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 2pn8_1_I DATA FIRST_RESID 79 DATA SEQUENCE YFQSMPAPYW EGTAVIDGEF KELKLTDYRG KYLVFFFYPL DFTFVCPTEI DATA SEQUENCE IAFGDRLEEF RSINTEVVAC SVDSQFTHLA WINTPRRQGG LGPIRIPLLS DATA SEQUENCE DLTHQISKDY GVYLEDSGHT LRGLFIIDDK GILRQITLND LPVGRSVDET DATA SEQUENCE LRLVQAFQYT DKHGEVCPAG WKPGSETIIP DPAGKLKYFD 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 79 Y HA 0.000 nan 4.550 nan 0.000 0.201 79 Y C 0.000 175.673 175.900 -0.379 0.000 1.272 79 Y CA 0.000 58.041 58.100 -0.098 0.000 1.940 79 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 80 F N 1.509 121.469 119.950 0.016 0.000 2.629 80 F HA 0.708 5.236 4.527 0.002 0.000 0.316 80 F C 0.006 175.818 175.800 0.020 0.000 1.081 80 F CA -1.491 56.519 58.000 0.016 0.000 0.954 80 F CB 2.510 41.516 39.000 0.010 0.000 1.337 80 F HN 0.781 nan 8.300 nan 0.000 0.474 81 Q N -0.674 119.252 119.800 0.208 0.000 2.260 81 Q HA 0.588 4.929 4.340 0.002 0.000 0.242 81 Q C -0.329 175.737 176.000 0.111 0.000 0.932 81 Q CA -0.563 55.318 55.803 0.130 0.000 0.891 81 Q CB 1.385 30.182 28.738 0.097 0.000 1.222 81 Q HN 0.668 nan 8.270 nan 0.000 0.453 82 S N 0.785 116.531 115.700 0.077 0.000 3.783 82 S HA -0.135 4.336 4.470 0.002 0.000 0.360 82 S C -0.155 174.465 174.600 0.033 0.000 1.006 82 S CA 0.945 59.171 58.200 0.044 0.000 1.115 82 S CB -1.951 61.272 63.200 0.038 0.000 0.893 82 S HN 0.709 nan 8.310 nan 0.000 0.475 83 M N -0.578 119.049 119.600 0.045 0.000 2.277 83 M HA 0.535 5.016 4.480 0.002 0.000 0.350 83 M C -2.715 173.586 176.300 0.002 0.000 1.180 83 M CA -2.186 53.130 55.300 0.026 0.000 1.103 83 M CB -0.130 32.503 32.600 0.055 0.000 1.577 83 M HN -0.177 nan 8.290 nan 0.000 0.459 84 P HA 0.140 nan 4.420 nan 0.000 0.268 84 P C -0.574 176.709 177.300 -0.028 0.000 1.205 84 P CA -0.074 63.011 63.100 -0.025 0.000 0.771 84 P CB 0.408 32.088 31.700 -0.033 0.000 0.858 85 A N 5.405 128.218 122.820 -0.012 0.000 2.546 85 A HA 0.264 4.585 4.320 0.002 0.000 0.243 85 A C -1.926 175.629 177.584 -0.049 0.000 1.063 85 A CA -0.786 51.245 52.037 -0.011 0.000 0.757 85 A CB -1.365 17.701 19.000 0.110 0.000 0.991 85 A HN 0.421 nan 8.150 nan 0.000 0.503 86 P HA 0.021 nan 4.420 nan 0.000 0.266 86 P C -0.380 177.001 177.300 0.136 0.000 1.195 86 P CA 0.287 63.332 63.100 -0.091 0.000 0.768 86 P CB 0.143 31.665 31.700 -0.296 0.000 0.838 87 Y N 4.626 124.926 120.300 0.001 0.000 2.597 87 Y HA 0.208 4.760 4.550 0.003 0.000 0.336 87 Y C -0.004 175.969 175.900 0.121 0.000 1.216 87 Y CA 0.389 58.460 58.100 -0.048 0.000 1.463 87 Y CB 0.259 38.673 38.460 -0.076 0.000 1.303 87 Y HN 0.411 nan 8.280 nan 0.000 0.576 88 W N 5.774 126.597 121.300 -0.794 0.000 3.107 88 W HA 0.599 5.261 4.660 0.004 0.000 0.331 88 W C -1.870 174.116 176.519 -0.888 0.000 1.204 88 W CA -0.991 55.980 57.345 -0.624 0.000 1.184 88 W CB 1.156 30.423 29.460 -0.321 0.000 1.421 88 W HN 0.709 nan 8.180 nan 0.000 0.544 89 E N 1.507 121.678 120.200 -0.049 0.000 2.390 89 E HA 0.805 5.156 4.350 0.002 0.000 0.277 89 E C -0.684 176.023 176.600 0.179 0.000 0.939 89 E CA -0.904 55.530 56.400 0.058 0.000 0.769 89 E CB 2.283 31.990 29.700 0.012 0.000 1.251 89 E HN 0.880 nan 8.360 nan 0.000 0.450 90 G N 0.503 109.408 108.800 0.174 0.000 2.342 90 G HA2 0.350 4.312 3.960 0.002 0.000 0.297 90 G HA3 0.350 4.312 3.960 0.002 0.000 0.297 90 G C -1.275 173.667 174.900 0.070 0.000 1.313 90 G CA -0.702 44.454 45.100 0.093 0.000 0.830 90 G HN 0.424 nan 8.290 nan 0.000 0.506 91 T N 0.896 115.454 114.554 0.006 0.000 2.780 91 T HA 0.650 5.002 4.350 0.002 0.000 0.294 91 T C 0.384 175.083 174.700 -0.003 0.000 0.949 91 T CA 0.650 62.736 62.100 -0.023 0.000 1.074 91 T CB 1.135 69.920 68.868 -0.138 0.000 0.910 91 T HN 1.208 nan 8.240 nan 0.000 0.501 92 A N 3.054 125.909 122.820 0.058 0.000 2.356 92 A HA 0.768 5.089 4.320 0.002 0.000 0.323 92 A C -0.391 177.284 177.584 0.152 0.000 1.119 92 A CA -0.743 51.350 52.037 0.093 0.000 0.790 92 A CB 1.170 20.225 19.000 0.092 0.000 1.273 92 A HN 0.649 nan 8.150 nan 0.000 0.452 93 V N 2.299 122.319 119.914 0.177 0.000 2.406 93 V HA 0.402 4.523 4.120 0.002 0.000 0.272 93 V C -0.358 175.796 176.094 0.100 0.000 1.043 93 V CA 0.174 62.598 62.300 0.207 0.000 0.915 93 V CB 0.359 32.324 31.823 0.236 0.000 0.988 93 V HN 0.618 nan 8.190 nan 0.000 0.466 94 I N 3.664 124.284 120.570 0.082 0.000 2.512 94 I HA 0.359 4.530 4.170 0.002 0.000 0.287 94 I C 0.009 176.141 176.117 0.024 0.000 1.069 94 I CA -0.550 60.779 61.300 0.049 0.000 1.056 94 I CB 1.753 39.788 38.000 0.059 0.000 1.229 94 I HN 0.647 nan 8.210 nan 0.000 0.429 95 D N 5.358 125.765 120.400 0.012 0.000 2.686 95 D HA -0.202 4.439 4.640 0.002 0.000 0.235 95 D C 1.141 177.431 176.300 -0.017 0.000 1.160 95 D CA 1.728 55.727 54.000 -0.002 0.000 0.645 95 D CB -0.652 40.148 40.800 0.000 0.000 1.039 95 D HN 1.131 nan 8.370 nan 0.000 0.423 96 G N -0.418 108.373 108.800 -0.016 0.000 2.168 96 G HA2 -0.328 3.634 3.960 0.002 0.000 0.263 96 G HA3 -0.328 3.634 3.960 0.002 0.000 0.263 96 G C 0.154 174.981 174.900 -0.121 0.000 0.977 96 G CA 0.722 45.795 45.100 -0.045 0.000 0.659 96 G HN 0.599 nan 8.290 nan 0.000 0.533 97 E N -0.971 119.172 120.200 -0.096 0.000 2.299 97 E HA 0.646 4.997 4.350 0.002 0.000 0.265 97 E C -0.769 175.814 176.600 -0.029 0.000 0.911 97 E CA -1.141 55.155 56.400 -0.172 0.000 0.789 97 E CB 1.071 30.719 29.700 -0.087 0.000 1.246 97 E HN 0.018 nan 8.360 nan 0.000 0.427 98 F N 1.759 121.692 119.950 -0.028 0.000 2.420 98 F HA 0.372 4.900 4.527 0.003 0.000 0.352 98 F C 0.409 176.197 175.800 -0.019 0.000 1.108 98 F CA -0.632 57.341 58.000 -0.046 0.000 1.162 98 F CB 0.425 39.367 39.000 -0.097 0.000 1.118 98 F HN -0.020 nan 8.300 nan 0.000 0.510 99 K N 2.118 122.626 120.400 0.179 0.000 2.469 99 K HA 0.305 4.627 4.320 0.002 0.000 0.254 99 K C -0.588 176.065 176.600 0.088 0.000 0.939 99 K CA -0.903 55.447 56.287 0.105 0.000 0.812 99 K CB 2.397 34.944 32.500 0.078 0.000 1.301 99 K HN 0.403 nan 8.250 nan 0.000 0.433 100 E N 1.641 121.881 120.200 0.067 0.000 2.338 100 E HA 0.243 4.595 4.350 0.002 0.000 0.272 100 E C -0.474 176.168 176.600 0.070 0.000 1.029 100 E CA -0.557 55.881 56.400 0.063 0.000 0.872 100 E CB 0.776 30.505 29.700 0.048 0.000 1.015 100 E HN 0.271 nan 8.360 nan 0.000 0.417 101 L N 2.566 123.855 121.223 0.111 0.000 2.401 101 L HA 0.426 4.768 4.340 0.002 0.000 0.266 101 L C -0.994 175.943 176.870 0.111 0.000 0.991 101 L CA -0.411 54.519 54.840 0.149 0.000 0.818 101 L CB 1.645 43.877 42.059 0.289 0.000 1.321 101 L HN 0.349 nan 8.230 nan 0.000 0.413 102 K N 3.271 123.590 120.400 -0.134 0.000 2.426 102 K HA 0.346 4.668 4.320 0.002 0.000 0.251 102 K C 0.123 176.128 176.600 -0.991 0.000 0.941 102 K CA -0.862 55.108 56.287 -0.528 0.000 0.808 102 K CB 2.339 34.697 32.500 -0.238 0.000 1.265 102 K HN 0.489 nan 8.250 nan 0.000 0.432 103 L N 2.020 122.181 121.223 -1.770 0.000 2.079 103 L HA -0.179 4.162 4.340 0.002 0.000 0.210 103 L C 1.984 178.551 176.870 -0.505 0.000 1.081 103 L CA 2.421 56.383 54.840 -1.464 0.000 0.752 103 L CB -0.739 40.374 42.059 -1.576 0.000 0.896 103 L HN 0.957 nan 8.230 nan 0.000 0.433 104 T N -4.436 109.917 114.554 -0.335 0.000 3.007 104 T HA -0.130 4.221 4.350 0.002 0.000 0.270 104 T C 1.482 176.084 174.700 -0.164 0.000 1.107 104 T CA 0.985 63.002 62.100 -0.138 0.000 1.118 104 T CB -0.687 68.169 68.868 -0.020 0.000 0.889 104 T HN 0.335 nan 8.240 nan 0.000 0.506 105 D N 0.744 120.991 120.400 -0.256 0.000 2.263 105 D HA -0.047 4.594 4.640 0.002 0.000 0.208 105 D C 0.789 176.789 176.300 -0.501 0.000 0.971 105 D CA 0.957 54.735 54.000 -0.371 0.000 0.867 105 D CB -0.267 40.244 40.800 -0.482 0.000 0.929 105 D HN 0.591 nan 8.370 nan 0.000 0.492 106 Y N 0.110 120.328 120.300 -0.136 0.000 2.457 106 Y HA 0.157 4.708 4.550 0.003 0.000 0.263 106 Y C 0.821 176.682 175.900 -0.064 0.000 1.164 106 Y CA -0.433 57.621 58.100 -0.077 0.000 1.274 106 Y CB 0.257 38.674 38.460 -0.072 0.000 1.097 106 Y HN -0.347 nan 8.280 nan 0.000 0.523 107 R N 0.706 121.208 120.500 0.003 0.000 2.585 107 R HA 0.152 4.493 4.340 0.002 0.000 0.275 107 R C 1.285 177.589 176.300 0.008 0.000 1.018 107 R CA 0.926 57.021 56.100 -0.008 0.000 1.072 107 R CB -0.123 30.154 30.300 -0.038 0.000 0.953 107 R HN 0.617 nan 8.270 nan 0.000 0.419 108 G N 1.758 110.571 108.800 0.022 0.000 2.213 108 G HA2 -0.264 3.698 3.960 0.002 0.000 0.236 108 G HA3 -0.264 3.698 3.960 0.002 0.000 0.236 108 G C -0.048 174.907 174.900 0.093 0.000 0.991 108 G CA 0.130 45.256 45.100 0.044 0.000 0.629 108 G HN 0.487 nan 8.290 nan 0.000 0.517 109 K N -0.613 119.859 120.400 0.121 0.000 2.435 109 K HA 0.575 4.897 4.320 0.002 0.000 0.251 109 K C -0.860 175.867 176.600 0.211 0.000 0.954 109 K CA -1.057 55.351 56.287 0.202 0.000 0.820 109 K CB 1.733 34.369 32.500 0.226 0.000 1.292 109 K HN 0.019 nan 8.250 nan 0.000 0.436 110 Y N 1.210 121.588 120.300 0.130 0.000 2.480 110 Y HA 0.126 4.677 4.550 0.002 0.000 0.338 110 Y C -0.063 175.911 175.900 0.122 0.000 1.220 110 Y CA 0.175 58.354 58.100 0.131 0.000 1.430 110 Y CB 0.444 39.001 38.460 0.162 0.000 1.311 110 Y HN 0.297 nan 8.280 nan 0.000 0.575 111 L N 3.600 124.916 121.223 0.156 0.000 2.406 111 L HA 0.542 4.883 4.340 0.002 0.000 0.272 111 L C -1.470 175.465 176.870 0.108 0.000 0.980 111 L CA -0.743 54.126 54.840 0.049 0.000 0.831 111 L CB 1.588 43.591 42.059 -0.092 0.000 1.253 111 L HN 0.316 nan 8.230 nan 0.000 0.406 112 V N 5.968 125.911 119.914 0.049 0.000 2.368 112 V HA 0.285 4.406 4.120 0.002 0.000 0.266 112 V C -0.564 175.545 176.094 0.026 0.000 1.045 112 V CA -0.160 62.156 62.300 0.026 0.000 0.899 112 V CB 0.560 32.273 31.823 -0.184 0.000 1.006 112 V HN 0.604 nan 8.190 nan 0.000 0.470 113 F N 8.888 128.814 119.950 -0.041 0.000 2.403 113 F HA 0.733 5.261 4.527 0.003 0.000 0.355 113 F C -0.657 175.113 175.800 -0.049 0.000 1.119 113 F CA -2.002 55.891 58.000 -0.179 0.000 1.007 113 F CB 1.038 39.944 39.000 -0.157 0.000 1.194 113 F HN 0.438 nan 8.300 nan 0.000 0.443 114 F N 4.746 124.261 119.950 -0.726 0.000 2.551 114 F HA 0.776 5.304 4.527 0.002 0.000 0.316 114 F C -1.969 173.389 175.800 -0.736 0.000 1.089 114 F CA -1.692 55.978 58.000 -0.550 0.000 0.915 114 F CB 0.910 39.725 39.000 -0.308 0.000 1.186 114 F HN 0.183 nan 8.300 nan 0.000 0.456 115 F N 2.980 122.790 119.950 -0.233 0.000 2.397 115 F HA 0.554 5.082 4.527 0.003 0.000 0.331 115 F C -0.433 175.440 175.800 0.120 0.000 1.090 115 F CA -0.794 57.065 58.000 -0.235 0.000 1.065 115 F CB 1.368 40.257 39.000 -0.186 0.000 1.184 115 F HN 0.603 nan 8.300 nan 0.000 0.499 116 Y N 0.903 121.298 120.300 0.158 0.000 2.477 116 Y HA 0.565 5.116 4.550 0.002 0.000 0.347 116 Y C -2.683 173.283 175.900 0.110 0.000 0.981 116 Y CA -3.211 54.995 58.100 0.177 0.000 1.033 116 Y CB 0.826 39.410 38.460 0.206 0.000 1.245 116 Y HN 0.224 nan 8.280 nan 0.000 0.455 117 P HA -0.130 nan 4.420 nan 0.000 0.213 117 P C -0.640 176.532 177.300 -0.213 0.000 1.176 117 P CA 1.810 64.864 63.100 -0.077 0.000 0.919 117 P CB 0.341 31.918 31.700 -0.204 0.000 0.791 118 L N -2.378 118.782 121.223 -0.104 0.000 2.549 118 L HA 0.286 4.628 4.340 0.002 0.000 0.259 118 L C -0.877 175.868 176.870 -0.209 0.000 0.934 118 L CA -1.131 53.603 54.840 -0.176 0.000 0.865 118 L CB 2.207 44.092 42.059 -0.291 0.000 1.352 118 L HN -0.243 nan 8.230 nan 0.000 0.410 119 D N 1.704 121.894 120.400 -0.351 0.000 2.419 119 D HA 0.211 4.852 4.640 0.002 0.000 0.236 119 D C 0.295 175.977 176.300 -1.031 0.000 1.165 119 D CA 0.656 53.917 54.000 -1.231 0.000 0.882 119 D CB 0.266 40.591 40.800 -0.792 0.000 1.201 119 D HN 0.388 nan 8.370 nan 0.000 0.443 120 F N -1.993 116.943 119.950 -1.690 0.000 3.018 120 F HA -0.288 4.241 4.527 0.003 0.000 0.287 120 F C 1.321 176.811 175.800 -0.517 0.000 0.813 120 F CA 0.954 58.519 58.000 -0.725 0.000 1.209 120 F CB -2.279 36.440 39.000 -0.467 0.000 1.321 120 F HN 0.411 nan 8.300 nan 0.000 0.477 121 T N -3.794 110.473 114.554 -0.479 0.000 2.766 121 T HA 0.736 5.087 4.350 0.002 0.000 0.245 121 T C 0.860 175.181 174.700 -0.631 0.000 1.045 121 T CA 0.320 61.858 62.100 -0.937 0.000 1.038 121 T CB 0.672 69.073 68.868 -0.780 0.000 2.089 121 T HN -0.121 nan 8.240 nan 0.000 0.546 122 F N -0.763 119.256 119.950 0.115 0.000 2.495 122 F HA 0.407 4.934 4.527 0.000 0.000 0.271 122 F C 2.594 178.454 175.800 0.100 0.000 0.889 122 F CA -0.309 57.754 58.000 0.105 0.000 1.129 122 F CB -0.906 38.136 39.000 0.071 0.000 1.169 122 F HN 0.218 nan 8.300 nan 0.000 0.781 123 V N -0.110 119.965 119.914 0.268 0.000 2.427 123 V HA -0.244 3.878 4.120 0.002 0.000 0.248 123 V C 2.338 178.514 176.094 0.137 0.000 1.051 123 V CA 1.598 63.998 62.300 0.168 0.000 1.048 123 V CB -0.893 31.017 31.823 0.145 0.000 0.666 123 V HN 0.561 nan 8.190 nan 0.000 0.456 124 C N 0.699 120.095 119.300 0.161 0.000 2.367 124 C HA -0.135 4.326 4.460 0.002 0.000 0.276 124 C C 0.822 175.863 174.990 0.085 0.000 1.195 124 C CA 1.753 60.870 59.018 0.165 0.000 1.756 124 C CB -2.300 25.597 27.740 0.261 0.000 2.046 124 C HN 0.506 nan 8.230 nan 0.000 0.453 125 P HA -0.120 nan 4.420 nan 0.000 0.218 125 P C 1.518 178.756 177.300 -0.104 0.000 1.149 125 P CA 2.873 65.910 63.100 -0.105 0.000 0.817 125 P CB -0.528 31.148 31.700 -0.041 0.000 0.785 126 T N -2.136 112.411 114.554 -0.012 0.000 2.788 126 T HA -0.142 4.209 4.350 0.002 0.000 0.268 126 T C 1.786 176.462 174.700 -0.039 0.000 1.044 126 T CA 1.178 63.264 62.100 -0.023 0.000 1.139 126 T CB -0.824 68.049 68.868 0.008 0.000 0.867 126 T HN 0.208 nan 8.240 nan 0.000 0.454 127 E N 0.762 120.956 120.200 -0.009 0.000 2.046 127 E HA 0.056 4.407 4.350 0.002 0.000 0.190 127 E C 2.246 178.908 176.600 0.102 0.000 0.982 127 E CA 1.133 57.535 56.400 0.003 0.000 0.800 127 E CB -0.255 29.460 29.700 0.026 0.000 0.756 127 E HN 0.537 nan 8.360 nan 0.000 0.449 128 I N 1.091 121.705 120.570 0.074 0.000 2.179 128 I HA -0.270 3.902 4.170 0.002 0.000 0.242 128 I C 2.373 178.504 176.117 0.025 0.000 1.088 128 I CA 1.088 62.442 61.300 0.091 0.000 1.357 128 I CB -0.182 37.678 38.000 -0.233 0.000 1.051 128 I HN 0.088 nan 8.210 nan 0.000 0.409 129 I N 0.658 121.179 120.570 -0.082 0.000 2.286 129 I HA -0.292 3.880 4.170 0.002 0.000 0.248 129 I C 2.764 178.857 176.117 -0.039 0.000 1.115 129 I CA 1.304 62.553 61.300 -0.085 0.000 1.392 129 I CB -0.433 37.495 38.000 -0.121 0.000 1.065 129 I HN 0.199 nan 8.210 nan 0.000 0.418 130 A N 0.651 123.436 122.820 -0.059 0.000 1.902 130 A HA -0.193 4.128 4.320 0.002 0.000 0.217 130 A C 2.069 179.579 177.584 -0.124 0.000 1.181 130 A CA 1.508 53.467 52.037 -0.129 0.000 0.623 130 A CB -0.899 17.960 19.000 -0.234 0.000 0.818 130 A HN 0.307 nan 8.150 nan 0.000 0.443 131 F N 0.302 120.235 119.950 -0.027 0.000 2.113 131 F HA 0.012 4.540 4.527 0.002 0.000 0.297 131 F C 2.685 178.506 175.800 0.035 0.000 1.103 131 F CA 1.191 59.191 58.000 -0.000 0.000 1.248 131 F CB -0.920 38.040 39.000 -0.067 0.000 0.999 131 F HN 0.275 nan 8.300 nan 0.000 0.475 132 G N -0.503 108.409 108.800 0.186 0.000 2.418 132 G HA2 -0.237 3.724 3.960 0.002 0.000 0.217 132 G HA3 -0.237 3.724 3.960 0.002 0.000 0.217 132 G C 1.229 176.176 174.900 0.079 0.000 1.158 132 G CA 1.199 46.358 45.100 0.099 0.000 0.771 132 G HN 0.222 nan 8.290 nan 0.000 0.545 133 D N -0.007 120.422 120.400 0.048 0.000 2.312 133 D HA 0.030 4.672 4.640 0.002 0.000 0.211 133 D C 2.134 178.466 176.300 0.053 0.000 0.964 133 D CA 0.436 54.453 54.000 0.029 0.000 0.877 133 D CB 0.037 40.834 40.800 -0.006 0.000 0.924 133 D HN 0.282 nan 8.370 nan 0.000 0.515 134 R N 0.045 120.605 120.500 0.101 0.000 2.586 134 R HA 0.162 4.504 4.340 0.002 0.000 0.336 134 R C 1.309 177.774 176.300 0.275 0.000 1.060 134 R CA -0.239 55.943 56.100 0.138 0.000 1.079 134 R CB 0.321 30.685 30.300 0.107 0.000 1.317 134 R HN 0.003 nan 8.270 nan 0.000 0.568 135 L N 1.460 122.837 121.223 0.257 0.000 2.127 135 L HA -0.156 4.186 4.340 0.002 0.000 0.211 135 L C 1.735 178.782 176.870 0.294 0.000 1.089 135 L CA 1.901 56.934 54.840 0.321 0.000 0.757 135 L CB -0.041 42.133 42.059 0.191 0.000 0.899 135 L HN 0.097 nan 8.230 nan 0.000 0.434 136 E N -0.169 120.135 120.200 0.173 0.000 2.268 136 E HA -0.195 4.156 4.350 0.002 0.000 0.195 136 E C 1.984 178.632 176.600 0.080 0.000 0.995 136 E CA 0.886 57.357 56.400 0.117 0.000 0.836 136 E CB -0.107 29.634 29.700 0.068 0.000 0.763 136 E HN 0.672 nan 8.360 nan 0.000 0.491 137 E N -0.508 119.712 120.200 0.033 0.000 2.268 137 E HA -0.101 4.250 4.350 0.002 0.000 0.195 137 E C 1.441 177.859 176.600 -0.302 0.000 0.995 137 E CA 0.592 56.897 56.400 -0.158 0.000 0.836 137 E CB -0.066 29.467 29.700 -0.279 0.000 0.763 137 E HN 0.245 nan 8.360 nan 0.000 0.491 138 F N 0.160 120.173 119.950 0.104 0.000 2.274 138 F HA 0.112 4.641 4.527 0.003 0.000 0.288 138 F C 2.373 178.239 175.800 0.110 0.000 1.069 138 F CA 0.311 58.386 58.000 0.124 0.000 1.343 138 F CB -0.093 39.006 39.000 0.164 0.000 1.089 138 F HN -0.224 nan 8.300 nan 0.000 0.517 139 R N 0.446 121.115 120.500 0.282 0.000 2.120 139 R HA -0.127 4.215 4.340 0.002 0.000 0.234 139 R C 2.252 178.632 176.300 0.133 0.000 1.123 139 R CA 1.546 57.763 56.100 0.195 0.000 0.975 139 R CB -0.696 29.702 30.300 0.163 0.000 0.866 139 R HN 0.353 nan 8.270 nan 0.000 0.446 140 S N 1.005 116.764 115.700 0.097 0.000 2.507 140 S HA -0.065 4.407 4.470 0.002 0.000 0.235 140 S C 1.548 176.183 174.600 0.058 0.000 0.988 140 S CA 0.684 58.921 58.200 0.061 0.000 0.944 140 S CB -0.368 62.851 63.200 0.032 0.000 0.762 140 S HN 0.507 nan 8.310 nan 0.000 0.526 141 I N -2.113 118.500 120.570 0.072 0.000 3.531 141 I HA 0.504 4.676 4.170 0.002 0.000 0.341 141 I C 0.104 176.285 176.117 0.107 0.000 1.550 141 I CA -0.598 60.742 61.300 0.068 0.000 1.087 141 I CB -0.713 37.307 38.000 0.033 0.000 1.408 141 I HN 0.084 nan 8.210 nan 0.000 0.484 142 N N 1.466 120.245 118.700 0.131 0.000 2.735 142 N HA -0.168 4.574 4.740 0.002 0.000 0.248 142 N C -0.897 174.750 175.510 0.228 0.000 1.083 142 N CA 1.429 54.575 53.050 0.160 0.000 0.703 142 N CB -1.061 37.511 38.487 0.142 0.000 1.005 142 N HN 0.692 nan 8.380 nan 0.000 0.550 143 T N 0.311 115.021 114.554 0.259 0.000 2.861 143 T HA 0.459 4.811 4.350 0.002 0.000 0.287 143 T C -0.482 174.397 174.700 0.299 0.000 1.003 143 T CA -0.816 61.482 62.100 0.330 0.000 0.977 143 T CB 2.149 71.268 68.868 0.419 0.000 0.996 143 T HN 0.029 nan 8.240 nan 0.000 0.448 144 E N 1.250 121.588 120.200 0.230 0.000 2.264 144 E HA 0.718 5.069 4.350 0.002 0.000 0.260 144 E C -0.910 175.669 176.600 -0.034 0.000 0.961 144 E CA -0.821 55.666 56.400 0.145 0.000 0.834 144 E CB 2.385 32.231 29.700 0.244 0.000 1.230 144 E HN 0.308 nan 8.360 nan 0.000 0.412 145 V N 1.003 120.857 119.914 -0.099 0.000 2.638 145 V HA 0.417 4.538 4.120 0.002 0.000 0.306 145 V C -0.513 175.460 176.094 -0.202 0.000 1.052 145 V CA -0.811 61.357 62.300 -0.219 0.000 0.885 145 V CB 2.016 33.665 31.823 -0.290 0.000 0.999 145 V HN 0.347 nan 8.190 nan 0.000 0.424 146 V N 3.190 122.946 119.914 -0.264 0.000 2.638 146 V HA 0.883 5.005 4.120 0.002 0.000 0.306 146 V C 0.120 175.856 176.094 -0.596 0.000 1.052 146 V CA -0.452 61.676 62.300 -0.287 0.000 0.885 146 V CB 2.009 33.731 31.823 -0.168 0.000 0.999 146 V HN 1.051 nan 8.190 nan 0.000 0.424 147 A N 3.051 125.448 122.820 -0.704 0.000 2.340 147 A HA 0.863 5.184 4.320 0.002 0.000 0.331 147 A C -0.677 176.510 177.584 -0.662 0.000 1.140 147 A CA -0.484 50.912 52.037 -1.067 0.000 0.801 147 A CB 1.597 20.018 19.000 -0.963 0.000 1.234 147 A HN 1.082 nan 8.150 nan 0.000 0.469 148 C N 1.690 120.542 119.300 -0.746 0.000 2.686 148 C HA 0.874 5.336 4.460 0.002 0.000 0.318 148 C C -0.042 174.540 174.990 -0.680 0.000 1.160 148 C CA 0.348 58.964 59.018 -0.670 0.000 1.396 148 C CB 0.649 27.735 27.740 -1.088 0.000 1.924 148 C HN 1.550 nan 8.230 nan 0.000 0.471 149 S N 2.959 118.359 115.700 -0.501 0.000 2.685 149 S HA 0.559 5.030 4.470 0.002 0.000 0.282 149 S C 0.580 175.109 174.600 -0.119 0.000 1.159 149 S CA 0.068 57.989 58.200 -0.465 0.000 0.833 149 S CB 1.004 63.674 63.200 -0.883 0.000 1.151 149 S HN 1.903 nan 8.310 nan 0.000 0.485 150 V N -1.549 118.334 119.914 -0.052 0.000 3.305 150 V HA 0.138 4.259 4.120 0.002 0.000 0.269 150 V C 0.367 176.462 176.094 0.003 0.000 1.157 150 V CA 0.651 62.987 62.300 0.060 0.000 1.157 150 V CB -1.349 30.566 31.823 0.154 0.000 0.772 150 V HN 0.742 nan 8.190 nan 0.000 0.498 151 D N 2.325 122.676 120.400 -0.080 0.000 2.368 151 D HA 0.181 4.823 4.640 0.002 0.000 0.240 151 D C 0.719 176.821 176.300 -0.331 0.000 1.169 151 D CA 0.951 54.858 54.000 -0.155 0.000 0.906 151 D CB 1.405 42.124 40.800 -0.135 0.000 1.187 151 D HN 0.618 nan 8.370 nan 0.000 0.435 152 S N 0.423 115.981 115.700 -0.237 0.000 2.600 152 S HA -0.048 4.424 4.470 0.002 0.000 0.265 152 S C 1.292 175.621 174.600 -0.452 0.000 1.325 152 S CA -0.543 57.518 58.200 -0.232 0.000 1.002 152 S CB 1.351 64.566 63.200 0.024 0.000 0.921 152 S HN 0.488 nan 8.310 nan 0.000 0.554 153 Q N 0.924 120.429 119.800 -0.493 0.000 2.226 153 Q HA -0.140 4.202 4.340 0.002 0.000 0.204 153 Q C 1.417 177.197 176.000 -0.366 0.000 0.975 153 Q CA 1.527 56.996 55.803 -0.556 0.000 0.866 153 Q CB -0.785 27.331 28.738 -1.037 0.000 0.915 153 Q HN 0.787 nan 8.270 nan 0.000 0.440 154 F N 2.131 122.019 119.950 -0.104 0.000 2.186 154 F HA -0.047 4.481 4.527 0.002 0.000 0.299 154 F C 2.521 178.431 175.800 0.183 0.000 1.090 154 F CA 1.579 59.662 58.000 0.139 0.000 1.307 154 F CB -0.737 38.310 39.000 0.077 0.000 1.019 154 F HN 0.027 nan 8.300 nan 0.000 0.489 155 T N -1.571 113.147 114.554 0.274 0.000 2.777 155 T HA -0.161 4.191 4.350 0.002 0.000 0.266 155 T C 1.734 176.658 174.700 0.374 0.000 1.040 155 T CA 1.493 63.768 62.100 0.292 0.000 1.141 155 T CB -0.361 68.609 68.868 0.170 0.000 0.868 155 T HN 0.187 nan 8.240 nan 0.000 0.444 156 H N 0.747 119.953 119.070 0.227 0.000 2.319 156 H HA -0.031 4.527 4.556 0.003 0.000 0.297 156 H C 2.172 177.657 175.328 0.262 0.000 1.097 156 H CA 1.077 57.277 56.048 0.253 0.000 1.285 156 H CB -0.841 29.024 29.762 0.172 0.000 1.368 156 H HN 0.163 nan 8.280 nan 0.000 0.495 157 L N 0.582 122.046 121.223 0.402 0.000 2.056 157 L HA -0.003 4.338 4.340 0.002 0.000 0.207 157 L C 2.465 179.507 176.870 0.286 0.000 1.078 157 L CA 1.738 56.761 54.840 0.306 0.000 0.749 157 L CB -1.014 41.237 42.059 0.319 0.000 0.901 157 L HN 0.213 nan 8.230 nan 0.000 0.433 158 A N -1.302 121.734 122.820 0.359 0.000 1.948 158 A HA -0.290 4.031 4.320 0.002 0.000 0.220 158 A C 2.140 180.004 177.584 0.465 0.000 1.177 158 A CA 1.929 54.208 52.037 0.402 0.000 0.636 158 A CB -1.386 17.893 19.000 0.464 0.000 0.815 158 A HN 0.714 nan 8.150 nan 0.000 0.449 159 W N 0.324 121.683 121.300 0.097 0.000 2.418 159 W HA -0.012 4.652 4.660 0.006 0.000 0.292 159 W C 1.859 178.290 176.519 -0.147 0.000 1.213 159 W CA 0.934 58.091 57.345 -0.313 0.000 1.283 159 W CB -0.518 28.594 29.460 -0.580 0.000 1.119 159 W HN 0.314 nan 8.180 nan 0.000 0.542 160 I N 1.009 121.608 120.570 0.049 0.000 2.226 160 I HA -0.344 3.828 4.170 0.002 0.000 0.245 160 I C 1.529 177.638 176.117 -0.014 0.000 1.100 160 I CA 1.354 62.613 61.300 -0.068 0.000 1.374 160 I CB -0.605 37.389 38.000 -0.010 0.000 1.057 160 I HN -0.121 nan 8.210 nan 0.000 0.413 161 N N 0.348 119.096 118.700 0.079 0.000 2.515 161 N HA 0.005 4.746 4.740 0.002 0.000 0.191 161 N C -0.045 175.532 175.510 0.111 0.000 1.182 161 N CA 0.454 53.557 53.050 0.089 0.000 0.879 161 N CB -0.081 38.477 38.487 0.118 0.000 0.984 161 N HN 0.226 nan 8.380 nan 0.000 0.453 162 T N 2.347 116.971 114.554 0.117 0.000 2.767 162 T HA 0.339 4.690 4.350 0.002 0.000 0.284 162 T C -2.496 172.231 174.700 0.045 0.000 0.973 162 T CA -1.455 60.735 62.100 0.150 0.000 0.996 162 T CB 2.136 71.194 68.868 0.317 0.000 0.927 162 T HN -0.066 nan 8.240 nan 0.000 0.456 163 P HA 0.215 nan 4.420 nan 0.000 0.269 163 P C 0.791 178.088 177.300 -0.006 0.000 1.215 163 P CA -0.351 62.757 63.100 0.013 0.000 0.780 163 P CB 0.737 32.456 31.700 0.032 0.000 0.898 164 R N 1.768 122.244 120.500 -0.040 0.000 2.120 164 R HA -0.124 4.218 4.340 0.002 0.000 0.234 164 R C 1.908 178.206 176.300 -0.004 0.000 1.123 164 R CA 1.405 57.473 56.100 -0.054 0.000 0.975 164 R CB -0.254 30.007 30.300 -0.065 0.000 0.866 164 R HN 0.459 nan 8.270 nan 0.000 0.446 165 R N 0.454 120.962 120.500 0.013 0.000 2.285 165 R HA -0.085 4.256 4.340 0.002 0.000 0.213 165 R C 1.189 177.525 176.300 0.060 0.000 1.068 165 R CA 0.838 56.957 56.100 0.032 0.000 1.004 165 R CB 0.116 30.432 30.300 0.027 0.000 0.873 165 R HN 0.347 nan 8.270 nan 0.000 0.467 166 Q N -0.707 119.141 119.800 0.079 0.000 2.204 166 Q HA 0.174 4.515 4.340 0.002 0.000 0.209 166 Q C 0.410 176.515 176.000 0.175 0.000 0.861 166 Q CA 0.260 56.138 55.803 0.124 0.000 0.971 166 Q CB 1.476 30.296 28.738 0.137 0.000 1.095 166 Q HN 0.427 nan 8.270 nan 0.000 0.486 167 G N 0.508 109.392 108.800 0.139 0.000 2.147 167 G HA2 -0.248 3.714 3.960 0.002 0.000 0.244 167 G HA3 -0.248 3.714 3.960 0.002 0.000 0.244 167 G C 0.357 175.373 174.900 0.192 0.000 1.005 167 G CA -0.156 45.053 45.100 0.182 0.000 0.713 167 G HN 0.518 nan 8.290 nan 0.000 0.515 168 G N -1.390 107.434 108.800 0.041 0.000 2.543 168 G HA2 0.611 4.573 3.960 0.002 0.000 0.290 168 G HA3 0.611 4.573 3.960 0.002 0.000 0.290 168 G C 1.116 175.686 174.900 -0.550 0.000 1.310 168 G CA -0.341 44.620 45.100 -0.232 0.000 1.025 168 G HN 0.433 nan 8.290 nan 0.000 0.502 169 L N 0.134 120.879 121.223 -0.797 0.000 2.354 169 L HA 0.271 4.612 4.340 0.002 0.000 0.212 169 L C 1.744 178.413 176.870 -0.335 0.000 1.091 169 L CA 0.749 55.194 54.840 -0.657 0.000 0.828 169 L CB -0.811 40.769 42.059 -0.799 0.000 0.973 169 L HN 0.950 nan 8.230 nan 0.000 0.461 170 G N 0.488 109.144 108.800 -0.241 0.000 2.804 170 G HA2 -0.223 3.739 3.960 0.002 0.000 0.230 170 G HA3 -0.223 3.739 3.960 0.002 0.000 0.230 170 G C -2.620 172.205 174.900 -0.126 0.000 1.386 170 G CA -0.998 44.022 45.100 -0.134 0.000 0.875 170 G HN 0.047 nan 8.290 nan 0.000 0.557 171 P HA 0.470 nan 4.420 nan 0.000 0.266 171 P C 0.045 177.299 177.300 -0.077 0.000 1.195 171 P CA 0.194 63.257 63.100 -0.063 0.000 0.768 171 P CB 0.674 32.351 31.700 -0.038 0.000 0.838 172 I N 2.133 122.661 120.570 -0.070 0.000 2.827 172 I HA 0.332 4.504 4.170 0.002 0.000 0.298 172 I C 0.414 176.508 176.117 -0.038 0.000 1.235 172 I CA -0.855 60.401 61.300 -0.073 0.000 1.021 172 I CB 2.140 40.063 38.000 -0.128 0.000 1.259 172 I HN 0.179 nan 8.210 nan 0.000 0.427 173 R N 5.762 126.252 120.500 -0.017 0.000 2.397 173 R HA 0.431 4.773 4.340 0.002 0.000 0.241 173 R C -0.308 176.002 176.300 0.018 0.000 0.914 173 R CA -0.035 56.070 56.100 0.009 0.000 1.071 173 R CB 0.302 30.617 30.300 0.026 0.000 1.116 173 R HN 0.468 nan 8.270 nan 0.000 0.524 174 I N 2.898 123.464 120.570 -0.006 0.000 2.353 174 I HA 0.244 4.416 4.170 0.002 0.000 0.293 174 I C -2.181 173.909 176.117 -0.045 0.000 0.992 174 I CA -2.531 58.757 61.300 -0.020 0.000 1.268 174 I CB 1.528 39.502 38.000 -0.043 0.000 1.387 174 I HN -0.308 nan 8.210 nan 0.000 0.478 175 P HA 0.141 nan 4.420 nan 0.000 0.268 175 P C -0.938 176.292 177.300 -0.117 0.000 1.205 175 P CA -0.023 63.064 63.100 -0.022 0.000 0.771 175 P CB 0.446 32.181 31.700 0.057 0.000 0.858 176 L N 3.387 124.539 121.223 -0.119 0.000 2.295 176 L HA 0.340 4.681 4.340 0.002 0.000 0.281 176 L C 0.011 176.815 176.870 -0.111 0.000 1.018 176 L CA -1.010 53.681 54.840 -0.249 0.000 0.841 176 L CB 0.924 42.723 42.059 -0.433 0.000 1.218 176 L HN 0.258 nan 8.230 nan 0.000 0.424 177 L N 2.786 123.929 121.223 -0.134 0.000 2.326 177 L HA 0.362 4.703 4.340 0.002 0.000 0.278 177 L C 0.343 177.273 176.870 0.101 0.000 1.092 177 L CA 0.571 55.371 54.840 -0.066 0.000 0.810 177 L CB 1.744 43.630 42.059 -0.288 0.000 1.153 177 L HN 0.512 nan 8.230 nan 0.000 0.439 178 S N 2.534 118.276 115.700 0.070 0.000 2.462 178 S HA 0.375 4.846 4.470 0.002 0.000 0.294 178 S C -0.397 174.174 174.600 -0.047 0.000 1.144 178 S CA -0.539 57.649 58.200 -0.020 0.000 1.088 178 S CB 0.617 63.709 63.200 -0.181 0.000 1.009 178 S HN 0.721 nan 8.310 nan 0.000 0.484 179 D N 4.628 125.010 120.400 -0.029 0.000 2.963 179 D HA 0.270 4.911 4.640 0.002 0.000 0.361 179 D C 1.219 177.548 176.300 0.049 0.000 1.317 179 D CA -0.237 53.774 54.000 0.019 0.000 0.832 179 D CB -0.262 40.580 40.800 0.069 0.000 1.135 179 D HN 0.549 nan 8.370 nan 0.000 0.476 180 L N -0.088 121.121 121.223 -0.024 0.000 2.043 180 L HA -0.178 4.163 4.340 0.002 0.000 0.212 180 L C 2.377 179.136 176.870 -0.186 0.000 1.075 180 L CA 1.915 56.718 54.840 -0.061 0.000 0.752 180 L CB -0.509 41.501 42.059 -0.082 0.000 0.891 180 L HN 0.382 nan 8.230 nan 0.000 0.432 181 T N -4.951 109.512 114.554 -0.151 0.000 3.072 181 T HA -0.142 4.210 4.350 0.002 0.000 0.266 181 T C 0.812 175.346 174.700 -0.276 0.000 1.127 181 T CA 0.983 62.944 62.100 -0.232 0.000 1.107 181 T CB -0.380 68.421 68.868 -0.111 0.000 0.910 181 T HN 0.628 nan 8.240 nan 0.000 0.513 182 H N -1.288 117.693 119.070 -0.148 0.000 3.642 182 H HA -0.199 4.358 4.556 0.001 0.000 0.185 182 H C 1.436 176.639 175.328 -0.209 0.000 0.992 182 H CA 0.557 56.441 56.048 -0.274 0.000 1.216 182 H CB -1.508 27.866 29.762 -0.647 0.000 1.055 182 H HN 0.352 nan 8.280 nan 0.000 0.351 183 Q N 1.367 121.171 119.800 0.007 0.000 2.079 183 Q HA -0.005 4.336 4.340 0.002 0.000 0.200 183 Q C 2.095 178.152 176.000 0.095 0.000 0.974 183 Q CA 2.047 57.866 55.803 0.028 0.000 0.840 183 Q CB -0.086 28.676 28.738 0.039 0.000 0.898 183 Q HN 0.725 nan 8.270 nan 0.000 0.430 184 I N -0.550 120.102 120.570 0.137 0.000 2.202 184 I HA -0.267 3.905 4.170 0.002 0.000 0.242 184 I C 2.127 178.407 176.117 0.271 0.000 1.091 184 I CA 1.238 62.687 61.300 0.248 0.000 1.368 184 I CB -0.364 37.756 38.000 0.200 0.000 1.058 184 I HN 0.069 nan 8.210 nan 0.000 0.410 185 S N 0.630 116.399 115.700 0.115 0.000 2.368 185 S HA -0.179 4.293 4.470 0.002 0.000 0.225 185 S C 1.968 176.524 174.600 -0.073 0.000 1.030 185 S CA 1.334 59.431 58.200 -0.172 0.000 0.999 185 S CB -0.202 62.935 63.200 -0.105 0.000 0.844 185 S HN 0.377 nan 8.310 nan 0.000 0.459 186 K N 0.822 121.218 120.400 -0.008 0.000 2.103 186 K HA -0.049 4.272 4.320 0.002 0.000 0.204 186 K C 1.551 178.181 176.600 0.050 0.000 1.052 186 K CA 1.246 57.545 56.287 0.020 0.000 0.945 186 K CB -0.179 32.303 32.500 -0.029 0.000 0.722 186 K HN 0.184 nan 8.250 nan 0.000 0.443 187 D N -0.046 120.412 120.400 0.096 0.000 2.178 187 D HA -0.152 4.489 4.640 0.002 0.000 0.201 187 D C 1.180 177.475 176.300 -0.009 0.000 0.980 187 D CA 1.272 55.324 54.000 0.086 0.000 0.842 187 D CB -0.038 40.867 40.800 0.174 0.000 0.948 187 D HN 0.234 nan 8.370 nan 0.000 0.472 188 Y N -0.338 119.932 120.300 -0.050 0.000 2.466 188 Y HA 0.277 4.829 4.550 0.002 0.000 0.272 188 Y C 1.709 177.581 175.900 -0.046 0.000 1.169 188 Y CA 0.259 58.275 58.100 -0.140 0.000 1.285 188 Y CB 0.411 38.681 38.460 -0.315 0.000 1.078 188 Y HN -0.006 nan 8.280 nan 0.000 0.523 189 G N 0.590 109.423 108.800 0.055 0.000 2.198 189 G HA2 -0.284 3.677 3.960 0.002 0.000 0.260 189 G HA3 -0.284 3.677 3.960 0.002 0.000 0.260 189 G C 0.670 175.601 174.900 0.051 0.000 1.025 189 G CA 0.706 45.844 45.100 0.063 0.000 0.769 189 G HN 0.606 nan 8.290 nan 0.000 0.507 190 V N -3.679 116.213 119.914 -0.038 0.000 3.477 190 V HA 0.548 4.669 4.120 0.002 0.000 0.297 190 V C 0.777 176.801 176.094 -0.116 0.000 1.433 190 V CA -0.230 62.009 62.300 -0.101 0.000 1.052 190 V CB -0.313 31.359 31.823 -0.252 0.000 0.895 190 V HN 0.568 nan 8.190 nan 0.000 0.438 191 Y N 2.175 122.356 120.300 -0.198 0.000 2.377 191 Y HA 0.608 5.160 4.550 0.002 0.000 0.330 191 Y C -0.032 175.766 175.900 -0.170 0.000 1.108 191 Y CA -1.114 56.863 58.100 -0.205 0.000 1.308 191 Y CB 0.830 39.180 38.460 -0.183 0.000 1.216 191 Y HN 0.234 nan 8.280 nan 0.000 0.518 192 L N 7.256 127.958 121.223 -0.868 0.000 2.259 192 L HA 0.228 4.570 4.340 0.002 0.000 0.288 192 L C 1.159 177.460 176.870 -0.948 0.000 1.051 192 L CA -0.449 53.965 54.840 -0.711 0.000 0.824 192 L CB 1.039 42.760 42.059 -0.564 0.000 1.206 192 L HN 0.686 nan 8.230 nan 0.000 0.429 193 E N 1.980 121.857 120.200 -0.538 0.000 2.118 193 E HA -0.212 4.140 4.350 0.002 0.000 0.195 193 E C 1.310 177.773 176.600 -0.230 0.000 0.992 193 E CA 1.518 57.744 56.400 -0.289 0.000 0.804 193 E CB 0.128 29.794 29.700 -0.058 0.000 0.741 193 E HN 0.778 nan 8.360 nan 0.000 0.458 194 D N -0.584 119.676 120.400 -0.233 0.000 2.277 194 D HA -0.018 4.624 4.640 0.002 0.000 0.208 194 D C 1.528 177.715 176.300 -0.188 0.000 0.962 194 D CA 0.622 54.526 54.000 -0.159 0.000 0.865 194 D CB -0.187 40.540 40.800 -0.122 0.000 0.939 194 D HN -0.068 nan 8.370 nan 0.000 0.510 195 S N -0.995 114.503 115.700 -0.337 0.000 2.497 195 S HA 0.370 4.842 4.470 0.002 0.000 0.221 195 S C 1.666 176.065 174.600 -0.335 0.000 1.037 195 S CA 0.299 58.272 58.200 -0.378 0.000 0.920 195 S CB 0.749 63.522 63.200 -0.712 0.000 0.800 195 S HN 0.591 nan 8.310 nan 0.000 0.505 196 G N 2.279 110.818 108.800 -0.434 0.000 2.147 196 G HA2 -0.228 3.733 3.960 0.002 0.000 0.244 196 G HA3 -0.228 3.733 3.960 0.002 0.000 0.244 196 G C -0.127 174.698 174.900 -0.124 0.000 1.005 196 G CA 0.704 45.699 45.100 -0.174 0.000 0.713 196 G HN 0.848 nan 8.290 nan 0.000 0.515 197 H N -2.685 116.211 119.070 -0.289 0.000 2.933 197 H HA 0.814 5.371 4.556 0.001 0.000 0.310 197 H C 0.198 175.391 175.328 -0.226 0.000 1.351 197 H CA -0.222 55.724 56.048 -0.170 0.000 1.137 197 H CB 0.342 30.045 29.762 -0.099 0.000 1.853 197 H HN 0.534 nan 8.280 nan 0.000 0.539 198 T N -0.299 114.317 114.554 0.103 0.000 2.847 198 T HA 0.488 4.839 4.350 0.002 0.000 0.279 198 T C 0.423 175.189 174.700 0.111 0.000 0.984 198 T CA -0.579 61.525 62.100 0.006 0.000 0.988 198 T CB 0.647 69.502 68.868 -0.021 0.000 1.040 198 T HN 0.674 nan 8.240 nan 0.000 0.528 199 L N -0.755 120.482 121.223 0.023 0.000 2.600 199 L HA 0.554 4.895 4.340 0.002 0.000 0.221 199 L C 0.668 177.612 176.870 0.122 0.000 1.197 199 L CA -0.981 53.904 54.840 0.073 0.000 0.838 199 L CB -0.444 41.630 42.059 0.025 0.000 1.474 199 L HN 0.602 nan 8.230 nan 0.000 0.514 200 R N 0.164 120.738 120.500 0.123 0.000 2.870 200 R HA 0.464 4.806 4.340 0.002 0.000 0.254 200 R C -0.299 176.078 176.300 0.128 0.000 1.392 200 R CA 0.048 56.243 56.100 0.159 0.000 1.322 200 R CB -0.194 30.185 30.300 0.131 0.000 1.205 200 R HN 0.881 nan 8.270 nan 0.000 0.597 201 G N 2.637 111.550 108.800 0.187 0.000 2.370 201 G HA2 0.428 4.390 3.960 0.002 0.000 0.317 201 G HA3 0.428 4.390 3.960 0.002 0.000 0.317 201 G C -0.998 174.011 174.900 0.181 0.000 1.162 201 G CA -0.501 44.677 45.100 0.129 0.000 0.922 201 G HN 0.393 nan 8.290 nan 0.000 0.454 202 L N 2.247 123.397 121.223 -0.121 0.000 2.346 202 L HA 0.867 5.208 4.340 0.002 0.000 0.276 202 L C -1.455 175.213 176.870 -0.336 0.000 1.006 202 L CA -1.040 53.777 54.840 -0.038 0.000 0.817 202 L CB 1.541 43.599 42.059 -0.002 0.000 1.272 202 L HN 0.402 nan 8.230 nan 0.000 0.421 203 F N 5.034 125.098 119.950 0.189 0.000 2.518 203 F HA 0.515 5.043 4.527 0.002 0.000 0.323 203 F C -0.222 175.702 175.800 0.206 0.000 1.129 203 F CA -0.527 57.623 58.000 0.249 0.000 0.920 203 F CB 1.839 41.092 39.000 0.422 0.000 1.160 203 F HN 0.189 nan 8.300 nan 0.000 0.440 204 I N 5.075 125.822 120.570 0.295 0.000 2.312 204 I HA 0.412 4.583 4.170 0.002 0.000 0.290 204 I C -0.612 175.584 176.117 0.132 0.000 1.008 204 I CA -0.383 61.056 61.300 0.232 0.000 1.226 204 I CB 1.095 39.237 38.000 0.238 0.000 1.371 204 I HN 0.456 nan 8.210 nan 0.000 0.468 205 I N 5.709 126.329 120.570 0.082 0.000 2.406 205 I HA 0.215 4.386 4.170 0.002 0.000 0.290 205 I C -0.169 175.717 176.117 -0.384 0.000 0.999 205 I CA -0.794 60.470 61.300 -0.061 0.000 1.124 205 I CB 1.683 39.704 38.000 0.035 0.000 1.289 205 I HN 0.573 nan 8.210 nan 0.000 0.441 206 D N 4.510 124.545 120.400 -0.608 0.000 2.414 206 D HA -0.025 4.616 4.640 0.002 0.000 0.251 206 D C 0.818 176.760 176.300 -0.597 0.000 1.252 206 D CA -0.380 52.891 54.000 -1.215 0.000 0.999 206 D CB 0.523 40.831 40.800 -0.821 0.000 1.093 206 D HN 0.631 nan 8.370 nan 0.000 0.515 207 D N -0.613 119.532 120.400 -0.425 0.000 2.310 207 D HA -0.188 4.454 4.640 0.002 0.000 0.212 207 D C 0.762 177.020 176.300 -0.070 0.000 0.965 207 D CA 0.792 54.736 54.000 -0.094 0.000 0.879 207 D CB -0.161 40.679 40.800 0.067 0.000 0.921 207 D HN 0.415 nan 8.370 nan 0.000 0.510 208 K N -0.381 119.960 120.400 -0.099 0.000 2.374 208 K HA 0.282 4.604 4.320 0.002 0.000 0.196 208 K C 1.137 177.692 176.600 -0.074 0.000 1.023 208 K CA 0.402 56.649 56.287 -0.066 0.000 1.103 208 K CB 0.706 33.176 32.500 -0.050 0.000 0.848 208 K HN 0.207 nan 8.250 nan 0.000 0.528 209 G N 1.341 110.082 108.800 -0.099 0.000 2.143 209 G HA2 -0.207 3.754 3.960 0.002 0.000 0.249 209 G HA3 -0.207 3.754 3.960 0.002 0.000 0.249 209 G C -0.047 174.812 174.900 -0.068 0.000 0.981 209 G CA -0.342 44.711 45.100 -0.079 0.000 0.665 209 G HN 0.127 nan 8.290 nan 0.000 0.528 210 I N 0.765 121.280 120.570 -0.093 0.000 2.365 210 I HA 0.416 4.587 4.170 0.002 0.000 0.291 210 I C 0.649 176.721 176.117 -0.076 0.000 1.004 210 I CA -1.805 59.453 61.300 -0.070 0.000 1.311 210 I CB 1.174 39.134 38.000 -0.067 0.000 1.401 210 I HN 0.069 nan 8.210 nan 0.000 0.491 211 L N 8.428 129.643 121.223 -0.015 0.000 2.418 211 L HA 0.180 4.521 4.340 0.002 0.000 0.274 211 L C 1.208 178.051 176.870 -0.046 0.000 1.135 211 L CA 0.644 55.504 54.840 0.034 0.000 0.870 211 L CB 0.031 42.163 42.059 0.121 0.000 1.154 211 L HN 0.452 nan 8.230 nan 0.000 0.462 212 R N 2.281 122.689 120.500 -0.153 0.000 2.250 212 R HA 0.303 4.644 4.340 0.002 0.000 0.194 212 R C -0.097 176.028 176.300 -0.293 0.000 0.927 212 R CA 0.217 56.057 56.100 -0.433 0.000 1.052 212 R CB 0.144 29.824 30.300 -1.033 0.000 1.055 212 R HN 0.613 nan 8.270 nan 0.000 0.537 213 Q N 0.343 120.109 119.800 -0.057 0.000 2.353 213 Q HA 0.446 4.788 4.340 0.002 0.000 0.275 213 Q C -1.597 174.453 176.000 0.083 0.000 1.029 213 Q CA -0.398 55.460 55.803 0.092 0.000 0.848 213 Q CB 2.511 31.378 28.738 0.213 0.000 1.390 213 Q HN 0.060 nan 8.270 nan 0.000 0.401 214 I N 1.914 122.500 120.570 0.026 0.000 2.466 214 I HA 0.400 4.572 4.170 0.002 0.000 0.289 214 I C -0.553 175.485 176.117 -0.132 0.000 1.026 214 I CA -0.525 60.676 61.300 -0.165 0.000 1.078 214 I CB 2.468 40.414 38.000 -0.090 0.000 1.249 214 I HN 0.370 nan 8.210 nan 0.000 0.429 215 T N 7.283 121.712 114.554 -0.209 0.000 2.847 215 T HA 0.568 4.919 4.350 0.002 0.000 0.291 215 T C -0.430 174.197 174.700 -0.122 0.000 0.998 215 T CA -0.422 61.619 62.100 -0.098 0.000 0.967 215 T CB 0.872 69.722 68.868 -0.030 0.000 0.954 215 T HN 0.271 nan 8.240 nan 0.000 0.441 216 L N 4.036 125.219 121.223 -0.067 0.000 2.316 216 L HA 0.550 4.891 4.340 0.002 0.000 0.280 216 L C -0.344 176.526 176.870 0.001 0.000 1.006 216 L CA -1.004 53.815 54.840 -0.035 0.000 0.836 216 L CB 1.120 43.164 42.059 -0.024 0.000 1.221 216 L HN 0.424 nan 8.230 nan 0.000 0.418 217 N N 1.376 120.088 118.700 0.020 0.000 2.399 217 N HA 0.232 4.973 4.740 0.002 0.000 0.295 217 N C -0.552 174.983 175.510 0.041 0.000 1.048 217 N CA -0.572 52.497 53.050 0.031 0.000 0.886 217 N CB 1.517 40.028 38.487 0.040 0.000 1.185 217 N HN 0.461 nan 8.380 nan 0.000 0.487 218 D N 0.626 121.048 120.400 0.036 0.000 2.378 218 D HA 0.021 4.662 4.640 0.002 0.000 0.238 218 D C 1.351 177.687 176.300 0.060 0.000 1.180 218 D CA 0.055 54.080 54.000 0.041 0.000 0.895 218 D CB 0.792 41.610 40.800 0.031 0.000 1.192 218 D HN 0.378 nan 8.370 nan 0.000 0.438 219 L N 2.184 123.451 121.223 0.074 0.000 2.083 219 L HA -0.069 4.272 4.340 0.002 0.000 0.209 219 L C -0.572 176.355 176.870 0.095 0.000 1.083 219 L CA 0.715 55.615 54.840 0.099 0.000 0.752 219 L CB -1.391 40.739 42.059 0.119 0.000 0.899 219 L HN 0.507 nan 8.230 nan 0.000 0.433 220 P HA 0.050 nan 4.420 nan 0.000 0.249 220 P C 0.012 177.348 177.300 0.061 0.000 1.229 220 P CA 0.699 63.841 63.100 0.071 0.000 0.788 220 P CB 0.406 32.136 31.700 0.050 0.000 1.072 221 V N 0.350 120.298 119.914 0.057 0.000 2.483 221 V HA 0.555 4.676 4.120 0.002 0.000 0.297 221 V C 0.854 176.976 176.094 0.046 0.000 1.027 221 V CA -0.827 61.498 62.300 0.043 0.000 0.855 221 V CB 1.490 33.331 31.823 0.031 0.000 0.995 221 V HN 0.047 nan 8.190 nan 0.000 0.424 222 G N 4.110 112.934 108.800 0.039 0.000 2.606 222 G HA2 0.449 4.410 3.960 0.002 0.000 0.252 222 G HA3 0.449 4.410 3.960 0.002 0.000 0.252 222 G C -0.040 174.866 174.900 0.011 0.000 1.206 222 G CA -0.409 44.709 45.100 0.031 0.000 0.861 222 G HN 0.662 nan 8.290 nan 0.000 0.561 223 R N -0.753 119.747 120.500 -0.000 0.000 2.531 223 R HA 0.527 4.868 4.340 0.002 0.000 0.260 223 R C 0.098 176.371 176.300 -0.046 0.000 1.144 223 R CA -0.382 55.714 56.100 -0.006 0.000 1.171 223 R CB 0.903 31.207 30.300 0.006 0.000 1.199 223 R HN 0.475 nan 8.270 nan 0.000 0.594 224 S N -0.413 115.264 115.700 -0.038 0.000 2.498 224 S HA 0.181 4.652 4.470 0.002 0.000 0.317 224 S C 0.864 175.392 174.600 -0.119 0.000 1.090 224 S CA -0.829 57.324 58.200 -0.079 0.000 1.089 224 S CB 1.486 64.667 63.200 -0.031 0.000 0.997 224 S HN 0.376 nan 8.310 nan 0.000 0.470 225 V N 4.521 124.255 119.914 -0.302 0.000 2.427 225 V HA -0.098 4.024 4.120 0.002 0.000 0.248 225 V C 2.121 178.186 176.094 -0.049 0.000 1.051 225 V CA 1.895 63.968 62.300 -0.380 0.000 1.048 225 V CB -0.500 30.986 31.823 -0.562 0.000 0.666 225 V HN 0.826 nan 8.190 nan 0.000 0.456 226 D N -0.145 120.212 120.400 -0.072 0.000 2.117 226 D HA -0.208 4.433 4.640 0.002 0.000 0.197 226 D C 2.191 178.501 176.300 0.017 0.000 0.987 226 D CA 1.702 55.680 54.000 -0.037 0.000 0.829 226 D CB 0.064 40.832 40.800 -0.053 0.000 0.961 226 D HN 0.501 nan 8.370 nan 0.000 0.460 227 E N 0.571 120.792 120.200 0.035 0.000 2.107 227 E HA -0.100 4.252 4.350 0.002 0.000 0.191 227 E C 1.886 178.572 176.600 0.143 0.000 0.982 227 E CA 1.234 57.678 56.400 0.074 0.000 0.809 227 E CB -0.214 29.523 29.700 0.061 0.000 0.756 227 E HN 0.039 nan 8.360 nan 0.000 0.459 228 T N 0.968 115.641 114.554 0.199 0.000 2.708 228 T HA -0.113 4.238 4.350 0.002 0.000 0.266 228 T C 1.836 176.760 174.700 0.374 0.000 1.037 228 T CA 1.378 63.679 62.100 0.336 0.000 1.146 228 T CB -0.304 68.869 68.868 0.508 0.000 0.865 228 T HN 0.121 nan 8.240 nan 0.000 0.435 229 L N 0.480 121.873 121.223 0.283 0.000 2.042 229 L HA -0.109 4.232 4.340 0.002 0.000 0.210 229 L C 2.908 179.844 176.870 0.110 0.000 1.076 229 L CA 1.404 56.296 54.840 0.086 0.000 0.749 229 L CB -0.470 41.487 42.059 -0.171 0.000 0.893 229 L HN 0.167 nan 8.230 nan 0.000 0.432 230 R N 0.420 120.987 120.500 0.113 0.000 2.083 230 R HA -0.197 4.144 4.340 0.002 0.000 0.237 230 R C 2.324 178.752 176.300 0.214 0.000 1.137 230 R CA 1.585 57.774 56.100 0.149 0.000 0.951 230 R CB -0.275 30.088 30.300 0.106 0.000 0.851 230 R HN 0.312 nan 8.270 nan 0.000 0.434 231 L N 0.030 121.376 121.223 0.206 0.000 2.017 231 L HA -0.168 4.173 4.340 0.002 0.000 0.208 231 L C 2.506 179.569 176.870 0.323 0.000 1.073 231 L CA 0.987 55.966 54.840 0.231 0.000 0.745 231 L CB -0.409 41.839 42.059 0.316 0.000 0.894 231 L HN 0.073 nan 8.230 nan 0.000 0.432 232 V N -0.355 119.753 119.914 0.324 0.000 2.287 232 V HA -0.346 3.776 4.120 0.002 0.000 0.248 232 V C 2.479 178.625 176.094 0.086 0.000 1.053 232 V CA 1.871 64.313 62.300 0.237 0.000 1.027 232 V CB -0.622 31.356 31.823 0.257 0.000 0.646 232 V HN 0.498 nan 8.190 nan 0.000 0.447 233 Q N -0.289 119.595 119.800 0.140 0.000 2.084 233 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 233 Q C 2.421 178.505 176.000 0.139 0.000 0.978 233 Q CA 1.879 57.798 55.803 0.193 0.000 0.844 233 Q CB -0.455 28.471 28.738 0.313 0.000 0.898 233 Q HN 0.686 nan 8.270 nan 0.000 0.426 234 A N 0.253 123.084 122.820 0.017 0.000 1.877 234 A HA -0.168 4.153 4.320 0.002 0.000 0.216 234 A C 1.770 179.114 177.584 -0.401 0.000 1.186 234 A CA 1.220 52.928 52.037 -0.550 0.000 0.620 234 A CB -0.731 17.966 19.000 -0.504 0.000 0.822 234 A HN 0.305 nan 8.150 nan 0.000 0.443 235 F N 0.226 120.141 119.950 -0.058 0.000 2.146 235 F HA -0.160 4.369 4.527 0.002 0.000 0.298 235 F C 2.752 178.551 175.800 -0.002 0.000 1.096 235 F CA 1.717 59.731 58.000 0.023 0.000 1.275 235 F CB -0.578 38.537 39.000 0.191 0.000 1.008 235 F HN 0.293 nan 8.300 nan 0.000 0.480 236 Q N -1.292 118.528 119.800 0.034 0.000 2.084 236 Q HA -0.258 4.083 4.340 0.002 0.000 0.202 236 Q C 2.100 178.130 176.000 0.051 0.000 0.978 236 Q CA 1.892 57.678 55.803 -0.027 0.000 0.844 236 Q CB -0.582 28.074 28.738 -0.137 0.000 0.898 236 Q HN 0.515 nan 8.270 nan 0.000 0.426 237 Y N 1.496 121.768 120.300 -0.046 0.000 2.145 237 Y HA -0.266 4.285 4.550 0.002 0.000 0.286 237 Y C 2.717 178.629 175.900 0.021 0.000 1.145 237 Y CA 2.074 60.187 58.100 0.022 0.000 1.148 237 Y CB -0.344 38.021 38.460 -0.158 0.000 0.981 237 Y HN 0.227 nan 8.280 nan 0.000 0.507 238 T N -2.851 111.736 114.554 0.056 0.000 2.915 238 T HA -0.143 4.208 4.350 0.002 0.000 0.269 238 T C 1.517 176.227 174.700 0.017 0.000 1.071 238 T CA 1.414 63.526 62.100 0.019 0.000 1.132 238 T CB -0.448 68.403 68.868 -0.027 0.000 0.878 238 T HN 0.249 nan 8.240 nan 0.000 0.479 239 D N 1.479 121.911 120.400 0.052 0.000 2.117 239 D HA -0.040 4.601 4.640 0.002 0.000 0.197 239 D C 2.034 178.296 176.300 -0.063 0.000 0.987 239 D CA 1.173 55.203 54.000 0.049 0.000 0.829 239 D CB -0.191 40.685 40.800 0.127 0.000 0.961 239 D HN 0.552 nan 8.370 nan 0.000 0.460 240 K N -0.751 119.537 120.400 -0.187 0.000 2.137 240 K HA -0.049 4.272 4.320 0.002 0.000 0.202 240 K C 1.575 177.853 176.600 -0.537 0.000 1.052 240 K CA 0.819 56.869 56.287 -0.395 0.000 0.961 240 K CB 0.273 32.429 32.500 -0.574 0.000 0.741 240 K HN 0.196 nan 8.250 nan 0.000 0.452 241 H N -1.584 117.324 119.070 -0.270 0.000 2.729 241 H HA 0.179 4.736 4.556 0.002 0.000 0.263 241 H C 1.025 176.276 175.328 -0.129 0.000 0.961 241 H CA 0.848 56.742 56.048 -0.257 0.000 1.217 241 H CB 1.221 30.686 29.762 -0.495 0.000 1.447 241 H HN 0.459 nan 8.280 nan 0.000 0.496 242 G N 1.770 110.571 108.800 0.002 0.000 2.168 242 G HA2 -0.287 3.675 3.960 0.002 0.000 0.257 242 G HA3 -0.287 3.675 3.960 0.002 0.000 0.257 242 G C 0.077 174.994 174.900 0.029 0.000 0.997 242 G CA 0.602 45.711 45.100 0.015 0.000 0.708 242 G HN 0.442 nan 8.290 nan 0.000 0.520 243 E N -1.031 119.198 120.200 0.049 0.000 2.267 243 E HA 0.640 4.991 4.350 0.002 0.000 0.258 243 E C 0.532 177.131 176.600 -0.002 0.000 1.074 243 E CA -0.350 56.072 56.400 0.036 0.000 0.915 243 E CB 2.004 31.752 29.700 0.079 0.000 1.186 243 E HN 0.654 nan 8.360 nan 0.000 0.439 244 V N -2.210 117.662 119.914 -0.070 0.000 2.919 244 V HA 0.495 4.616 4.120 0.002 0.000 0.316 244 V C -0.596 175.351 176.094 -0.244 0.000 1.077 244 V CA -0.983 61.234 62.300 -0.138 0.000 0.977 244 V CB 1.522 33.281 31.823 -0.107 0.000 1.039 244 V HN 0.717 nan 8.190 nan 0.000 0.441 245 C N 4.262 123.362 119.300 -0.334 0.000 2.239 245 C HA 0.635 5.097 4.460 0.002 0.000 0.325 245 C C -1.715 173.146 174.990 -0.214 0.000 1.231 245 C CA -0.604 58.151 59.018 -0.439 0.000 1.652 245 C CB -0.087 27.180 27.740 -0.789 0.000 2.284 245 C HN 0.868 nan 8.230 nan 0.000 0.499 246 P HA 0.178 nan 4.420 nan 0.000 0.271 246 P C -0.148 177.170 177.300 0.029 0.000 1.238 246 P CA 0.020 63.078 63.100 -0.070 0.000 0.794 246 P CB 0.448 32.116 31.700 -0.053 0.000 0.959 247 A N 1.280 124.123 122.820 0.038 0.000 2.584 247 A HA 0.341 4.662 4.320 0.002 0.000 0.239 247 A C 1.536 179.167 177.584 0.078 0.000 1.043 247 A CA 0.763 52.833 52.037 0.055 0.000 0.756 247 A CB -1.572 17.463 19.000 0.058 0.000 0.963 247 A HN 0.956 nan 8.150 nan 0.000 0.511 248 G N 1.077 109.923 108.800 0.078 0.000 2.155 248 G HA2 -0.312 3.650 3.960 0.002 0.000 0.257 248 G HA3 -0.312 3.650 3.960 0.002 0.000 0.257 248 G C 0.249 175.198 174.900 0.083 0.000 0.983 248 G CA 0.503 45.642 45.100 0.065 0.000 0.676 248 G HN 1.743 nan 8.290 nan 0.000 0.528 249 W N 1.641 122.892 121.300 -0.081 0.000 2.314 249 W HA 0.464 5.125 4.660 0.002 0.000 0.339 249 W C 0.548 176.999 176.519 -0.114 0.000 1.293 249 W CA 0.657 57.933 57.345 -0.114 0.000 1.288 249 W CB 0.419 29.783 29.460 -0.160 0.000 1.186 249 W HN 0.202 nan 8.180 nan 0.000 0.566 250 K N 6.358 126.219 120.400 -0.898 0.000 2.444 250 K HA 0.395 4.716 4.320 0.002 0.000 0.252 250 K C -2.459 173.001 176.600 -1.900 0.000 0.993 250 K CA -2.122 53.511 56.287 -1.090 0.000 0.847 250 K CB 1.616 33.809 32.500 -0.513 0.000 1.340 250 K HN 0.094 nan 8.250 nan 0.000 0.446 251 P HA -0.096 nan 4.420 nan 0.000 0.261 251 P C 0.470 177.405 177.300 -0.608 0.000 1.173 251 P CA 1.332 63.906 63.100 -0.877 0.000 0.760 251 P CB 0.314 31.801 31.700 -0.355 0.000 0.783 252 G N 1.676 110.203 108.800 -0.455 0.000 2.234 252 G HA2 -0.222 3.740 3.960 0.002 0.000 0.235 252 G HA3 -0.222 3.740 3.960 0.002 0.000 0.235 252 G C 0.462 175.184 174.900 -0.297 0.000 0.997 252 G CA -0.033 44.895 45.100 -0.287 0.000 0.623 252 G HN 0.571 nan 8.290 nan 0.000 0.514 253 S N 0.932 116.329 115.700 -0.505 0.000 2.614 253 S HA 0.455 4.927 4.470 0.002 0.000 0.265 253 S C 0.375 174.932 174.600 -0.072 0.000 1.303 253 S CA -0.462 57.539 58.200 -0.332 0.000 1.000 253 S CB 1.292 64.200 63.200 -0.486 0.000 0.935 253 S HN 0.435 nan 8.310 nan 0.000 0.551 254 E N 1.333 121.558 120.200 0.043 0.000 2.398 254 E HA 0.192 4.544 4.350 0.002 0.000 0.263 254 E C 0.225 176.935 176.600 0.183 0.000 1.046 254 E CA 0.049 56.533 56.400 0.140 0.000 0.908 254 E CB 0.640 30.471 29.700 0.218 0.000 0.963 254 E HN 0.704 nan 8.360 nan 0.000 0.431 255 T N -0.542 114.076 114.554 0.106 0.000 2.905 255 T HA 0.692 5.043 4.350 0.002 0.000 0.283 255 T C 0.061 174.672 174.700 -0.148 0.000 1.031 255 T CA -0.844 61.235 62.100 -0.034 0.000 1.002 255 T CB 0.862 69.739 68.868 0.015 0.000 1.200 255 T HN 0.294 nan 8.240 nan 0.000 0.560 256 I N 0.641 121.058 120.570 -0.255 0.000 2.509 256 I HA 0.414 4.586 4.170 0.002 0.000 0.293 256 I C -0.454 175.601 176.117 -0.103 0.000 1.020 256 I CA -1.287 59.844 61.300 -0.283 0.000 1.088 256 I CB 1.999 39.701 38.000 -0.498 0.000 1.267 256 I HN 0.558 nan 8.210 nan 0.000 0.430 257 I N 7.428 127.977 120.570 -0.035 0.000 2.379 257 I HA 0.155 4.326 4.170 0.002 0.000 0.290 257 I C -1.803 174.325 176.117 0.019 0.000 1.063 257 I CA -1.420 59.885 61.300 0.008 0.000 1.351 257 I CB 0.616 38.636 38.000 0.034 0.000 1.410 257 I HN 0.309 nan 8.210 nan 0.000 0.505 258 P HA 0.151 nan 4.420 nan 0.000 0.225 258 P C -1.024 176.303 177.300 0.044 0.000 1.813 258 P CA 0.084 63.203 63.100 0.031 0.000 1.013 258 P CB -0.148 31.563 31.700 0.019 0.000 1.961 259 D N 1.247 121.682 120.400 0.059 0.000 2.819 259 D HA 0.344 4.985 4.640 0.002 0.000 0.232 259 D C -1.880 174.466 176.300 0.076 0.000 1.160 259 D CA -2.369 51.666 54.000 0.058 0.000 0.858 259 D CB 1.885 42.716 40.800 0.051 0.000 1.610 259 D HN -0.216 nan 8.370 nan 0.000 0.481 260 P HA -0.043 nan 4.420 nan 0.000 0.219 260 P C 0.446 177.792 177.300 0.075 0.000 1.146 260 P CA 1.068 64.208 63.100 0.066 0.000 0.808 260 P CB 0.245 31.971 31.700 0.043 0.000 0.779 261 A N -0.410 122.451 122.820 0.068 0.000 1.871 261 A HA 0.191 4.513 4.320 0.002 0.000 0.211 261 A C 2.451 180.086 177.584 0.085 0.000 1.207 261 A CA 1.285 53.363 52.037 0.068 0.000 0.620 261 A CB -1.627 17.403 19.000 0.050 0.000 0.860 261 A HN 0.224 nan 8.150 nan 0.000 0.450 262 G N 1.058 109.905 108.800 0.078 0.000 2.462 262 G HA2 -0.289 3.672 3.960 0.002 0.000 0.220 262 G HA3 -0.289 3.672 3.960 0.002 0.000 0.220 262 G C 1.561 176.524 174.900 0.105 0.000 1.121 262 G CA 1.309 46.456 45.100 0.078 0.000 0.758 262 G HN 0.746 nan 8.290 nan 0.000 0.559 263 K N 0.336 120.825 120.400 0.149 0.000 2.211 263 K HA 0.040 4.362 4.320 0.002 0.000 0.204 263 K C 2.144 178.937 176.600 0.322 0.000 1.047 263 K CA 0.993 57.420 56.287 0.234 0.000 0.935 263 K CB -0.421 32.311 32.500 0.386 0.000 0.728 263 K HN 0.357 nan 8.250 nan 0.000 0.452 264 L N 0.940 122.322 121.223 0.265 0.000 2.275 264 L HA -0.108 4.234 4.340 0.002 0.000 0.215 264 L C 3.128 180.096 176.870 0.162 0.000 1.119 264 L CA 1.425 56.417 54.840 0.253 0.000 0.790 264 L CB -0.885 41.270 42.059 0.160 0.000 0.919 264 L HN 0.388 nan 8.230 nan 0.000 0.443 265 K N 0.192 120.662 120.400 0.117 0.000 2.074 265 K HA -0.283 4.038 4.320 0.002 0.000 0.209 265 K C 1.909 178.542 176.600 0.055 0.000 1.048 265 K CA 2.167 58.498 56.287 0.073 0.000 0.926 265 K CB -1.464 31.076 32.500 0.066 0.000 0.713 265 K HN 0.500 nan 8.250 nan 0.000 0.444 266 Y N -0.622 119.618 120.300 -0.100 0.000 2.176 266 Y HA 0.043 4.595 4.550 0.002 0.000 0.291 266 Y C 2.112 177.882 175.900 -0.215 0.000 1.122 266 Y CA 1.635 59.598 58.100 -0.228 0.000 1.128 266 Y CB 0.039 38.235 38.460 -0.439 0.000 1.005 266 Y HN 0.161 nan 8.280 nan 0.000 0.509 267 F N 0.416 120.419 119.950 0.088 0.000 2.206 267 F HA -0.050 4.479 4.527 0.002 0.000 0.298 267 F C 1.561 177.317 175.800 -0.074 0.000 1.090 267 F CA 1.174 59.167 58.000 -0.013 0.000 1.323 267 F CB -0.596 38.472 39.000 0.115 0.000 1.028 267 F HN 0.041 nan 8.300 nan 0.000 0.492 268 D N 0.000 120.479 120.400 0.132 0.000 6.856 268 D HA 0.000 4.641 4.640 0.002 0.000 0.175 268 D CA 0.000 54.042 54.000 0.069 0.000 0.868 268 D CB 0.000 40.845 40.800 0.075 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683