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 2w4e_1_A DATA FIRST_RESID 56 DATA SEQUENCE RPRGPRAVFI LPVTAQGEAV LIRQFRYPLR ATITEIVAGG VEKGEDLGAA DATA SEQUENCE AARELLEEVG GAASEWVPLP GFYPQPSISG VVFYPLLALG VTLGXXXXXX DATA SEQUENCE XXTIERVVLP LAEVYRMLEA GEIQDGPSSL TLWQARGELT RRGLL 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 56 R HA 0.000 nan 4.340 nan 0.000 0.208 56 R C 0.000 176.307 176.300 0.012 0.000 0.893 56 R CA 0.000 56.105 56.100 0.008 0.000 0.921 56 R CB 0.000 nan 30.300 nan 0.000 0.687 57 P HA 0.429 nan 4.420 nan 0.000 0.275 57 P C -0.542 176.773 177.300 0.024 0.000 1.276 57 P CA -0.342 62.770 63.100 0.020 0.000 0.782 57 P CB 0.606 32.319 31.700 0.021 0.000 0.851 58 R N 1.247 121.763 120.500 0.028 0.000 2.532 58 R HA 0.698 5.034 4.340 -0.006 0.000 0.297 58 R C 0.025 176.353 176.300 0.048 0.000 0.984 58 R CA -0.813 55.309 56.100 0.038 0.000 0.884 58 R CB 1.308 31.624 30.300 0.027 0.000 1.182 58 R HN 0.428 nan 8.270 nan 0.000 0.442 59 G N 2.895 111.734 108.800 0.066 0.000 2.684 59 G HA2 0.301 4.257 3.960 -0.006 0.000 0.255 59 G HA3 0.301 4.257 3.960 -0.006 0.000 0.255 59 G C -1.977 172.972 174.900 0.082 0.000 1.219 59 G CA -1.160 43.984 45.100 0.073 0.000 0.901 59 G HN 0.613 nan 8.290 nan 0.000 0.548 60 P HA 0.297 nan 4.420 nan 0.000 0.271 60 P C -0.651 176.730 177.300 0.135 0.000 1.218 60 P CA -0.043 63.114 63.100 0.095 0.000 0.780 60 P CB 1.034 32.788 31.700 0.090 0.000 0.901 61 R N 0.924 121.516 120.500 0.153 0.000 2.725 61 R HA 0.813 5.149 4.340 -0.006 0.000 0.277 61 R C -0.997 175.425 176.300 0.204 0.000 0.987 61 R CA -0.900 55.334 56.100 0.223 0.000 0.901 61 R CB 2.567 33.019 30.300 0.253 0.000 1.207 61 R HN 0.561 nan 8.270 nan 0.000 0.463 62 A N 1.608 124.582 122.820 0.256 0.000 2.454 62 A HA 0.704 5.021 4.320 -0.006 0.000 0.302 62 A C -1.100 176.557 177.584 0.122 0.000 1.079 62 A CA -0.658 51.434 52.037 0.092 0.000 0.731 62 A CB 1.930 20.895 19.000 -0.059 0.000 1.299 62 A HN 0.353 nan 8.150 nan 0.000 0.413 63 V N 1.071 120.989 119.914 0.006 0.000 2.547 63 V HA 0.589 4.706 4.120 -0.006 0.000 0.299 63 V C -1.077 174.991 176.094 -0.044 0.000 1.040 63 V CA -0.167 62.178 62.300 0.074 0.000 0.913 63 V CB 1.307 33.136 31.823 0.010 0.000 0.992 63 V HN 0.722 nan 8.190 nan 0.000 0.449 64 F N 4.453 124.386 119.950 -0.028 0.000 2.520 64 F HA 0.687 5.210 4.527 -0.007 0.000 0.322 64 F C -0.326 175.531 175.800 0.095 0.000 1.103 64 F CA -0.581 57.414 58.000 -0.008 0.000 0.926 64 F CB 1.946 40.946 39.000 -0.001 0.000 1.154 64 F HN 0.221 nan 8.300 nan 0.000 0.453 65 I N 4.540 125.227 120.570 0.196 0.000 2.439 65 I HA 0.264 4.430 4.170 -0.006 0.000 0.285 65 I C -1.140 175.067 176.117 0.150 0.000 1.021 65 I CA -0.589 60.842 61.300 0.218 0.000 1.091 65 I CB 1.776 39.922 38.000 0.244 0.000 1.242 65 I HN 0.306 nan 8.210 nan 0.000 0.439 66 L N 9.885 131.193 121.223 0.142 0.000 2.268 66 L HA 0.638 4.975 4.340 -0.006 0.000 0.289 66 L C -2.572 174.307 176.870 0.015 0.000 1.064 66 L CA -1.708 53.179 54.840 0.079 0.000 0.824 66 L CB 0.171 42.284 42.059 0.090 0.000 1.202 66 L HN 0.267 nan 8.230 nan 0.000 0.433 67 P HA 0.369 nan 4.420 nan 0.000 0.296 67 P C -1.339 175.925 177.300 -0.059 0.000 1.306 67 P CA -0.395 62.661 63.100 -0.074 0.000 0.818 67 P CB 1.727 33.392 31.700 -0.058 0.000 0.969 68 V N 2.975 122.839 119.914 -0.084 0.000 2.588 68 V HA 0.429 4.545 4.120 -0.006 0.000 0.304 68 V C 0.664 176.716 176.094 -0.070 0.000 1.042 68 V CA -0.515 61.752 62.300 -0.054 0.000 0.877 68 V CB 1.939 33.742 31.823 -0.034 0.000 0.996 68 V HN 0.655 nan 8.190 nan 0.000 0.425 69 T N 1.931 116.456 114.554 -0.049 0.000 2.788 69 T HA 0.479 4.826 4.350 -0.006 0.000 0.287 69 T C 1.494 176.168 174.700 -0.044 0.000 1.007 69 T CA 0.218 62.289 62.100 -0.049 0.000 1.005 69 T CB 1.444 70.291 68.868 -0.034 0.000 1.012 69 T HN 0.903 nan 8.240 nan 0.000 0.530 70 A N 0.446 123.241 122.820 -0.041 0.000 1.986 70 A HA -0.124 4.192 4.320 -0.006 0.000 0.220 70 A C 2.209 179.778 177.584 -0.026 0.000 1.171 70 A CA 1.582 53.599 52.037 -0.034 0.000 0.640 70 A CB -1.028 17.955 19.000 -0.029 0.000 0.811 70 A HN 0.777 nan 8.150 nan 0.000 0.451 71 Q N -1.375 118.411 119.800 -0.023 0.000 2.444 71 Q HA 0.301 4.638 4.340 -0.006 0.000 0.206 71 Q C 1.059 177.050 176.000 -0.016 0.000 0.948 71 Q CA 0.731 56.524 55.803 -0.018 0.000 0.946 71 Q CB -0.195 28.534 28.738 -0.015 0.000 1.027 71 Q HN 0.950 nan 8.270 nan 0.000 0.513 72 G N 0.723 109.512 108.800 -0.018 0.000 2.225 72 G HA2 -0.286 3.671 3.960 -0.006 0.000 0.264 72 G HA3 -0.286 3.671 3.960 -0.006 0.000 0.264 72 G C -0.622 174.277 174.900 -0.003 0.000 1.060 72 G CA 0.106 45.199 45.100 -0.012 0.000 0.833 72 G HN 0.354 nan 8.290 nan 0.000 0.498 73 E N -0.213 119.983 120.200 -0.007 0.000 2.191 73 E HA 0.686 5.033 4.350 -0.006 0.000 0.274 73 E C 0.490 177.087 176.600 -0.005 0.000 0.948 73 E CA -0.239 56.159 56.400 -0.003 0.000 0.802 73 E CB 1.684 31.378 29.700 -0.009 0.000 1.137 73 E HN 0.646 nan 8.360 nan 0.000 0.397 74 A N 2.150 124.970 122.820 0.000 0.000 2.327 74 A HA 0.376 4.692 4.320 -0.006 0.000 0.283 74 A C -0.251 177.324 177.584 -0.015 0.000 1.127 74 A CA -0.616 51.416 52.037 -0.007 0.000 0.810 74 A CB 0.586 19.579 19.000 -0.012 0.000 1.066 74 A HN 0.417 nan 8.150 nan 0.000 0.492 75 V N 4.689 124.593 119.914 -0.018 0.000 2.288 75 V HA 0.251 4.367 4.120 -0.006 0.000 0.266 75 V C 0.112 176.199 176.094 -0.012 0.000 1.048 75 V CA 0.051 62.341 62.300 -0.016 0.000 0.842 75 V CB -0.387 31.424 31.823 -0.020 0.000 1.064 75 V HN 0.706 nan 8.190 nan 0.000 0.472 76 L N 5.458 126.674 121.223 -0.012 0.000 2.400 76 L HA 0.725 5.061 4.340 -0.006 0.000 0.264 76 L C -0.060 176.808 176.870 -0.004 0.000 1.061 76 L CA -0.857 53.977 54.840 -0.009 0.000 0.799 76 L CB 1.675 43.724 42.059 -0.016 0.000 1.240 76 L HN 0.549 nan 8.230 nan 0.000 0.461 77 I N -1.684 118.886 120.570 0.001 0.000 2.785 77 I HA 0.568 4.735 4.170 -0.006 0.000 0.302 77 I C -0.910 175.215 176.117 0.015 0.000 1.069 77 I CA -0.945 60.359 61.300 0.007 0.000 1.045 77 I CB 2.214 40.216 38.000 0.004 0.000 1.236 77 I HN 0.519 nan 8.210 nan 0.000 0.429 78 R N 3.409 123.923 120.500 0.023 0.000 2.310 78 R HA 0.425 4.761 4.340 -0.006 0.000 0.324 78 R C -1.061 175.271 176.300 0.053 0.000 0.955 78 R CA -0.565 55.556 56.100 0.035 0.000 0.830 78 R CB 1.924 32.245 30.300 0.036 0.000 1.154 78 R HN 0.666 nan 8.270 nan 0.000 0.458 79 Q N 3.202 123.038 119.800 0.059 0.000 2.340 79 Q HA 0.246 4.583 4.340 -0.006 0.000 0.268 79 Q C -1.213 174.858 176.000 0.118 0.000 1.031 79 Q CA -0.795 55.059 55.803 0.086 0.000 0.804 79 Q CB 1.315 30.086 28.738 0.055 0.000 1.286 79 Q HN 0.475 nan 8.270 nan 0.000 0.448 80 F N 3.879 123.847 119.950 0.030 0.000 2.578 80 F HA 0.187 4.712 4.527 -0.003 0.000 0.376 80 F C -0.528 175.308 175.800 0.061 0.000 1.085 80 F CA 0.394 58.420 58.000 0.043 0.000 1.260 80 F CB 0.446 39.474 39.000 0.047 0.000 1.095 80 F HN 0.429 nan 8.300 nan 0.000 0.573 81 R N 6.582 126.721 120.500 -0.602 0.000 2.439 81 R HA 0.077 4.413 4.340 -0.006 0.000 0.310 81 R C 0.163 176.112 176.300 -0.586 0.000 0.955 81 R CA -0.692 55.180 56.100 -0.380 0.000 0.853 81 R CB 0.594 30.788 30.300 -0.176 0.000 1.171 81 R HN 0.881 nan 8.270 nan 0.000 0.449 82 Y N 5.037 125.121 120.300 -0.359 0.000 2.207 82 Y HA -0.105 4.439 4.550 -0.010 0.000 0.287 82 Y C -0.833 174.980 175.900 -0.145 0.000 1.156 82 Y CA 1.875 59.863 58.100 -0.187 0.000 1.182 82 Y CB -0.549 37.938 38.460 0.045 0.000 0.979 82 Y HN 0.449 nan 8.280 nan 0.000 0.521 83 P HA -0.100 nan 4.420 nan 0.000 0.230 83 P C 1.067 178.249 177.300 -0.196 0.000 1.158 83 P CA 1.415 64.439 63.100 -0.126 0.000 0.769 83 P CB -0.028 31.667 31.700 -0.009 0.000 0.807 84 L N -2.029 119.044 121.223 -0.250 0.000 2.513 84 L HA 0.187 4.524 4.340 -0.006 0.000 0.222 84 L C 0.541 177.259 176.870 -0.253 0.000 1.096 84 L CA -0.166 54.541 54.840 -0.221 0.000 0.857 84 L CB -0.301 41.640 42.059 -0.197 0.000 1.026 84 L HN -0.172 nan 8.230 nan 0.000 0.469 85 R N 0.219 120.489 120.500 -0.382 0.000 3.502 85 R HA -0.176 4.160 4.340 -0.006 0.000 0.266 85 R C -0.179 176.065 176.300 -0.093 0.000 1.077 85 R CA 0.824 56.792 56.100 -0.219 0.000 0.718 85 R CB -2.390 27.887 30.300 -0.039 0.000 1.120 85 R HN 0.475 nan 8.270 nan 0.000 0.457 86 A N -1.368 121.218 122.820 -0.391 0.000 2.599 86 A HA 0.662 4.978 4.320 -0.006 0.000 0.290 86 A C 0.159 177.639 177.584 -0.173 0.000 1.101 86 A CA -0.031 51.953 52.037 -0.087 0.000 0.674 86 A CB 1.186 20.158 19.000 -0.045 0.000 1.277 86 A HN 0.256 nan 8.150 nan 0.000 0.419 87 T N -0.960 113.621 114.554 0.046 0.000 2.874 87 T HA 0.696 5.043 4.350 -0.006 0.000 0.281 87 T C -0.018 174.682 174.700 0.000 0.000 0.994 87 T CA -0.254 61.875 62.100 0.048 0.000 1.015 87 T CB 0.934 69.873 68.868 0.118 0.000 1.028 87 T HN 1.469 nan 8.240 nan 0.000 0.523 88 I N 0.112 120.686 120.570 0.006 0.000 2.775 88 I HA 0.362 4.529 4.170 -0.006 0.000 0.295 88 I C -0.746 175.382 176.117 0.017 0.000 1.287 88 I CA -0.697 60.605 61.300 0.005 0.000 1.029 88 I CB 2.344 40.341 38.000 -0.005 0.000 1.282 88 I HN 0.760 nan 8.210 nan 0.000 0.426 89 T N 5.917 120.478 114.554 0.013 0.000 2.799 89 T HA 0.289 4.635 4.350 -0.006 0.000 0.296 89 T C -0.564 174.148 174.700 0.021 0.000 0.947 89 T CA 0.015 62.120 62.100 0.010 0.000 1.141 89 T CB 0.172 69.036 68.868 -0.006 0.000 0.891 89 T HN 0.517 nan 8.240 nan 0.000 0.533 90 E N 1.648 121.864 120.200 0.027 0.000 2.393 90 E HA 0.528 4.874 4.350 -0.006 0.000 0.273 90 E C 0.112 176.737 176.600 0.041 0.000 0.918 90 E CA -0.985 55.446 56.400 0.053 0.000 0.773 90 E CB 1.983 31.721 29.700 0.063 0.000 1.275 90 E HN 0.640 nan 8.360 nan 0.000 0.451 91 I N -1.955 118.662 120.570 0.078 0.000 3.276 91 I HA 0.342 4.508 4.170 -0.006 0.000 0.306 91 I C 0.083 176.205 176.117 0.009 0.000 1.060 91 I CA -1.019 60.319 61.300 0.062 0.000 1.133 91 I CB 0.432 38.502 38.000 0.116 0.000 1.473 91 I HN 0.107 nan 8.210 nan 0.000 0.649 92 V N 2.019 121.923 119.914 -0.016 0.000 2.715 92 V HA 0.565 4.681 4.120 -0.006 0.000 0.299 92 V C 0.532 176.480 176.094 -0.242 0.000 1.054 92 V CA 0.481 62.731 62.300 -0.084 0.000 1.077 92 V CB 0.298 32.106 31.823 -0.025 0.000 0.972 92 V HN 0.983 nan 8.190 nan 0.000 0.484 93 A N 3.170 125.768 122.820 -0.371 0.000 2.608 93 A HA 0.953 5.270 4.320 -0.006 0.000 0.292 93 A C -0.365 176.939 177.584 -0.467 0.000 1.066 93 A CA -0.009 51.602 52.037 -0.710 0.000 0.676 93 A CB 1.876 19.882 19.000 -1.658 0.000 1.277 93 A HN 1.599 nan 8.150 nan 0.000 0.413 94 G N -0.922 107.613 108.800 -0.443 0.000 2.489 94 G HA2 0.640 4.597 3.960 -0.006 0.000 0.291 94 G HA3 0.640 4.597 3.960 -0.006 0.000 0.291 94 G C -0.116 174.678 174.900 -0.177 0.000 1.487 94 G CA 0.276 45.227 45.100 -0.247 0.000 0.795 94 G HN 1.656 nan 8.290 nan 0.000 0.513 95 G N -1.082 107.662 108.800 -0.093 0.000 2.544 95 G HA2 0.509 4.465 3.960 -0.006 0.000 0.242 95 G HA3 0.509 4.465 3.960 -0.006 0.000 0.242 95 G C 0.010 174.893 174.900 -0.027 0.000 1.247 95 G CA -0.154 44.928 45.100 -0.030 0.000 0.840 95 G HN 1.007 nan 8.290 nan 0.000 0.578 96 V N 2.215 122.129 119.914 0.001 0.000 2.461 96 V HA 0.149 4.265 4.120 -0.006 0.000 0.275 96 V C 0.644 176.733 176.094 -0.008 0.000 1.047 96 V CA -0.405 61.888 62.300 -0.012 0.000 0.955 96 V CB 1.018 32.840 31.823 -0.001 0.000 0.988 96 V HN 0.832 nan 8.190 nan 0.000 0.471 97 E N 3.072 123.259 120.200 -0.022 0.000 2.391 97 E HA 0.093 4.439 4.350 -0.006 0.000 0.255 97 E C 1.178 177.769 176.600 -0.015 0.000 1.187 97 E CA -0.291 56.099 56.400 -0.017 0.000 0.941 97 E CB 0.598 30.285 29.700 -0.022 0.000 1.010 97 E HN 0.592 nan 8.360 nan 0.000 0.458 98 K N 1.097 121.491 120.400 -0.010 0.000 2.000 98 K HA -0.182 4.135 4.320 -0.006 0.000 0.218 98 K C 1.108 177.699 176.600 -0.015 0.000 1.053 98 K CA 1.893 58.176 56.287 -0.008 0.000 0.946 98 K CB -0.451 32.045 32.500 -0.006 0.000 0.723 98 K HN 0.615 nan 8.250 nan 0.000 0.446 99 G N 1.309 110.098 108.800 -0.020 0.000 3.702 99 G HA2 0.062 4.019 3.960 -0.006 0.000 0.288 99 G HA3 0.062 4.019 3.960 -0.006 0.000 0.288 99 G C -0.646 174.233 174.900 -0.035 0.000 1.193 99 G CA -0.359 44.726 45.100 -0.025 0.000 0.952 99 G HN 0.358 nan 8.290 nan 0.000 0.544 100 E N 0.683 120.858 120.200 -0.041 0.000 2.166 100 E HA 0.239 4.585 4.350 -0.006 0.000 0.275 100 E C -0.982 175.573 176.600 -0.075 0.000 0.941 100 E CA -0.726 55.640 56.400 -0.057 0.000 0.784 100 E CB 1.380 31.047 29.700 -0.056 0.000 1.115 100 E HN 0.128 nan 8.360 nan 0.000 0.399 101 D N 2.734 123.080 120.400 -0.091 0.000 2.344 101 D HA 0.030 4.667 4.640 -0.006 0.000 0.244 101 D C 0.993 177.201 176.300 -0.153 0.000 1.134 101 D CA -0.183 53.747 54.000 -0.117 0.000 0.930 101 D CB 1.132 41.864 40.800 -0.113 0.000 1.175 101 D HN 0.310 nan 8.370 nan 0.000 0.437 102 L N 2.397 123.506 121.223 -0.191 0.000 2.017 102 L HA 0.061 4.398 4.340 -0.006 0.000 0.208 102 L C 2.551 179.267 176.870 -0.257 0.000 1.073 102 L CA 1.986 56.692 54.840 -0.224 0.000 0.745 102 L CB -1.062 40.819 42.059 -0.296 0.000 0.894 102 L HN 0.662 nan 8.230 nan 0.000 0.432 103 G N -0.720 107.909 108.800 -0.284 0.000 2.469 103 G HA2 -0.254 3.703 3.960 -0.006 0.000 0.219 103 G HA3 -0.254 3.703 3.960 -0.006 0.000 0.219 103 G C 1.706 176.353 174.900 -0.421 0.000 1.150 103 G CA 1.040 45.892 45.100 -0.412 0.000 0.763 103 G HN 0.509 nan 8.290 nan 0.000 0.561 104 A N 0.926 123.590 122.820 -0.261 0.000 1.898 104 A HA 0.434 4.750 4.320 -0.006 0.000 0.214 104 A C 2.816 180.297 177.584 -0.170 0.000 1.183 104 A CA 1.893 53.814 52.037 -0.194 0.000 0.622 104 A CB -0.729 18.194 19.000 -0.127 0.000 0.824 104 A HN 0.770 nan 8.150 nan 0.000 0.444 105 A N 0.210 122.934 122.820 -0.160 0.000 1.908 105 A HA 0.086 4.403 4.320 -0.006 0.000 0.218 105 A C 2.507 180.007 177.584 -0.140 0.000 1.181 105 A CA 2.290 54.252 52.037 -0.125 0.000 0.627 105 A CB -1.083 17.854 19.000 -0.105 0.000 0.818 105 A HN 1.047 nan 8.150 nan 0.000 0.445 106 A N -0.136 122.545 122.820 -0.232 0.000 1.865 106 A HA 0.099 4.416 4.320 -0.006 0.000 0.217 106 A C 2.558 180.062 177.584 -0.135 0.000 1.191 106 A CA 2.460 54.343 52.037 -0.257 0.000 0.623 106 A CB -1.185 17.467 19.000 -0.579 0.000 0.826 106 A HN 1.155 nan 8.150 nan 0.000 0.444 107 A N -0.521 122.158 122.820 -0.236 0.000 1.902 107 A HA -0.185 4.131 4.320 -0.006 0.000 0.217 107 A C 2.269 179.890 177.584 0.062 0.000 1.181 107 A CA 1.835 53.910 52.037 0.063 0.000 0.623 107 A CB -0.551 18.459 19.000 0.017 0.000 0.818 107 A HN 0.575 nan 8.150 nan 0.000 0.443 108 R N -0.542 119.950 120.500 -0.013 0.000 2.083 108 R HA -0.224 4.112 4.340 -0.006 0.000 0.237 108 R C 2.137 178.439 176.300 0.003 0.000 1.137 108 R CA 2.030 58.125 56.100 -0.008 0.000 0.951 108 R CB -0.278 30.001 30.300 -0.034 0.000 0.851 108 R HN 0.477 nan 8.270 nan 0.000 0.434 109 E N 0.559 120.755 120.200 -0.006 0.000 2.051 109 E HA -0.181 4.165 4.350 -0.006 0.000 0.192 109 E C 1.855 178.468 176.600 0.022 0.000 0.991 109 E CA 1.070 57.462 56.400 -0.012 0.000 0.799 109 E CB -0.338 29.336 29.700 -0.043 0.000 0.748 109 E HN 0.281 nan 8.360 nan 0.000 0.449 110 L N -0.036 121.238 121.223 0.086 0.000 2.012 110 L HA -0.128 4.208 4.340 -0.006 0.000 0.210 110 L C 2.203 179.111 176.870 0.064 0.000 1.073 110 L CA 1.532 56.435 54.840 0.105 0.000 0.748 110 L CB -0.786 41.405 42.059 0.219 0.000 0.891 110 L HN 0.301 nan 8.230 nan 0.000 0.431 111 L N -0.260 121.003 121.223 0.066 0.000 1.994 111 L HA -0.217 4.119 4.340 -0.006 0.000 0.208 111 L C 2.443 179.325 176.870 0.020 0.000 1.071 111 L CA 1.969 56.833 54.840 0.040 0.000 0.745 111 L CB -0.814 41.269 42.059 0.040 0.000 0.892 111 L HN 0.421 nan 8.230 nan 0.000 0.431 112 E N -0.949 119.257 120.200 0.011 0.000 2.072 112 E HA -0.206 4.140 4.350 -0.006 0.000 0.191 112 E C 2.074 178.672 176.600 -0.003 0.000 0.985 112 E CA 1.346 57.747 56.400 0.000 0.000 0.801 112 E CB -0.091 29.605 29.700 -0.008 0.000 0.750 112 E HN 0.605 nan 8.360 nan 0.000 0.452 113 E N 0.134 120.331 120.200 -0.005 0.000 2.122 113 E HA -0.081 4.265 4.350 -0.006 0.000 0.190 113 E C 1.767 178.365 176.600 -0.004 0.000 0.977 113 E CA 1.325 57.719 56.400 -0.011 0.000 0.820 113 E CB 0.647 30.332 29.700 -0.026 0.000 0.770 113 E HN 0.207 nan 8.360 nan 0.000 0.462 114 V N -4.648 115.266 119.914 0.001 0.000 3.382 114 V HA 0.458 4.574 4.120 -0.006 0.000 0.296 114 V C 0.794 176.890 176.094 0.002 0.000 1.529 114 V CA 0.141 62.441 62.300 0.001 0.000 1.048 114 V CB 0.452 32.274 31.823 -0.002 0.000 0.878 114 V HN 0.178 nan 8.190 nan 0.000 0.442 115 G N 0.270 109.074 108.800 0.007 0.000 2.272 115 G HA2 -0.003 3.953 3.960 -0.006 0.000 0.280 115 G HA3 -0.003 3.953 3.960 -0.006 0.000 0.280 115 G C 0.405 175.310 174.900 0.009 0.000 1.067 115 G CA 0.315 45.420 45.100 0.008 0.000 0.902 115 G HN 1.532 nan 8.290 nan 0.000 0.500 116 G N -1.202 107.608 108.800 0.016 0.000 2.454 116 G HA2 0.991 4.948 3.960 -0.006 0.000 0.329 116 G HA3 0.991 4.948 3.960 -0.006 0.000 0.329 116 G C -0.217 174.700 174.900 0.028 0.000 1.177 116 G CA 0.041 45.147 45.100 0.009 0.000 0.951 116 G HN 1.621 nan 8.290 nan 0.000 0.485 117 A N -0.422 122.405 122.820 0.010 0.000 2.498 117 A HA 0.929 5.245 4.320 -0.006 0.000 0.298 117 A C -0.274 177.286 177.584 -0.041 0.000 1.075 117 A CA -0.159 51.897 52.037 0.033 0.000 0.714 117 A CB 1.741 20.765 19.000 0.040 0.000 1.299 117 A HN 1.949 nan 8.150 nan 0.000 0.407 118 A N 0.270 123.048 122.820 -0.071 0.000 2.355 118 A HA 0.661 4.977 4.320 -0.006 0.000 0.324 118 A C 1.050 178.533 177.584 -0.170 0.000 1.117 118 A CA 0.188 52.057 52.037 -0.279 0.000 0.785 118 A CB 1.048 19.551 19.000 -0.830 0.000 1.254 118 A HN 1.965 nan 8.150 nan 0.000 0.453 119 S N 0.667 116.267 115.700 -0.167 0.000 2.425 119 S HA 0.066 4.532 4.470 -0.006 0.000 0.225 119 S C 0.507 175.061 174.600 -0.075 0.000 1.024 119 S CA 1.128 59.279 58.200 -0.082 0.000 0.951 119 S CB -0.065 63.096 63.200 -0.065 0.000 0.796 119 S HN 0.824 nan 8.310 nan 0.000 0.498 120 E N -1.123 118.965 120.200 -0.188 0.000 2.343 120 E HA 0.438 4.785 4.350 -0.006 0.000 0.278 120 E C -2.259 174.185 176.600 -0.261 0.000 0.910 120 E CA -0.882 55.454 56.400 -0.105 0.000 0.757 120 E CB 1.367 31.038 29.700 -0.049 0.000 1.218 120 E HN 0.421 nan 8.360 nan 0.000 0.435 121 W N 2.673 123.983 121.300 0.017 0.000 2.656 121 W HA 0.519 5.175 4.660 -0.007 0.000 0.327 121 W C -1.017 175.519 176.519 0.028 0.000 1.041 121 W CA -0.612 56.747 57.345 0.023 0.000 1.229 121 W CB 1.999 31.469 29.460 0.018 0.000 1.397 121 W HN 0.167 nan 8.180 nan 0.000 0.479 122 V N 5.170 125.237 119.914 0.254 0.000 2.376 122 V HA 0.353 4.470 4.120 -0.006 0.000 0.287 122 V C -2.178 174.034 176.094 0.197 0.000 1.015 122 V CA -2.255 60.150 62.300 0.175 0.000 0.834 122 V CB 1.360 33.248 31.823 0.108 0.000 1.001 122 V HN 0.265 nan 8.190 nan 0.000 0.428 123 P HA 0.426 nan 4.420 nan 0.000 0.275 123 P C -0.707 176.687 177.300 0.157 0.000 1.228 123 P CA -0.060 63.139 63.100 0.166 0.000 0.786 123 P CB 0.915 32.685 31.700 0.117 0.000 0.927 124 L N 3.440 124.773 121.223 0.183 0.000 2.279 124 L HA 0.563 4.899 4.340 -0.006 0.000 0.262 124 L C -2.289 174.693 176.870 0.186 0.000 1.019 124 L CA -2.724 52.219 54.840 0.172 0.000 0.823 124 L CB 1.625 43.795 42.059 0.185 0.000 1.358 124 L HN 0.133 nan 8.230 nan 0.000 0.432 125 P HA 0.066 nan 4.420 nan 0.000 0.266 125 P C -0.129 177.284 177.300 0.189 0.000 1.215 125 P CA -0.072 63.120 63.100 0.153 0.000 0.763 125 P CB 0.435 32.203 31.700 0.114 0.000 0.806 126 G N 3.192 112.061 108.800 0.115 0.000 2.559 126 G HA2 0.400 4.356 3.960 -0.006 0.000 0.235 126 G HA3 0.400 4.356 3.960 -0.006 0.000 0.235 126 G C -0.615 174.221 174.900 -0.107 0.000 1.266 126 G CA -0.155 44.854 45.100 -0.151 0.000 0.847 126 G HN 0.518 nan 8.290 nan 0.000 0.583 127 F N -1.164 118.550 119.950 -0.393 0.000 2.668 127 F HA 0.596 5.117 4.527 -0.011 0.000 0.309 127 F C -1.630 173.885 175.800 -0.475 0.000 1.117 127 F CA -2.139 55.648 58.000 -0.355 0.000 0.951 127 F CB 1.185 40.085 39.000 -0.167 0.000 1.323 127 F HN 0.389 nan 8.300 nan 0.000 0.451 128 Y N 2.461 122.720 120.300 -0.068 0.000 2.350 128 Y HA 0.361 4.910 4.550 -0.002 0.000 0.340 128 Y C -1.592 174.237 175.900 -0.119 0.000 1.006 128 Y CA -1.927 56.045 58.100 -0.214 0.000 1.166 128 Y CB 0.742 39.123 38.460 -0.133 0.000 1.168 128 Y HN 0.430 nan 8.280 nan 0.000 0.502 129 P HA -0.124 nan 4.420 nan 0.000 0.222 129 P C -0.274 176.993 177.300 -0.055 0.000 1.153 129 P CA 1.170 64.190 63.100 -0.133 0.000 0.798 129 P CB 0.713 32.045 31.700 -0.613 0.000 0.796 130 Q N -0.505 119.246 119.800 -0.083 0.000 3.712 130 Q HA 0.170 4.507 4.340 -0.006 0.000 0.242 130 Q C -2.192 173.770 176.000 -0.064 0.000 0.837 130 Q CA -1.164 54.608 55.803 -0.051 0.000 0.826 130 Q CB 1.756 30.463 28.738 -0.051 0.000 1.529 130 Q HN 0.144 nan 8.270 nan 0.000 0.405 131 P HA -0.124 nan 4.420 nan 0.000 0.237 131 P C 1.147 178.360 177.300 -0.145 0.000 1.178 131 P CA 0.957 63.953 63.100 -0.174 0.000 0.766 131 P CB 0.395 31.951 31.700 -0.241 0.000 0.876 132 S N 0.609 116.256 115.700 -0.089 0.000 2.395 132 S HA -0.069 4.397 4.470 -0.006 0.000 0.225 132 S C 1.903 176.466 174.600 -0.062 0.000 1.027 132 S CA 0.911 59.069 58.200 -0.070 0.000 0.965 132 S CB -1.274 61.898 63.200 -0.047 0.000 0.812 132 S HN 0.324 nan 8.310 nan 0.000 0.482 133 I N -1.748 118.789 120.570 -0.054 0.000 4.181 133 I HA 0.464 4.631 4.170 -0.006 0.000 0.331 133 I C 0.394 176.487 176.117 -0.041 0.000 1.312 133 I CA -0.471 60.805 61.300 -0.040 0.000 1.146 133 I CB 0.637 38.623 38.000 -0.023 0.000 1.074 133 I HN 0.262 nan 8.210 nan 0.000 0.402 134 S N 0.525 116.190 115.700 -0.058 0.000 2.536 134 S HA 0.629 5.095 4.470 -0.006 0.000 0.271 134 S C 0.498 175.063 174.600 -0.058 0.000 1.134 134 S CA -0.108 58.064 58.200 -0.046 0.000 0.897 134 S CB 1.718 64.896 63.200 -0.037 0.000 1.094 134 S HN 0.295 nan 8.310 nan 0.000 0.473 135 G N 2.000 110.784 108.800 -0.026 0.000 3.088 135 G HA2 0.193 4.149 3.960 -0.006 0.000 0.212 135 G HA3 0.193 4.149 3.960 -0.006 0.000 0.212 135 G C 0.509 175.475 174.900 0.109 0.000 1.173 135 G CA 0.200 45.307 45.100 0.011 0.000 0.779 135 G HN 0.752 nan 8.290 nan 0.000 0.540 136 V N 1.119 121.061 119.914 0.046 0.000 2.763 136 V HA 0.294 4.410 4.120 -0.006 0.000 0.306 136 V C -0.036 176.019 176.094 -0.064 0.000 1.059 136 V CA -0.039 62.273 62.300 0.019 0.000 1.138 136 V CB 1.376 33.201 31.823 0.003 0.000 0.940 136 V HN -0.018 nan 8.190 nan 0.000 0.489 137 V N 7.568 127.425 119.914 -0.095 0.000 2.459 137 V HA 0.493 4.610 4.120 -0.006 0.000 0.295 137 V C -0.441 175.520 176.094 -0.222 0.000 1.029 137 V CA -0.692 61.370 62.300 -0.396 0.000 0.874 137 V CB 1.528 33.032 31.823 -0.531 0.000 0.985 137 V HN 0.689 nan 8.190 nan 0.000 0.438 138 F N 3.687 123.154 119.950 -0.805 0.000 2.415 138 F HA 0.551 5.078 4.527 0.000 0.000 0.348 138 F C -0.258 175.030 175.800 -0.853 0.000 1.119 138 F CA -1.632 55.912 58.000 -0.759 0.000 1.069 138 F CB 1.145 39.361 39.000 -1.307 0.000 1.124 138 F HN 0.394 nan 8.300 nan 0.000 0.472 139 Y N 4.575 124.872 120.300 -0.007 0.000 2.417 139 Y HA 0.351 4.899 4.550 -0.003 0.000 0.336 139 Y C -2.180 173.797 175.900 0.128 0.000 0.961 139 Y CA -2.653 55.463 58.100 0.025 0.000 1.215 139 Y CB 0.951 39.423 38.460 0.020 0.000 1.120 139 Y HN 0.296 nan 8.280 nan 0.000 0.499 140 P HA 0.376 nan 4.420 nan 0.000 0.288 140 P C -1.120 176.357 177.300 0.294 0.000 1.267 140 P CA -0.407 62.893 63.100 0.333 0.000 0.815 140 P CB 1.987 33.905 31.700 0.363 0.000 0.989 141 L N 2.657 124.061 121.223 0.301 0.000 2.401 141 L HA 0.460 4.796 4.340 -0.006 0.000 0.266 141 L C -0.243 176.791 176.870 0.274 0.000 0.991 141 L CA -0.943 54.084 54.840 0.312 0.000 0.818 141 L CB 1.907 44.216 42.059 0.416 0.000 1.321 141 L HN 0.210 nan 8.230 nan 0.000 0.413 142 L N 2.833 124.184 121.223 0.213 0.000 2.265 142 L HA 0.785 5.121 4.340 -0.006 0.000 0.288 142 L C -0.092 176.780 176.870 0.002 0.000 1.058 142 L CA -0.061 54.845 54.840 0.110 0.000 0.809 142 L CB 0.783 42.894 42.059 0.087 0.000 1.179 142 L HN 0.692 nan 8.230 nan 0.000 0.429 143 A N 6.696 129.410 122.820 -0.176 0.000 2.276 143 A HA 0.736 5.052 4.320 -0.006 0.000 0.316 143 A C -0.779 176.591 177.584 -0.357 0.000 1.229 143 A CA -0.546 51.149 52.037 -0.571 0.000 0.851 143 A CB 0.347 18.764 19.000 -0.972 0.000 1.165 143 A HN 0.761 nan 8.150 nan 0.000 0.513 144 L N 1.301 122.317 121.223 -0.345 0.000 2.304 144 L HA 0.738 5.074 4.340 -0.006 0.000 0.268 144 L C 1.338 178.090 176.870 -0.198 0.000 1.010 144 L CA -0.157 54.564 54.840 -0.200 0.000 0.813 144 L CB 1.419 43.403 42.059 -0.125 0.000 1.315 144 L HN 1.119 nan 8.230 nan 0.000 0.445 145 G N 0.858 109.583 108.800 -0.126 0.000 2.249 145 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.273 145 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.273 145 G C -0.072 174.763 174.900 -0.109 0.000 1.036 145 G CA 0.059 45.099 45.100 -0.100 0.000 0.824 145 G HN 0.281 nan 8.290 nan 0.000 0.504 146 V N 1.430 121.271 119.914 -0.121 0.000 2.572 146 V HA 0.531 4.648 4.120 -0.006 0.000 0.291 146 V C 1.120 177.175 176.094 -0.066 0.000 1.039 146 V CA 0.530 62.762 62.300 -0.112 0.000 1.055 146 V CB 1.013 32.761 31.823 -0.124 0.000 0.969 146 V HN 0.727 nan 8.190 nan 0.000 0.482 147 T N 3.909 118.433 114.554 -0.050 0.000 2.925 147 T HA 0.809 5.155 4.350 -0.006 0.000 0.285 147 T C -0.778 173.909 174.700 -0.021 0.000 1.021 147 T CA -0.816 61.266 62.100 -0.030 0.000 1.042 147 T CB 1.592 70.448 68.868 -0.021 0.000 1.037 147 T HN 0.355 nan 8.240 nan 0.000 0.481 148 L N 1.815 123.028 121.223 -0.016 0.000 2.404 148 L HA 0.660 4.996 4.340 -0.006 0.000 0.272 148 L C 0.703 177.569 176.870 -0.006 0.000 0.980 148 L CA -0.981 53.853 54.840 -0.010 0.000 0.836 148 L CB 1.928 43.980 42.059 -0.012 0.000 1.238 148 L HN 1.018 nan 8.230 nan 0.000 0.408 159 I N 1.893 122.492 120.570 0.048 0.000 2.474 159 I HA 0.564 4.730 4.170 -0.006 0.000 0.294 159 I C -0.655 175.479 176.117 0.028 0.000 1.005 159 I CA -0.620 60.704 61.300 0.039 0.000 1.113 159 I CB 2.251 40.264 38.000 0.023 0.000 1.289 159 I HN 0.241 nan 8.210 nan 0.000 0.436 160 E N 7.019 127.236 120.200 0.028 0.000 2.224 160 E HA 0.316 4.662 4.350 -0.006 0.000 0.265 160 E C -0.942 175.666 176.600 0.013 0.000 0.878 160 E CA -0.865 55.547 56.400 0.019 0.000 0.759 160 E CB 1.795 31.508 29.700 0.022 0.000 1.164 160 E HN 0.483 nan 8.360 nan 0.000 0.414 161 R N 3.308 123.812 120.500 0.007 0.000 2.438 161 R HA 0.289 4.625 4.340 -0.006 0.000 0.287 161 R C -1.200 175.100 176.300 0.001 0.000 1.077 161 R CA -0.117 55.984 56.100 0.003 0.000 1.034 161 R CB 0.885 31.185 30.300 -0.000 0.000 0.993 161 R HN 0.316 nan 8.270 nan 0.000 0.459 162 V N 5.591 125.504 119.914 -0.001 0.000 2.419 162 V HA 0.199 4.316 4.120 -0.006 0.000 0.287 162 V C -0.545 175.544 176.094 -0.008 0.000 1.017 162 V CA -0.771 61.527 62.300 -0.003 0.000 0.844 162 V CB 1.912 33.733 31.823 -0.003 0.000 1.011 162 V HN 0.485 nan 8.190 nan 0.000 0.429 163 V N 7.135 127.045 119.914 -0.008 0.000 2.350 163 V HA 0.527 4.643 4.120 -0.006 0.000 0.276 163 V C -0.165 175.923 176.094 -0.010 0.000 1.028 163 V CA -0.244 62.050 62.300 -0.010 0.000 0.860 163 V CB 1.335 33.153 31.823 -0.010 0.000 0.990 163 V HN 0.625 nan 8.190 nan 0.000 0.453 164 L N 6.764 127.980 121.223 -0.011 0.000 2.381 164 L HA 0.566 4.902 4.340 -0.006 0.000 0.268 164 L C -2.539 174.329 176.870 -0.004 0.000 0.997 164 L CA -2.135 52.699 54.840 -0.010 0.000 0.818 164 L CB 2.708 44.757 42.059 -0.017 0.000 1.310 164 L HN 0.379 nan 8.230 nan 0.000 0.416 165 P HA 0.027 nan 4.420 nan 0.000 0.265 165 P C 0.769 178.084 177.300 0.025 0.000 1.187 165 P CA 0.057 63.162 63.100 0.008 0.000 0.766 165 P CB 0.620 32.323 31.700 0.006 0.000 0.820 166 L N 2.334 123.584 121.223 0.045 0.000 2.127 166 L HA -0.252 4.084 4.340 -0.006 0.000 0.211 166 L C 2.300 179.263 176.870 0.155 0.000 1.089 166 L CA 1.869 56.776 54.840 0.113 0.000 0.757 166 L CB -0.760 41.364 42.059 0.109 0.000 0.899 166 L HN 0.457 nan 8.230 nan 0.000 0.434 167 A N -0.155 122.710 122.820 0.074 0.000 1.933 167 A HA -0.256 4.060 4.320 -0.006 0.000 0.218 167 A C 2.188 179.808 177.584 0.061 0.000 1.175 167 A CA 1.924 53.998 52.037 0.061 0.000 0.628 167 A CB -0.391 18.621 19.000 0.021 0.000 0.814 167 A HN 0.392 nan 8.150 nan 0.000 0.444 168 E N 0.033 120.253 120.200 0.033 0.000 2.072 168 E HA -0.097 4.250 4.350 -0.006 0.000 0.191 168 E C 1.809 178.397 176.600 -0.019 0.000 0.985 168 E CA 1.487 57.891 56.400 0.008 0.000 0.801 168 E CB -0.464 29.235 29.700 -0.002 0.000 0.750 168 E HN 0.238 nan 8.360 nan 0.000 0.452 169 V N 0.237 120.133 119.914 -0.031 0.000 2.287 169 V HA -0.277 3.839 4.120 -0.006 0.000 0.248 169 V C 1.996 177.925 176.094 -0.274 0.000 1.053 169 V CA 2.122 64.334 62.300 -0.147 0.000 1.027 169 V CB -0.747 30.969 31.823 -0.179 0.000 0.646 169 V HN 0.343 nan 8.190 nan 0.000 0.447 170 Y N -0.200 120.021 120.300 -0.130 0.000 2.373 170 Y HA -0.079 4.468 4.550 -0.006 0.000 0.293 170 Y C 2.671 178.483 175.900 -0.146 0.000 1.129 170 Y CA 1.475 59.461 58.100 -0.191 0.000 1.226 170 Y CB -0.279 38.064 38.460 -0.195 0.000 1.000 170 Y HN 0.071 nan 8.280 nan 0.000 0.549 171 R N 0.278 120.791 120.500 0.021 0.000 2.066 171 R HA -0.189 4.147 4.340 -0.006 0.000 0.232 171 R C 1.994 178.277 176.300 -0.029 0.000 1.131 171 R CA 1.770 57.873 56.100 0.004 0.000 0.955 171 R CB -0.329 29.976 30.300 0.009 0.000 0.851 171 R HN 0.320 nan 8.270 nan 0.000 0.432 172 M N 0.534 120.098 119.600 -0.060 0.000 2.073 172 M HA -0.236 4.240 4.480 -0.006 0.000 0.258 172 M C 2.321 178.567 176.300 -0.090 0.000 1.070 172 M CA 1.505 56.762 55.300 -0.071 0.000 1.103 172 M CB -0.481 32.067 32.600 -0.086 0.000 1.321 172 M HN 0.190 nan 8.290 nan 0.000 0.405 173 L N 0.648 121.759 121.223 -0.186 0.000 2.013 173 L HA -0.233 4.104 4.340 -0.006 0.000 0.212 173 L C 2.130 178.969 176.870 -0.052 0.000 1.073 173 L CA 2.030 56.733 54.840 -0.229 0.000 0.753 173 L CB -0.617 41.104 42.059 -0.564 0.000 0.890 173 L HN 0.302 nan 8.230 nan 0.000 0.432 174 E N -0.926 119.261 120.200 -0.022 0.000 2.106 174 E HA -0.126 4.220 4.350 -0.006 0.000 0.192 174 E C 2.026 178.686 176.600 0.101 0.000 0.984 174 E CA 0.900 57.371 56.400 0.117 0.000 0.806 174 E CB -0.250 29.513 29.700 0.105 0.000 0.750 174 E HN 0.633 nan 8.360 nan 0.000 0.458 175 A N 0.232 123.080 122.820 0.047 0.000 2.168 175 A HA 0.115 4.432 4.320 -0.006 0.000 0.215 175 A C 1.832 179.440 177.584 0.040 0.000 1.152 175 A CA 1.070 53.130 52.037 0.039 0.000 0.716 175 A CB -0.387 18.624 19.000 0.018 0.000 0.794 175 A HN 0.368 nan 8.150 nan 0.000 0.465 176 G N -0.911 107.918 108.800 0.049 0.000 2.176 176 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.253 176 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.253 176 G C 0.508 175.420 174.900 0.020 0.000 0.979 176 G CA 0.617 45.744 45.100 0.044 0.000 0.641 176 G HN 0.597 nan 8.290 nan 0.000 0.530 177 E N -0.342 119.859 120.200 0.003 0.000 2.427 177 E HA 0.122 4.469 4.350 -0.006 0.000 0.196 177 E C 0.954 177.545 176.600 -0.014 0.000 1.028 177 E CA 0.299 56.695 56.400 -0.007 0.000 0.864 177 E CB 0.186 29.878 29.700 -0.014 0.000 0.813 177 E HN 0.550 nan 8.360 nan 0.000 0.514 178 I N 2.196 122.753 120.570 -0.022 0.000 2.276 178 I HA 0.049 4.215 4.170 -0.006 0.000 0.290 178 I C 0.615 176.736 176.117 0.006 0.000 1.109 178 I CA 0.315 61.601 61.300 -0.024 0.000 1.229 178 I CB 0.779 38.739 38.000 -0.066 0.000 1.452 178 I HN 0.053 nan 8.210 nan 0.000 0.497 179 Q N 1.885 121.693 119.800 0.013 0.000 2.424 179 Q HA -0.039 4.297 4.340 -0.006 0.000 0.204 179 Q C 0.271 176.292 176.000 0.035 0.000 0.933 179 Q CA 0.285 56.101 55.803 0.023 0.000 0.929 179 Q CB 0.173 28.920 28.738 0.015 0.000 1.037 179 Q HN 0.566 nan 8.270 nan 0.000 0.511 180 D N 0.022 120.447 120.400 0.042 0.000 2.346 180 D HA 0.043 4.679 4.640 -0.006 0.000 0.260 180 D C 1.132 177.478 176.300 0.076 0.000 1.252 180 D CA 0.217 54.260 54.000 0.072 0.000 0.895 180 D CB 0.932 41.788 40.800 0.094 0.000 1.097 180 D HN 0.171 nan 8.370 nan 0.000 0.489 181 G N 4.339 113.187 108.800 0.080 0.000 2.433 181 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.216 181 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.216 181 G C -0.708 174.220 174.900 0.046 0.000 1.186 181 G CA 0.316 45.451 45.100 0.057 0.000 0.779 181 G HN 0.499 nan 8.290 nan 0.000 0.543 182 P HA -0.036 nan 4.420 nan 0.000 0.215 182 P C 2.240 179.565 177.300 0.041 0.000 1.153 182 P CA 1.647 64.804 63.100 0.094 0.000 0.853 182 P CB -0.075 31.571 31.700 -0.089 0.000 0.788 183 S N -0.735 115.040 115.700 0.125 0.000 2.368 183 S HA -0.108 4.358 4.470 -0.006 0.000 0.224 183 S C 2.072 176.697 174.600 0.041 0.000 1.029 183 S CA 1.554 59.832 58.200 0.131 0.000 0.988 183 S CB -1.004 62.271 63.200 0.125 0.000 0.838 183 S HN 0.173 nan 8.310 nan 0.000 0.462 184 S N 1.707 117.424 115.700 0.028 0.000 2.368 184 S HA -0.024 4.442 4.470 -0.006 0.000 0.225 184 S C 1.805 176.468 174.600 0.105 0.000 1.030 184 S CA 0.859 59.074 58.200 0.025 0.000 0.999 184 S CB -0.429 62.831 63.200 0.099 0.000 0.844 184 S HN 0.336 nan 8.310 nan 0.000 0.459 185 L N 1.975 123.215 121.223 0.028 0.000 2.093 185 L HA -0.043 4.293 4.340 -0.006 0.000 0.208 185 L C 2.145 179.025 176.870 0.017 0.000 1.085 185 L CA 1.851 56.665 54.840 -0.043 0.000 0.755 185 L CB -1.490 40.271 42.059 -0.496 0.000 0.904 185 L HN 0.193 nan 8.230 nan 0.000 0.435 186 T N -0.138 114.435 114.554 0.032 0.000 2.746 186 T HA -0.154 4.193 4.350 -0.006 0.000 0.267 186 T C 1.986 176.754 174.700 0.113 0.000 1.039 186 T CA 1.786 63.958 62.100 0.120 0.000 1.142 186 T CB -0.315 68.665 68.868 0.186 0.000 0.866 186 T HN 0.295 nan 8.240 nan 0.000 0.444 187 L N -0.998 120.242 121.223 0.028 0.000 2.046 187 L HA -0.080 4.256 4.340 -0.006 0.000 0.208 187 L C 2.450 179.365 176.870 0.074 0.000 1.077 187 L CA 1.461 56.261 54.840 -0.067 0.000 0.747 187 L CB -0.482 41.315 42.059 -0.437 0.000 0.896 187 L HN 0.361 nan 8.230 nan 0.000 0.432 188 W N 0.163 121.516 121.300 0.089 0.000 2.355 188 W HA -0.216 4.440 4.660 -0.007 0.000 0.309 188 W C 2.785 179.357 176.519 0.089 0.000 1.206 188 W CA 0.924 58.334 57.345 0.109 0.000 1.284 188 W CB -0.261 29.211 29.460 0.021 0.000 1.145 188 W HN 0.144 nan 8.180 nan 0.000 0.502 189 Q N -0.451 119.521 119.800 0.287 0.000 2.226 189 Q HA -0.122 4.214 4.340 -0.006 0.000 0.204 189 Q C 2.248 178.347 176.000 0.165 0.000 0.975 189 Q CA 1.417 57.333 55.803 0.188 0.000 0.866 189 Q CB -0.442 28.380 28.738 0.140 0.000 0.915 189 Q HN 0.299 nan 8.270 nan 0.000 0.440 190 A N 0.688 123.612 122.820 0.174 0.000 2.169 190 A HA -0.070 4.246 4.320 -0.006 0.000 0.212 190 A C 1.879 179.522 177.584 0.098 0.000 1.153 190 A CA 0.383 52.504 52.037 0.140 0.000 0.756 190 A CB -0.235 18.857 19.000 0.154 0.000 0.813 190 A HN 0.180 nan 8.150 nan 0.000 0.471 191 R N -0.118 120.446 120.500 0.107 0.000 2.081 191 R HA -0.111 4.225 4.340 -0.006 0.000 0.235 191 R C 2.216 178.474 176.300 -0.071 0.000 1.131 191 R CA 1.568 57.627 56.100 -0.068 0.000 0.960 191 R CB -0.607 29.675 30.300 -0.029 0.000 0.856 191 R HN 0.441 nan 8.270 nan 0.000 0.436 192 G N 0.501 109.310 108.800 0.014 0.000 2.459 192 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.217 192 G HA3 -0.342 3.614 3.960 -0.006 0.000 0.217 192 G C 1.253 176.149 174.900 -0.007 0.000 1.183 192 G CA 1.002 46.107 45.100 0.008 0.000 0.776 192 G HN 0.387 nan 8.290 nan 0.000 0.552 193 E N 0.446 120.653 120.200 0.011 0.000 2.070 193 E HA -0.119 4.227 4.350 -0.006 0.000 0.197 193 E C 2.546 179.135 176.600 -0.018 0.000 1.004 193 E CA 1.054 57.459 56.400 0.007 0.000 0.805 193 E CB -0.470 29.248 29.700 0.030 0.000 0.744 193 E HN 0.466 nan 8.360 nan 0.000 0.451 194 L N -0.339 120.859 121.223 -0.041 0.000 2.141 194 L HA -0.129 4.207 4.340 -0.006 0.000 0.209 194 L C 2.395 179.212 176.870 -0.088 0.000 1.094 194 L CA 1.518 56.317 54.840 -0.068 0.000 0.763 194 L CB -0.494 41.505 42.059 -0.099 0.000 0.908 194 L HN 0.183 nan 8.230 nan 0.000 0.437 195 T N -0.865 113.627 114.554 -0.103 0.000 2.812 195 T HA -0.113 4.234 4.350 -0.006 0.000 0.264 195 T C 2.029 176.697 174.700 -0.053 0.000 1.042 195 T CA 0.913 62.958 62.100 -0.092 0.000 1.140 195 T CB -0.129 68.684 68.868 -0.092 0.000 0.870 195 T HN 0.262 nan 8.240 nan 0.000 0.445 196 R N 0.993 121.471 120.500 -0.037 0.000 2.091 196 R HA 0.007 4.343 4.340 -0.006 0.000 0.238 196 R C 2.448 178.736 176.300 -0.021 0.000 1.136 196 R CA 1.168 57.255 56.100 -0.022 0.000 0.959 196 R CB -0.199 30.095 30.300 -0.010 0.000 0.856 196 R HN 0.328 nan 8.270 nan 0.000 0.437 197 R N -0.384 120.101 120.500 -0.024 0.000 2.323 197 R HA 0.037 4.373 4.340 -0.006 0.000 0.198 197 R C 1.027 177.311 176.300 -0.027 0.000 0.988 197 R CA 0.542 56.629 56.100 -0.022 0.000 1.041 197 R CB 0.256 30.543 30.300 -0.022 0.000 0.926 197 R HN 0.421 nan 8.270 nan 0.000 0.476 198 G N 0.905 109.684 108.800 -0.034 0.000 2.153 198 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.252 198 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.252 198 G C 0.603 175.480 174.900 -0.039 0.000 0.994 198 G CA 0.163 45.241 45.100 -0.035 0.000 0.698 198 G HN 0.306 nan 8.290 nan 0.000 0.521 199 L N -1.631 119.566 121.223 -0.045 0.000 2.270 199 L HA 0.373 4.709 4.340 -0.006 0.000 0.210 199 L C 1.602 178.440 176.870 -0.053 0.000 1.104 199 L CA 0.585 55.401 54.840 -0.041 0.000 0.804 199 L CB -0.110 41.928 42.059 -0.036 0.000 0.937 199 L HN 0.402 nan 8.230 nan 0.000 0.450 200 L N 0.000 121.170 121.223 -0.088 0.000 2.949 200 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 200 L CA 0.000 54.763 54.840 -0.129 0.000 0.813 200 L CB 0.000 41.895 42.059 -0.274 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502