0.943 79 G HN 0.442 nan 8.290 nan 0.000 0.483 80 F N 0.020 119.987 119.950 0.029 0.000 2.561 80 F HA 0.578 5.106 4.527 0.001 0.000 0.313 80 F C -0.052 175.802 175.800 0.090 0.000 1.126 80 F CA -0.704 57.332 58.000 0.059 0.000 0.918 80 F CB 2.625 41.656 39.000 0.052 0.000 1.199 80 F HN 0.116 nan 8.300 nan 0.000 0.444 81 I N 2.437 123.208 120.570 0.335 0.000 2.569 81 I HA 0.574 4.745 4.170 0.001 0.000 0.290 81 I C -0.575 175.803 176.117 0.435 0.000 1.088 81 I CA -0.966 60.515 61.300 0.302 0.000 1.047 81 I CB 2.075 40.193 38.000 0.197 0.000 1.237 81 I HN 0.708 nan 8.210 nan 0.000 0.421 82 A N 4.278 127.310 122.820 0.352 0.000 2.363 82 A HA 0.655 4.976 4.320 0.001 0.000 0.270 82 A C 0.501 178.299 177.584 0.357 0.000 1.121 82 A CA -0.269 51.960 52.037 0.321 0.000 0.800 82 A CB 0.449 19.598 19.000 0.247 0.000 1.052 82 A HN 0.862 nan 8.150 nan 0.000 0.493 83 G N 2.693 111.762 108.800 0.448 0.000 2.398 83 G HA2 0.458 4.419 3.960 0.001 0.000 0.246 83 G HA3 0.458 4.419 3.960 0.001 0.000 0.246 83 G C -2.631 172.452 174.900 0.305 0.000 1.289 83 G CA -0.708 44.715 45.100 0.539 0.000 0.869 83 G HN 0.529 nan 8.290 nan 0.000 0.543 84 P HA 0.148 nan 4.420 nan 0.000 0.272 84 P C 0.234 177.639 177.300 0.174 0.000 1.223 84 P CA -0.446 62.771 63.100 0.195 0.000 0.784 84 P CB 0.756 32.564 31.700 0.180 0.000 0.923 85 L N 1.385 122.684 121.223 0.127 0.000 2.456 85 L HA 0.260 4.600 4.340 0.001 0.000 0.272 85 L C 1.687 178.614 176.870 0.094 0.000 1.189 85 L CA 0.711 55.610 54.840 0.098 0.000 0.846 85 L CB -0.708 41.398 42.059 0.078 0.000 1.111 85 L HN 0.795 nan 8.230 nan 0.000 0.475 86 G N 1.117 109.963 108.800 0.075 0.000 2.148 86 G HA2 -0.265 3.695 3.960 0.001 0.000 0.254 86 G HA3 -0.265 3.695 3.960 0.001 0.000 0.254 86 G C 0.212 175.158 174.900 0.076 0.000 0.981 86 G CA 0.361 45.501 45.100 0.067 0.000 0.670 86 G HN 0.848 nan 8.290 nan 0.000 0.528 87 T N -3.736 110.870 114.554 0.088 0.000 2.926 87 T HA 0.732 5.082 4.350 0.001 0.000 0.289 87 T C -1.389 173.277 174.700 -0.057 0.000 1.054 87 T CA -1.114 61.032 62.100 0.075 0.000 1.015 87 T CB 2.717 71.727 68.868 0.236 0.000 1.167 87 T HN -0.145 nan 8.240 nan 0.000 0.526 88 P HA -0.034 nan 4.420 nan 0.000 0.223 88 P C 0.349 177.371 177.300 -0.464 0.000 1.144 88 P CA 1.042 63.858 63.100 -0.474 0.000 0.783 88 P CB -0.265 30.971 31.700 -0.773 0.000 0.771 89 Y N -0.988 119.414 120.300 0.170 0.000 2.482 89 Y HA 0.173 4.723 4.550 0.001 0.000 0.270 89 Y C 1.108 177.168 175.900 0.267 0.000 1.152 89 Y CA -0.775 57.515 58.100 0.316 0.000 1.292 89 Y CB -0.935 37.698 38.460 0.288 0.000 1.070 89 Y HN -0.011 nan 8.280 nan 0.000 0.528 90 E N 0.706 121.030 120.200 0.205 0.000 2.608 90 E HA 0.102 4.452 4.350 0.001 0.000 0.259 90 E C 1.303 177.943 176.600 0.066 0.000 0.951 90 E CA 1.199 57.675 56.400 0.127 0.000 0.945 90 E CB 0.034 29.776 29.700 0.071 0.000 0.916 90 E HN 0.632 nan 8.360 nan 0.000 0.477 91 G N 2.696 111.500 108.800 0.007 0.000 2.234 91 G HA2 -0.281 3.680 3.960 0.001 0.000 0.260 91 G HA3 -0.281 3.680 3.960 0.001 0.000 0.260 91 G C 0.478 175.215 174.900 -0.270 0.000 0.987 91 G CA 0.090 45.137 45.100 -0.088 0.000 0.625 91 G HN 0.863 nan 8.290 nan 0.000 0.532 92 G N -0.523 108.147 108.800 -0.217 0.000 2.444 92 G HA2 0.557 4.517 3.960 0.001 0.000 0.268 92 G HA3 0.557 4.517 3.960 0.001 0.000 0.268 92 G C -0.712 173.695 174.900 -0.822 0.000 1.203 92 G CA -0.292 44.505 45.100 -0.505 0.000 0.835 92 G HN 0.565 nan 8.290 nan 0.000 0.543 93 H N 0.125 118.918 119.070 -0.462 0.000 2.587 93 H HA 0.398 4.955 4.556 0.001 0.000 0.325 93 H C -0.973 174.151 175.328 -0.339 0.000 1.012 93 H CA -0.353 55.556 56.048 -0.233 0.000 1.213 93 H CB 1.333 31.049 29.762 -0.076 0.000 1.431 93 H HN 0.361 nan 8.280 nan 0.000 0.492 94 F N 1.429 121.571 119.950 0.320 0.000 2.458 94 F HA 0.395 4.922 4.527 0.001 0.000 0.336 94 F C 0.487 176.404 175.800 0.195 0.000 1.114 94 F CA -0.735 57.437 58.000 0.286 0.000 0.987 94 F CB 1.817 41.033 39.000 0.360 0.000 1.130 94 F HN 0.336 nan 8.300 nan 0.000 0.458 95 T N 4.930 119.663 114.554 0.299 0.000 2.824 95 T HA 0.623 4.974 4.350 0.001 0.000 0.280 95 T C -0.419 174.215 174.700 -0.110 0.000 0.995 95 T CA -0.603 61.550 62.100 0.089 0.000 1.009 95 T CB 0.847 69.817 68.868 0.171 0.000 0.955 95 T HN 0.246 nan 8.240 nan 0.000 0.452 96 L N 2.235 123.278 121.223 -0.300 0.000 2.341 96 L HA 0.557 4.898 4.340 0.001 0.000 0.267 96 L C -0.274 176.454 176.870 -0.236 0.000 1.009 96 L CA -0.939 53.704 54.840 -0.328 0.000 0.819 96 L CB 2.078 43.865 42.059 -0.454 0.000 1.323 96 L HN 0.581 nan 8.230 nan 0.000 0.425 97 D N 1.908 122.211 120.400 -0.161 0.000 2.225 97 D HA 0.508 5.148 4.640 0.001 0.000 0.248 97 D C -0.750 175.468 176.300 -0.137 0.000 1.096 97 D CA -0.067 53.862 54.000 -0.119 0.000 0.863 97 D CB 0.986 41.745 40.800 -0.068 0.000 1.156 97 D HN 0.297 nan 8.370 nan 0.000 0.450 98 I N 3.886 124.376 120.570 -0.132 0.000 2.439 98 I HA 0.223 4.393 4.170 0.001 0.000 0.283 98 I C -0.719 175.270 176.117 -0.213 0.000 1.023 98 I CA -1.031 60.152 61.300 -0.195 0.000 1.100 98 I CB 1.929 39.793 38.000 -0.225 0.000 1.238 98 I HN 0.066 nan 8.210 nan 0.000 0.445 99 V N 7.441 127.228 119.914 -0.212 0.000 2.328 99 V HA 0.392 4.512 4.120 0.001 0.000 0.278 99 V C 0.202 176.138 176.094 -0.263 0.000 1.021 99 V CA -0.390 61.797 62.300 -0.187 0.000 0.838 99 V CB 1.480 33.232 31.823 -0.119 0.000 0.999 99 V HN 0.486 nan 8.190 nan 0.000 0.447 100 I N 8.820 129.204 120.570 -0.310 0.000 2.301 100 I HA 0.312 4.482 4.170 0.001 0.000 0.292 100 I C -1.861 174.227 176.117 -0.049 0.000 1.046 100 I CA -1.706 59.381 61.300 -0.354 0.000 1.282 100 I CB 1.422 39.023 38.000 -0.666 0.000 1.409 100 I HN 0.430 nan 8.210 nan 0.000 0.484 101 P HA 0.168 nan 4.420 nan 0.000 0.272 101 P C -2.190 175.149 177.300 0.066 0.000 1.240 101 P CA -1.438 61.661 63.100 -0.001 0.000 0.791 101 P CB 0.031 31.722 31.700 -0.016 0.000 0.978 102 P HA -0.195 nan 4.420 nan 0.000 0.216 102 P C 0.249 177.609 177.300 0.101 0.000 1.154 102 P CA 1.834 64.909 63.100 -0.042 0.000 0.865 102 P CB -0.362 31.309 31.700 -0.048 0.000 0.789 103 D N -3.656 116.821 120.400 0.129 0.000 2.388 103 D HA 0.004 4.645 4.640 0.001 0.000 0.221 103 D C 0.337 176.775 176.300 0.230 0.000 1.133 103 D CA -0.618 53.497 54.000 0.191 0.000 0.831 103 D CB -1.191 39.704 40.800 0.158 0.000 0.962 103 D HN 0.165 nan 8.370 nan 0.000 0.502 104 Y N 2.716 123.061 120.300 0.075 0.000 2.702 104 Y HA 0.062 4.612 4.550 0.001 0.000 0.336 104 Y C -1.304 174.588 175.900 -0.012 0.000 1.235 104 Y CA -1.387 56.725 58.100 0.021 0.000 1.492 104 Y CB 0.877 39.316 38.460 -0.035 0.000 1.308 104 Y HN -0.062 nan 8.280 nan 0.000 0.589 105 P HA -0.024 nan 4.420 nan 0.000 0.257 105 P C 0.104 177.231 177.300 -0.288 0.000 1.281 105 P CA 0.955 63.424 63.100 -1.051 0.000 0.826 105 P CB -0.080 31.091 31.700 -0.881 0.000 1.237 106 Y N -0.147 120.154 120.300 0.002 0.000 2.365 106 Y HA 0.059 4.609 4.550 0.001 0.000 0.293 106 Y C 1.136 177.138 175.900 0.170 0.000 1.119 106 Y CA 0.118 58.289 58.100 0.118 0.000 1.203 106 Y CB -0.283 38.208 38.460 0.051 0.000 1.026 106 Y HN -0.040 nan 8.280 nan 0.000 0.549 107 N N 1.849 120.665 118.700 0.193 0.000 2.438 107 N HA 0.202 4.942 4.740 0.001 0.000 0.282 107 N C -2.798 172.528 175.510 -0.307 0.000 1.037 107 N CA -2.112 50.940 53.050 0.004 0.000 0.942 107 N CB 0.787 39.292 38.487 0.030 0.000 1.136 107 N HN -0.050 nan 8.380 nan 0.000 0.481 108 P HA 0.196 nan 4.420 nan 0.000 0.272 108 P C -2.544 174.362 177.300 -0.657 0.000 1.230 108 P CA -0.960 61.312 63.100 -1.380 0.000 0.788 108 P CB -0.319 30.680 31.700 -1.168 0.000 0.949 109 P HA 0.106 nan 4.420 nan 0.000 0.269 109 P C -0.453 176.643 177.300 -0.339 0.000 1.215 109 P CA 0.302 63.130 63.100 -0.454 0.000 0.780 109 P CB 0.393 31.799 31.700 -0.491 0.000 0.898 110 K N 2.484 122.730 120.400 -0.256 0.000 2.213 110 K HA 0.539 4.859 4.320 0.001 0.000 0.270 110 K C 0.034 176.530 176.600 -0.173 0.000 1.002 110 K CA -0.285 55.892 56.287 -0.183 0.000 0.868 110 K CB 0.938 33.356 32.500 -0.136 0.000 1.093 110 K HN 0.467 nan 8.250 nan 0.000 0.454 111 M N 3.210 122.725 119.600 -0.141 0.000 2.457 111 M HA 0.412 4.893 4.480 0.001 0.000 0.300 111 M C -0.755 175.498 176.300 -0.078 0.000 1.141 111 M CA -0.852 54.368 55.300 -0.133 0.000 0.901 111 M CB 2.395 34.904 32.600 -0.151 0.000 1.687 111 M HN 0.555 nan 8.290 nan 0.000 0.449 112 K N 0.868 121.224 120.400 -0.074 0.000 2.556 112 K HA 0.601 4.921 4.320 0.001 0.000 0.274 112 K C -1.802 174.797 176.600 -0.002 0.000 0.966 112 K CA -0.818 55.478 56.287 0.016 0.000 0.865 112 K CB 1.676 34.191 32.500 0.026 0.000 1.444 112 K HN 0.364 nan 8.250 nan 0.000 0.433 113 F N 1.529 121.460 119.950 -0.033 0.000 2.456 113 F HA 0.116 4.644 4.527 0.001 0.000 0.358 113 F C 1.391 177.205 175.800 0.025 0.000 1.095 113 F CA -0.183 57.819 58.000 0.003 0.000 1.216 113 F CB 1.537 40.541 39.000 0.007 0.000 1.125 113 F HN 0.342 nan 8.300 nan 0.000 0.549 114 V N 1.018 121.010 119.914 0.131 0.000 2.374 114 V HA -0.112 4.009 4.120 0.001 0.000 0.241 114 V C 0.908 177.109 176.094 0.178 0.000 1.034 114 V CA 0.971 63.340 62.300 0.117 0.000 1.037 114 V CB -0.629 31.230 31.823 0.060 0.000 0.682 114 V HN 0.759 nan 8.190 nan 0.000 0.463 115 T N 2.787 117.500 114.554 0.266 0.000 2.866 115 T HA 0.014 4.365 4.350 0.001 0.000 0.293 115 T C 0.220 175.113 174.700 0.321 0.000 1.005 115 T CA 0.092 62.391 62.100 0.331 0.000 1.162 115 T CB 0.006 69.177 68.868 0.504 0.000 0.968 115 T HN 0.175 nan 8.240 nan 0.000 0.530 116 K N 2.767 123.212 120.400 0.076 0.000 2.436 116 K HA 0.363 4.683 4.320 0.001 0.000 0.275 116 K C 0.011 176.841 176.600 0.385 0.000 0.999 116 K CA 0.043 56.307 56.287 -0.037 0.000 0.980 116 K CB 0.669 32.561 32.500 -1.014 0.000 0.919 116 K HN 0.650 nan 8.250 nan 0.000 0.484 117 I N 0.956 121.830 120.570 0.507 0.000 2.841 117 I HA 0.247 4.418 4.170 0.001 0.000 0.298 117 I C -1.691 174.612 176.117 0.309 0.000 1.304 117 I CA -0.789 60.795 61.300 0.473 0.000 1.019 117 I CB 1.830 39.824 38.000 -0.010 0.000 1.282 117 I HN 0.654 nan 8.210 nan 0.000 0.432 118 W N 8.129 129.435 121.300 0.010 0.000 2.299 118 W HA 0.445 5.105 4.660 0.001 0.000 0.319 118 W C -1.691 174.872 176.519 0.074 0.000 1.008 118 W CA -0.219 56.926 57.345 -0.333 0.000 1.384 118 W CB 0.710 29.665 29.460 -0.841 0.000 1.220 118 W HN 0.582 nan 8.180 nan 0.000 0.402 119 H N 7.669 126.589 119.070 -0.250 0.000 3.087 119 H HA 0.142 4.699 4.556 0.001 0.000 0.348 119 H C -2.001 173.171 175.328 -0.261 0.000 1.092 119 H CA -1.169 54.833 56.048 -0.077 0.000 1.285 119 H CB 2.699 32.310 29.762 -0.252 0.000 1.875 119 H HN 0.099 nan 8.280 nan 0.000 0.512 120 P HA -0.072 nan 4.420 nan 0.000 0.222 120 P C 0.018 177.272 177.300 -0.078 0.000 1.147 120 P CA 1.073 64.017 63.100 -0.260 0.000 0.790 120 P CB 0.460 31.944 31.700 -0.360 0.000 0.780 121 N N -0.639 118.169 118.700 0.179 0.000 2.251 121 N HA 0.238 4.979 4.740 0.001 0.000 0.217 121 N C 0.009 175.469 175.510 -0.084 0.000 1.124 121 N CA -0.037 53.045 53.050 0.053 0.000 0.843 121 N CB 0.066 38.609 38.487 0.094 0.000 1.024 121 N HN 0.194 nan 8.380 nan 0.000 0.501 122 I N -0.460 120.034 120.570 -0.125 0.000 2.569 122 I HA 0.157 4.328 4.170 0.001 0.000 0.290 122 I C -0.283 175.733 176.117 -0.167 0.000 1.088 122 I CA -0.963 60.206 61.300 -0.218 0.000 1.047 122 I CB 2.070 39.780 38.000 -0.483 0.000 1.237 122 I HN -0.135 nan 8.210 nan 0.000 0.421 123 S N 2.881 118.518 115.700 -0.104 0.000 2.525 123 S HA 0.039 4.509 4.470 0.001 0.000 0.285 123 S C 1.358 175.933 174.600 -0.041 0.000 1.283 123 S CA 0.101 58.257 58.200 -0.074 0.000 1.072 123 S CB 0.628 63.812 63.200 -0.026 0.000 0.867 123 S HN 0.772 nan 8.310 nan 0.000 0.492 124 S N 4.519 120.195 115.700 -0.040 0.000 2.453 124 S HA -0.050 4.421 4.470 0.001 0.000 0.231 124 S C 1.559 176.307 174.600 0.247 0.000 1.005 124 S CA 0.231 58.507 58.200 0.127 0.000 0.949 124 S CB -0.186 63.071 63.200 0.095 0.000 0.774 124 S HN 0.804 nan 8.310 nan 0.000 0.510 125 Q N 1.159 121.041 119.800 0.137 0.000 2.134 125 Q HA 0.019 4.360 4.340 0.001 0.000 0.195 125 Q C 2.196 178.243 176.000 0.078 0.000 0.958 125 Q CA 1.906 57.781 55.803 0.120 0.000 0.840 125 Q CB -0.318 28.472 28.738 0.086 0.000 0.918 125 Q HN 0.862 nan 8.270 nan 0.000 0.467 126 T N -5.006 109.582 114.554 0.057 0.000 2.959 126 T HA 0.336 4.686 4.350 0.001 0.000 0.254 126 T C 1.283 176.018 174.700 0.059 0.000 1.003 126 T CA 0.717 62.846 62.100 0.047 0.000 0.950 126 T CB 0.888 69.774 68.868 0.031 0.000 1.090 126 T HN 0.372 nan 8.240 nan 0.000 0.503 127 G N 1.848 110.686 108.800 0.064 0.000 2.162 127 G HA2 -0.064 3.896 3.960 0.001 0.000 0.260 127 G HA3 -0.064 3.896 3.960 0.001 0.000 0.260 127 G C 0.392 175.352 174.900 0.099 0.000 0.976 127 G CA 0.015 45.178 45.100 0.103 0.000 0.655 127 G HN 1.287 nan 8.290 nan 0.000 0.533 128 A N -0.028 122.819 122.820 0.044 0.000 2.531 128 A HA 0.598 4.919 4.320 0.001 0.000 0.236 128 A C 0.718 178.310 177.584 0.013 0.000 1.062 128 A CA 0.862 52.915 52.037 0.026 0.000 0.760 128 A CB -0.003 19.000 19.000 0.006 0.000 0.995 128 A HN 1.775 nan 8.150 nan 0.000 0.501 129 I N -1.260 119.322 120.570 0.020 0.000 3.145 129 I HA 0.714 4.885 4.170 0.001 0.000 0.313 129 I C -0.619 175.494 176.117 -0.005 0.000 1.122 129 I CA -1.002 60.300 61.300 0.002 0.000 0.987 129 I CB 2.177 40.202 38.000 0.042 0.000 1.236 129 I HN 0.529 nan 8.210 nan 0.000 0.453 130 C N 4.730 124.024 119.300 -0.010 0.000 3.123 130 C HA 0.655 5.116 4.460 0.001 0.000 0.284 130 C C -1.015 173.979 174.990 0.006 0.000 1.076 130 C CA -0.331 58.688 59.018 0.001 0.000 1.416 130 C CB -0.210 27.534 27.740 0.006 0.000 1.841 130 C HN 0.708 nan 8.230 nan 0.000 0.501 131 L N 4.672 125.895 121.223 0.000 0.000 2.295 131 L HA 0.523 4.863 4.340 0.001 0.000 0.285 131 L C 1.173 178.033 176.870 -0.016 0.000 1.035 131 L CA 0.643 55.481 54.840 -0.003 0.000 0.806 131 L CB 1.153 43.211 42.059 -0.001 0.000 1.214 131 L HN 0.592 nan 8.230 nan 0.000 0.426 132 D N 3.013 123.388 120.400 -0.042 0.000 2.123 132 D HA -0.230 4.411 4.640 0.001 0.000 0.196 132 D C 1.946 178.139 176.300 -0.178 0.000 0.992 132 D CA 1.600 55.490 54.000 -0.182 0.000 0.833 132 D CB 0.076 40.758 40.800 -0.197 0.000 0.954 132 D HN 0.640 nan 8.370 nan 0.000 0.455 133 I N 0.288 120.830 120.570 -0.047 0.000 2.567 133 I HA -0.191 3.979 4.170 0.001 0.000 0.257 133 I C 1.534 177.774 176.117 0.204 0.000 1.184 133 I CA 0.788 62.126 61.300 0.064 0.000 1.451 133 I CB 0.191 38.243 38.000 0.087 0.000 1.089 133 I HN -0.037 nan 8.210 nan 0.000 0.441 134 L N -0.109 121.167 121.223 0.088 0.000 2.592 134 L HA 0.095 4.435 4.340 0.001 0.000 0.227 134 L C 1.319 178.195 176.870 0.011 0.000 1.127 134 L CA 0.129 54.987 54.840 0.029 0.000 0.884 134 L CB -0.191 41.836 42.059 -0.053 0.000 1.065 134 L HN 0.136 nan 8.230 nan 0.000 0.457 135 K N -1.239 119.186 120.400 0.041 0.000 3.794 135 K HA 0.195 4.515 4.320 0.001 0.000 0.302 135 K C 1.420 178.075 176.600 0.091 0.000 0.990 135 K CA -0.434 55.891 56.287 0.063 0.000 1.564 135 K CB -0.123 32.435 32.500 0.096 0.000 3.353 135 K HN 0.029 nan 8.250 nan 0.000 1.009 136 H N 1.555 120.678 119.070 0.089 0.000 2.524 136 H HA 0.088 4.644 4.556 0.001 0.000 0.282 136 H C 0.364 175.744 175.328 0.087 0.000 1.016 136 H CA 1.047 57.143 56.048 0.080 0.000 1.270 136 H CB 0.117 29.907 29.762 0.046 0.000 1.394 136 H HN 0.404 nan 8.280 nan 0.000 0.568 137 E N 0.112 120.166 120.200 -0.243 0.000 2.463 137 E HA 0.012 4.362 4.350 0.001 0.000 0.193 137 E C 0.094 176.695 176.600 0.000 0.000 1.041 137 E CA -0.624 55.706 56.400 -0.118 0.000 0.879 137 E CB 0.219 29.804 29.700 -0.191 0.000 0.997 137 E HN 0.393 nan 8.360 nan 0.000 0.478 138 W N 1.908 123.159 121.300 -0.081 0.000 2.158 138 W HA 0.178 4.839 4.660 0.001 0.000 0.339 138 W C -0.154 176.344 176.519 -0.034 0.000 1.294 138 W CA 0.583 57.900 57.345 -0.047 0.000 1.231 138 W CB 1.228 30.672 29.460 -0.028 0.000 1.143 138 W HN -0.126 nan 8.180 nan 0.000 0.571 139 S N 5.898 120.826 115.700 -1.287 0.000 2.536 139 S HA 0.368 4.838 4.470 0.001 0.000 0.271 139 S C -1.702 172.162 174.600 -1.227 0.000 1.134 139 S CA -1.389 56.269 58.200 -0.902 0.000 0.897 139 S CB 2.108 65.003 63.200 -0.509 0.000 1.094 139 S HN 0.367 nan 8.310 nan 0.000 0.473 140 P HA 0.018 nan 4.420 nan 0.000 0.226 140 P C 0.914 177.951 177.300 -0.437 0.000 1.146 140 P CA 0.982 63.804 63.100 -0.464 0.000 0.773 140 P CB -0.131 31.367 31.700 -0.336 0.000 0.772 141 A N -1.174 121.395 122.820 -0.418 0.000 2.208 141 A HA 0.122 4.443 4.320 0.001 0.000 0.209 141 A C 1.249 178.648 177.584 -0.308 0.000 1.161 141 A CA 0.186 52.049 52.037 -0.289 0.000 0.782 141 A CB -0.753 18.122 19.000 -0.210 0.000 0.816 141 A HN 0.148 nan 8.150 nan 0.000 0.477 142 L N -0.187 120.722 121.223 -0.523 0.000 2.469 142 L HA 0.468 4.809 4.340 0.001 0.000 0.253 142 L C 0.752 177.499 176.870 -0.205 0.000 1.143 142 L CA -0.290 54.291 54.840 -0.431 0.000 0.804 142 L CB 1.306 42.991 42.059 -0.623 0.000 1.214 142 L HN 0.314 nan 8.230 nan 0.000 0.476 143 T N -3.669 110.914 114.554 0.048 0.000 2.901 143 T HA 0.457 4.808 4.350 0.001 0.000 0.293 143 T C 0.894 175.790 174.700 0.327 0.000 1.084 143 T CA -0.765 61.476 62.100 0.235 0.000 1.008 143 T CB 1.259 70.216 68.868 0.147 0.000 1.170 143 T HN 0.388 nan 8.240 nan 0.000 0.509 144 I N 0.239 120.981 120.570 0.288 0.000 2.335 144 I HA -0.131 4.039 4.170 0.001 0.000 0.251 144 I C 2.970 179.173 176.117 0.142 0.000 1.129 144 I CA 1.240 62.625 61.300 0.141 0.000 1.402 144 I CB -0.295 37.666 38.000 -0.065 0.000 1.069 144 I HN 0.713 nan 8.210 nan 0.000 0.424 145 R N 0.766 121.364 120.500 0.162 0.000 2.081 145 R HA -0.194 4.146 4.340 0.001 0.000 0.235 145 R C 2.465 178.827 176.300 0.103 0.000 1.131 145 R CA 2.190 58.368 56.100 0.130 0.000 0.960 145 R CB -0.332 30.040 30.300 0.120 0.000 0.856 145 R HN 0.502 nan 8.270 nan 0.000 0.436 146 T N -2.135 112.483 114.554 0.106 0.000 2.867 146 T HA 0.031 4.382 4.350 0.001 0.000 0.268 146 T C 1.950 176.706 174.700 0.094 0.000 1.057 146 T CA 0.913 63.063 62.100 0.082 0.000 1.136 146 T CB -0.218 68.680 68.868 0.050 0.000 0.874 146 T HN 0.301 nan 8.240 nan 0.000 0.466 147 A N 1.718 124.619 122.820 0.135 0.000 1.933 147 A HA 0.163 4.484 4.320 0.001 0.000 0.218 147 A C 2.443 180.059 177.584 0.052 0.000 1.175 147 A CA 1.331 53.434 52.037 0.110 0.000 0.628 147 A CB -0.883 18.192 19.000 0.125 0.000 0.814 147 A HN 0.557 nan 8.150 nan 0.000 0.444 148 L N -0.673 120.579 121.223 0.048 0.000 2.046 148 L HA -0.168 4.173 4.340 0.001 0.000 0.208 148 L C 2.546 179.441 176.870 0.042 0.000 1.077 148 L CA 0.998 55.855 54.840 0.027 0.000 0.747 148 L CB -0.568 41.518 42.059 0.045 0.000 0.896 148 L HN 0.371 nan 8.230 nan 0.000 0.432 149 L N -0.999 120.258 121.223 0.057 0.000 2.083 149 L HA -0.229 4.111 4.340 0.001 0.000 0.209 149 L C 2.841 179.739 176.870 0.047 0.000 1.083 149 L CA 1.362 56.236 54.840 0.056 0.000 0.752 149 L CB -0.550 41.543 42.059 0.056 0.000 0.899 149 L HN 0.259 nan 8.230 nan 0.000 0.433 150 S N 0.108 115.833 115.700 0.042 0.000 2.383 150 S HA -0.113 4.358 4.470 0.001 0.000 0.227 150 S C 1.949 176.562 174.600 0.021 0.000 1.026 150 S CA 0.984 59.203 58.200 0.033 0.000 0.981 150 S CB -0.152 63.069 63.200 0.035 0.000 0.818 150 S HN 0.290 nan 8.310 nan 0.000 0.472 151 I N 1.125 121.707 120.570 0.019 0.000 2.252 151 I HA -0.167 4.003 4.170 0.001 0.000 0.245 151 I C 2.789 178.910 176.117 0.008 0.000 1.102 151 I CA 1.347 62.654 61.300 0.012 0.000 1.385 151 I CB -0.404 37.606 38.000 0.018 0.000 1.064 151 I HN 0.444 nan 8.210 nan 0.000 0.414 152 Q N 1.122 120.940 119.800 0.030 0.000 2.096 152 Q HA -0.259 4.081 4.340 0.001 0.000 0.204 152 Q C 2.346 178.370 176.000 0.040 0.000 0.982 152 Q CA 2.086 57.916 55.803 0.044 0.000 0.850 152 Q CB -0.124 28.660 28.738 0.076 0.000 0.901 152 Q HN 0.553 nan 8.270 nan 0.000 0.422 153 A N 0.891 123.736 122.820 0.042 0.000 1.908 153 A HA -0.230 4.091 4.320 0.001 0.000 0.218 153 A C 2.066 179.679 177.584 0.048 0.000 1.181 153 A CA 1.652 53.718 52.037 0.049 0.000 0.627 153 A CB -0.692 18.333 19.000 0.042 0.000 0.818 153 A HN 0.590 nan 8.150 nan 0.000 0.445 154 M N -1.138 118.471 119.600 0.015 0.000 2.213 154 M HA -0.124 4.356 4.480 0.001 0.000 0.263 154 M C 1.718 178.053 176.300 0.058 0.000 1.062 154 M CA 1.316 56.621 55.300 0.009 0.000 1.105 154 M CB -0.213 32.341 32.600 -0.077 0.000 1.385 154 M HN 0.359 nan 8.290 nan 0.000 0.417 155 L N 0.370 121.560 121.223 -0.056 0.000 2.046 155 L HA -0.104 4.237 4.340 0.001 0.000 0.208 155 L C 2.662 179.663 176.870 0.218 0.000 1.077 155 L CA 2.111 56.916 54.840 -0.058 0.000 0.747 155 L CB -1.382 40.540 42.059 -0.228 0.000 0.896 155 L HN 0.318 nan 8.230 nan 0.000 0.432 156 A N -1.825 121.098 122.820 0.172 0.000 2.119 156 A HA -0.108 4.212 4.320 0.001 0.000 0.217 156 A C 0.601 178.284 177.584 0.165 0.000 1.153 156 A CA 1.217 53.363 52.037 0.181 0.000 0.692 156 A CB -0.347 18.730 19.000 0.129 0.000 0.799 156 A HN 0.400 nan 8.150 nan 0.000 0.458 157 D N -0.881 119.616 120.400 0.161 0.000 2.586 157 D HA 0.345 4.986 4.640 0.001 0.000 0.254 157 D C -3.070 173.301 176.300 0.118 0.000 1.248 157 D CA -1.412 52.660 54.000 0.119 0.000 0.843 157 D CB 0.973 41.820 40.800 0.078 0.000 1.332 157 D HN 0.005 nan 8.370 nan 0.000 0.523 158 P HA 0.137 nan 4.420 nan 0.000 0.271 158 P C -0.646 176.610 177.300 -0.074 0.000 1.218 158 P CA -0.467 62.594 63.100 -0.065 0.000 0.780 158 P CB 1.239 32.687 31.700 -0.419 0.000 0.901 159 V N 5.661 125.541 119.914 -0.057 0.000 2.289 159 V HA 0.163 4.284 4.120 0.001 0.000 0.272 159 V C -1.372 174.655 176.094 -0.111 0.000 1.026 159 V CA -1.227 61.034 62.300 -0.066 0.000 0.807 159 V CB 1.314 33.125 31.823 -0.019 0.000 1.044 159 V HN 0.569 nan 8.190 nan 0.000 0.443 160 P HA -0.105 nan 4.420 nan 0.000 0.222 160 P C 1.534 178.761 177.300 -0.121 0.000 1.147 160 P CA 1.311 64.298 63.100 -0.187 0.000 0.790 160 P CB 0.088 31.652 31.700 -0.226 0.000 0.780 161 T N -4.280 110.220 114.554 -0.089 0.000 2.985 161 T HA -0.038 4.312 4.350 0.001 0.000 0.266 161 T C 0.617 175.288 174.700 -0.050 0.000 1.076 161 T CA 0.620 62.682 62.100 -0.063 0.000 1.135 161 T CB -0.516 68.322 68.868 -0.050 0.000 0.890 161 T HN -0.041 nan 8.240 nan 0.000 0.480 162 D N 3.027 123.399 120.400 -0.045 0.000 2.438 162 D HA 0.424 5.064 4.640 0.001 0.000 0.257 162 D C -2.829 173.446 176.300 -0.042 0.000 1.148 162 D CA -2.329 51.650 54.000 -0.036 0.000 0.902 162 D CB 1.649 42.438 40.800 -0.018 0.000 1.062 162 D HN 0.172 nan 8.370 nan 0.000 0.518 163 P HA 0.287 nan 4.420 nan 0.000 0.287 163 P C -0.107 177.156 177.300 -0.063 0.000 1.279 163 P CA -0.476 62.579 63.100 -0.075 0.000 0.867 163 P CB 2.201 33.839 31.700 -0.105 0.000 1.127 164 Q N -0.132 119.626 119.800 -0.071 0.000 2.396 164 Q HA 0.119 4.459 4.340 0.001 0.000 0.220 164 Q C -0.224 175.723 176.000 -0.089 0.000 0.900 164 Q CA 0.857 56.620 55.803 -0.066 0.000 0.925 164 Q CB 0.286 28.988 28.738 -0.060 0.000 1.065 164 Q HN 0.378 nan 8.270 nan 0.000 0.535 165 D N -0.355 119.966 120.400 -0.133 0.000 2.462 165 D HA 0.331 4.972 4.640 0.001 0.000 0.245 165 D C -0.070 176.123 176.300 -0.179 0.000 1.122 165 D CA 0.083 53.978 54.000 -0.173 0.000 0.864 165 D CB 1.698 42.334 40.800 -0.273 0.000 1.098 165 D HN 0.251 nan 8.370 nan 0.000 0.541 166 A N 3.844 126.591 122.820 -0.121 0.000 1.898 166 A HA -0.150 4.170 4.320 0.001 0.000 0.216 166 A C 1.853 179.376 177.584 -0.101 0.000 1.181 166 A CA 1.381 53.361 52.037 -0.095 0.000 0.620 166 A CB -0.306 18.660 19.000 -0.056 0.000 0.819 166 A HN 0.721 nan 8.150 nan 0.000 0.442 167 E N 0.001 120.144 120.200 -0.095 0.000 2.058 167 E HA -0.174 4.176 4.350 0.001 0.000 0.194 167 E C 1.852 178.367 176.600 -0.141 0.000 0.997 167 E CA 1.875 58.238 56.400 -0.060 0.000 0.801 167 E CB -0.193 29.505 29.700 -0.003 0.000 0.746 167 E HN 0.306 nan 8.360 nan 0.000 0.450 168 V N 1.253 120.928 119.914 -0.397 0.000 2.343 168 V HA -0.248 3.873 4.120 0.001 0.000 0.247 168 V C 2.512 178.416 176.094 -0.317 0.000 1.051 168 V CA 1.806 63.755 62.300 -0.585 0.000 1.036 168 V CB -0.862 30.351 31.823 -1.017 0.000 0.654 168 V HN 0.472 nan 8.190 nan 0.000 0.451 169 A N -0.479 122.175 122.820 -0.277 0.000 1.902 169 A HA -0.242 4.079 4.320 0.001 0.000 0.217 169 A C 2.340 179.830 177.584 -0.157 0.000 1.181 169 A CA 2.059 53.951 52.037 -0.242 0.000 0.623 169 A CB -0.494 18.393 19.000 -0.188 0.000 0.818 169 A HN 0.489 nan 8.150 nan 0.000 0.443 170 K N -1.012 119.330 120.400 -0.095 0.000 2.001 170 K HA -0.222 4.099 4.320 0.001 0.000 0.214 170 K C 2.188 178.787 176.600 -0.001 0.000 1.050 170 K CA 2.057 58.322 56.287 -0.037 0.000 0.934 170 K CB -0.291 32.205 32.500 -0.008 0.000 0.718 170 K HN 0.555 nan 8.250 nan 0.000 0.443 171 M N 0.443 120.072 119.600 0.047 0.000 2.080 171 M HA -0.242 4.238 4.480 0.001 0.000 0.260 171 M C 2.296 178.654 176.300 0.097 0.000 1.068 171 M CA 1.691 57.072 55.300 0.135 0.000 1.109 171 M CB -0.094 32.697 32.600 0.318 0.000 1.342 171 M HN 0.305 nan 8.290 nan 0.000 0.405 172 M N 0.088 119.646 119.600 -0.070 0.000 2.149 172 M HA -0.236 4.245 4.480 0.001 0.000 0.261 172 M C 1.700 177.956 176.300 -0.074 0.000 1.064 172 M CA 1.730 56.856 55.300 -0.291 0.000 1.102 172 M CB -0.146 31.953 32.600 -0.834 0.000 1.369 172 M HN 0.341 nan 8.290 nan 0.000 0.408 173 I N -0.373 120.154 120.570 -0.071 0.000 2.188 173 I HA -0.232 3.938 4.170 0.001 0.000 0.237 173 I C 2.001 178.126 176.117 0.013 0.000 1.073 173 I CA 1.382 62.660 61.300 -0.036 0.000 1.359 173 I CB -0.346 37.621 38.000 -0.055 0.000 1.083 173 I HN 0.256 nan 8.210 nan 0.000 0.412 174 E N 0.082 120.295 120.200 0.022 0.000 2.285 174 E HA -0.090 4.261 4.350 0.001 0.000 0.194 174 E C 0.356 176.993 176.600 0.062 0.000 0.997 174 E CA 0.497 56.918 56.400 0.036 0.000 0.845 174 E CB 0.135 29.853 29.700 0.030 0.000 0.782 174 E HN 0.215 nan 8.360 nan 0.000 0.491 175 N N -0.369 118.386 118.700 0.091 0.000 2.673 175 N HA 0.009 4.750 4.740 0.001 0.000 0.265 175 N C -0.079 175.524 175.510 0.155 0.000 1.709 175 N CA -0.056 53.059 53.050 0.109 0.000 0.792 175 N CB -0.062 38.480 38.487 0.091 0.000 1.286 175 N HN 0.061 nan 8.380 nan 0.000 0.506 176 H N 1.377 120.498 119.070 0.084 0.000 2.319 176 H HA 0.025 4.581 4.556 0.001 0.000 0.297 176 H C -0.965 174.464 175.328 0.168 0.000 1.097 176 H CA 2.319 58.443 56.048 0.127 0.000 1.285 176 H CB 0.057 29.856 29.762 0.062 0.000 1.368 176 H HN 0.329 nan 8.280 nan 0.000 0.495 177 P HA -0.159 nan 4.420 nan 0.000 0.218 177 P C 1.736 179.031 177.300 -0.009 0.000 1.149 177 P CA 0.889 64.023 63.100 0.057 0.000 0.817 177 P CB -0.011 31.737 31.700 0.080 0.000 0.785 178 L N -0.797 120.442 121.223 0.026 0.000 2.046 178 L HA -0.093 4.248 4.340 0.001 0.000 0.208 178 L C 2.472 179.330 176.870 -0.020 0.000 1.077 178 L CA 1.575 56.417 54.840 0.003 0.000 0.747 178 L CB -1.689 40.393 42.059 0.040 0.000 0.896 178 L HN -0.163 nan 8.230 nan 0.000 0.432 179 F N -0.816 119.094 119.950 -0.067 0.000 2.102 179 F HA -0.207 4.321 4.527 0.001 0.000 0.298 179 F C 2.169 177.909 175.800 -0.100 0.000 1.105 179 F CA 2.061 60.050 58.000 -0.018 0.000 1.239 179 F CB -0.659 38.292 39.000 -0.082 0.000 0.991 179 F HN -0.105 nan 8.300 nan 0.000 0.474 180 V N 0.692 120.362 119.914 -0.406 0.000 2.407 180 V HA -0.321 3.800 4.120 0.001 0.000 0.248 180 V C 2.450 178.319 176.094 -0.375 0.000 1.055 180 V CA 2.258 64.282 62.300 -0.461 0.000 1.049 180 V CB -0.877 30.808 31.823 -0.230 0.000 0.662 180 V HN 0.527 nan 8.190 nan 0.000 0.455 181 Q N -0.281 119.364 119.800 -0.258 0.000 2.046 181 Q HA -0.194 4.146 4.340 0.001 0.000 0.200 181 Q C 2.278 178.135 176.000 -0.238 0.000 0.975 181 Q CA 2.256 57.944 55.803 -0.192 0.000 0.836 181 Q CB -0.177 28.484 28.738 -0.128 0.000 0.896 181 Q HN 0.649 nan 8.270 nan 0.000 0.428 182 T N 0.686 115.033 114.554 -0.345 0.000 2.746 182 T HA -0.145 4.205 4.350 0.001 0.000 0.267 182 T C 1.791 176.193 174.700 -0.497 0.000 1.039 182 T CA 1.311 63.097 62.100 -0.523 0.000 1.142 182 T CB -0.411 67.889 68.868 -0.946 0.000 0.866 182 T HN 0.466 nan 8.240 nan 0.000 0.444 183 A N 1.418 123.934 122.820 -0.508 0.000 1.930 183 A HA -0.071 4.249 4.320 0.001 0.000 0.217 183 A C 2.226 179.711 177.584 -0.164 0.000 1.175 183 A CA 1.818 53.659 52.037 -0.327 0.000 0.627 183 A CB -0.482 18.086 19.000 -0.720 0.000 0.815 183 A HN 0.497 nan 8.150 nan 0.000 0.443 184 K N -0.588 119.681 120.400 -0.218 0.000 2.103 184 K HA -0.090 4.231 4.320 0.001 0.000 0.204 184 K C 1.907 178.511 176.600 0.007 0.000 1.052 184 K CA 1.313 57.538 56.287 -0.103 0.000 0.945 184 K CB -0.274 32.147 32.500 -0.130 0.000 0.722 184 K HN 0.327 nan 8.250 nan 0.000 0.443 185 L N 0.415 121.645 121.223 0.011 0.000 2.042 185 L HA -0.131 4.210 4.340 0.001 0.000 0.210 185 L C 1.641 178.616 176.870 0.175 0.000 1.076 185 L CA 1.772 56.648 54.840 0.060 0.000 0.749 185 L CB -0.639 41.447 42.059 0.045 0.000 0.893 185 L HN 0.283 nan 8.230 nan 0.000 0.432 186 W N -0.050 121.256 121.300 0.011 0.000 2.402 186 W HA -0.044 4.617 4.660 0.001 0.000 0.286 186 W C 2.619 179.317 176.519 0.299 0.000 1.221 186 W CA 1.576 59.068 57.345 0.245 0.000 1.257 186 W CB -1.360 28.357 29.460 0.429 0.000 1.120 186 W HN 0.081 nan 8.180 nan 0.000 0.551 187 T N 0.069 114.892 114.554 0.450 0.000 2.674 187 T HA -0.219 4.132 4.350 0.001 0.000 0.265 187 T C 1.476 176.257 174.700 0.135 0.000 1.039 187 T CA 1.867 64.178 62.100 0.352 0.000 1.150 187 T CB -0.347 68.700 68.868 0.298 0.000 0.864 187 T HN 0.148 nan 8.240 nan 0.000 0.427 188 E N 0.245 120.482 120.200 0.060 0.000 2.097 188 E HA -0.131 4.219 4.350 0.001 0.000 0.196 188 E C 2.364 178.898 176.600 -0.110 0.000 1.000 188 E CA 1.592 57.974 56.400 -0.029 0.000 0.804 188 E CB -0.094 29.580 29.700 -0.043 0.000 0.740 188 E HN 0.403 nan 8.360 nan 0.000 0.454 189 T N -0.761 113.663 114.554 -0.216 0.000 2.937 189 T HA -0.006 4.345 4.350 0.001 0.000 0.260 189 T C 1.220 175.577 174.700 -0.572 0.000 1.051 189 T CA 0.872 62.651 62.100 -0.536 0.000 1.141 189 T CB -0.056 68.222 68.868 -0.983 0.000 0.879 189 T HN 0.121 nan 8.240 nan 0.000 0.459 190 F N 0.148 120.101 119.950 0.005 0.000 2.653 190 F HA 0.500 5.027 4.527 0.001 0.000 0.288 190 F C 2.162 177.978 175.800 0.026 0.000 1.121 190 F CA -0.158 57.857 58.000 0.024 0.000 1.384 190 F CB 0.327 39.376 39.000 0.081 0.000 1.115 190 F HN 0.061 nan 8.300 nan 0.000 0.599 191 A N -0.356 122.544 122.820 0.134 0.000 2.431 191 A HA 0.311 4.631 4.320 0.001 0.000 0.239 191 A C 0.619 178.140 177.584 -0.105 0.000 1.230 191 A CA -0.127 51.852 52.037 -0.097 0.000 0.928 191 A CB 0.018 18.716 19.000 -0.505 0.000 1.006 191 A HN 0.048 nan 8.150 nan 0.000 0.520 192 K N 0.000 120.381 120.400 -0.031 0.000 2.780 192 K HA 0.000 4.320 4.320 0.001 0.000 0.191 192 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 192 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543