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 1xvl_1_C DATA FIRST_RESID 52 DATA SEQUENCE EEKKKVLTTF TVLADMVQNV AGDKLVVESI TRIGAEIHGY EPTPSDIVKA DATA SEQUENCE QDADLILYNG MNLERWFEQF LGNVKDVPSV VLTEGIEPIP IADXXXXDKP DATA SEQUENCE NPHAWMSPRN ALVYVENIRQ AFVELDPDNA KYYNANAAVY SEQLKAIDXX DATA SEQUENCE XXXXXXXXXX XXXXXXXcEG AFSYLARDYX XXXXXXWPIN AEQQFTPKQV DATA SEQUENCE QTVIEEVKTN NVPTIFcEST VSDKXXXXXX XXXXXXXXXN LYVDSLSTEE DATA SEQUENCE GPVPTFLDLL EY 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 52 E HA 0.000 nan 4.350 nan 0.000 0.291 52 E C 0.000 176.592 176.600 -0.013 0.000 1.382 52 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 52 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 53 E N 0.540 120.729 120.200 -0.017 0.000 2.238 53 E HA 0.632 4.982 4.350 0.001 0.000 0.252 53 E C -1.572 175.012 176.600 -0.026 0.000 1.317 53 E CA -1.116 55.273 56.400 -0.018 0.000 0.921 53 E CB 1.375 31.067 29.700 -0.013 0.000 1.626 53 E HN 0.222 nan 8.360 nan 0.000 0.488 54 K N 0.669 121.053 120.400 -0.027 0.000 2.707 54 K HA 0.218 4.538 4.320 0.001 0.000 0.283 54 K C -1.311 175.267 176.600 -0.037 0.000 1.105 54 K CA -0.798 55.465 56.287 -0.038 0.000 1.018 54 K CB 0.874 33.348 32.500 -0.043 0.000 1.315 54 K HN 0.380 nan 8.250 nan 0.000 0.495 55 K N 2.867 123.242 120.400 -0.041 0.000 2.586 55 K HA -0.075 4.246 4.320 0.001 0.000 0.280 55 K C -0.625 175.949 176.600 -0.043 0.000 0.972 55 K CA 0.764 57.028 56.287 -0.039 0.000 1.040 55 K CB 0.212 32.680 32.500 -0.054 0.000 0.870 55 K HN 0.492 nan 8.250 nan 0.000 0.497 56 K N 0.930 121.321 120.400 -0.015 0.000 2.413 56 K HA 0.359 4.680 4.320 0.001 0.000 0.257 56 K C -0.742 175.874 176.600 0.028 0.000 0.946 56 K CA -0.791 55.494 56.287 -0.002 0.000 0.823 56 K CB 2.103 34.609 32.500 0.009 0.000 1.109 56 K HN 0.343 nan 8.250 nan 0.000 0.427 57 V N 4.334 124.270 119.914 0.038 0.000 2.409 57 V HA 0.475 4.596 4.120 0.001 0.000 0.291 57 V C -1.217 174.930 176.094 0.088 0.000 1.020 57 V CA -0.855 61.503 62.300 0.096 0.000 0.848 57 V CB 0.851 32.791 31.823 0.195 0.000 0.990 57 V HN 0.571 nan 8.190 nan 0.000 0.430 58 L N 5.405 126.693 121.223 0.108 0.000 2.379 58 L HA 0.725 5.065 4.340 0.001 0.000 0.269 58 L C 0.673 177.599 176.870 0.095 0.000 1.084 58 L CA 0.563 55.470 54.840 0.110 0.000 0.802 58 L CB 1.856 44.020 42.059 0.177 0.000 1.175 58 L HN 0.833 nan 8.230 nan 0.000 0.448 59 T N -0.793 113.791 114.554 0.051 0.000 2.876 59 T HA 0.287 4.637 4.350 0.001 0.000 0.289 59 T C 1.036 175.757 174.700 0.035 0.000 1.014 59 T CA -0.056 62.034 62.100 -0.017 0.000 0.986 59 T CB 1.671 70.456 68.868 -0.139 0.000 1.021 59 T HN 0.804 nan 8.240 nan 0.000 0.458 60 T N 0.366 114.957 114.554 0.062 0.000 2.720 60 T HA 0.016 4.366 4.350 0.001 0.000 0.268 60 T C 0.483 175.369 174.700 0.311 0.000 1.037 60 T CA 0.992 63.245 62.100 0.254 0.000 1.144 60 T CB -0.646 68.353 68.868 0.219 0.000 0.864 60 T HN 0.691 nan 8.240 nan 0.000 0.444 61 F N -1.207 118.658 119.950 -0.141 0.000 2.668 61 F HA 0.598 5.126 4.527 0.001 0.000 0.309 61 F C 1.246 176.922 175.800 -0.207 0.000 1.117 61 F CA -0.787 57.105 58.000 -0.181 0.000 0.951 61 F CB 0.694 39.575 39.000 -0.197 0.000 1.323 61 F HN -0.052 nan 8.300 nan 0.000 0.451 62 T N -1.145 113.348 114.554 -0.102 0.000 2.653 62 T HA -0.274 4.076 4.350 0.001 0.000 0.267 62 T C 1.596 176.100 174.700 -0.326 0.000 1.037 62 T CA 2.133 64.133 62.100 -0.168 0.000 1.159 62 T CB -1.150 67.695 68.868 -0.039 0.000 0.859 62 T HN 0.513 nan 8.240 nan 0.000 0.449 63 V N 2.020 121.675 119.914 -0.431 0.000 2.231 63 V HA -0.154 3.967 4.120 0.001 0.000 0.248 63 V C 2.833 178.439 176.094 -0.813 0.000 1.054 63 V CA 1.980 63.952 62.300 -0.547 0.000 1.015 63 V CB -0.962 30.491 31.823 -0.618 0.000 0.638 63 V HN 0.450 nan 8.190 nan 0.000 0.444 64 L N -0.200 120.240 121.223 -1.306 0.000 1.990 64 L HA -0.272 4.069 4.340 0.001 0.000 0.213 64 L C 2.800 179.317 176.870 -0.588 0.000 1.072 64 L CA 1.912 56.131 54.840 -1.035 0.000 0.755 64 L CB -0.900 40.487 42.059 -1.120 0.000 0.889 64 L HN 0.431 nan 8.230 nan 0.000 0.432 65 A N 0.100 122.631 122.820 -0.481 0.000 1.884 65 A HA -0.381 3.940 4.320 0.001 0.000 0.219 65 A C 1.935 179.397 177.584 -0.203 0.000 1.197 65 A CA 2.560 54.437 52.037 -0.266 0.000 0.637 65 A CB -0.985 17.892 19.000 -0.204 0.000 0.827 65 A HN 0.534 nan 8.150 nan 0.000 0.450 66 D N -1.125 119.154 120.400 -0.203 0.000 2.149 66 D HA -0.163 4.478 4.640 0.001 0.000 0.198 66 D C 2.005 178.231 176.300 -0.123 0.000 0.990 66 D CA 1.845 55.772 54.000 -0.121 0.000 0.839 66 D CB -0.169 40.600 40.800 -0.052 0.000 0.948 66 D HN 0.542 nan 8.370 nan 0.000 0.460 67 M N -0.624 118.875 119.600 -0.168 0.000 2.099 67 M HA -0.109 4.371 4.480 0.001 0.000 0.262 67 M C 2.215 178.443 176.300 -0.120 0.000 1.067 67 M CA 0.827 56.068 55.300 -0.098 0.000 1.124 67 M CB -0.120 32.328 32.600 -0.255 0.000 1.353 67 M HN -0.045 nan 8.290 nan 0.000 0.410 68 V N 0.421 120.255 119.914 -0.132 0.000 2.720 68 V HA -0.244 3.877 4.120 0.001 0.000 0.256 68 V C 2.275 178.398 176.094 0.048 0.000 1.082 68 V CA 1.753 64.041 62.300 -0.019 0.000 1.101 68 V CB -0.929 30.877 31.823 -0.029 0.000 0.693 68 V HN 0.479 nan 8.190 nan 0.000 0.479 69 Q N 1.062 120.826 119.800 -0.059 0.000 2.033 69 Q HA -0.114 4.227 4.340 0.001 0.000 0.196 69 Q C 2.070 178.005 176.000 -0.109 0.000 0.970 69 Q CA 1.717 57.480 55.803 -0.067 0.000 0.828 69 Q CB -0.563 28.122 28.738 -0.089 0.000 0.895 69 Q HN 0.566 nan 8.270 nan 0.000 0.440 70 N N -0.385 118.158 118.700 -0.263 0.000 2.247 70 N HA -0.153 4.587 4.740 0.001 0.000 0.189 70 N C 1.531 176.904 175.510 -0.229 0.000 1.009 70 N CA 1.667 54.454 53.050 -0.439 0.000 0.872 70 N CB 0.067 37.769 38.487 -1.308 0.000 0.980 70 N HN 0.177 nan 8.380 nan 0.000 0.436 71 V N 0.748 120.621 119.914 -0.068 0.000 2.500 71 V HA 0.007 4.128 4.120 0.001 0.000 0.243 71 V C 2.364 178.628 176.094 0.283 0.000 1.039 71 V CA 1.364 63.760 62.300 0.160 0.000 1.053 71 V CB -0.539 31.436 31.823 0.253 0.000 0.695 71 V HN 0.221 nan 8.190 nan 0.000 0.463 72 A N -0.480 122.458 122.820 0.197 0.000 1.898 72 A HA 0.332 4.652 4.320 0.001 0.000 0.216 72 A C 1.770 179.404 177.584 0.084 0.000 1.181 72 A CA 1.670 53.763 52.037 0.093 0.000 0.620 72 A CB -0.905 17.987 19.000 -0.180 0.000 0.819 72 A HN 1.069 nan 8.150 nan 0.000 0.442 73 G N 0.170 108.981 108.800 0.017 0.000 2.562 73 G HA2 -0.332 3.628 3.960 0.001 0.000 0.250 73 G HA3 -0.332 3.628 3.960 0.001 0.000 0.250 73 G C 0.336 175.207 174.900 -0.049 0.000 1.269 73 G CA 0.512 45.603 45.100 -0.015 0.000 0.919 73 G HN 0.922 nan 8.290 nan 0.000 0.574 74 D N 0.256 120.617 120.400 -0.065 0.000 2.349 74 D HA 0.040 4.680 4.640 0.001 0.000 0.224 74 D C 1.717 177.947 176.300 -0.117 0.000 1.029 74 D CA 0.879 54.832 54.000 -0.078 0.000 0.879 74 D CB 0.019 40.781 40.800 -0.064 0.000 0.906 74 D HN 0.506 nan 8.370 nan 0.000 0.528 75 K N -0.157 120.152 120.400 -0.152 0.000 2.288 75 K HA 0.162 4.483 4.320 0.001 0.000 0.201 75 K C 0.536 177.067 176.600 -0.115 0.000 1.048 75 K CA 0.634 56.805 56.287 -0.193 0.000 0.956 75 K CB 0.328 32.633 32.500 -0.324 0.000 0.746 75 K HN 0.200 nan 8.250 nan 0.000 0.461 76 L N -0.704 120.445 121.223 -0.124 0.000 2.424 76 L HA 0.363 4.703 4.340 0.001 0.000 0.258 76 L C -1.288 175.509 176.870 -0.121 0.000 0.995 76 L CA -1.150 53.590 54.840 -0.166 0.000 0.821 76 L CB 2.339 44.182 42.059 -0.360 0.000 1.383 76 L HN -0.340 nan 8.230 nan 0.000 0.410 77 V N 3.412 123.271 119.914 -0.091 0.000 2.304 77 V HA 0.406 4.526 4.120 0.001 0.000 0.269 77 V C -0.549 175.520 176.094 -0.042 0.000 1.036 77 V CA -0.266 61.999 62.300 -0.058 0.000 0.840 77 V CB 1.400 33.199 31.823 -0.040 0.000 1.036 77 V HN 0.433 nan 8.190 nan 0.000 0.466 78 V N 7.442 127.333 119.914 -0.039 0.000 2.364 78 V HA 0.523 4.643 4.120 0.001 0.000 0.272 78 V C 0.221 176.303 176.094 -0.020 0.000 1.036 78 V CA -0.433 61.857 62.300 -0.017 0.000 0.880 78 V CB 1.078 32.895 31.823 -0.010 0.000 0.991 78 V HN 0.898 nan 8.190 nan 0.000 0.460 79 E N 2.106 122.301 120.200 -0.008 0.000 2.263 79 E HA 0.587 4.937 4.350 0.001 0.000 0.264 79 E C -0.717 175.874 176.600 -0.016 0.000 0.923 79 E CA -0.596 55.797 56.400 -0.012 0.000 0.802 79 E CB 2.372 32.073 29.700 0.001 0.000 1.228 79 E HN 0.585 nan 8.360 nan 0.000 0.417 80 S N 0.690 116.371 115.700 -0.032 0.000 2.608 80 S HA 0.349 4.819 4.470 0.001 0.000 0.291 80 S C 0.931 175.509 174.600 -0.038 0.000 1.146 80 S CA -0.528 57.644 58.200 -0.046 0.000 1.043 80 S CB 0.622 63.776 63.200 -0.076 0.000 1.037 80 S HN 0.540 nan 8.310 nan 0.000 0.520 81 I N 1.708 122.253 120.570 -0.043 0.000 2.400 81 I HA 0.011 4.182 4.170 0.001 0.000 0.248 81 I C 1.198 177.157 176.117 -0.262 0.000 1.109 81 I CA 0.595 61.832 61.300 -0.106 0.000 1.425 81 I CB -0.268 37.684 38.000 -0.080 0.000 1.094 81 I HN 0.678 nan 8.210 nan 0.000 0.425 82 T N -0.292 114.082 114.554 -0.301 0.000 2.902 82 T HA 0.517 4.868 4.350 0.001 0.000 0.283 82 T C -0.005 174.606 174.700 -0.148 0.000 1.009 82 T CA -0.811 61.054 62.100 -0.391 0.000 1.051 82 T CB 1.821 70.391 68.868 -0.498 0.000 0.999 82 T HN -0.010 nan 8.240 nan 0.000 0.474 83 R N 1.573 122.020 120.500 -0.088 0.000 2.615 83 R HA 0.458 4.798 4.340 0.001 0.000 0.270 83 R C 1.719 178.023 176.300 0.006 0.000 1.081 83 R CA -0.550 55.536 56.100 -0.023 0.000 1.154 83 R CB 0.151 30.453 30.300 0.004 0.000 1.063 83 R HN 0.651 nan 8.270 nan 0.000 0.519 84 I N 0.752 121.334 120.570 0.020 0.000 2.121 84 I HA -0.378 3.793 4.170 0.001 0.000 0.243 84 I C 2.191 178.351 176.117 0.071 0.000 1.047 84 I CA 2.177 63.506 61.300 0.048 0.000 1.308 84 I CB -0.564 37.465 38.000 0.047 0.000 1.015 84 I HN 0.939 nan 8.210 nan 0.000 0.410 85 G N 0.171 109.009 108.800 0.063 0.000 2.394 85 G HA2 0.039 3.999 3.960 0.001 0.000 0.215 85 G HA3 0.039 3.999 3.960 0.001 0.000 0.215 85 G C 0.926 175.872 174.900 0.076 0.000 1.165 85 G CA 0.459 45.601 45.100 0.070 0.000 0.784 85 G HN 0.550 nan 8.290 nan 0.000 0.535 86 A N 0.598 123.462 122.820 0.072 0.000 2.583 86 A HA 0.370 4.690 4.320 0.001 0.000 0.231 86 A C 0.409 178.050 177.584 0.095 0.000 1.065 86 A CA 0.672 52.765 52.037 0.093 0.000 0.760 86 A CB 0.037 19.107 19.000 0.116 0.000 1.001 86 A HN 0.565 nan 8.150 nan 0.000 0.509 87 E N 1.674 121.947 120.200 0.122 0.000 2.134 87 E HA 0.390 4.740 4.350 0.001 0.000 0.278 87 E C 0.631 177.313 176.600 0.137 0.000 0.959 87 E CA -0.653 55.825 56.400 0.130 0.000 0.783 87 E CB 0.677 30.476 29.700 0.165 0.000 1.095 87 E HN 0.450 nan 8.360 nan 0.000 0.399 88 I N 1.707 122.292 120.570 0.025 0.000 2.233 88 I HA -0.191 3.980 4.170 0.001 0.000 0.243 88 I C 1.634 177.890 176.117 0.232 0.000 1.093 88 I CA 1.030 62.364 61.300 0.057 0.000 1.380 88 I CB -1.803 36.018 38.000 -0.298 0.000 1.067 88 I HN 0.638 nan 8.210 nan 0.000 0.413 89 H N 2.021 121.172 119.070 0.136 0.000 2.346 89 H HA -0.192 4.364 4.556 0.001 0.000 0.285 89 H C 1.774 177.257 175.328 0.258 0.000 1.123 89 H CA 2.222 58.365 56.048 0.158 0.000 1.182 89 H CB -0.549 29.300 29.762 0.145 0.000 1.351 89 H HN 0.584 nan 8.280 nan 0.000 0.475 90 G N -1.525 107.507 108.800 0.386 0.000 4.250 90 G HA2 0.139 4.099 3.960 0.001 0.000 0.295 90 G HA3 0.139 4.099 3.960 0.001 0.000 0.295 90 G C -0.285 174.752 174.900 0.229 0.000 1.081 90 G CA -0.476 44.816 45.100 0.320 0.000 0.854 90 G HN 0.243 nan 8.290 nan 0.000 0.524 91 Y N 1.082 121.418 120.300 0.060 0.000 2.641 91 Y HA 0.227 4.777 4.550 0.001 0.000 0.351 91 Y C 0.296 175.952 175.900 -0.406 0.000 1.269 91 Y CA 0.472 58.382 58.100 -0.317 0.000 1.485 91 Y CB 0.723 38.773 38.460 -0.683 0.000 1.364 91 Y HN 0.196 nan 8.280 nan 0.000 0.651 92 E N 6.260 125.754 120.200 -1.177 0.000 2.325 92 E HA 0.314 4.665 4.350 0.001 0.000 0.248 92 E C -2.664 173.352 176.600 -0.973 0.000 0.912 92 E CA -2.522 53.432 56.400 -0.742 0.000 0.782 92 E CB 0.739 30.180 29.700 -0.433 0.000 1.264 92 E HN 0.390 nan 8.360 nan 0.000 0.417 93 P HA -0.046 nan 4.420 nan 0.000 0.265 93 P C -0.196 177.014 177.300 -0.149 0.000 1.193 93 P CA -0.012 62.928 63.100 -0.265 0.000 0.765 93 P CB 0.899 32.482 31.700 -0.196 0.000 0.823 94 T N 0.384 114.889 114.554 -0.083 0.000 2.902 94 T HA 0.334 4.684 4.350 0.001 0.000 0.280 94 T C -1.841 172.878 174.700 0.033 0.000 0.992 94 T CA -2.065 60.012 62.100 -0.039 0.000 1.015 94 T CB 0.699 69.546 68.868 -0.036 0.000 1.044 94 T HN 0.073 nan 8.240 nan 0.000 0.520 95 P HA -0.132 nan 4.420 nan 0.000 0.216 95 P C 1.869 179.211 177.300 0.070 0.000 1.157 95 P CA 1.322 64.453 63.100 0.052 0.000 0.880 95 P CB -0.147 31.570 31.700 0.027 0.000 0.791 96 S N -0.478 115.254 115.700 0.053 0.000 2.359 96 S HA -0.226 4.244 4.470 0.001 0.000 0.223 96 S C 1.580 176.237 174.600 0.095 0.000 1.039 96 S CA 1.809 60.044 58.200 0.058 0.000 1.042 96 S CB -1.396 61.828 63.200 0.039 0.000 0.915 96 S HN 0.261 nan 8.310 nan 0.000 0.439 97 D N 1.100 121.562 120.400 0.103 0.000 2.203 97 D HA -0.121 4.519 4.640 0.001 0.000 0.199 97 D C 1.830 178.338 176.300 0.347 0.000 0.997 97 D CA 0.874 54.964 54.000 0.149 0.000 0.863 97 D CB -0.301 40.525 40.800 0.042 0.000 0.928 97 D HN 0.311 nan 8.370 nan 0.000 0.458 98 I N 0.562 121.327 120.570 0.326 0.000 2.086 98 I HA -0.166 4.005 4.170 0.001 0.000 0.233 98 I C 2.705 178.906 176.117 0.139 0.000 1.060 98 I CA 0.610 62.084 61.300 0.291 0.000 1.326 98 I CB -1.510 36.590 38.000 0.165 0.000 1.067 98 I HN -0.051 nan 8.210 nan 0.000 0.398 99 V N 1.523 121.492 119.914 0.091 0.000 2.546 99 V HA -0.303 3.817 4.120 0.001 0.000 0.254 99 V C 2.614 178.744 176.094 0.061 0.000 1.076 99 V CA 2.396 64.728 62.300 0.054 0.000 1.087 99 V CB -0.604 31.243 31.823 0.040 0.000 0.674 99 V HN 0.497 nan 8.190 nan 0.000 0.470 100 K N -0.077 120.377 120.400 0.091 0.000 2.031 100 K HA -0.006 4.314 4.320 0.001 0.000 0.205 100 K C 2.174 178.836 176.600 0.102 0.000 1.049 100 K CA 1.357 57.696 56.287 0.086 0.000 0.939 100 K CB -0.470 32.086 32.500 0.093 0.000 0.717 100 K HN 0.522 nan 8.250 nan 0.000 0.438 101 A N 1.143 124.060 122.820 0.162 0.000 2.019 101 A HA -0.153 4.167 4.320 0.001 0.000 0.219 101 A C 1.855 179.472 177.584 0.055 0.000 1.164 101 A CA 1.216 53.352 52.037 0.166 0.000 0.644 101 A CB -0.388 18.802 19.000 0.317 0.000 0.805 101 A HN 0.493 nan 8.150 nan 0.000 0.449 102 Q N -0.921 118.894 119.800 0.024 0.000 2.436 102 Q HA -0.077 4.264 4.340 0.001 0.000 0.209 102 Q C 0.268 176.271 176.000 0.005 0.000 0.965 102 Q CA 0.820 56.617 55.803 -0.011 0.000 0.910 102 Q CB 0.106 28.833 28.738 -0.018 0.000 0.980 102 Q HN 0.549 nan 8.270 nan 0.000 0.491 103 D N -0.045 120.369 120.400 0.023 0.000 2.894 103 D HA 0.296 4.936 4.640 0.001 0.000 0.273 103 D C -1.172 175.145 176.300 0.028 0.000 1.328 103 D CA -0.017 53.995 54.000 0.020 0.000 0.845 103 D CB 0.375 41.187 40.800 0.020 0.000 1.072 103 D HN 0.075 nan 8.370 nan 0.000 0.484 104 A N 0.051 122.891 122.820 0.033 0.000 2.374 104 A HA 0.432 4.752 4.320 0.001 0.000 0.317 104 A C 0.656 178.262 177.584 0.037 0.000 1.094 104 A CA -0.608 51.455 52.037 0.045 0.000 0.765 104 A CB 1.562 20.607 19.000 0.074 0.000 1.268 104 A HN 0.002 nan 8.150 nan 0.000 0.438 105 D N -0.088 120.335 120.400 0.039 0.000 2.162 105 D HA 0.093 4.734 4.640 0.001 0.000 0.205 105 D C -0.089 176.243 176.300 0.053 0.000 0.964 105 D CA 1.317 55.339 54.000 0.037 0.000 0.847 105 D CB 0.260 41.077 40.800 0.029 0.000 0.988 105 D HN 0.312 nan 8.370 nan 0.000 0.480 106 L N 0.325 121.595 121.223 0.078 0.000 2.422 106 L HA 0.438 4.778 4.340 0.001 0.000 0.264 106 L C -1.705 175.240 176.870 0.125 0.000 0.984 106 L CA -0.577 54.322 54.840 0.098 0.000 0.819 106 L CB 2.540 44.667 42.059 0.113 0.000 1.330 106 L HN -0.209 nan 8.230 nan 0.000 0.410 107 I N 5.070 125.730 120.570 0.150 0.000 2.410 107 I HA 0.365 4.535 4.170 0.001 0.000 0.286 107 I C -1.024 175.214 176.117 0.202 0.000 1.009 107 I CA -0.608 60.818 61.300 0.209 0.000 1.111 107 I CB 1.633 39.823 38.000 0.317 0.000 1.262 107 I HN 0.385 nan 8.210 nan 0.000 0.443 108 L N 7.549 128.839 121.223 0.112 0.000 2.379 108 L HA 0.506 4.846 4.340 0.001 0.000 0.269 108 L C -0.599 176.273 176.870 0.004 0.000 1.084 108 L CA -0.276 54.579 54.840 0.025 0.000 0.802 108 L CB 0.729 42.732 42.059 -0.093 0.000 1.175 108 L HN 0.494 nan 8.230 nan 0.000 0.448 109 Y N -0.650 119.462 120.300 -0.313 0.000 2.592 109 Y HA 0.389 4.939 4.550 0.001 0.000 0.334 109 Y C 0.230 175.966 175.900 -0.273 0.000 1.136 109 Y CA -1.337 56.481 58.100 -0.469 0.000 1.042 109 Y CB 0.751 38.510 38.460 -1.167 0.000 1.325 109 Y HN 0.481 nan 8.280 nan 0.000 0.457 110 N N 1.393 119.960 118.700 -0.220 0.000 2.058 110 N HA 0.284 5.024 4.740 0.001 0.000 0.191 110 N C 0.823 176.149 175.510 -0.308 0.000 1.037 110 N CA 2.665 55.635 53.050 -0.133 0.000 0.848 110 N CB -0.204 38.362 38.487 0.132 0.000 1.021 110 N HN 1.431 nan 8.380 nan 0.000 0.422 111 G N -1.654 107.004 108.800 -0.237 0.000 2.610 111 G HA2 -0.168 3.792 3.960 0.001 0.000 0.304 111 G HA3 -0.168 3.792 3.960 0.001 0.000 0.304 111 G C -0.049 174.853 174.900 0.004 0.000 1.309 111 G CA -0.162 44.862 45.100 -0.127 0.000 0.906 111 G HN 0.398 nan 8.290 nan 0.000 0.521 112 M N -1.030 118.589 119.600 0.031 0.000 2.872 112 M HA -0.233 4.247 4.480 0.001 0.000 0.200 112 M C 0.705 177.051 176.300 0.077 0.000 0.582 112 M CA 1.376 56.709 55.300 0.055 0.000 0.706 112 M CB -1.635 30.999 32.600 0.056 0.000 2.560 112 M HN 1.575 nan 8.290 nan 0.000 0.476 113 N N -0.192 118.558 118.700 0.085 0.000 2.727 113 N HA -0.200 4.540 4.740 0.001 0.000 0.249 113 N C 0.301 175.855 175.510 0.073 0.000 1.048 113 N CA 1.038 54.135 53.050 0.079 0.000 0.714 113 N CB -0.902 37.636 38.487 0.086 0.000 0.959 113 N HN 0.602 nan 8.380 nan 0.000 0.544 114 L N 0.697 121.937 121.223 0.028 0.000 2.068 114 L HA 0.002 4.343 4.340 0.001 0.000 0.204 114 L C 1.009 177.838 176.870 -0.069 0.000 1.076 114 L CA 1.686 56.514 54.840 -0.020 0.000 0.753 114 L CB -0.064 41.927 42.059 -0.113 0.000 0.910 114 L HN 0.287 nan 8.230 nan 0.000 0.439 115 E N 0.096 120.190 120.200 -0.177 0.000 2.069 115 E HA 0.068 4.419 4.350 0.001 0.000 0.254 115 E C 0.847 177.227 176.600 -0.367 0.000 1.088 115 E CA -0.271 55.890 56.400 -0.399 0.000 1.017 115 E CB 0.161 29.342 29.700 -0.866 0.000 1.226 115 E HN 0.323 nan 8.360 nan 0.000 0.458 116 R N 1.062 121.556 120.500 -0.011 0.000 2.244 116 R HA -0.160 4.181 4.340 0.001 0.000 0.252 116 R C 1.543 177.914 176.300 0.118 0.000 1.177 116 R CA 2.574 58.726 56.100 0.087 0.000 1.004 116 R CB -0.261 30.146 30.300 0.178 0.000 0.873 116 R HN 0.694 nan 8.270 nan 0.000 0.469 117 W N -1.919 119.473 121.300 0.153 0.000 2.863 117 W HA 0.071 4.731 4.660 0.001 0.000 0.258 117 W C 1.086 177.722 176.519 0.196 0.000 1.298 117 W CA -0.431 57.003 57.345 0.149 0.000 1.451 117 W CB -0.860 28.686 29.460 0.145 0.000 1.107 117 W HN -0.068 nan 8.180 nan 0.000 0.641 118 F N 2.946 122.550 119.950 -0.576 0.000 2.126 118 F HA -0.168 4.359 4.527 0.001 0.000 0.299 118 F C 2.319 178.042 175.800 -0.128 0.000 1.096 118 F CA 2.338 60.047 58.000 -0.484 0.000 1.255 118 F CB -0.377 38.150 39.000 -0.787 0.000 0.997 118 F HN -0.136 nan 8.300 nan 0.000 0.479 119 E N -0.724 119.392 120.200 -0.139 0.000 2.077 119 E HA -0.306 4.045 4.350 0.001 0.000 0.193 119 E C 2.073 178.590 176.600 -0.138 0.000 0.989 119 E CA 1.364 57.661 56.400 -0.172 0.000 0.800 119 E CB -0.283 29.388 29.700 -0.049 0.000 0.746 119 E HN 0.384 nan 8.360 nan 0.000 0.452 120 Q N 0.494 120.290 119.800 -0.008 0.000 2.046 120 Q HA -0.171 4.170 4.340 0.001 0.000 0.200 120 Q C 1.832 177.864 176.000 0.054 0.000 0.975 120 Q CA 1.266 57.093 55.803 0.040 0.000 0.836 120 Q CB -0.425 28.383 28.738 0.116 0.000 0.896 120 Q HN 0.277 nan 8.270 nan 0.000 0.428 121 F N 0.100 120.027 119.950 -0.038 0.000 2.126 121 F HA -0.196 4.331 4.527 0.001 0.000 0.299 121 F C 1.745 177.424 175.800 -0.201 0.000 1.096 121 F CA 1.137 59.127 58.000 -0.017 0.000 1.255 121 F CB -0.487 38.652 39.000 0.231 0.000 0.997 121 F HN 0.206 nan 8.300 nan 0.000 0.479 122 L N 0.515 121.393 121.223 -0.575 0.000 1.990 122 L HA -0.182 4.158 4.340 0.001 0.000 0.213 122 L C 2.542 179.164 176.870 -0.413 0.000 1.072 122 L CA 2.314 56.749 54.840 -0.675 0.000 0.755 122 L CB -1.935 39.727 42.059 -0.662 0.000 0.889 122 L HN 0.374 nan 8.230 nan 0.000 0.432 123 G N -0.966 107.673 108.800 -0.268 0.000 2.448 123 G HA2 -0.287 3.674 3.960 0.001 0.000 0.219 123 G HA3 -0.287 3.674 3.960 0.001 0.000 0.219 123 G C 1.326 176.137 174.900 -0.147 0.000 1.127 123 G CA 0.801 45.800 45.100 -0.169 0.000 0.766 123 G HN 0.564 nan 8.290 nan 0.000 0.552 124 N N -0.539 118.064 118.700 -0.161 0.000 2.396 124 N HA 0.075 4.816 4.740 0.001 0.000 0.180 124 N C 0.933 176.352 175.510 -0.151 0.000 1.028 124 N CA 0.412 53.396 53.050 -0.110 0.000 0.893 124 N CB 0.348 38.817 38.487 -0.030 0.000 0.967 124 N HN 0.378 nan 8.380 nan 0.000 0.440 125 V N -1.878 117.881 119.914 -0.258 0.000 3.193 125 V HA 0.441 4.561 4.120 0.001 0.000 0.320 125 V C 0.088 176.075 176.094 -0.178 0.000 1.112 125 V CA -0.626 61.539 62.300 -0.224 0.000 1.026 125 V CB 2.349 33.974 31.823 -0.329 0.000 1.128 125 V HN -0.111 nan 8.190 nan 0.000 0.452 126 K N -0.153 120.171 120.400 -0.127 0.000 2.763 126 K HA 0.155 4.476 4.320 0.001 0.000 0.207 126 K C 0.860 177.415 176.600 -0.075 0.000 1.532 126 K CA 0.624 56.852 56.287 -0.098 0.000 1.059 126 K CB -0.367 32.091 32.500 -0.070 0.000 1.854 126 K HN 0.864 nan 8.250 nan 0.000 0.497 127 D N 2.685 123.051 120.400 -0.056 0.000 2.489 127 D HA -0.007 4.633 4.640 0.001 0.000 0.264 127 D C -0.071 176.209 176.300 -0.032 0.000 1.294 127 D CA 0.333 54.311 54.000 -0.037 0.000 0.938 127 D CB -0.487 40.297 40.800 -0.026 0.000 0.985 127 D HN -0.170 nan 8.370 nan 0.000 0.492 128 V N 1.203 121.089 119.914 -0.046 0.000 2.612 128 V HA 0.315 4.436 4.120 0.001 0.000 0.301 128 V C -2.180 173.900 176.094 -0.023 0.000 1.059 128 V CA -1.451 60.832 62.300 -0.028 0.000 0.886 128 V CB 2.439 34.243 31.823 -0.031 0.000 1.007 128 V HN 0.051 nan 8.190 nan 0.000 0.426 129 P HA 0.578 nan 4.420 nan 0.000 0.278 129 P C -0.706 176.642 177.300 0.079 0.000 1.258 129 P CA -0.269 62.849 63.100 0.031 0.000 0.811 129 P CB 1.797 33.516 31.700 0.031 0.000 1.063 130 S N -0.808 114.963 115.700 0.118 0.000 2.588 130 S HA 0.664 5.135 4.470 0.001 0.000 0.275 130 S C -0.586 174.142 174.600 0.213 0.000 1.130 130 S CA -0.758 57.570 58.200 0.213 0.000 0.855 130 S CB 1.352 64.768 63.200 0.359 0.000 1.116 130 S HN 0.513 nan 8.310 nan 0.000 0.472 131 V N -0.746 119.284 119.914 0.194 0.000 2.656 131 V HA 0.868 4.989 4.120 0.001 0.000 0.307 131 V C -0.320 175.725 176.094 -0.081 0.000 1.051 131 V CA -0.861 61.478 62.300 0.065 0.000 0.893 131 V CB 1.249 33.044 31.823 -0.047 0.000 0.999 131 V HN 1.044 nan 8.190 nan 0.000 0.426 132 V N 6.565 126.334 119.914 -0.242 0.000 2.432 132 V HA 0.358 4.479 4.120 0.001 0.000 0.271 132 V C 0.869 176.709 176.094 -0.423 0.000 1.046 132 V CA -0.216 61.675 62.300 -0.680 0.000 0.945 132 V CB 1.146 32.621 31.823 -0.579 0.000 0.992 132 V HN 0.934 nan 8.190 nan 0.000 0.471 133 L N 5.489 126.459 121.223 -0.421 0.000 2.693 133 L HA 0.087 4.427 4.340 0.001 0.000 0.242 133 L C 1.233 177.840 176.870 -0.438 0.000 1.157 133 L CA 0.383 55.051 54.840 -0.287 0.000 0.929 133 L CB -0.594 41.420 42.059 -0.075 0.000 1.103 133 L HN 0.787 nan 8.230 nan 0.000 0.430 134 T N -2.358 111.953 114.554 -0.404 0.000 3.085 134 T HA -0.014 4.337 4.350 0.001 0.000 0.264 134 T C 0.767 175.302 174.700 -0.275 0.000 1.019 134 T CA -0.280 61.571 62.100 -0.415 0.000 0.910 134 T CB 0.037 68.722 68.868 -0.305 0.000 1.059 134 T HN 0.236 nan 8.240 nan 0.000 0.542 135 E N 2.154 122.217 120.200 -0.228 0.000 2.637 135 E HA 0.122 4.472 4.350 0.001 0.000 0.231 135 E C 0.694 177.211 176.600 -0.137 0.000 1.226 135 E CA 0.428 56.736 56.400 -0.153 0.000 0.950 135 E CB -0.952 28.670 29.700 -0.130 0.000 1.049 135 E HN 0.569 nan 8.360 nan 0.000 0.494 136 G N 4.630 113.360 108.800 -0.116 0.000 2.455 136 G HA2 -0.114 3.847 3.960 0.001 0.000 0.169 136 G HA3 -0.114 3.847 3.960 0.001 0.000 0.169 136 G C -0.454 174.388 174.900 -0.096 0.000 1.074 136 G CA -0.330 44.715 45.100 -0.092 0.000 0.796 136 G HN 0.421 nan 8.290 nan 0.000 0.489 137 I N 0.991 121.503 120.570 -0.096 0.000 2.534 137 I HA 0.283 4.453 4.170 0.001 0.000 0.288 137 I C 0.201 176.306 176.117 -0.020 0.000 1.077 137 I CA -1.210 60.047 61.300 -0.072 0.000 1.051 137 I CB 1.843 39.762 38.000 -0.134 0.000 1.234 137 I HN 0.489 nan 8.210 nan 0.000 0.425 138 E N 7.562 127.770 120.200 0.013 0.000 2.003 138 E HA 0.336 4.687 4.350 0.001 0.000 0.279 138 E C -2.395 174.258 176.600 0.088 0.000 1.132 138 E CA -1.555 54.864 56.400 0.032 0.000 0.888 138 E CB 0.224 29.934 29.700 0.017 0.000 1.056 138 E HN 0.253 nan 8.360 nan 0.000 0.399 139 P HA 0.070 nan 4.420 nan 0.000 0.271 139 P C -0.215 177.135 177.300 0.083 0.000 1.220 139 P CA -0.292 62.925 63.100 0.194 0.000 0.768 139 P CB 0.700 32.487 31.700 0.144 0.000 0.848 140 I N 6.284 126.828 120.570 -0.042 0.000 2.436 140 I HA 0.122 4.293 4.170 0.001 0.000 0.289 140 I C -1.167 174.871 176.117 -0.131 0.000 1.083 140 I CA -2.391 58.765 61.300 -0.239 0.000 1.372 140 I CB -0.040 37.579 38.000 -0.635 0.000 1.408 140 I HN 0.289 nan 8.210 nan 0.000 0.516 141 P HA 0.258 nan 4.420 nan 0.000 0.274 141 P C -0.627 176.647 177.300 -0.043 0.000 1.264 141 P CA -0.268 62.815 63.100 -0.028 0.000 0.795 141 P CB 1.560 33.248 31.700 -0.020 0.000 1.064 142 I N -1.522 119.041 120.570 -0.012 0.000 2.841 142 I HA 0.394 4.564 4.170 0.001 0.000 0.298 142 I C -0.514 175.606 176.117 0.004 0.000 1.304 142 I CA -1.318 59.975 61.300 -0.012 0.000 1.019 142 I CB 1.742 39.743 38.000 0.003 0.000 1.282 142 I HN 0.447 nan 8.210 nan 0.000 0.432 143 A N 5.088 127.909 122.820 0.002 0.000 3.456 143 A HA -0.046 4.274 4.320 0.001 0.000 0.289 143 A C 0.702 178.300 177.584 0.024 0.000 2.118 143 A CA 0.672 52.716 52.037 0.012 0.000 1.346 143 A CB -1.652 17.356 19.000 0.013 0.000 0.807 143 A HN 0.787 nan 8.150 nan 0.000 0.559 150 K N 2.251 122.675 120.400 0.040 0.000 2.521 150 K HA 0.380 4.701 4.320 0.001 0.000 0.248 150 K C -2.390 174.250 176.600 0.067 0.000 0.978 150 K CA -1.555 54.764 56.287 0.054 0.000 0.947 150 K CB 1.462 33.996 32.500 0.057 0.000 1.165 150 K HN 0.193 nan 8.250 nan 0.000 0.445 151 P HA -0.122 nan 4.420 nan 0.000 0.268 151 P C -0.283 177.101 177.300 0.141 0.000 1.189 151 P CA 0.029 63.188 63.100 0.098 0.000 0.771 151 P CB 0.652 32.407 31.700 0.092 0.000 0.822 152 N N 3.111 121.930 118.700 0.198 0.000 2.527 152 N HA 0.106 4.847 4.740 0.001 0.000 0.236 152 N C -1.400 174.321 175.510 0.353 0.000 0.999 152 N CA -2.198 51.030 53.050 0.297 0.000 0.935 152 N CB 1.081 39.735 38.487 0.277 0.000 1.132 152 N HN 0.209 nan 8.380 nan 0.000 0.511 153 P HA -0.135 nan 4.420 nan 0.000 0.220 153 P C -0.246 176.939 177.300 -0.191 0.000 1.144 153 P CA 1.156 64.271 63.100 0.025 0.000 0.800 153 P CB -0.075 31.614 31.700 -0.018 0.000 0.772 154 H N 0.198 119.068 119.070 -0.332 0.000 3.262 154 H HA 0.362 4.919 4.556 0.001 0.000 0.270 154 H C 1.589 176.189 175.328 -1.213 0.000 1.431 154 H CA 0.274 55.649 56.048 -1.121 0.000 1.237 154 H CB -1.021 28.232 29.762 -0.849 0.000 1.443 154 H HN 0.142 nan 8.280 nan 0.000 0.609 155 A N 0.486 122.723 122.820 -0.970 0.000 2.235 155 A HA -0.072 4.249 4.320 0.001 0.000 0.208 155 A C 1.498 178.921 177.584 -0.269 0.000 1.172 155 A CA 0.242 51.557 52.037 -1.202 0.000 0.786 155 A CB -0.732 17.812 19.000 -0.760 0.000 0.804 155 A HN 0.854 nan 8.150 nan 0.000 0.479 156 W N -2.201 119.053 121.300 -0.076 0.000 2.800 156 W HA 0.091 4.751 4.660 0.000 0.000 0.249 156 W C 1.249 177.813 176.519 0.076 0.000 1.294 156 W CA 0.519 57.769 57.345 -0.157 0.000 1.402 156 W CB -0.482 28.592 29.460 -0.644 0.000 1.126 156 W HN 0.051 nan 8.180 nan 0.000 0.652 157 M N 1.097 120.598 119.600 -0.165 0.000 2.296 157 M HA -0.042 4.439 4.480 0.001 0.000 0.265 157 M C 1.077 177.503 176.300 0.210 0.000 1.064 157 M CA 1.057 56.412 55.300 0.090 0.000 1.109 157 M CB -1.465 31.105 32.600 -0.049 0.000 1.396 157 M HN 0.115 nan 8.290 nan 0.000 0.430 158 S N 2.711 118.512 115.700 0.169 0.000 2.405 158 S HA 0.172 4.643 4.470 0.001 0.000 0.291 158 S C -1.368 173.342 174.600 0.183 0.000 1.137 158 S CA -1.596 56.705 58.200 0.169 0.000 1.061 158 S CB 0.658 63.945 63.200 0.146 0.000 1.001 158 S HN 0.070 nan 8.310 nan 0.000 0.507 159 P HA -0.168 nan 4.420 nan 0.000 0.220 159 P C 1.264 178.628 177.300 0.106 0.000 1.144 159 P CA 0.779 63.970 63.100 0.151 0.000 0.800 159 P CB 0.214 31.975 31.700 0.101 0.000 0.772 160 R N 0.413 120.953 120.500 0.067 0.000 2.073 160 R HA 0.010 4.351 4.340 0.001 0.000 0.229 160 R C 2.245 178.586 176.300 0.068 0.000 1.120 160 R CA 1.437 57.560 56.100 0.040 0.000 0.967 160 R CB -1.095 29.203 30.300 -0.004 0.000 0.862 160 R HN 0.124 nan 8.270 nan 0.000 0.436 161 N N 0.098 118.859 118.700 0.101 0.000 2.171 161 N HA -0.089 4.652 4.740 0.001 0.000 0.184 161 N C 1.470 177.111 175.510 0.217 0.000 1.021 161 N CA 1.309 54.426 53.050 0.111 0.000 0.854 161 N CB -0.168 38.384 38.487 0.109 0.000 0.994 161 N HN 0.275 nan 8.380 nan 0.000 0.426 162 A N 1.535 124.546 122.820 0.319 0.000 2.131 162 A HA -0.077 4.244 4.320 0.001 0.000 0.220 162 A C 2.287 180.046 177.584 0.292 0.000 1.158 162 A CA 0.755 53.050 52.037 0.430 0.000 0.665 162 A CB -0.591 18.649 19.000 0.400 0.000 0.795 162 A HN 0.201 nan 8.150 nan 0.000 0.460 163 L N -0.265 121.058 121.223 0.166 0.000 2.056 163 L HA -0.162 4.179 4.340 0.001 0.000 0.207 163 L C 2.719 179.634 176.870 0.076 0.000 1.078 163 L CA 1.564 56.459 54.840 0.092 0.000 0.749 163 L CB -0.656 41.432 42.059 0.048 0.000 0.901 163 L HN 0.477 nan 8.230 nan 0.000 0.433 164 V N -3.689 116.248 119.914 0.039 0.000 2.515 164 V HA -0.289 3.831 4.120 0.001 0.000 0.250 164 V C 2.261 178.324 176.094 -0.052 0.000 1.058 164 V CA 1.212 63.486 62.300 -0.043 0.000 1.064 164 V CB -1.125 30.622 31.823 -0.127 0.000 0.675 164 V HN 0.252 nan 8.190 nan 0.000 0.461 165 Y N 1.316 121.588 120.300 -0.046 0.000 2.097 165 Y HA -0.155 4.396 4.550 0.001 0.000 0.282 165 Y C 2.745 178.601 175.900 -0.073 0.000 1.152 165 Y CA 2.517 60.567 58.100 -0.084 0.000 1.136 165 Y CB -0.725 37.679 38.460 -0.094 0.000 0.975 165 Y HN 0.144 nan 8.280 nan 0.000 0.498 166 V N -0.284 119.735 119.914 0.175 0.000 2.343 166 V HA -0.254 3.866 4.120 0.001 0.000 0.247 166 V C 2.247 178.383 176.094 0.070 0.000 1.051 166 V CA 2.070 64.459 62.300 0.147 0.000 1.036 166 V CB -0.634 31.323 31.823 0.222 0.000 0.654 166 V HN 0.267 nan 8.190 nan 0.000 0.451 167 E N 1.109 121.336 120.200 0.046 0.000 2.077 167 E HA -0.189 4.161 4.350 0.001 0.000 0.193 167 E C 2.053 178.630 176.600 -0.038 0.000 0.989 167 E CA 1.494 57.901 56.400 0.012 0.000 0.800 167 E CB -0.432 29.270 29.700 0.003 0.000 0.746 167 E HN 0.544 nan 8.360 nan 0.000 0.452 168 N N 0.184 118.840 118.700 -0.073 0.000 2.120 168 N HA -0.117 4.623 4.740 0.001 0.000 0.188 168 N C 2.022 177.424 175.510 -0.179 0.000 1.024 168 N CA 1.400 54.374 53.050 -0.125 0.000 0.852 168 N CB -0.252 38.136 38.487 -0.165 0.000 1.003 168 N HN 0.287 nan 8.380 nan 0.000 0.424 169 I N 0.938 121.390 120.570 -0.197 0.000 2.179 169 I HA -0.239 3.931 4.170 0.001 0.000 0.242 169 I C 2.682 178.540 176.117 -0.432 0.000 1.088 169 I CA 0.862 61.925 61.300 -0.396 0.000 1.357 169 I CB -0.238 37.577 38.000 -0.309 0.000 1.051 169 I HN 0.109 nan 8.210 nan 0.000 0.409 170 R N 1.161 121.571 120.500 -0.150 0.000 2.083 170 R HA -0.225 4.116 4.340 0.001 0.000 0.237 170 R C 2.183 178.465 176.300 -0.031 0.000 1.137 170 R CA 1.949 58.042 56.100 -0.011 0.000 0.951 170 R CB -0.381 29.964 30.300 0.075 0.000 0.851 170 R HN 0.484 nan 8.270 nan 0.000 0.434 171 Q N -0.633 119.128 119.800 -0.064 0.000 2.084 171 Q HA -0.082 4.259 4.340 0.001 0.000 0.202 171 Q C 2.127 178.080 176.000 -0.077 0.000 0.978 171 Q CA 1.833 57.609 55.803 -0.045 0.000 0.844 171 Q CB -0.171 28.536 28.738 -0.051 0.000 0.898 171 Q HN 0.428 nan 8.270 nan 0.000 0.426 172 A N 0.155 122.865 122.820 -0.183 0.000 1.940 172 A HA -0.178 4.142 4.320 0.001 0.000 0.219 172 A C 1.640 179.152 177.584 -0.120 0.000 1.176 172 A CA 1.274 53.185 52.037 -0.210 0.000 0.631 172 A CB -0.520 18.255 19.000 -0.375 0.000 0.814 172 A HN 0.293 nan 8.150 nan 0.000 0.446 173 F N -0.321 119.509 119.950 -0.200 0.000 2.219 173 F HA -0.046 4.481 4.527 0.001 0.000 0.294 173 F C 2.576 178.220 175.800 -0.261 0.000 1.086 173 F CA 0.909 58.676 58.000 -0.388 0.000 1.330 173 F CB -1.022 37.484 39.000 -0.824 0.000 1.047 173 F HN 0.169 nan 8.300 nan 0.000 0.495 174 V N -1.316 118.657 119.914 0.098 0.000 2.913 174 V HA -0.171 3.950 4.120 0.001 0.000 0.260 174 V C 1.795 177.951 176.094 0.103 0.000 1.098 174 V CA 2.089 64.486 62.300 0.161 0.000 1.121 174 V CB -0.756 31.163 31.823 0.160 0.000 0.714 174 V HN 0.473 nan 8.190 nan 0.000 0.487 175 E N -0.222 120.017 120.200 0.065 0.000 2.190 175 E HA -0.078 4.272 4.350 0.001 0.000 0.191 175 E C 1.952 178.584 176.600 0.053 0.000 0.978 175 E CA 0.990 57.419 56.400 0.048 0.000 0.839 175 E CB 0.118 29.832 29.700 0.022 0.000 0.787 175 E HN 0.617 nan 8.360 nan 0.000 0.473 176 L N 0.517 121.779 121.223 0.066 0.000 2.249 176 L HA 0.128 4.469 4.340 0.001 0.000 0.207 176 L C 0.231 177.134 176.870 0.055 0.000 1.090 176 L CA 1.194 56.072 54.840 0.063 0.000 0.802 176 L CB 0.778 42.894 42.059 0.095 0.000 0.947 176 L HN -0.106 nan 8.230 nan 0.000 0.453 177 D N -0.540 119.906 120.400 0.077 0.000 2.739 177 D HA 0.238 4.879 4.640 0.001 0.000 0.335 177 D C -1.848 174.568 176.300 0.192 0.000 1.216 177 D CA -1.751 52.328 54.000 0.131 0.000 0.808 177 D CB 0.750 41.672 40.800 0.202 0.000 1.121 177 D HN 0.117 nan 8.370 nan 0.000 0.499 178 P HA -0.148 nan 4.420 nan 0.000 0.220 178 P C 0.594 177.964 177.300 0.118 0.000 1.144 178 P CA 0.877 64.049 63.100 0.120 0.000 0.800 178 P CB 0.747 32.494 31.700 0.078 0.000 0.772 179 D N -0.025 120.436 120.400 0.101 0.000 2.103 179 D HA -0.072 4.568 4.640 0.001 0.000 0.199 179 D C 1.477 177.825 176.300 0.081 0.000 0.978 179 D CA 1.002 55.045 54.000 0.072 0.000 0.829 179 D CB -0.702 40.119 40.800 0.035 0.000 0.981 179 D HN 0.228 nan 8.370 nan 0.000 0.464 180 N N 0.629 119.367 118.700 0.064 0.000 2.313 180 N HA 0.136 4.877 4.740 0.001 0.000 0.207 180 N C 1.222 176.718 175.510 -0.024 0.000 1.141 180 N CA 0.082 53.074 53.050 -0.097 0.000 0.830 180 N CB 0.777 38.943 38.487 -0.536 0.000 1.008 180 N HN 0.038 nan 8.380 nan 0.000 0.481 181 A N 1.996 124.948 122.820 0.221 0.000 1.892 181 A HA -0.279 4.041 4.320 0.001 0.000 0.218 181 A C 2.536 180.228 177.584 0.181 0.000 1.188 181 A CA 2.557 54.772 52.037 0.296 0.000 0.631 181 A CB -0.839 18.286 19.000 0.208 0.000 0.822 181 A HN 0.405 nan 8.150 nan 0.000 0.447 182 K N -1.181 119.293 120.400 0.123 0.000 2.107 182 K HA -0.248 4.073 4.320 0.001 0.000 0.211 182 K C 1.828 178.413 176.600 -0.025 0.000 1.049 182 K CA 2.150 58.456 56.287 0.031 0.000 0.927 182 K CB -1.295 31.189 32.500 -0.027 0.000 0.714 182 K HN 0.704 nan 8.250 nan 0.000 0.452 183 Y N -0.613 119.582 120.300 -0.176 0.000 2.117 183 Y HA -0.039 4.511 4.550 0.001 0.000 0.277 183 Y C 2.509 178.324 175.900 -0.141 0.000 1.104 183 Y CA 1.459 59.417 58.100 -0.237 0.000 1.089 183 Y CB -0.976 37.208 38.460 -0.460 0.000 0.999 183 Y HN 0.296 nan 8.280 nan 0.000 0.480 184 Y N 0.518 120.958 120.300 0.233 0.000 2.172 184 Y HA -0.338 4.213 4.550 0.001 0.000 0.280 184 Y C 2.211 178.200 175.900 0.149 0.000 1.209 184 Y CA 1.456 59.662 58.100 0.177 0.000 1.171 184 Y CB -1.197 37.381 38.460 0.197 0.000 0.965 184 Y HN 0.277 nan 8.280 nan 0.000 0.520 185 N N -0.490 118.361 118.700 0.252 0.000 2.188 185 N HA -0.105 4.636 4.740 0.001 0.000 0.184 185 N C 2.016 177.596 175.510 0.116 0.000 1.018 185 N CA 1.187 54.336 53.050 0.164 0.000 0.858 185 N CB -0.292 38.267 38.487 0.120 0.000 0.989 185 N HN 0.427 nan 8.380 nan 0.000 0.426 186 A N 1.650 124.519 122.820 0.082 0.000 1.929 186 A HA -0.049 4.272 4.320 0.001 0.000 0.216 186 A C 2.029 179.666 177.584 0.088 0.000 1.176 186 A CA 0.867 52.934 52.037 0.050 0.000 0.628 186 A CB -0.245 18.747 19.000 -0.013 0.000 0.816 186 A HN 0.224 nan 8.150 nan 0.000 0.444 187 N N 0.758 119.530 118.700 0.120 0.000 2.084 187 N HA -0.130 4.610 4.740 0.001 0.000 0.190 187 N C 1.967 177.593 175.510 0.194 0.000 1.030 187 N CA 1.620 54.756 53.050 0.143 0.000 0.849 187 N CB -0.517 38.068 38.487 0.163 0.000 1.012 187 N HN 0.449 nan 8.380 nan 0.000 0.423 188 A N 1.167 124.115 122.820 0.214 0.000 1.930 188 A HA 0.061 4.382 4.320 0.001 0.000 0.217 188 A C 2.403 180.106 177.584 0.199 0.000 1.175 188 A CA 1.784 53.964 52.037 0.238 0.000 0.627 188 A CB -0.684 18.436 19.000 0.199 0.000 0.815 188 A HN 0.333 nan 8.150 nan 0.000 0.443 189 A N -0.702 122.205 122.820 0.145 0.000 1.858 189 A HA -0.051 4.270 4.320 0.001 0.000 0.216 189 A C 2.319 179.965 177.584 0.104 0.000 1.190 189 A CA 1.805 53.903 52.037 0.103 0.000 0.617 189 A CB -1.217 17.828 19.000 0.075 0.000 0.827 189 A HN 0.816 nan 8.150 nan 0.000 0.443 190 V N -1.436 118.548 119.914 0.116 0.000 2.490 190 V HA -0.202 3.918 4.120 0.001 0.000 0.250 190 V C 2.176 178.371 176.094 0.167 0.000 1.061 190 V CA 2.292 64.660 62.300 0.113 0.000 1.064 190 V CB -0.666 31.216 31.823 0.098 0.000 0.670 190 V HN 0.672 nan 8.190 nan 0.000 0.461 191 Y N 0.473 120.808 120.300 0.059 0.000 2.457 191 Y HA -0.000 4.550 4.550 0.001 0.000 0.292 191 Y C 2.552 178.495 175.900 0.072 0.000 1.125 191 Y CA 1.427 59.568 58.100 0.068 0.000 1.254 191 Y CB -0.206 38.306 38.460 0.087 0.000 1.012 191 Y HN 0.328 nan 8.280 nan 0.000 0.555 192 S N -0.351 115.371 115.700 0.036 0.000 2.395 192 S HA -0.107 4.363 4.470 0.001 0.000 0.225 192 S C 1.812 176.388 174.600 -0.041 0.000 1.027 192 S CA 0.861 59.038 58.200 -0.038 0.000 0.965 192 S CB -0.105 63.111 63.200 0.027 0.000 0.812 192 S HN 0.394 nan 8.310 nan 0.000 0.482 193 E N 1.649 121.850 120.200 0.001 0.000 2.150 193 E HA -0.103 4.248 4.350 0.001 0.000 0.193 193 E C 2.091 178.681 176.600 -0.017 0.000 0.985 193 E CA 0.904 57.305 56.400 0.001 0.000 0.814 193 E CB -0.178 29.535 29.700 0.021 0.000 0.752 193 E HN 0.593 nan 8.360 nan 0.000 0.466 194 Q N -0.167 119.619 119.800 -0.025 0.000 2.119 194 Q HA -0.041 4.300 4.340 0.001 0.000 0.201 194 Q C 2.314 178.249 176.000 -0.108 0.000 0.972 194 Q CA 0.685 56.465 55.803 -0.038 0.000 0.847 194 Q CB 0.004 28.753 28.738 0.019 0.000 0.903 194 Q HN 0.242 nan 8.270 nan 0.000 0.433 195 L N 0.284 121.395 121.223 -0.187 0.000 2.376 195 L HA -0.121 4.220 4.340 0.001 0.000 0.219 195 L C 2.108 178.933 176.870 -0.074 0.000 1.133 195 L CA 0.844 55.575 54.840 -0.181 0.000 0.816 195 L CB 0.017 41.941 42.059 -0.225 0.000 0.933 195 L HN 0.065 nan 8.230 nan 0.000 0.449 196 K N -0.655 119.716 120.400 -0.048 0.000 2.314 196 K HA 0.056 4.377 4.320 0.001 0.000 0.198 196 K C 2.095 178.692 176.600 -0.006 0.000 1.045 196 K CA 0.662 56.941 56.287 -0.014 0.000 0.988 196 K CB 0.139 32.635 32.500 -0.007 0.000 0.783 196 K HN 0.251 nan 8.250 nan 0.000 0.484 197 A N 1.688 124.496 122.820 -0.019 0.000 1.824 197 A HA -0.171 4.149 4.320 0.001 0.000 0.215 197 A C 2.078 179.655 177.584 -0.011 0.000 1.209 197 A CA 1.860 53.889 52.037 -0.013 0.000 0.614 197 A CB -0.792 18.197 19.000 -0.018 0.000 0.852 197 A HN 0.345 nan 8.150 nan 0.000 0.447 198 I N -0.528 120.023 120.570 -0.031 0.000 2.315 198 I HA -0.139 4.031 4.170 0.001 0.000 0.251 198 I C 1.035 177.162 176.117 0.017 0.000 1.125 198 I CA 1.115 62.396 61.300 -0.032 0.000 1.392 198 I CB -1.133 36.821 38.000 -0.078 0.000 1.065 198 I HN 0.312 nan 8.210 nan 0.000 0.424 220 E N 1.269 120.767 120.200 -1.170 0.000 2.301 220 E HA 0.427 4.778 4.350 0.001 0.000 0.275 220 E C 0.641 176.985 176.600 -0.426 0.000 1.030 220 E CA 0.324 56.142 56.400 -0.970 0.000 0.852 220 E CB 1.155 30.686 29.700 -0.281 0.000 1.060 220 E HN 0.626 nan 8.360 nan 0.000 0.401 221 G N 3.270 111.863 108.800 -0.344 0.000 3.356 221 G HA2 0.074 4.035 3.960 0.001 0.000 0.239 221 G HA3 0.074 4.035 3.960 0.001 0.000 0.239 221 G C 0.839 175.568 174.900 -0.285 0.000 1.252 221 G CA 0.426 45.408 45.100 -0.197 0.000 1.611 221 G HN 0.575 nan 8.290 nan 0.000 0.580 222 A N 0.419 122.971 122.820 -0.446 0.000 1.969 222 A HA 0.132 4.453 4.320 0.001 0.000 0.218 222 A C 1.357 178.520 177.584 -0.702 0.000 1.169 222 A CA 0.526 52.031 52.037 -0.887 0.000 0.635 222 A CB -0.250 18.164 19.000 -0.977 0.000 0.810 222 A HN 0.396 nan 8.150 nan 0.000 0.445 223 F N 0.444 120.306 119.950 -0.147 0.000 2.696 223 F HA 0.225 4.753 4.527 0.001 0.000 0.296 223 F C 1.945 177.724 175.800 -0.035 0.000 1.181 223 F CA 0.056 58.023 58.000 -0.055 0.000 1.411 223 F CB -0.756 38.221 39.000 -0.038 0.000 1.014 223 F HN 0.014 nan 8.300 nan 0.000 0.512 224 S N -0.087 115.629 115.700 0.027 0.000 2.354 224 S HA -0.214 4.256 4.470 0.001 0.000 0.219 224 S C 1.804 176.374 174.600 -0.050 0.000 1.035 224 S CA 1.494 59.662 58.200 -0.053 0.000 1.037 224 S CB -0.455 62.640 63.200 -0.176 0.000 0.956 224 S HN 0.420 nan 8.310 nan 0.000 0.428 225 Y N 1.401 121.676 120.300 -0.042 0.000 2.014 225 Y HA -0.234 4.317 4.550 0.001 0.000 0.272 225 Y C 2.429 178.340 175.900 0.019 0.000 1.164 225 Y CA 1.530 59.614 58.100 -0.027 0.000 1.114 225 Y CB -0.962 37.465 38.460 -0.056 0.000 0.961 225 Y HN 0.188 nan 8.280 nan 0.000 0.489 226 L N 0.227 121.591 121.223 0.234 0.000 2.051 226 L HA -0.296 4.044 4.340 0.001 0.000 0.214 226 L C 2.274 179.296 176.870 0.253 0.000 1.076 226 L CA 1.936 56.937 54.840 0.268 0.000 0.758 226 L CB -1.155 41.091 42.059 0.312 0.000 0.890 226 L HN 0.238 nan 8.230 nan 0.000 0.433 227 A N -0.053 122.872 122.820 0.175 0.000 1.844 227 A HA -0.299 4.021 4.320 0.001 0.000 0.214 227 A C 2.445 180.078 177.584 0.083 0.000 1.217 227 A CA 2.232 54.340 52.037 0.119 0.000 0.644 227 A CB -1.121 17.917 19.000 0.062 0.000 0.850 227 A HN 0.556 nan 8.150 nan 0.000 0.456 228 R N 0.427 120.934 120.500 0.012 0.000 2.189 228 R HA -0.282 4.058 4.340 0.001 0.000 0.252 228 R C 1.216 177.487 176.300 -0.049 0.000 1.134 228 R CA 2.745 58.828 56.100 -0.029 0.000 0.954 228 R CB -1.290 28.965 30.300 -0.075 0.000 0.890 228 R HN 0.597 nan 8.270 nan 0.000 0.443 229 D N -1.216 119.125 120.400 -0.098 0.000 2.392 229 D HA -0.008 4.632 4.640 0.001 0.000 0.228 229 D C -0.339 175.630 176.300 -0.553 0.000 1.003 229 D CA 0.872 54.687 54.000 -0.307 0.000 0.917 229 D CB -0.050 40.528 40.800 -0.371 0.000 0.890 229 D HN 0.248 nan 8.370 nan 0.000 0.532 239 P HA 0.020 nan 4.420 nan 0.000 0.208 239 P C 0.175 177.527 177.300 0.087 0.000 1.200 239 P CA 1.408 64.562 63.100 0.091 0.000 0.924 239 P CB 0.738 32.498 31.700 0.100 0.000 0.774 240 I N -2.340 118.324 120.570 0.157 0.000 3.264 240 I HA 0.305 4.475 4.170 0.001 0.000 0.309 240 I C -0.738 175.446 176.117 0.111 0.000 1.099 240 I CA -1.281 60.075 61.300 0.093 0.000 0.989 240 I CB 1.872 39.923 38.000 0.085 0.000 1.250 240 I HN -0.238 nan 8.210 nan 0.000 0.478 241 N N 1.736 120.311 118.700 -0.207 0.000 2.473 241 N HA 0.727 5.467 4.740 0.001 0.000 0.291 241 N C -0.289 175.168 175.510 -0.089 0.000 1.083 241 N CA 0.101 53.045 53.050 -0.176 0.000 0.951 241 N CB 1.879 40.199 38.487 -0.278 0.000 1.164 241 N HN 0.736 nan 8.380 nan 0.000 0.480 242 A N 1.551 124.323 122.820 -0.080 0.000 2.957 242 A HA -0.018 4.303 4.320 0.001 0.000 0.114 242 A C 1.190 178.767 177.584 -0.012 0.000 1.422 242 A CA 0.367 52.400 52.037 -0.007 0.000 2.055 242 A CB -0.587 18.427 19.000 0.023 0.000 2.028 242 A HN 0.567 nan 8.150 nan 0.000 0.884 243 E N -0.083 120.109 120.200 -0.013 0.000 2.077 243 E HA -0.043 4.308 4.350 0.001 0.000 0.193 243 E C 0.413 176.986 176.600 -0.046 0.000 0.989 243 E CA 1.251 57.641 56.400 -0.016 0.000 0.800 243 E CB -0.385 29.312 29.700 -0.005 0.000 0.746 243 E HN 0.464 nan 8.360 nan 0.000 0.452 244 Q N -0.649 119.099 119.800 -0.086 0.000 0.510 244 Q HA -0.286 4.054 4.340 0.001 0.000 0.336 244 Q C 0.122 176.084 176.000 -0.064 0.000 1.081 244 Q CA 1.655 57.368 55.803 -0.149 0.000 0.304 244 Q CB -0.912 27.709 28.738 -0.195 0.000 5.529 244 Q HN 0.641 nan 8.270 nan 0.000 0.334 245 Q N -2.375 117.412 119.800 -0.021 0.000 2.340 245 Q HA -0.206 4.134 4.340 0.001 0.000 0.174 245 Q C 0.371 176.365 176.000 -0.009 0.000 0.585 245 Q CA 1.518 57.334 55.803 0.022 0.000 1.358 245 Q CB -2.504 26.198 28.738 -0.059 0.000 1.286 245 Q HN 0.825 nan 8.270 nan 0.000 0.940 246 F N 0.060 119.913 119.950 -0.161 0.000 1.389 246 F HA -0.253 4.274 4.527 0.000 0.000 0.070 246 F C 0.557 176.348 175.800 -0.014 0.000 0.145 246 F CA 0.931 58.891 58.000 -0.067 0.000 0.295 246 F CB -1.545 37.449 39.000 -0.009 0.000 0.715 246 F HN 0.182 nan 8.300 nan 0.000 0.664 247 T N -2.593 111.995 114.554 0.058 0.000 2.925 247 T HA 0.685 5.035 4.350 0.001 0.000 0.285 247 T C -2.065 172.600 174.700 -0.058 0.000 1.021 247 T CA -1.447 60.618 62.100 -0.057 0.000 1.042 247 T CB 2.087 70.967 68.868 0.020 0.000 1.037 247 T HN 0.467 nan 8.240 nan 0.000 0.481 248 P HA -0.006 nan 4.420 nan 0.000 0.219 248 P C 1.342 178.669 177.300 0.044 0.000 1.146 248 P CA 0.782 63.852 63.100 -0.049 0.000 0.808 248 P CB 0.160 31.823 31.700 -0.061 0.000 0.779 249 K N -0.243 120.184 120.400 0.045 0.000 2.211 249 K HA -0.146 4.175 4.320 0.001 0.000 0.203 249 K C 2.017 178.675 176.600 0.097 0.000 1.050 249 K CA 1.069 57.392 56.287 0.060 0.000 0.945 249 K CB -0.044 32.482 32.500 0.043 0.000 0.732 249 K HN 0.175 nan 8.250 nan 0.000 0.451 250 Q N 0.098 119.989 119.800 0.151 0.000 2.016 250 Q HA -0.134 4.206 4.340 0.001 0.000 0.200 250 Q C 2.186 178.296 176.000 0.184 0.000 0.978 250 Q CA 1.739 57.652 55.803 0.184 0.000 0.833 250 Q CB -0.268 28.634 28.738 0.273 0.000 0.895 250 Q HN 0.322 nan 8.270 nan 0.000 0.427 251 V N -0.092 119.982 119.914 0.268 0.000 2.568 251 V HA -0.297 3.823 4.120 0.001 0.000 0.253 251 V C 2.157 178.326 176.094 0.126 0.000 1.072 251 V CA 2.249 64.681 62.300 0.221 0.000 1.084 251 V CB -0.421 31.599 31.823 0.328 0.000 0.676 251 V HN 0.275 nan 8.190 nan 0.000 0.469 252 Q N 1.358 121.223 119.800 0.109 0.000 2.016 252 Q HA -0.122 4.218 4.340 0.001 0.000 0.200 252 Q C 2.232 178.263 176.000 0.052 0.000 0.978 252 Q CA 2.991 58.835 55.803 0.067 0.000 0.833 252 Q CB -1.122 27.649 28.738 0.055 0.000 0.895 252 Q HN 0.689 nan 8.270 nan 0.000 0.427 253 T N 0.183 114.771 114.554 0.057 0.000 2.759 253 T HA -0.127 4.223 4.350 0.001 0.000 0.269 253 T C 1.803 176.521 174.700 0.030 0.000 1.042 253 T CA 1.455 63.579 62.100 0.040 0.000 1.140 253 T CB -0.394 68.500 68.868 0.044 0.000 0.864 253 T HN 0.127 nan 8.240 nan 0.000 0.455 254 V N 1.392 121.328 119.914 0.037 0.000 2.295 254 V HA -0.141 3.979 4.120 0.001 0.000 0.246 254 V C 2.406 178.506 176.094 0.010 0.000 1.049 254 V CA 1.330 63.639 62.300 0.016 0.000 1.024 254 V CB -0.716 31.118 31.823 0.017 0.000 0.648 254 V HN 0.474 nan 8.190 nan 0.000 0.447 255 I N 0.775 121.359 120.570 0.023 0.000 2.087 255 I HA -0.360 3.810 4.170 0.001 0.000 0.240 255 I C 2.800 178.920 176.117 0.006 0.000 1.054 255 I CA 2.499 63.809 61.300 0.015 0.000 1.311 255 I CB -0.595 37.420 38.000 0.025 0.000 1.024 255 I HN 0.558 nan 8.210 nan 0.000 0.402 256 E N 0.778 120.984 120.200 0.010 0.000 2.012 256 E HA -0.266 4.084 4.350 0.001 0.000 0.197 256 E C 1.949 178.548 176.600 -0.001 0.000 1.007 256 E CA 1.142 57.545 56.400 0.004 0.000 0.816 256 E CB -0.657 29.048 29.700 0.008 0.000 0.762 256 E HN 0.439 nan 8.360 nan 0.000 0.451 257 E N 0.790 120.990 120.200 -0.001 0.000 2.095 257 E HA -0.262 4.088 4.350 0.001 0.000 0.212 257 E C 2.296 178.887 176.600 -0.014 0.000 1.044 257 E CA 1.649 58.045 56.400 -0.007 0.000 0.857 257 E CB -0.743 28.953 29.700 -0.007 0.000 0.764 257 E HN 0.249 nan 8.360 nan 0.000 0.462 258 V N 1.244 121.147 119.914 -0.018 0.000 2.317 258 V HA -0.343 3.777 4.120 0.001 0.000 0.251 258 V C 2.117 178.196 176.094 -0.025 0.000 1.065 258 V CA 2.527 64.810 62.300 -0.028 0.000 1.049 258 V CB -0.188 31.613 31.823 -0.037 0.000 0.651 258 V HN 0.249 nan 8.190 nan 0.000 0.450 259 K N -0.500 119.889 120.400 -0.019 0.000 2.031 259 K HA -0.086 4.234 4.320 0.001 0.000 0.205 259 K C 1.991 178.583 176.600 -0.014 0.000 1.049 259 K CA 1.772 58.049 56.287 -0.017 0.000 0.939 259 K CB -0.622 31.871 32.500 -0.012 0.000 0.717 259 K HN 0.512 nan 8.250 nan 0.000 0.438 260 T N 1.602 116.149 114.554 -0.011 0.000 3.026 260 T HA -0.083 4.267 4.350 0.001 0.000 0.271 260 T C 0.991 175.685 174.700 -0.011 0.000 1.149 260 T CA 1.042 63.136 62.100 -0.009 0.000 1.088 260 T CB -0.159 68.706 68.868 -0.006 0.000 0.857 260 T HN 0.250 nan 8.240 nan 0.000 0.551 261 N N 0.129 118.820 118.700 -0.014 0.000 2.118 261 N HA 0.064 4.804 4.740 0.001 0.000 0.226 261 N C -0.259 175.240 175.510 -0.019 0.000 1.305 261 N CA -0.115 52.925 53.050 -0.016 0.000 0.890 261 N CB 0.531 39.008 38.487 -0.017 0.000 1.118 261 N HN 0.177 nan 8.380 nan 0.000 0.511 262 N N 1.277 119.964 118.700 -0.021 0.000 2.701 262 N HA -0.135 4.605 4.740 0.001 0.000 0.250 262 N C -0.441 175.050 175.510 -0.032 0.000 1.046 262 N CA 0.457 53.492 53.050 -0.025 0.000 0.733 262 N CB -1.337 37.138 38.487 -0.020 0.000 0.973 262 N HN 0.048 nan 8.380 nan 0.000 0.541 263 V N 1.448 121.339 119.914 -0.039 0.000 2.458 263 V HA -0.005 4.116 4.120 0.001 0.000 0.287 263 V C 0.058 176.110 176.094 -0.069 0.000 1.009 263 V CA -0.766 61.505 62.300 -0.049 0.000 1.091 263 V CB 0.504 32.295 31.823 -0.054 0.000 0.960 263 V HN 0.204 nan 8.190 nan 0.000 0.476 264 P HA -0.064 nan 4.420 nan 0.000 0.216 264 P C 0.513 177.737 177.300 -0.127 0.000 1.153 264 P CA 1.022 64.076 63.100 -0.077 0.000 0.848 264 P CB 0.250 31.917 31.700 -0.055 0.000 0.787 265 T N 2.430 116.879 114.554 -0.175 0.000 2.848 265 T HA 0.516 4.867 4.350 0.001 0.000 0.285 265 T C -0.010 174.334 174.700 -0.594 0.000 0.995 265 T CA -0.522 61.367 62.100 -0.351 0.000 0.970 265 T CB 1.675 70.353 68.868 -0.317 0.000 0.976 265 T HN -0.006 nan 8.240 nan 0.000 0.441 266 I N 0.105 120.227 120.570 -0.747 0.000 2.957 266 I HA 0.865 5.035 4.170 0.001 0.000 0.310 266 I C -1.617 173.873 176.117 -1.045 0.000 1.063 266 I CA -1.515 59.352 61.300 -0.722 0.000 1.033 266 I CB 1.444 39.261 38.000 -0.304 0.000 1.230 266 I HN 0.577 nan 8.210 nan 0.000 0.447 267 F N 1.961 121.840 119.950 -0.119 0.000 2.824 267 F HA 0.781 5.309 4.527 0.001 0.000 0.330 267 F C -0.053 175.686 175.800 -0.102 0.000 1.175 267 F CA -0.698 57.241 58.000 -0.102 0.000 0.974 267 F CB 1.152 40.077 39.000 -0.125 0.000 1.430 267 F HN 0.798 nan 8.300 nan 0.000 0.507 268 c N -0.069 118.640 118.600 0.182 0.000 3.332 268 c HA 0.723 5.293 4.570 0.001 0.000 0.329 268 c C -1.473 172.698 174.090 0.134 0.000 1.434 268 c CA -0.477 55.910 56.329 0.098 0.000 1.314 268 c CB 1.832 44.388 42.510 0.077 0.000 1.664 268 c HN 0.818 nan 8.230 nan 0.000 0.457 269 E N 0.557 120.844 120.200 0.145 0.000 2.242 269 E HA 0.307 4.657 4.350 0.001 0.000 0.275 269 E C 0.525 177.153 176.600 0.046 0.000 1.002 269 E CA -0.023 56.462 56.400 0.142 0.000 0.841 269 E CB 1.161 30.989 29.700 0.213 0.000 1.109 269 E HN 0.635 nan 8.360 nan 0.000 0.394 270 S N 0.039 115.674 115.700 -0.109 0.000 2.803 270 S HA -0.084 4.387 4.470 0.001 0.000 0.226 270 S C 0.955 175.553 174.600 -0.004 0.000 0.962 270 S CA 0.661 58.765 58.200 -0.160 0.000 0.968 270 S CB -0.702 62.187 63.200 -0.519 0.000 0.786 270 S HN 0.573 nan 8.310 nan 0.000 0.527 271 T N -1.964 112.639 114.554 0.082 0.000 3.043 271 T HA 0.452 4.802 4.350 0.001 0.000 0.272 271 T C 0.262 175.051 174.700 0.148 0.000 0.990 271 T CA 0.233 62.407 62.100 0.122 0.000 0.897 271 T CB -0.033 68.931 68.868 0.160 0.000 1.111 271 T HN 0.549 nan 8.240 nan 0.000 0.529 272 V N -1.189 118.824 119.914 0.165 0.000 3.102 272 V HA 0.875 4.995 4.120 0.001 0.000 0.312 272 V C 0.025 176.218 176.094 0.164 0.000 1.135 272 V CA -1.021 61.395 62.300 0.192 0.000 1.022 272 V CB 1.396 33.434 31.823 0.358 0.000 1.056 272 V HN 0.249 nan 8.190 nan 0.000 0.436 273 S N 0.736 116.522 115.700 0.144 0.000 2.585 273 S HA 0.179 4.650 4.470 0.001 0.000 0.273 273 S C 0.683 175.380 174.600 0.162 0.000 1.339 273 S CA 0.467 58.743 58.200 0.127 0.000 1.028 273 S CB 0.824 64.085 63.200 0.101 0.000 0.906 273 S HN 1.116 nan 8.310 nan 0.000 0.528 274 D N 2.340 122.814 120.400 0.124 0.000 2.354 274 D HA 0.069 4.709 4.640 0.001 0.000 0.209 274 D C 0.481 176.853 176.300 0.120 0.000 1.015 274 D CA 0.142 54.209 54.000 0.112 0.000 0.867 274 D CB -0.282 40.567 40.800 0.081 0.000 0.933 274 D HN 0.516 nan 8.370 nan 0.000 0.520 292 L N 2.207 123.526 121.223 0.160 0.000 2.307 292 L HA 0.526 4.866 4.340 0.001 0.000 0.284 292 L C -0.782 176.299 176.870 0.353 0.000 1.023 292 L CA -0.789 54.241 54.840 0.316 0.000 0.810 292 L CB 0.776 42.891 42.059 0.094 0.000 1.231 292 L HN 0.435 nan 8.230 nan 0.000 0.423 293 Y N 2.050 122.543 120.300 0.322 0.000 2.330 293 Y HA 0.434 4.984 4.550 0.001 0.000 0.336 293 Y C 0.663 176.754 175.900 0.319 0.000 1.036 293 Y CA -0.689 57.571 58.100 0.267 0.000 1.125 293 Y CB 1.449 40.002 38.460 0.156 0.000 1.194 293 Y HN 0.281 nan 8.280 nan 0.000 0.469 294 V N -0.282 119.894 119.914 0.438 0.000 3.261 294 V HA 0.046 4.166 4.120 0.001 0.000 0.212 294 V C 0.508 177.000 176.094 0.663 0.000 1.381 294 V CA 0.171 62.751 62.300 0.467 0.000 1.322 294 V CB 0.054 31.939 31.823 0.103 0.000 1.188 294 V HN 0.504 nan 8.190 nan 0.000 0.520 295 D N 1.008 121.683 120.400 0.458 0.000 2.349 295 D HA 0.315 4.956 4.640 0.001 0.000 0.224 295 D C 0.625 177.081 176.300 0.260 0.000 1.029 295 D CA 0.945 55.128 54.000 0.305 0.000 0.879 295 D CB 0.699 41.597 40.800 0.163 0.000 0.906 295 D HN 0.377 nan 8.370 nan 0.000 0.528 296 S N -0.928 114.958 115.700 0.311 0.000 2.558 296 S HA 0.395 4.866 4.470 0.001 0.000 0.277 296 S C -0.886 173.886 174.600 0.287 0.000 1.143 296 S CA -0.846 57.510 58.200 0.261 0.000 0.865 296 S CB 0.314 63.638 63.200 0.207 0.000 1.102 296 S HN -0.046 nan 8.310 nan 0.000 0.454 297 L N 2.496 123.816 121.223 0.161 0.000 2.744 297 L HA 0.625 4.966 4.340 0.001 0.000 0.218 297 L C 1.162 178.100 176.870 0.113 0.000 1.190 297 L CA -0.300 54.590 54.840 0.083 0.000 0.869 297 L CB 0.857 42.919 42.059 0.004 0.000 1.652 297 L HN 0.890 nan 8.230 nan 0.000 0.519 298 S N -1.863 113.834 115.700 -0.005 0.000 2.786 298 S HA 0.526 4.996 4.470 0.001 0.000 0.302 298 S C -0.162 174.444 174.600 0.010 0.000 1.080 298 S CA -0.098 58.127 58.200 0.041 0.000 0.925 298 S CB 1.394 64.570 63.200 -0.040 0.000 1.325 298 S HN 0.689 nan 8.310 nan 0.000 0.576 299 T N -1.106 113.456 114.554 0.012 0.000 2.852 299 T HA 0.392 4.742 4.350 0.001 0.000 0.281 299 T C 0.730 175.421 174.700 -0.015 0.000 0.993 299 T CA -0.057 62.045 62.100 0.004 0.000 0.933 299 T CB 0.180 69.058 68.868 0.016 0.000 1.187 299 T HN 0.777 nan 8.240 nan 0.000 0.559 300 E N -0.492 119.701 120.200 -0.011 0.000 2.515 300 E HA 0.117 4.467 4.350 0.001 0.000 0.201 300 E C 0.588 177.180 176.600 -0.014 0.000 1.071 300 E CA 0.411 56.801 56.400 -0.016 0.000 0.880 300 E CB 0.082 29.776 29.700 -0.011 0.000 0.828 300 E HN 0.446 nan 8.360 nan 0.000 0.540 301 E N 0.069 120.263 120.200 -0.010 0.000 2.447 301 E HA 0.505 4.855 4.350 0.001 0.000 0.258 301 E C 0.219 176.813 176.600 -0.010 0.000 0.916 301 E CA -0.165 56.232 56.400 -0.005 0.000 0.846 301 E CB 1.381 31.085 29.700 0.008 0.000 1.517 301 E HN 0.119 nan 8.360 nan 0.000 0.418 302 G N 1.560 110.361 108.800 0.001 0.000 2.901 302 G HA2 -0.155 3.805 3.960 0.001 0.000 0.654 302 G HA3 -0.155 3.805 3.960 0.001 0.000 0.654 302 G C -2.518 172.338 174.900 -0.073 0.000 1.550 302 G CA -0.214 44.888 45.100 0.003 0.000 0.978 302 G HN 0.393 nan 8.290 nan 0.000 0.566 303 P HA 0.511 nan 4.420 nan 0.000 0.279 303 P C 0.339 177.263 177.300 -0.627 0.000 1.252 303 P CA 0.550 63.439 63.100 -0.351 0.000 0.811 303 P CB 1.368 32.775 31.700 -0.488 0.000 1.035 304 V N -0.194 119.377 119.914 -0.571 0.000 6.629 304 V HA -0.112 4.009 4.120 0.001 0.000 0.347 304 V C -1.478 174.443 176.094 -0.288 0.000 0.444 304 V CA 0.570 62.538 62.300 -0.553 0.000 0.717 304 V CB -1.954 29.192 31.823 -1.129 0.000 0.354 304 V HN 0.651 nan 8.190 nan 0.000 0.961 305 P HA 0.077 nan 4.420 nan 0.000 0.245 305 P C 0.556 177.823 177.300 -0.055 0.000 1.203 305 P CA 1.603 64.648 63.100 -0.091 0.000 0.792 305 P CB 0.635 32.293 31.700 -0.070 0.000 0.997 306 T N -4.732 109.794 114.554 -0.046 0.000 2.933 306 T HA 0.295 4.645 4.350 0.001 0.000 0.305 306 T C 0.353 175.088 174.700 0.058 0.000 1.092 306 T CA -0.696 61.412 62.100 0.014 0.000 1.008 306 T CB 0.844 69.725 68.868 0.021 0.000 1.102 306 T HN -0.193 nan 8.240 nan 0.000 0.469 307 F N 2.956 122.891 119.950 -0.025 0.000 2.141 307 F HA -0.128 4.399 4.527 0.001 0.000 0.300 307 F C 1.189 177.018 175.800 0.048 0.000 1.079 307 F CA 1.578 59.580 58.000 0.003 0.000 1.264 307 F CB -0.697 38.301 39.000 -0.003 0.000 1.011 307 F HN 0.517 nan 8.300 nan 0.000 0.487 308 L N 0.823 121.890 121.223 -0.260 0.000 1.948 308 L HA -0.233 4.107 4.340 0.001 0.000 0.212 308 L C 2.431 179.180 176.870 -0.202 0.000 1.074 308 L CA 2.035 56.670 54.840 -0.342 0.000 0.753 308 L CB -1.847 40.141 42.059 -0.117 0.000 0.888 308 L HN 0.117 nan 8.230 nan 0.000 0.432 309 D N -0.184 120.157 120.400 -0.098 0.000 2.248 309 D HA -0.280 4.360 4.640 0.001 0.000 0.191 309 D C 2.324 178.593 176.300 -0.052 0.000 1.013 309 D CA 1.631 55.592 54.000 -0.066 0.000 0.883 309 D CB -0.251 40.502 40.800 -0.079 0.000 0.915 309 D HN 0.345 nan 8.370 nan 0.000 0.448 310 L N 0.299 121.478 121.223 -0.073 0.000 1.976 310 L HA -0.185 4.156 4.340 0.001 0.000 0.209 310 L C 2.471 179.396 176.870 0.091 0.000 1.071 310 L CA 1.223 56.064 54.840 0.002 0.000 0.746 310 L CB -0.327 41.793 42.059 0.102 0.000 0.890 310 L HN 0.009 nan 8.230 nan 0.000 0.432 311 L N 0.173 121.383 121.223 -0.021 0.000 2.079 311 L HA -0.211 4.129 4.340 0.001 0.000 0.210 311 L C 3.152 180.016 176.870 -0.010 0.000 1.081 311 L CA 1.728 56.560 54.840 -0.014 0.000 0.752 311 L CB -1.356 40.600 42.059 -0.170 0.000 0.896 311 L HN 0.524 nan 8.230 nan 0.000 0.433 312 E N -0.156 120.025 120.200 -0.032 0.000 2.106 312 E HA -0.201 4.150 4.350 0.001 0.000 0.192 312 E C 1.071 177.680 176.600 0.015 0.000 0.984 312 E CA 0.626 57.011 56.400 -0.025 0.000 0.806 312 E CB -0.723 28.961 29.700 -0.027 0.000 0.750 312 E HN 0.463 nan 8.360 nan 0.000 0.458 313 Y N 0.000 120.260 120.300 -0.067 0.000 2.660 313 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 313 Y CA 0.000 58.069 58.100 -0.052 0.000 1.940 313 Y CB 0.000 38.427 38.460 -0.054 0.000 1.050 313 Y HN 0.000 nan 8.280 nan 0.000 0.758