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 3i8d_1_C DATA FIRST_RESID 62 DATA SEQUENCE EIIWESLSVD VGSQGNPGIV EYKGVDTKTG EVLFEREPIP IGTNNMGEFL DATA SEQUENCE AIVHGLRYLK ERNSRKPIYS NSQTAIKWVK DKKAKSTLVR NEETALIWKL DATA SEQUENCE VDEAEEWLNT HTYETPILKW QTDKWGEIKA DY 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 62 E HA 0.000 nan 4.350 nan 0.000 0.291 62 E C 0.000 176.331 176.600 -0.448 0.000 1.382 62 E CA 0.000 56.294 56.400 -0.177 0.000 0.976 62 E CB 0.000 29.631 29.700 -0.116 0.000 0.812 63 I N 0.928 121.084 120.570 -0.690 0.000 2.509 63 I HA 0.387 4.557 4.170 0.001 0.000 0.293 63 I C -0.604 175.070 176.117 -0.738 0.000 1.020 63 I CA -0.972 59.673 61.300 -1.092 0.000 1.088 63 I CB 1.842 38.674 38.000 -1.947 0.000 1.267 63 I HN 0.393 nan 8.210 nan 0.000 0.430 64 I N 5.316 125.702 120.570 -0.306 0.000 2.269 64 I HA 0.059 4.229 4.170 0.001 0.000 0.293 64 I C 0.150 176.235 176.117 -0.055 0.000 1.106 64 I CA -0.016 61.227 61.300 -0.095 0.000 1.248 64 I CB 0.361 38.388 38.000 0.043 0.000 1.444 64 I HN 0.745 nan 8.210 nan 0.000 0.497 65 W N 2.824 124.170 121.300 0.077 0.000 2.402 65 W HA -0.056 4.605 4.660 0.001 0.000 0.286 65 W C 1.191 177.758 176.519 0.079 0.000 1.221 65 W CA 0.017 57.400 57.345 0.064 0.000 1.257 65 W CB 0.156 29.621 29.460 0.008 0.000 1.120 65 W HN 0.345 nan 8.180 nan 0.000 0.551 66 E N 1.700 122.057 120.200 0.263 0.000 1.802 66 E HA 0.110 4.461 4.350 0.001 0.000 0.265 66 E C 0.046 176.738 176.600 0.153 0.000 1.168 66 E CA 0.249 56.757 56.400 0.180 0.000 1.033 66 E CB -0.235 29.546 29.700 0.134 0.000 1.095 66 E HN 0.090 nan 8.360 nan 0.000 0.436 67 S N 1.012 116.815 115.700 0.172 0.000 2.672 67 S HA 0.591 5.061 4.470 0.001 0.000 0.271 67 S C -1.036 173.646 174.600 0.137 0.000 1.171 67 S CA -1.077 57.215 58.200 0.153 0.000 0.817 67 S CB 1.442 64.780 63.200 0.229 0.000 1.150 67 S HN 0.182 nan 8.310 nan 0.000 0.478 68 L N 1.116 122.405 121.223 0.109 0.000 2.322 68 L HA 0.832 5.173 4.340 0.001 0.000 0.281 68 L C -0.752 176.154 176.870 0.059 0.000 1.014 68 L CA 0.095 54.964 54.840 0.049 0.000 0.815 68 L CB 1.873 43.965 42.059 0.055 0.000 1.247 68 L HN 0.804 nan 8.230 nan 0.000 0.421 69 S N 3.605 119.284 115.700 -0.037 0.000 2.472 69 S HA 0.778 5.248 4.470 0.001 0.000 0.303 69 S C -0.848 173.661 174.600 -0.152 0.000 1.099 69 S CA -0.554 57.607 58.200 -0.065 0.000 1.077 69 S CB 1.637 64.701 63.200 -0.227 0.000 1.031 69 S HN 0.684 nan 8.310 nan 0.000 0.487 70 V N 0.419 120.278 119.914 -0.091 0.000 2.604 70 V HA 0.842 4.962 4.120 0.001 0.000 0.305 70 V C -1.421 174.639 176.094 -0.057 0.000 1.043 70 V CA -0.789 61.452 62.300 -0.099 0.000 0.888 70 V CB 1.908 33.717 31.823 -0.023 0.000 0.995 70 V HN 0.694 nan 8.190 nan 0.000 0.429 71 D N 2.290 122.679 120.400 -0.018 0.000 2.756 71 D HA 0.576 5.216 4.640 0.001 0.000 0.226 71 D C -0.965 175.485 176.300 0.250 0.000 1.186 71 D CA -0.348 53.690 54.000 0.063 0.000 0.845 71 D CB 2.483 43.285 40.800 0.003 0.000 1.610 71 D HN 0.640 nan 8.370 nan 0.000 0.465 72 V N 0.141 120.181 119.914 0.211 0.000 2.630 72 V HA 0.827 4.947 4.120 0.001 0.000 0.305 72 V C -0.065 176.036 176.094 0.012 0.000 1.046 72 V CA -0.312 62.075 62.300 0.146 0.000 0.934 72 V CB 1.719 33.578 31.823 0.059 0.000 1.003 72 V HN 0.630 nan 8.190 nan 0.000 0.451 73 G N 3.029 111.544 108.800 -0.475 0.000 2.478 73 G HA2 0.593 4.554 3.960 0.001 0.000 0.317 73 G HA3 0.593 4.554 3.960 0.001 0.000 0.317 73 G C -0.864 173.821 174.900 -0.359 0.000 1.259 73 G CA -0.198 44.439 45.100 -0.771 0.000 0.933 73 G HN 1.064 nan 8.290 nan 0.000 0.478 74 S N 1.390 116.972 115.700 -0.196 0.000 2.605 74 S HA 0.350 4.821 4.470 0.001 0.000 0.279 74 S C 0.307 174.863 174.600 -0.073 0.000 1.166 74 S CA -0.549 57.585 58.200 -0.110 0.000 0.975 74 S CB 1.498 64.655 63.200 -0.071 0.000 1.111 74 S HN 0.795 nan 8.310 nan 0.000 0.465 75 Q N 4.795 124.559 119.800 -0.061 0.000 2.093 75 Q HA 0.344 4.684 4.340 0.001 0.000 0.234 75 Q C 1.158 177.143 176.000 -0.026 0.000 0.988 75 Q CA 0.831 56.613 55.803 -0.035 0.000 0.855 75 Q CB -1.459 27.259 28.738 -0.034 0.000 1.026 75 Q HN 0.805 nan 8.270 nan 0.000 0.506 76 G N 2.338 111.125 108.800 -0.022 0.000 2.305 76 G HA2 0.213 4.173 3.960 0.001 0.000 0.243 76 G HA3 0.213 4.173 3.960 0.001 0.000 0.243 76 G C -0.653 174.237 174.900 -0.016 0.000 1.288 76 G CA 0.158 45.249 45.100 -0.015 0.000 0.901 76 G HN 0.492 nan 8.290 nan 0.000 0.516 77 N N 2.087 120.782 118.700 -0.008 0.000 2.571 77 N HA 0.402 5.143 4.740 0.001 0.000 0.286 77 N C -2.477 173.036 175.510 0.004 0.000 1.138 77 N CA -1.212 51.834 53.050 -0.006 0.000 0.859 77 N CB 1.492 39.974 38.487 -0.010 0.000 1.414 77 N HN 0.287 nan 8.380 nan 0.000 0.529 78 P HA 0.644 nan 4.420 nan 0.000 0.272 78 P C 0.226 177.526 177.300 -0.000 0.000 1.230 78 P CA -0.221 62.882 63.100 0.006 0.000 0.788 78 P CB 1.071 32.781 31.700 0.017 0.000 0.949 79 G N -0.306 108.489 108.800 -0.007 0.000 2.399 79 G HA2 0.236 4.196 3.960 0.001 0.000 0.256 79 G HA3 0.236 4.196 3.960 0.001 0.000 0.256 79 G C -1.212 173.676 174.900 -0.020 0.000 1.236 79 G CA -0.900 44.193 45.100 -0.011 0.000 0.914 79 G HN 0.487 nan 8.290 nan 0.000 0.482 80 I N 1.183 121.736 120.570 -0.028 0.000 2.648 80 I HA 0.398 4.568 4.170 0.001 0.000 0.284 80 I C 0.527 176.609 176.117 -0.058 0.000 1.153 80 I CA -0.168 61.108 61.300 -0.039 0.000 1.426 80 I CB 1.067 39.040 38.000 -0.044 0.000 1.381 80 I HN 0.521 nan 8.210 nan 0.000 0.571 81 V N 3.359 123.239 119.914 -0.056 0.000 2.841 81 V HA 0.757 4.878 4.120 0.001 0.000 0.310 81 V C -0.744 175.301 176.094 -0.082 0.000 1.090 81 V CA -0.597 61.663 62.300 -0.067 0.000 0.930 81 V CB 1.801 33.614 31.823 -0.017 0.000 1.014 81 V HN 0.905 nan 8.190 nan 0.000 0.425 82 E N 3.666 123.778 120.200 -0.148 0.000 2.445 82 E HA 0.828 5.179 4.350 0.001 0.000 0.273 82 E C -1.697 174.868 176.600 -0.059 0.000 0.961 82 E CA -1.001 55.297 56.400 -0.169 0.000 0.807 82 E CB 2.809 32.370 29.700 -0.232 0.000 1.362 82 E HN 1.197 nan 8.360 nan 0.000 0.453 83 Y N -1.506 118.806 120.300 0.021 0.000 2.677 83 Y HA 0.643 5.193 4.550 0.000 0.000 0.334 83 Y C -1.728 174.262 175.900 0.150 0.000 1.196 83 Y CA -1.155 57.030 58.100 0.142 0.000 1.059 83 Y CB 1.340 39.855 38.460 0.090 0.000 1.315 83 Y HN 0.877 nan 8.280 nan 0.000 0.455 84 K N 0.821 121.422 120.400 0.335 0.000 2.556 84 K HA 0.846 5.167 4.320 0.001 0.000 0.274 84 K C -1.436 174.899 176.600 -0.441 0.000 0.966 84 K CA -0.989 55.234 56.287 -0.106 0.000 0.865 84 K CB 2.360 34.730 32.500 -0.218 0.000 1.444 84 K HN 1.300 nan 8.250 nan 0.000 0.433 85 G N 0.972 109.052 108.800 -1.200 0.000 2.530 85 G HA2 0.574 4.535 3.960 0.001 0.000 0.316 85 G HA3 0.574 4.535 3.960 0.001 0.000 0.316 85 G C -0.879 173.480 174.900 -0.901 0.000 1.298 85 G CA -0.681 43.613 45.100 -1.343 0.000 0.948 85 G HN 0.715 nan 8.290 nan 0.000 0.486 86 V N -0.331 119.269 119.914 -0.523 0.000 3.001 86 V HA 0.661 4.781 4.120 0.001 0.000 0.314 86 V C -0.595 175.367 176.094 -0.219 0.000 1.099 86 V CA -1.311 60.779 62.300 -0.349 0.000 0.989 86 V CB 2.211 33.859 31.823 -0.292 0.000 1.040 86 V HN 0.589 nan 8.190 nan 0.000 0.434 87 D N 2.094 122.409 120.400 -0.141 0.000 2.371 87 D HA 0.130 4.771 4.640 0.001 0.000 0.256 87 D C 1.218 177.501 176.300 -0.027 0.000 1.193 87 D CA 0.544 54.515 54.000 -0.048 0.000 0.881 87 D CB 1.792 42.580 40.800 -0.021 0.000 1.143 87 D HN 0.786 nan 8.370 nan 0.000 0.473 88 T N 3.790 118.363 114.554 0.032 0.000 2.849 88 T HA -0.178 4.173 4.350 0.001 0.000 0.270 88 T C 1.681 176.483 174.700 0.169 0.000 1.066 88 T CA 1.087 63.230 62.100 0.072 0.000 1.130 88 T CB 0.245 69.210 68.868 0.161 0.000 0.864 88 T HN 0.466 nan 8.240 nan 0.000 0.481 89 K N 0.590 121.085 120.400 0.157 0.000 2.063 89 K HA -0.050 4.270 4.320 0.001 0.000 0.204 89 K C 2.531 179.124 176.600 -0.011 0.000 1.039 89 K CA 1.493 57.836 56.287 0.093 0.000 0.957 89 K CB -0.098 32.462 32.500 0.099 0.000 0.764 89 K HN 0.413 nan 8.250 nan 0.000 0.447 90 T N -3.237 111.309 114.554 -0.013 0.000 3.067 90 T HA 0.168 4.518 4.350 0.001 0.000 0.257 90 T C 1.355 176.020 174.700 -0.058 0.000 1.105 90 T CA 0.709 62.785 62.100 -0.040 0.000 1.104 90 T CB 0.243 69.093 68.868 -0.030 0.000 0.925 90 T HN 0.448 nan 8.240 nan 0.000 0.498 91 G N 1.562 110.320 108.800 -0.069 0.000 2.168 91 G HA2 -0.319 3.642 3.960 0.001 0.000 0.263 91 G HA3 -0.319 3.642 3.960 0.001 0.000 0.263 91 G C -0.128 174.702 174.900 -0.117 0.000 0.977 91 G CA 0.380 45.417 45.100 -0.105 0.000 0.659 91 G HN 0.895 nan 8.290 nan 0.000 0.533 92 E N 0.450 120.595 120.200 -0.092 0.000 2.558 92 E HA 0.262 4.613 4.350 0.001 0.000 0.255 92 E C 0.588 177.104 176.600 -0.139 0.000 0.968 92 E CA -0.278 56.068 56.400 -0.089 0.000 0.939 92 E CB 0.426 30.095 29.700 -0.051 0.000 0.921 92 E HN 0.179 nan 8.360 nan 0.000 0.477 93 V N 7.077 126.903 119.914 -0.147 0.000 2.439 93 V HA -0.053 4.068 4.120 0.001 0.000 0.271 93 V C 0.992 176.970 176.094 -0.193 0.000 1.040 93 V CA -0.246 61.927 62.300 -0.211 0.000 1.002 93 V CB 0.980 32.690 31.823 -0.190 0.000 1.000 93 V HN 0.733 nan 8.190 nan 0.000 0.477 94 L N 5.806 126.838 121.223 -0.318 0.000 2.357 94 L HA 0.397 4.737 4.340 0.001 0.000 0.211 94 L C 0.274 177.048 176.870 -0.160 0.000 1.075 94 L CA 1.219 55.904 54.840 -0.259 0.000 0.830 94 L CB -0.560 41.234 42.059 -0.442 0.000 0.996 94 L HN 0.748 nan 8.230 nan 0.000 0.467 95 F N -2.574 117.189 119.950 -0.310 0.000 2.713 95 F HA 0.717 5.245 4.527 0.001 0.000 0.311 95 F C -0.698 174.950 175.800 -0.253 0.000 1.141 95 F CA -1.407 56.439 58.000 -0.257 0.000 0.939 95 F CB 1.537 40.325 39.000 -0.354 0.000 1.325 95 F HN -0.131 nan 8.300 nan 0.000 0.453 96 E N 1.157 121.377 120.200 0.034 0.000 2.354 96 E HA 0.509 4.859 4.350 0.001 0.000 0.283 96 E C -1.979 174.526 176.600 -0.158 0.000 0.938 96 E CA -0.954 55.390 56.400 -0.092 0.000 0.777 96 E CB 1.924 31.569 29.700 -0.093 0.000 1.222 96 E HN 0.719 nan 8.360 nan 0.000 0.423 97 R N 2.710 122.963 120.500 -0.411 0.000 2.387 97 R HA 0.238 4.579 4.340 0.001 0.000 0.314 97 R C -0.743 175.381 176.300 -0.294 0.000 0.958 97 R CA -0.592 55.219 56.100 -0.481 0.000 0.846 97 R CB 0.766 30.344 30.300 -1.205 0.000 1.147 97 R HN 0.658 nan 8.270 nan 0.000 0.447 98 E N 4.595 124.697 120.200 -0.163 0.000 2.391 98 E HA 0.303 4.654 4.350 0.001 0.000 0.255 98 E C -2.027 174.511 176.600 -0.103 0.000 1.187 98 E CA -1.838 54.502 56.400 -0.100 0.000 0.941 98 E CB 0.121 29.786 29.700 -0.058 0.000 1.010 98 E HN 0.318 nan 8.360 nan 0.000 0.458 99 P HA 0.050 nan 4.420 nan 0.000 0.267 99 P C -0.876 176.395 177.300 -0.049 0.000 1.205 99 P CA 0.428 63.484 63.100 -0.073 0.000 0.765 99 P CB 0.345 32.009 31.700 -0.060 0.000 0.828 100 I N 6.541 127.087 120.570 -0.039 0.000 2.315 100 I HA 0.184 4.354 4.170 0.001 0.000 0.291 100 I C -1.388 174.721 176.117 -0.012 0.000 1.006 100 I CA -2.263 59.029 61.300 -0.013 0.000 1.265 100 I CB 1.733 39.737 38.000 0.007 0.000 1.387 100 I HN 0.264 nan 8.210 nan 0.000 0.475 101 P HA -0.075 nan 4.420 nan 0.000 0.216 101 P C 0.002 177.301 177.300 -0.001 0.000 1.150 101 P CA 1.501 64.599 63.100 -0.004 0.000 0.843 101 P CB 0.244 31.947 31.700 0.005 0.000 0.787 102 I N -1.609 118.964 120.570 0.005 0.000 2.500 102 I HA 0.531 4.702 4.170 0.001 0.000 0.286 102 I C 0.263 176.377 176.117 -0.006 0.000 1.063 102 I CA -0.565 60.738 61.300 0.005 0.000 1.062 102 I CB 2.159 40.172 38.000 0.022 0.000 1.223 102 I HN -0.089 nan 8.210 nan 0.000 0.435 103 G N 3.234 112.023 108.800 -0.017 0.000 2.682 103 G HA2 0.700 4.660 3.960 0.001 0.000 0.303 103 G HA3 0.700 4.660 3.960 0.001 0.000 0.303 103 G C -1.029 173.851 174.900 -0.033 0.000 1.341 103 G CA -0.413 44.661 45.100 -0.042 0.000 0.784 103 G HN 0.463 nan 8.290 nan 0.000 0.497 104 T N -1.853 112.678 114.554 -0.039 0.000 2.940 104 T HA 0.394 4.744 4.350 0.001 0.000 0.288 104 T C 1.451 176.147 174.700 -0.006 0.000 1.033 104 T CA 0.012 62.104 62.100 -0.014 0.000 1.033 104 T CB 1.800 70.672 68.868 0.006 0.000 1.079 104 T HN 0.658 nan 8.240 nan 0.000 0.496 105 N N 2.557 121.248 118.700 -0.014 0.000 2.060 105 N HA -0.241 4.500 4.740 0.001 0.000 0.195 105 N C 1.100 176.593 175.510 -0.028 0.000 1.028 105 N CA 1.780 54.817 53.050 -0.022 0.000 0.861 105 N CB -1.075 37.391 38.487 -0.035 0.000 1.029 105 N HN 0.606 nan 8.380 nan 0.000 0.428 106 N N 0.497 119.165 118.700 -0.054 0.000 2.171 106 N HA 0.037 4.778 4.740 0.001 0.000 0.184 106 N C 1.888 177.438 175.510 0.067 0.000 1.021 106 N CA 0.958 53.908 53.050 -0.166 0.000 0.854 106 N CB -0.297 37.953 38.487 -0.394 0.000 0.994 106 N HN 0.365 nan 8.380 nan 0.000 0.426 107 M N 0.169 119.876 119.600 0.178 0.000 2.108 107 M HA -0.083 4.398 4.480 0.001 0.000 0.261 107 M C 2.184 178.590 176.300 0.178 0.000 1.066 107 M CA 1.724 57.142 55.300 0.196 0.000 1.107 107 M CB -0.560 32.014 32.600 -0.044 0.000 1.356 107 M HN 0.170 nan 8.290 nan 0.000 0.406 108 G N -0.405 108.456 108.800 0.102 0.000 2.402 108 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 108 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 108 G C 1.358 176.278 174.900 0.034 0.000 1.162 108 G CA 1.027 46.198 45.100 0.118 0.000 0.777 108 G HN 0.398 nan 8.290 nan 0.000 0.539 109 E N -0.123 120.096 120.200 0.031 0.000 2.152 109 E HA -0.038 4.313 4.350 0.001 0.000 0.192 109 E C 1.911 178.511 176.600 -0.000 0.000 0.983 109 E CA 0.359 56.749 56.400 -0.017 0.000 0.818 109 E CB -0.436 29.252 29.700 -0.020 0.000 0.758 109 E HN 0.346 nan 8.360 nan 0.000 0.467 110 F N 0.629 120.553 119.950 -0.043 0.000 2.134 110 F HA -0.096 4.432 4.527 0.001 0.000 0.299 110 F C 1.669 177.428 175.800 -0.068 0.000 1.097 110 F CA 1.363 59.383 58.000 0.034 0.000 1.264 110 F CB -0.198 38.962 39.000 0.266 0.000 1.001 110 F HN 0.030 nan 8.300 nan 0.000 0.479 111 L N -0.016 121.141 121.223 -0.109 0.000 2.079 111 L HA -0.219 4.121 4.340 0.001 0.000 0.210 111 L C 2.805 179.251 176.870 -0.708 0.000 1.081 111 L CA 1.199 55.831 54.840 -0.346 0.000 0.752 111 L CB -1.315 40.681 42.059 -0.105 0.000 0.896 111 L HN 0.271 nan 8.230 nan 0.000 0.433 112 A N 0.347 122.645 122.820 -0.870 0.000 1.898 112 A HA -0.154 4.166 4.320 0.001 0.000 0.216 112 A C 2.213 179.607 177.584 -0.317 0.000 1.181 112 A CA 1.404 52.934 52.037 -0.844 0.000 0.620 112 A CB -0.577 18.147 19.000 -0.459 0.000 0.819 112 A HN 0.338 nan 8.150 nan 0.000 0.442 113 I N -0.416 119.991 120.570 -0.272 0.000 2.179 113 I HA -0.207 3.963 4.170 0.001 0.000 0.242 113 I C 2.312 178.245 176.117 -0.307 0.000 1.088 113 I CA 1.188 62.369 61.300 -0.199 0.000 1.357 113 I CB -0.358 37.551 38.000 -0.151 0.000 1.051 113 I HN 0.145 nan 8.210 nan 0.000 0.409 114 V N 0.195 119.826 119.914 -0.471 0.000 2.427 114 V HA -0.323 3.797 4.120 0.001 0.000 0.248 114 V C 2.418 178.171 176.094 -0.568 0.000 1.051 114 V CA 2.152 64.122 62.300 -0.549 0.000 1.048 114 V CB -0.977 30.468 31.823 -0.631 0.000 0.666 114 V HN 0.494 nan 8.190 nan 0.000 0.456 115 H N 0.285 119.000 119.070 -0.592 0.000 2.353 115 H HA -0.120 4.436 4.556 0.001 0.000 0.300 115 H C 2.285 177.176 175.328 -0.728 0.000 1.090 115 H CA 1.469 57.109 56.048 -0.679 0.000 1.327 115 H CB -0.236 29.142 29.762 -0.640 0.000 1.383 115 H HN 0.426 nan 8.280 nan 0.000 0.508 116 G N 0.521 109.176 108.800 -0.242 0.000 2.440 116 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 116 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 116 G C 1.684 176.552 174.900 -0.053 0.000 1.154 116 G CA 0.929 46.039 45.100 0.017 0.000 0.767 116 G HN 0.349 nan 8.290 nan 0.000 0.552 117 L N -0.265 120.810 121.223 -0.246 0.000 2.046 117 L HA -0.077 4.263 4.340 0.001 0.000 0.208 117 L C 3.218 179.910 176.870 -0.297 0.000 1.077 117 L CA 1.144 55.816 54.840 -0.280 0.000 0.747 117 L CB -0.356 41.412 42.059 -0.486 0.000 0.896 117 L HN 0.173 nan 8.230 nan 0.000 0.432 118 R N -0.971 119.150 120.500 -0.631 0.000 2.091 118 R HA -0.249 4.091 4.340 0.001 0.000 0.238 118 R C 2.306 178.461 176.300 -0.241 0.000 1.136 118 R CA 2.091 57.826 56.100 -0.609 0.000 0.959 118 R CB -0.670 29.064 30.300 -0.943 0.000 0.856 118 R HN 0.345 nan 8.270 nan 0.000 0.437 119 Y N 1.270 121.398 120.300 -0.287 0.000 2.200 119 Y HA -0.121 4.430 4.550 0.001 0.000 0.290 119 Y C 1.895 177.779 175.900 -0.028 0.000 1.137 119 Y CA 1.347 59.370 58.100 -0.128 0.000 1.163 119 Y CB -0.049 38.363 38.460 -0.079 0.000 0.988 119 Y HN -0.064 nan 8.280 nan 0.000 0.518 120 L N 0.344 121.650 121.223 0.137 0.000 2.109 120 L HA -0.147 4.193 4.340 0.001 0.000 0.207 120 L C 2.574 179.450 176.870 0.011 0.000 1.086 120 L CA 1.520 56.409 54.840 0.080 0.000 0.760 120 L CB -0.484 41.669 42.059 0.156 0.000 0.910 120 L HN 0.134 nan 8.230 nan 0.000 0.437 121 K N 0.614 121.036 120.400 0.038 0.000 2.097 121 K HA -0.191 4.130 4.320 0.001 0.000 0.205 121 K C 1.875 178.491 176.600 0.027 0.000 1.050 121 K CA 1.355 57.696 56.287 0.089 0.000 0.938 121 K CB 0.086 32.712 32.500 0.211 0.000 0.718 121 K HN 0.298 nan 8.250 nan 0.000 0.442 122 E N -0.015 120.160 120.200 -0.042 0.000 2.153 122 E HA -0.159 4.191 4.350 0.001 0.000 0.194 122 E C 1.543 178.083 176.600 -0.099 0.000 0.988 122 E CA 0.985 57.342 56.400 -0.071 0.000 0.811 122 E CB 0.112 29.731 29.700 -0.135 0.000 0.746 122 E HN 0.227 nan 8.360 nan 0.000 0.466 123 R N 0.407 120.816 120.500 -0.152 0.000 2.334 123 R HA 0.101 4.441 4.340 0.001 0.000 0.220 123 R C -0.228 176.043 176.300 -0.048 0.000 0.917 123 R CA -0.012 56.010 56.100 -0.129 0.000 1.073 123 R CB -0.007 30.160 30.300 -0.223 0.000 1.056 123 R HN 0.123 nan 8.270 nan 0.000 0.506 124 N N 0.179 118.871 118.700 -0.014 0.000 2.716 124 N HA -0.218 4.522 4.740 0.001 0.000 0.250 124 N C -0.716 174.810 175.510 0.028 0.000 1.033 124 N CA 0.954 54.015 53.050 0.019 0.000 0.727 124 N CB -0.742 37.756 38.487 0.018 0.000 0.950 124 N HN 0.127 nan 8.380 nan 0.000 0.541 125 S N -0.495 115.224 115.700 0.032 0.000 2.562 125 S HA 0.350 4.820 4.470 0.001 0.000 0.275 125 S C 1.120 175.761 174.600 0.069 0.000 1.281 125 S CA -0.667 57.565 58.200 0.052 0.000 1.045 125 S CB 0.937 64.179 63.200 0.069 0.000 0.962 125 S HN 0.270 nan 8.310 nan 0.000 0.503 126 R N 2.175 122.714 120.500 0.065 0.000 2.359 126 R HA 0.169 4.509 4.340 0.001 0.000 0.231 126 R C 0.050 176.390 176.300 0.066 0.000 0.913 126 R CA -0.061 56.078 56.100 0.065 0.000 1.075 126 R CB 0.143 30.474 30.300 0.053 0.000 1.087 126 R HN 0.496 nan 8.270 nan 0.000 0.515 127 K N 2.359 122.805 120.400 0.076 0.000 2.355 127 K HA 0.119 4.439 4.320 0.001 0.000 0.270 127 K C -2.176 174.454 176.600 0.050 0.000 1.003 127 K CA -1.332 54.998 56.287 0.070 0.000 0.957 127 K CB 0.351 32.908 32.500 0.096 0.000 0.939 127 K HN -0.086 nan 8.250 nan 0.000 0.482 128 P HA 0.251 nan 4.420 nan 0.000 0.278 128 P C -0.552 176.703 177.300 -0.075 0.000 1.266 128 P CA -0.318 62.745 63.100 -0.060 0.000 0.807 128 P CB 0.744 32.337 31.700 -0.177 0.000 1.094 129 I N 0.814 121.327 120.570 -0.094 0.000 2.392 129 I HA 0.297 4.467 4.170 0.001 0.000 0.295 129 I C -0.120 175.918 176.117 -0.132 0.000 0.985 129 I CA -0.799 60.469 61.300 -0.054 0.000 1.221 129 I CB 0.804 38.800 38.000 -0.006 0.000 1.366 129 I HN 0.274 nan 8.210 nan 0.000 0.467 130 Y N 3.725 124.078 120.300 0.089 0.000 2.387 130 Y HA 0.485 5.035 4.550 0.001 0.000 0.336 130 Y C 0.366 176.325 175.900 0.098 0.000 1.067 130 Y CA -0.177 58.020 58.100 0.162 0.000 1.114 130 Y CB 2.081 40.709 38.460 0.278 0.000 1.208 130 Y HN 0.466 nan 8.280 nan 0.000 0.458 131 S N 1.467 117.359 115.700 0.320 0.000 2.549 131 S HA 0.253 4.723 4.470 0.001 0.000 0.280 131 S C -0.409 174.332 174.600 0.235 0.000 1.109 131 S CA -0.977 57.333 58.200 0.184 0.000 0.905 131 S CB 0.622 63.881 63.200 0.097 0.000 1.081 131 S HN 0.767 nan 8.310 nan 0.000 0.477 132 N N 1.825 120.628 118.700 0.171 0.000 2.276 132 N HA 0.134 4.874 4.740 0.001 0.000 0.212 132 N C -0.291 175.262 175.510 0.072 0.000 1.127 132 N CA -0.243 52.912 53.050 0.176 0.000 0.834 132 N CB 0.566 39.162 38.487 0.183 0.000 1.014 132 N HN 0.238 nan 8.380 nan 0.000 0.491 133 S N 0.214 115.936 115.700 0.037 0.000 2.520 133 S HA 0.178 4.648 4.470 0.001 0.000 0.324 133 S C 0.891 175.461 174.600 -0.050 0.000 1.069 133 S CA -0.600 57.581 58.200 -0.032 0.000 1.121 133 S CB 1.101 64.261 63.200 -0.067 0.000 0.971 133 S HN 0.221 nan 8.310 nan 0.000 0.463 134 Q N 3.693 123.459 119.800 -0.057 0.000 2.096 134 Q HA -0.129 4.211 4.340 0.001 0.000 0.208 134 Q C 1.704 177.635 176.000 -0.116 0.000 0.993 134 Q CA 2.880 58.648 55.803 -0.060 0.000 0.862 134 Q CB -0.745 27.959 28.738 -0.056 0.000 0.915 134 Q HN 0.785 nan 8.270 nan 0.000 0.416 135 T N -0.061 114.359 114.554 -0.224 0.000 2.701 135 T HA -0.098 4.253 4.350 0.001 0.000 0.263 135 T C 1.691 176.017 174.700 -0.624 0.000 1.040 135 T CA 1.513 63.330 62.100 -0.472 0.000 1.147 135 T CB -0.658 67.846 68.868 -0.606 0.000 0.865 135 T HN 0.486 nan 8.240 nan 0.000 0.426 136 A N 0.777 123.335 122.820 -0.435 0.000 1.969 136 A HA 0.027 4.348 4.320 0.001 0.000 0.218 136 A C 2.269 179.890 177.584 0.061 0.000 1.169 136 A CA 1.063 52.984 52.037 -0.193 0.000 0.635 136 A CB -0.745 18.217 19.000 -0.064 0.000 0.810 136 A HN 0.533 nan 8.150 nan 0.000 0.445 137 I N -0.615 119.967 120.570 0.020 0.000 2.252 137 I HA -0.249 3.921 4.170 0.001 0.000 0.245 137 I C 2.525 178.730 176.117 0.147 0.000 1.102 137 I CA 1.762 63.116 61.300 0.091 0.000 1.385 137 I CB -0.220 37.818 38.000 0.064 0.000 1.064 137 I HN 0.369 nan 8.210 nan 0.000 0.414 138 K N 0.439 120.900 120.400 0.101 0.000 2.026 138 K HA -0.228 4.092 4.320 0.001 0.000 0.208 138 K C 2.135 178.946 176.600 0.353 0.000 1.048 138 K CA 1.705 58.097 56.287 0.175 0.000 0.929 138 K CB -0.177 32.399 32.500 0.126 0.000 0.713 138 K HN 0.186 nan 8.250 nan 0.000 0.439 139 W N 0.787 122.169 121.300 0.137 0.000 2.338 139 W HA -0.155 4.505 4.660 0.000 0.000 0.304 139 W C 2.116 178.845 176.519 0.350 0.000 1.212 139 W CA 0.487 57.919 57.345 0.146 0.000 1.264 139 W CB -1.073 28.407 29.460 0.034 0.000 1.142 139 W HN -0.075 nan 8.180 nan 0.000 0.512 140 V N 0.611 120.922 119.914 0.662 0.000 2.295 140 V HA -0.315 3.805 4.120 0.001 0.000 0.246 140 V C 2.431 178.752 176.094 0.378 0.000 1.049 140 V CA 2.318 64.914 62.300 0.493 0.000 1.024 140 V CB -0.922 31.052 31.823 0.252 0.000 0.648 140 V HN 0.147 nan 8.190 nan 0.000 0.447 141 K N 0.101 120.685 120.400 0.306 0.000 2.044 141 K HA -0.263 4.057 4.320 0.001 0.000 0.210 141 K C 1.639 178.367 176.600 0.214 0.000 1.049 141 K CA 2.239 58.668 56.287 0.236 0.000 0.927 141 K CB -0.258 32.351 32.500 0.181 0.000 0.713 141 K HN 0.427 nan 8.250 nan 0.000 0.443 142 D N 0.542 121.079 120.400 0.229 0.000 2.347 142 D HA -0.038 4.603 4.640 0.001 0.000 0.215 142 D C -0.147 176.256 176.300 0.171 0.000 0.976 142 D CA 0.586 54.690 54.000 0.174 0.000 0.884 142 D CB 0.143 41.040 40.800 0.162 0.000 0.915 142 D HN 0.245 nan 8.370 nan 0.000 0.526 143 K N -0.635 119.918 120.400 0.255 0.000 3.071 143 K HA -0.251 4.069 4.320 0.001 0.000 0.265 143 K C -0.084 176.633 176.600 0.194 0.000 1.060 143 K CA 0.490 56.943 56.287 0.277 0.000 0.767 143 K CB -1.196 31.432 32.500 0.213 0.000 1.241 143 K HN 0.048 nan 8.250 nan 0.000 0.486 144 K N 0.333 120.798 120.400 0.108 0.000 2.616 144 K HA 0.475 4.795 4.320 0.001 0.000 0.255 144 K C -1.424 174.866 176.600 -0.517 0.000 0.995 144 K CA -0.060 56.151 56.287 -0.126 0.000 0.860 144 K CB 1.677 34.123 32.500 -0.091 0.000 1.264 144 K HN 0.166 nan 8.250 nan 0.000 0.451 145 A N 4.988 127.283 122.820 -0.876 0.000 2.527 145 A HA 0.282 4.602 4.320 0.001 0.000 0.313 145 A C -0.349 176.260 177.584 -1.625 0.000 1.410 145 A CA -0.369 50.606 52.037 -1.769 0.000 1.060 145 A CB -0.178 17.820 19.000 -1.671 0.000 1.137 145 A HN 0.680 nan 8.150 nan 0.000 0.542 146 K N 2.164 121.374 120.400 -1.983 0.000 3.006 146 K HA 0.108 4.428 4.320 0.001 0.000 0.262 146 K C 0.410 176.770 176.600 -0.399 0.000 1.289 146 K CA -0.012 55.830 56.287 -0.740 0.000 1.245 146 K CB 0.100 32.415 32.500 -0.308 0.000 1.614 146 K HN 0.584 nan 8.250 nan 0.000 0.322 147 S N 0.612 116.025 115.700 -0.478 0.000 2.564 147 S HA 0.018 4.488 4.470 0.001 0.000 0.278 147 S C 1.398 176.098 174.600 0.167 0.000 1.333 147 S CA -0.478 57.708 58.200 -0.024 0.000 1.048 147 S CB 0.816 63.896 63.200 -0.201 0.000 0.900 147 S HN 0.558 nan 8.310 nan 0.000 0.505 148 T N 3.134 117.795 114.554 0.179 0.000 3.129 148 T HA 0.153 4.504 4.350 0.001 0.000 0.251 148 T C 0.570 175.392 174.700 0.203 0.000 1.117 148 T CA -0.281 61.917 62.100 0.163 0.000 1.034 148 T CB -0.304 68.636 68.868 0.119 0.000 0.968 148 T HN 0.409 nan 8.240 nan 0.000 0.526 149 L N 3.076 124.455 121.223 0.259 0.000 2.513 149 L HA 0.308 4.649 4.340 0.001 0.000 0.272 149 L C 0.451 177.589 176.870 0.448 0.000 1.187 149 L CA -0.270 54.738 54.840 0.279 0.000 0.895 149 L CB 0.440 42.588 42.059 0.149 0.000 1.147 149 L HN 0.135 nan 8.230 nan 0.000 0.483 150 V N 7.378 127.447 119.914 0.258 0.000 2.814 150 V HA -0.008 4.113 4.120 0.001 0.000 0.307 150 V C 0.649 176.873 176.094 0.218 0.000 1.089 150 V CA 0.219 62.622 62.300 0.172 0.000 1.212 150 V CB 0.128 32.011 31.823 0.100 0.000 0.912 150 V HN 0.829 nan 8.190 nan 0.000 0.497 151 R N 5.332 125.825 120.500 -0.012 0.000 2.233 151 R HA 0.406 4.746 4.340 0.001 0.000 0.334 151 R C -0.409 175.875 176.300 -0.026 0.000 1.037 151 R CA -0.354 55.672 56.100 -0.122 0.000 0.920 151 R CB 0.469 30.501 30.300 -0.446 0.000 1.137 151 R HN 0.973 nan 8.270 nan 0.000 0.492 152 N N 0.069 118.802 118.700 0.056 0.000 3.387 152 N HA 0.066 4.806 4.740 0.001 0.000 0.322 152 N C 0.428 175.974 175.510 0.060 0.000 1.588 152 N CA -0.824 52.249 53.050 0.039 0.000 0.778 152 N CB 0.331 38.843 38.487 0.040 0.000 1.883 152 N HN 0.116 nan 8.380 nan 0.000 0.628 153 E N -0.192 120.035 120.200 0.045 0.000 2.208 153 E HA -0.087 4.264 4.350 0.001 0.000 0.193 153 E C 0.530 177.165 176.600 0.059 0.000 0.988 153 E CA 1.186 57.614 56.400 0.046 0.000 0.828 153 E CB -0.362 29.356 29.700 0.031 0.000 0.763 153 E HN 0.658 nan 8.360 nan 0.000 0.478 154 E N 0.849 121.086 120.200 0.061 0.000 2.208 154 E HA -0.071 4.279 4.350 0.001 0.000 0.193 154 E C 1.751 178.401 176.600 0.084 0.000 0.988 154 E CA 1.771 58.208 56.400 0.061 0.000 0.828 154 E CB -0.305 29.426 29.700 0.051 0.000 0.763 154 E HN 0.490 nan 8.360 nan 0.000 0.478 155 T N -2.973 111.657 114.554 0.127 0.000 3.105 155 T HA 0.452 4.803 4.350 0.001 0.000 0.253 155 T C 1.701 176.549 174.700 0.246 0.000 1.047 155 T CA 0.257 62.468 62.100 0.185 0.000 0.944 155 T CB 0.421 69.465 68.868 0.294 0.000 1.016 155 T HN 0.082 nan 8.240 nan 0.000 0.544 156 A N 1.779 124.704 122.820 0.175 0.000 1.902 156 A HA 0.095 4.415 4.320 0.001 0.000 0.217 156 A C 2.149 179.832 177.584 0.165 0.000 1.181 156 A CA 1.430 53.569 52.037 0.169 0.000 0.623 156 A CB -0.774 18.287 19.000 0.102 0.000 0.818 156 A HN 0.493 nan 8.150 nan 0.000 0.443 157 L N -0.605 120.689 121.223 0.117 0.000 2.027 157 L HA -0.063 4.277 4.340 0.001 0.000 0.206 157 L C 2.180 179.112 176.870 0.103 0.000 1.074 157 L CA 2.081 56.979 54.840 0.096 0.000 0.745 157 L CB -0.603 41.495 42.059 0.065 0.000 0.898 157 L HN 0.363 nan 8.230 nan 0.000 0.433 158 I N -1.562 119.053 120.570 0.074 0.000 2.315 158 I HA -0.253 3.917 4.170 0.001 0.000 0.248 158 I C 2.038 178.162 176.117 0.012 0.000 1.117 158 I CA 1.407 62.712 61.300 0.009 0.000 1.404 158 I CB -0.284 37.666 38.000 -0.083 0.000 1.071 158 I HN 0.350 nan 8.210 nan 0.000 0.419 159 W N 0.935 122.267 121.300 0.053 0.000 2.388 159 W HA -0.169 4.491 4.660 0.000 0.000 0.294 159 W C 2.689 179.236 176.519 0.048 0.000 1.212 159 W CA 1.250 58.618 57.345 0.038 0.000 1.271 159 W CB -0.141 29.328 29.460 0.016 0.000 1.126 159 W HN 0.001 nan 8.180 nan 0.000 0.535 160 K N 0.548 121.114 120.400 0.276 0.000 2.032 160 K HA -0.216 4.105 4.320 0.001 0.000 0.209 160 K C 1.790 178.490 176.600 0.167 0.000 1.048 160 K CA 1.594 57.993 56.287 0.186 0.000 0.927 160 K CB -0.513 32.066 32.500 0.131 0.000 0.712 160 K HN 0.183 nan 8.250 nan 0.000 0.441 161 L N 0.359 121.671 121.223 0.147 0.000 2.027 161 L HA -0.171 4.169 4.340 0.001 0.000 0.206 161 L C 2.420 179.394 176.870 0.174 0.000 1.074 161 L CA 0.795 55.714 54.840 0.131 0.000 0.745 161 L CB -0.441 41.689 42.059 0.117 0.000 0.898 161 L HN 0.036 nan 8.230 nan 0.000 0.433 162 V N -0.004 120.026 119.914 0.194 0.000 2.255 162 V HA -0.325 3.795 4.120 0.001 0.000 0.247 162 V C 2.189 178.476 176.094 0.321 0.000 1.051 162 V CA 2.077 64.541 62.300 0.273 0.000 1.018 162 V CB -0.541 31.299 31.823 0.029 0.000 0.641 162 V HN 0.437 nan 8.190 nan 0.000 0.445 163 D N -0.210 120.368 120.400 0.297 0.000 2.123 163 D HA -0.174 4.466 4.640 0.001 0.000 0.196 163 D C 2.247 178.674 176.300 0.212 0.000 0.992 163 D CA 1.436 55.583 54.000 0.245 0.000 0.833 163 D CB -0.209 40.713 40.800 0.204 0.000 0.954 163 D HN 0.570 nan 8.370 nan 0.000 0.455 164 E N 0.150 120.465 120.200 0.191 0.000 2.208 164 E HA -0.018 4.332 4.350 0.001 0.000 0.193 164 E C 2.009 178.729 176.600 0.201 0.000 0.988 164 E CA 0.639 57.142 56.400 0.171 0.000 0.828 164 E CB 0.072 29.847 29.700 0.125 0.000 0.763 164 E HN 0.186 nan 8.360 nan 0.000 0.478 165 A N 1.481 124.424 122.820 0.205 0.000 1.897 165 A HA -0.205 4.115 4.320 0.001 0.000 0.215 165 A C 1.895 179.661 177.584 0.303 0.000 1.181 165 A CA 1.187 53.324 52.037 0.166 0.000 0.620 165 A CB -0.294 18.730 19.000 0.040 0.000 0.821 165 A HN 0.129 nan 8.150 nan 0.000 0.443 166 E N -0.611 119.831 120.200 0.404 0.000 2.058 166 E HA -0.260 4.090 4.350 0.001 0.000 0.194 166 E C 2.042 178.806 176.600 0.273 0.000 0.997 166 E CA 1.448 58.070 56.400 0.370 0.000 0.801 166 E CB -0.128 29.739 29.700 0.279 0.000 0.746 166 E HN 0.689 nan 8.360 nan 0.000 0.450 167 E N 0.440 120.782 120.200 0.236 0.000 2.077 167 E HA -0.209 4.142 4.350 0.001 0.000 0.193 167 E C 1.594 178.337 176.600 0.237 0.000 0.989 167 E CA 1.258 57.773 56.400 0.191 0.000 0.800 167 E CB -0.363 29.435 29.700 0.164 0.000 0.746 167 E HN 0.368 nan 8.360 nan 0.000 0.452 168 W N 0.644 122.020 121.300 0.126 0.000 2.335 168 W HA -0.165 4.496 4.660 0.000 0.000 0.311 168 W C 1.807 178.469 176.519 0.239 0.000 1.213 168 W CA 1.989 59.422 57.345 0.146 0.000 1.274 168 W CB -0.336 29.081 29.460 -0.072 0.000 1.148 168 W HN 0.116 nan 8.180 nan 0.000 0.498 169 L N 0.270 121.751 121.223 0.430 0.000 2.079 169 L HA -0.257 4.083 4.340 0.001 0.000 0.210 169 L C 1.840 178.794 176.870 0.139 0.000 1.081 169 L CA 1.915 56.949 54.840 0.324 0.000 0.752 169 L CB -1.054 41.229 42.059 0.373 0.000 0.896 169 L HN 0.072 nan 8.230 nan 0.000 0.433 170 N N -1.230 117.543 118.700 0.122 0.000 2.512 170 N HA -0.106 4.634 4.740 0.001 0.000 0.183 170 N C 1.110 176.591 175.510 -0.048 0.000 1.073 170 N CA 1.297 54.375 53.050 0.048 0.000 0.911 170 N CB 0.194 38.716 38.487 0.058 0.000 0.964 170 N HN 0.405 nan 8.380 nan 0.000 0.447 171 T N -3.620 110.864 114.554 -0.118 0.000 3.091 171 T HA 0.229 4.580 4.350 0.001 0.000 0.277 171 T C -0.308 173.968 174.700 -0.707 0.000 0.996 171 T CA -0.332 61.577 62.100 -0.319 0.000 0.897 171 T CB 0.011 68.716 68.868 -0.272 0.000 1.109 171 T HN 0.022 nan 8.240 nan 0.000 0.534 172 H N 1.430 120.212 119.070 -0.480 0.000 2.768 172 H HA 0.635 5.192 4.556 0.001 0.000 0.371 172 H C -0.110 175.039 175.328 -0.298 0.000 1.151 172 H CA -0.620 55.099 56.048 -0.549 0.000 1.165 172 H CB 1.876 30.882 29.762 -1.261 0.000 1.722 172 H HN 0.250 nan 8.280 nan 0.000 0.543 173 T N -0.451 114.057 114.554 -0.076 0.000 2.945 173 T HA 0.662 5.012 4.350 0.001 0.000 0.286 173 T C -0.960 173.811 174.700 0.118 0.000 1.025 173 T CA -0.835 61.235 62.100 -0.051 0.000 1.039 173 T CB 1.127 69.941 68.868 -0.090 0.000 1.068 173 T HN 0.650 nan 8.240 nan 0.000 0.497 174 Y N -1.478 118.849 120.300 0.045 0.000 2.592 174 Y HA 0.714 5.264 4.550 0.001 0.000 0.334 174 Y C -0.225 175.717 175.900 0.071 0.000 1.136 174 Y CA -1.234 56.923 58.100 0.096 0.000 1.042 174 Y CB 1.183 39.756 38.460 0.188 0.000 1.325 174 Y HN 0.477 nan 8.280 nan 0.000 0.457 175 E N 0.354 120.681 120.200 0.211 0.000 2.526 175 E HA 0.116 4.466 4.350 0.001 0.000 0.208 175 E C -0.359 176.350 176.600 0.182 0.000 0.997 175 E CA 0.068 56.527 56.400 0.099 0.000 0.961 175 E CB 0.624 30.362 29.700 0.064 0.000 1.030 175 E HN 0.787 nan 8.360 nan 0.000 0.483 176 T N 4.316 119.069 114.554 0.332 0.000 2.822 176 T HA 0.072 4.423 4.350 0.001 0.000 0.288 176 T C -2.382 172.445 174.700 0.212 0.000 0.991 176 T CA -0.547 61.693 62.100 0.233 0.000 1.176 176 T CB 0.361 69.349 68.868 0.200 0.000 0.951 176 T HN -0.088 nan 8.240 nan 0.000 0.526 177 P HA 0.306 nan 4.420 nan 0.000 0.276 177 P C -0.436 176.882 177.300 0.030 0.000 1.230 177 P CA -0.301 62.836 63.100 0.061 0.000 0.776 177 P CB 0.441 32.141 31.700 -0.000 0.000 0.888 178 I N 4.097 124.702 120.570 0.058 0.000 2.328 178 I HA 0.277 4.447 4.170 0.001 0.000 0.287 178 I C -0.077 176.048 176.117 0.013 0.000 1.012 178 I CA -0.382 60.936 61.300 0.031 0.000 1.195 178 I CB 0.477 38.527 38.000 0.084 0.000 1.350 178 I HN 0.077 nan 8.210 nan 0.000 0.464 179 L N 5.455 126.643 121.223 -0.058 0.000 2.331 179 L HA 0.505 4.845 4.340 0.001 0.000 0.275 179 L C -0.073 176.914 176.870 0.195 0.000 1.022 179 L CA -1.070 53.763 54.840 -0.012 0.000 0.812 179 L CB 1.705 43.588 42.059 -0.293 0.000 1.257 179 L HN 0.398 nan 8.230 nan 0.000 0.435 180 K N 2.322 122.855 120.400 0.221 0.000 2.258 180 K HA 0.111 4.431 4.320 0.001 0.000 0.284 180 K C -0.873 175.932 176.600 0.342 0.000 1.051 180 K CA -0.227 56.193 56.287 0.222 0.000 0.923 180 K CB 0.644 33.185 32.500 0.069 0.000 1.046 180 K HN 0.478 nan 8.250 nan 0.000 0.474 181 W N 6.217 127.641 121.300 0.206 0.000 2.311 181 W HA 0.174 4.835 4.660 0.000 0.000 0.310 181 W C -0.916 175.478 176.519 -0.208 0.000 1.274 181 W CA -0.363 57.048 57.345 0.110 0.000 1.215 181 W CB 0.783 30.303 29.460 0.099 0.000 1.227 181 W HN 0.593 nan 8.180 nan 0.000 0.523 182 Q N 4.526 123.526 119.800 -1.333 0.000 2.673 182 Q HA 0.052 4.393 4.340 0.001 0.000 0.224 182 Q C 1.274 176.678 176.000 -0.992 0.000 1.226 182 Q CA -0.116 54.936 55.803 -1.251 0.000 1.019 182 Q CB 1.000 28.620 28.738 -1.862 0.000 1.312 182 Q HN 0.453 nan 8.270 nan 0.000 0.566 183 T N 1.109 115.450 114.554 -0.355 0.000 2.759 183 T HA -0.174 4.176 4.350 0.001 0.000 0.269 183 T C 1.404 176.037 174.700 -0.112 0.000 1.042 183 T CA 1.805 63.894 62.100 -0.019 0.000 1.140 183 T CB -0.071 68.860 68.868 0.105 0.000 0.864 183 T HN 0.679 nan 8.240 nan 0.000 0.455 184 D N 1.258 121.539 120.400 -0.199 0.000 2.310 184 D HA -0.090 4.551 4.640 0.001 0.000 0.212 184 D C 1.616 177.814 176.300 -0.169 0.000 0.965 184 D CA 0.928 54.841 54.000 -0.146 0.000 0.879 184 D CB -0.158 40.557 40.800 -0.142 0.000 0.921 184 D HN 0.343 nan 8.370 nan 0.000 0.510 185 K N -1.188 119.015 120.400 -0.328 0.000 2.313 185 K HA 0.094 4.414 4.320 0.001 0.000 0.197 185 K C 0.880 177.513 176.600 0.054 0.000 1.061 185 K CA 0.072 56.221 56.287 -0.231 0.000 0.980 185 K CB 0.376 32.594 32.500 -0.470 0.000 0.888 185 K HN 0.107 nan 8.250 nan 0.000 0.502 186 W N 1.352 122.527 121.300 -0.209 0.000 3.005 186 W HA 0.364 5.024 4.660 0.001 0.000 0.374 186 W C 0.648 177.236 176.519 0.115 0.000 1.076 186 W CA 0.066 57.298 57.345 -0.189 0.000 1.794 186 W CB -0.243 28.759 29.460 -0.762 0.000 1.113 186 W HN 0.201 nan 8.180 nan 0.000 0.584 187 G N 1.874 110.861 108.800 0.312 0.000 2.693 187 G HA2 -0.228 3.732 3.960 0.001 0.000 0.226 187 G HA3 -0.228 3.732 3.960 0.001 0.000 0.226 187 G C 0.051 175.225 174.900 0.457 0.000 1.354 187 G CA -0.622 44.663 45.100 0.308 0.000 0.873 187 G HN 0.030 nan 8.290 nan 0.000 0.562 188 E N -0.272 120.101 120.200 0.289 0.000 2.366 188 E HA 0.430 4.780 4.350 0.001 0.000 0.266 188 E C 0.867 177.501 176.600 0.056 0.000 1.051 188 E CA -0.714 55.799 56.400 0.188 0.000 0.884 188 E CB 1.600 31.333 29.700 0.054 0.000 1.006 188 E HN 0.737 nan 8.360 nan 0.000 0.417 189 I N 1.193 121.611 120.570 -0.254 0.000 2.872 189 I HA -0.147 4.023 4.170 0.001 0.000 0.291 189 I C 0.680 176.490 176.117 -0.512 0.000 1.216 189 I CA 0.066 60.833 61.300 -0.889 0.000 1.424 189 I CB 0.408 37.962 38.000 -0.743 0.000 1.351 189 I HN 0.385 nan 8.210 nan 0.000 0.592 190 K N 6.223 126.259 120.400 -0.606 0.000 2.491 190 K HA 0.145 4.466 4.320 0.001 0.000 0.279 190 K C 0.470 176.891 176.600 -0.298 0.000 1.026 190 K CA 1.132 57.215 56.287 -0.339 0.000 1.070 190 K CB 0.140 32.465 32.500 -0.291 0.000 0.887 190 K HN 0.784 nan 8.250 nan 0.000 0.481 191 A N 3.091 125.769 122.820 -0.236 0.000 2.860 191 A HA -0.207 4.113 4.320 0.001 0.000 0.267 191 A C 0.167 177.573 177.584 -0.297 0.000 1.421 191 A CA 0.873 52.758 52.037 -0.254 0.000 0.831 191 A CB -2.285 16.537 19.000 -0.296 0.000 1.041 191 A HN 0.878 nan 8.150 nan 0.000 0.623 192 D N -0.859 119.414 120.400 -0.212 0.000 2.548 192 D HA 0.191 4.832 4.640 0.001 0.000 0.231 192 D C 0.576 176.816 176.300 -0.101 0.000 1.142 192 D CA 0.697 54.615 54.000 -0.136 0.000 0.866 192 D CB 0.191 40.947 40.800 -0.073 0.000 1.190 192 D HN 0.420 nan 8.370 nan 0.000 0.469 193 Y N 0.000 120.265 120.300 -0.059 0.000 2.660 193 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 193 Y CA 0.000 58.072 58.100 -0.046 0.000 1.940 193 Y CB 0.000 38.437 38.460 -0.038 0.000 1.050 193 Y HN 0.000 nan 8.280 nan 0.000 0.758