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 4sbv_1_B DATA FIRST_RESID 62 DATA SEQUENCE SSMDVTILSH CELSTELAVT VTIVVTSELV MPFTVGTWLR GVAQNWSKYA DATA SEQUENCE WVAIRYTYLP SCPTTTSGAI HMGFQYDMAD TLPVSVNQLS NLKGYVTGPV DATA SEQUENCE WEGQSGLcFV NNTKcPDTSR AITIALDTNE VSEKRYPFKT ATDYATAVGV DATA SEQUENCE NANIGNILVP ARLVTAMEGG SSKTAVNTGR LYASYTIRLI EPIAAALNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 62 S HA 0.000 nan 4.470 nan 0.000 0.327 62 S C 0.000 174.614 174.600 0.024 0.000 1.055 62 S CA 0.000 58.210 58.200 0.016 0.000 1.107 62 S CB 0.000 63.214 63.200 0.023 0.000 0.593 63 S N 1.077 116.792 115.700 0.026 0.000 2.623 63 S HA 0.560 5.030 4.470 0.000 0.000 0.278 63 S C 0.664 175.290 174.600 0.044 0.000 1.148 63 S CA -0.719 57.499 58.200 0.030 0.000 1.028 63 S CB 0.462 63.678 63.200 0.026 0.000 1.145 63 S HN 0.706 nan 8.310 nan 0.000 0.523 64 M N 0.730 120.356 119.600 0.044 0.000 2.431 64 M HA 0.206 4.686 4.480 0.000 0.000 0.237 64 M C -0.234 176.105 176.300 0.065 0.000 1.130 64 M CA 0.405 55.736 55.300 0.052 0.000 1.002 64 M CB -0.513 32.110 32.600 0.039 0.000 1.524 64 M HN 0.623 nan 8.290 nan 0.000 0.482 65 D N -0.967 119.474 120.400 0.068 0.000 2.434 65 D HA 0.098 4.738 4.640 0.000 0.000 0.288 65 D C 0.127 176.488 176.300 0.101 0.000 1.083 65 D CA 0.358 54.405 54.000 0.078 0.000 0.903 65 D CB 1.130 41.961 40.800 0.052 0.000 1.476 65 D HN -0.017 nan 8.370 nan 0.000 0.502 66 V N 0.579 120.534 119.914 0.068 0.000 2.732 66 V HA 0.613 4.733 4.120 0.000 0.000 0.310 66 V C 0.047 176.153 176.094 0.019 0.000 1.053 66 V CA -0.545 61.777 62.300 0.037 0.000 0.957 66 V CB 1.974 33.805 31.823 0.013 0.000 1.018 66 V HN -0.061 nan 8.190 nan 0.000 0.452 67 T N 3.623 118.136 114.554 -0.067 0.000 2.886 67 T HA 0.721 5.071 4.350 0.000 0.000 0.292 67 T C -0.825 173.796 174.700 -0.132 0.000 1.012 67 T CA -0.166 61.876 62.100 -0.098 0.000 0.982 67 T CB 1.405 70.164 68.868 -0.182 0.000 1.018 67 T HN 0.378 nan 8.240 nan 0.000 0.451 68 I N 3.187 123.719 120.570 -0.064 0.000 2.433 68 I HA 0.630 4.800 4.170 0.000 0.000 0.292 68 I C -0.891 175.214 176.117 -0.021 0.000 1.001 68 I CA -0.620 60.654 61.300 -0.043 0.000 1.119 68 I CB 1.796 39.790 38.000 -0.010 0.000 1.289 68 I HN 0.407 nan 8.210 nan 0.000 0.438 69 L N 5.290 126.514 121.223 0.001 0.000 2.410 69 L HA 0.710 5.050 4.340 0.000 0.000 0.270 69 L C -0.909 176.002 176.870 0.069 0.000 0.983 69 L CA 0.239 55.115 54.840 0.060 0.000 0.822 69 L CB 1.906 44.023 42.059 0.097 0.000 1.285 69 L HN 0.577 nan 8.230 nan 0.000 0.409 70 S N 2.862 118.552 115.700 -0.015 0.000 2.566 70 S HA 0.826 5.296 4.470 0.000 0.000 0.298 70 S C -1.419 173.010 174.600 -0.286 0.000 1.083 70 S CA -0.518 57.590 58.200 -0.154 0.000 0.978 70 S CB 1.462 64.585 63.200 -0.129 0.000 1.073 70 S HN 0.763 nan 8.310 nan 0.000 0.491 71 H N -0.554 118.063 119.070 -0.754 0.000 2.904 71 H HA 0.444 5.000 4.556 0.000 0.000 0.290 71 H C -1.699 173.183 175.328 -0.743 0.000 1.437 71 H CA -0.587 55.003 56.048 -0.762 0.000 1.147 71 H CB 0.894 30.174 29.762 -0.803 0.000 1.824 71 H HN 0.748 nan 8.280 nan 0.000 0.505 72 C N 1.132 120.517 119.300 0.142 0.000 2.614 72 C HA 0.794 5.254 4.460 0.000 0.000 0.320 72 C C -0.515 174.478 174.990 0.005 0.000 1.200 72 C CA 0.080 59.122 59.018 0.041 0.000 1.700 72 C CB 1.186 28.936 27.740 0.018 0.000 2.275 72 C HN 0.868 nan 8.230 nan 0.000 0.492 73 E N 1.713 121.977 120.200 0.107 0.000 2.392 73 E HA 0.478 4.828 4.350 0.000 0.000 0.281 73 E C -1.815 174.852 176.600 0.112 0.000 1.088 73 E CA -0.602 55.835 56.400 0.062 0.000 0.850 73 E CB 0.811 30.477 29.700 -0.057 0.000 1.267 73 E HN 0.494 nan 8.360 nan 0.000 0.438 74 L N 1.619 122.819 121.223 -0.038 0.000 2.305 74 L HA 0.481 4.821 4.340 0.000 0.000 0.281 74 L C 1.101 177.889 176.870 -0.136 0.000 1.085 74 L CA -0.157 54.481 54.840 -0.335 0.000 0.813 74 L CB 0.338 42.040 42.059 -0.595 0.000 1.157 74 L HN 0.620 nan 8.230 nan 0.000 0.436 75 S N 1.184 116.826 115.700 -0.097 0.000 2.421 75 S HA 0.107 4.578 4.470 0.000 0.000 0.224 75 S C 0.805 175.389 174.600 -0.026 0.000 1.035 75 S CA 0.934 59.132 58.200 -0.004 0.000 0.953 75 S CB 0.186 63.453 63.200 0.113 0.000 0.810 75 S HN 0.970 nan 8.310 nan 0.000 0.497 76 T N 0.195 114.701 114.554 -0.081 0.000 2.775 76 T HA 0.368 4.718 4.350 0.000 0.000 0.320 76 T C -2.521 172.112 174.700 -0.112 0.000 1.597 76 T CA -0.788 61.270 62.100 -0.070 0.000 1.022 76 T CB 1.517 70.380 68.868 -0.008 0.000 1.485 76 T HN 0.358 nan 8.240 nan 0.000 0.494 77 E N 1.748 121.901 120.200 -0.078 0.000 2.227 77 E HA 0.721 5.071 4.350 0.000 0.000 0.268 77 E C -1.188 175.397 176.600 -0.025 0.000 0.907 77 E CA -1.000 55.353 56.400 -0.079 0.000 0.786 77 E CB 1.874 31.530 29.700 -0.074 0.000 1.191 77 E HN 0.411 nan 8.360 nan 0.000 0.411 78 L N -1.025 120.197 121.223 -0.002 0.000 2.491 78 L HA 0.941 5.281 4.340 0.000 0.000 0.254 78 L C -0.834 176.070 176.870 0.057 0.000 1.048 78 L CA -1.227 53.637 54.840 0.040 0.000 0.855 78 L CB 0.796 42.900 42.059 0.074 0.000 1.466 78 L HN 0.699 nan 8.230 nan 0.000 0.409 79 A N -0.274 122.581 122.820 0.058 0.000 2.564 79 A HA 1.005 5.325 4.320 0.000 0.000 0.288 79 A C -1.069 176.551 177.584 0.059 0.000 1.164 79 A CA -0.178 51.895 52.037 0.060 0.000 0.712 79 A CB 1.867 20.892 19.000 0.043 0.000 1.303 79 A HN 1.637 nan 8.150 nan 0.000 0.418 80 V N -1.869 118.079 119.914 0.058 0.000 2.914 80 V HA 0.964 5.084 4.120 0.000 0.000 0.314 80 V C -0.036 176.083 176.094 0.041 0.000 1.084 80 V CA 0.154 62.484 62.300 0.051 0.000 0.963 80 V CB 1.088 32.947 31.823 0.060 0.000 1.025 80 V HN 1.599 nan 8.190 nan 0.000 0.432 81 T N -1.056 113.518 114.554 0.034 0.000 2.604 81 T HA 0.541 4.891 4.350 0.000 0.000 0.267 81 T C 1.103 175.819 174.700 0.026 0.000 0.923 81 T CA 0.070 62.186 62.100 0.028 0.000 1.077 81 T CB 0.994 69.875 68.868 0.021 0.000 1.392 81 T HN 0.981 nan 8.240 nan 0.000 0.531 82 V N 0.230 120.156 119.914 0.020 0.000 2.332 82 V HA 0.051 4.171 4.120 0.000 0.000 0.248 82 V C 1.738 177.841 176.094 0.015 0.000 1.055 82 V CA 1.823 64.133 62.300 0.018 0.000 1.038 82 V CB -2.036 29.795 31.823 0.013 0.000 0.651 82 V HN 1.212 nan 8.190 nan 0.000 0.450 83 T N -2.333 112.228 114.554 0.012 0.000 2.905 83 T HA 0.624 4.974 4.350 0.000 0.000 0.283 83 T C -0.293 174.408 174.700 0.003 0.000 1.031 83 T CA -0.813 61.291 62.100 0.005 0.000 1.002 83 T CB 1.776 70.646 68.868 0.002 0.000 1.200 83 T HN 0.111 nan 8.240 nan 0.000 0.560 84 I N 1.573 122.138 120.570 -0.008 0.000 2.634 84 I HA 0.474 4.644 4.170 0.000 0.000 0.284 84 I C -0.002 176.107 176.117 -0.012 0.000 1.124 84 I CA -0.508 60.781 61.300 -0.018 0.000 1.417 84 I CB 1.311 39.289 38.000 -0.036 0.000 1.396 84 I HN 0.573 nan 8.210 nan 0.000 0.571 85 V N 6.472 126.379 119.914 -0.011 0.000 2.777 85 V HA 0.474 4.595 4.120 0.000 0.000 0.306 85 V C -1.135 174.954 176.094 -0.009 0.000 1.112 85 V CA -0.416 61.880 62.300 -0.005 0.000 0.917 85 V CB 2.106 33.931 31.823 0.004 0.000 1.018 85 V HN 0.386 nan 8.190 nan 0.000 0.426 86 V N 6.162 126.069 119.914 -0.011 0.000 2.334 86 V HA 0.619 4.739 4.120 0.000 0.000 0.281 86 V C 0.548 176.637 176.094 -0.008 0.000 1.016 86 V CA 0.044 62.336 62.300 -0.014 0.000 0.832 86 V CB 1.535 33.346 31.823 -0.020 0.000 0.999 86 V HN 1.089 nan 8.190 nan 0.000 0.439 87 T N 2.544 117.093 114.554 -0.008 0.000 2.937 87 T HA 0.748 5.098 4.350 0.000 0.000 0.283 87 T C -0.015 174.676 174.700 -0.015 0.000 1.012 87 T CA -0.698 61.398 62.100 -0.006 0.000 0.997 87 T CB 1.805 70.670 68.868 -0.005 0.000 1.136 87 T HN 0.768 nan 8.240 nan 0.000 0.551 88 S N 0.183 115.876 115.700 -0.011 0.000 2.541 88 S HA 0.601 5.071 4.470 0.000 0.000 0.271 88 S C -2.013 172.577 174.600 -0.016 0.000 1.133 88 S CA -0.831 57.356 58.200 -0.021 0.000 0.876 88 S CB 1.960 65.155 63.200 -0.008 0.000 1.105 88 S HN 0.569 nan 8.310 nan 0.000 0.470 89 E N 2.485 122.662 120.200 -0.039 0.000 2.263 89 E HA 0.364 4.714 4.350 0.000 0.000 0.268 89 E C -1.035 175.552 176.600 -0.022 0.000 0.884 89 E CA -0.734 55.657 56.400 -0.016 0.000 0.766 89 E CB 1.677 31.366 29.700 -0.018 0.000 1.196 89 E HN 0.589 nan 8.360 nan 0.000 0.416 90 L N 1.861 123.081 121.223 -0.006 0.000 2.426 90 L HA 0.145 4.485 4.340 0.000 0.000 0.271 90 L C 0.779 177.646 176.870 -0.006 0.000 1.169 90 L CA -0.173 54.635 54.840 -0.054 0.000 0.836 90 L CB 0.269 42.246 42.059 -0.138 0.000 1.112 90 L HN 0.325 nan 8.230 nan 0.000 0.465 91 V N 4.178 124.080 119.914 -0.019 0.000 2.135 91 V HA 0.244 4.364 4.120 0.000 0.000 0.287 91 V C 0.401 176.650 176.094 0.259 0.000 1.607 91 V CA -0.020 62.319 62.300 0.066 0.000 1.585 91 V CB -0.575 31.202 31.823 -0.076 0.000 1.470 91 V HN 0.752 nan 8.190 nan 0.000 0.513 92 M N 3.632 123.333 119.600 0.168 0.000 2.393 92 M HA 0.499 4.979 4.480 0.000 0.000 0.316 92 M C -1.881 174.390 176.300 -0.049 0.000 1.087 92 M CA -2.154 53.166 55.300 0.033 0.000 0.937 92 M CB 3.064 35.587 32.600 -0.128 0.000 1.668 92 M HN 0.043 nan 8.290 nan 0.000 0.438 93 P HA -0.158 nan 4.420 nan 0.000 0.223 93 P C 1.012 178.067 177.300 -0.407 0.000 1.144 93 P CA 1.358 64.162 63.100 -0.493 0.000 0.783 93 P CB -0.283 30.853 31.700 -0.940 0.000 0.771 94 F N 1.774 121.383 119.950 -0.568 0.000 2.187 94 F HA -0.089 4.438 4.527 0.000 0.000 0.295 94 F C 1.731 177.440 175.800 -0.152 0.000 1.091 94 F CA 1.755 59.529 58.000 -0.377 0.000 1.308 94 F CB -0.526 38.265 39.000 -0.347 0.000 1.030 94 F HN -0.144 nan 8.300 nan 0.000 0.487 95 T N -1.675 112.954 114.554 0.125 0.000 3.129 95 T HA 0.066 4.416 4.350 0.000 0.000 0.251 95 T C 1.789 176.497 174.700 0.013 0.000 1.117 95 T CA 0.584 62.742 62.100 0.095 0.000 1.034 95 T CB -0.080 68.870 68.868 0.138 0.000 0.968 95 T HN 0.138 nan 8.240 nan 0.000 0.526 96 V N 0.933 120.820 119.914 -0.046 0.000 2.488 96 V HA 0.349 4.469 4.120 0.000 0.000 0.246 96 V C 1.440 177.492 176.094 -0.070 0.000 1.046 96 V CA 1.580 63.852 62.300 -0.047 0.000 1.053 96 V CB -0.179 31.577 31.823 -0.111 0.000 0.679 96 V HN 0.768 nan 8.190 nan 0.000 0.458 97 G N -2.327 106.410 108.800 -0.105 0.000 2.550 97 G HA2 0.366 4.326 3.960 0.000 0.000 0.293 97 G HA3 0.366 4.326 3.960 0.000 0.000 0.293 97 G C 0.124 174.982 174.900 -0.070 0.000 1.402 97 G CA 0.514 45.577 45.100 -0.063 0.000 0.784 97 G HN -0.103 nan 8.290 nan 0.000 0.482 98 T N -0.621 113.923 114.554 -0.017 0.000 3.014 98 T HA -0.002 4.348 4.350 0.000 0.000 0.263 98 T C 1.529 176.268 174.700 0.064 0.000 1.078 98 T CA 1.318 63.405 62.100 -0.021 0.000 1.135 98 T CB -0.021 68.853 68.868 0.010 0.000 0.895 98 T HN 0.458 nan 8.240 nan 0.000 0.480 99 W N 1.404 122.658 121.300 -0.077 0.000 2.441 99 W HA 0.172 4.832 4.660 0.000 0.000 0.302 99 W C 1.809 178.326 176.519 -0.003 0.000 1.191 99 W CA 0.234 57.569 57.345 -0.016 0.000 1.327 99 W CB -0.287 29.165 29.460 -0.013 0.000 1.128 99 W HN 0.016 nan 8.180 nan 0.000 0.522 100 L N 1.288 122.730 121.223 0.364 0.000 2.043 100 L HA -0.275 4.065 4.340 0.000 0.000 0.212 100 L C 2.605 179.489 176.870 0.023 0.000 1.075 100 L CA 2.171 57.123 54.840 0.187 0.000 0.752 100 L CB -0.791 41.194 42.059 -0.124 0.000 0.891 100 L HN 0.123 nan 8.230 nan 0.000 0.432 101 R N -0.388 120.081 120.500 -0.052 0.000 2.096 101 R HA -0.176 4.164 4.340 0.000 0.000 0.229 101 R C 2.182 178.504 176.300 0.037 0.000 1.134 101 R CA 1.894 57.946 56.100 -0.080 0.000 0.917 101 R CB -0.821 29.284 30.300 -0.324 0.000 0.832 101 R HN 0.433 nan 8.270 nan 0.000 0.430 102 G N -0.550 108.217 108.800 -0.055 0.000 2.499 102 G HA2 -0.206 3.754 3.960 0.000 0.000 0.221 102 G HA3 -0.206 3.754 3.960 0.000 0.000 0.221 102 G C 1.200 176.041 174.900 -0.099 0.000 1.109 102 G CA 1.181 46.231 45.100 -0.084 0.000 0.749 102 G HN 0.280 nan 8.290 nan 0.000 0.568 103 V N 0.871 120.717 119.914 -0.112 0.000 2.391 103 V HA 0.147 4.267 4.120 0.000 0.000 0.237 103 V C 3.168 179.452 176.094 0.317 0.000 1.046 103 V CA 1.324 63.609 62.300 -0.025 0.000 1.053 103 V CB -1.055 30.635 31.823 -0.222 0.000 0.704 103 V HN 0.379 nan 8.190 nan 0.000 0.475 104 A N 0.230 123.241 122.820 0.318 0.000 1.954 104 A HA -0.440 3.880 4.320 0.000 0.000 0.222 104 A C 2.184 180.155 177.584 0.645 0.000 1.199 104 A CA 2.905 55.226 52.037 0.474 0.000 0.657 104 A CB -0.889 18.260 19.000 0.250 0.000 0.823 104 A HN 0.668 nan 8.150 nan 0.000 0.463 105 Q N 0.814 120.910 119.800 0.493 0.000 2.224 105 Q HA -0.238 4.102 4.340 0.000 0.000 0.213 105 Q C 1.009 176.882 176.000 -0.213 0.000 0.998 105 Q CA 2.278 58.006 55.803 -0.125 0.000 0.895 105 Q CB -0.527 28.206 28.738 -0.008 0.000 0.926 105 Q HN 0.880 nan 8.270 nan 0.000 0.417 106 N N -1.083 117.554 118.700 -0.106 0.000 2.322 106 N HA 0.017 4.757 4.740 0.000 0.000 0.216 106 N C -0.793 174.379 175.510 -0.563 0.000 1.144 106 N CA 0.047 52.858 53.050 -0.399 0.000 0.830 106 N CB 0.274 38.426 38.487 -0.559 0.000 1.034 106 N HN 0.200 nan 8.380 nan 0.000 0.484 107 W N 0.625 121.906 121.300 -0.032 0.000 2.844 107 W HA 0.230 4.890 4.660 0.000 0.000 0.340 107 W C 0.634 177.174 176.519 0.035 0.000 1.093 107 W CA -0.641 56.720 57.345 0.027 0.000 1.212 107 W CB 1.794 31.302 29.460 0.081 0.000 1.422 107 W HN -0.070 nan 8.180 nan 0.000 0.515 108 S N 1.433 117.275 115.700 0.237 0.000 2.356 108 S HA 0.009 4.479 4.470 0.000 0.000 0.219 108 S C 0.689 175.431 174.600 0.236 0.000 1.036 108 S CA 0.710 59.007 58.200 0.161 0.000 0.965 108 S CB 0.391 63.644 63.200 0.089 0.000 0.864 108 S HN 0.316 nan 8.310 nan 0.000 0.471 109 K N -0.043 120.487 120.400 0.216 0.000 2.393 109 K HA 0.597 4.917 4.320 0.000 0.000 0.241 109 K C -1.145 175.574 176.600 0.198 0.000 1.055 109 K CA -0.853 55.521 56.287 0.144 0.000 0.951 109 K CB 1.305 33.825 32.500 0.034 0.000 1.285 109 K HN 0.362 nan 8.250 nan 0.000 0.500 110 Y N -2.882 117.418 120.300 -0.001 0.000 2.814 110 Y HA 0.631 5.181 4.550 0.000 0.000 0.348 110 Y C -2.285 173.527 175.900 -0.146 0.000 1.245 110 Y CA -1.349 56.684 58.100 -0.111 0.000 1.086 110 Y CB 0.774 39.111 38.460 -0.205 0.000 1.373 110 Y HN 0.524 nan 8.280 nan 0.000 0.451 111 A N 0.672 123.485 122.820 -0.012 0.000 2.513 111 A HA 0.533 4.853 4.320 0.000 0.000 0.296 111 A C -2.296 175.372 177.584 0.140 0.000 1.052 111 A CA -0.663 51.340 52.037 -0.056 0.000 0.714 111 A CB 0.669 19.622 19.000 -0.078 0.000 1.279 111 A HN 0.785 nan 8.150 nan 0.000 0.397 112 W N 2.925 124.390 121.300 0.274 0.000 2.419 112 W HA 0.377 5.037 4.660 0.000 0.000 0.312 112 W C 0.966 177.557 176.519 0.119 0.000 1.323 112 W CA -0.293 57.175 57.345 0.204 0.000 1.293 112 W CB 1.304 30.878 29.460 0.189 0.000 1.324 112 W HN 0.519 nan 8.180 nan 0.000 0.512 113 V N 3.493 123.634 119.914 0.379 0.000 2.426 113 V HA 0.149 4.269 4.120 0.000 0.000 0.242 113 V C 0.944 177.152 176.094 0.188 0.000 1.036 113 V CA 1.204 63.630 62.300 0.210 0.000 1.044 113 V CB -0.540 31.366 31.823 0.138 0.000 0.688 113 V HN 0.537 nan 8.190 nan 0.000 0.462 114 A N -0.538 122.409 122.820 0.211 0.000 2.520 114 A HA 0.783 5.103 4.320 0.000 0.000 0.298 114 A C -1.325 176.279 177.584 0.034 0.000 1.051 114 A CA -0.277 51.816 52.037 0.095 0.000 0.690 114 A CB 2.090 21.111 19.000 0.035 0.000 1.281 114 A HN 0.144 nan 8.150 nan 0.000 0.402 115 I N 1.162 121.660 120.570 -0.120 0.000 2.692 115 I HA 0.647 4.817 4.170 0.000 0.000 0.293 115 I C -0.971 175.005 176.117 -0.235 0.000 1.200 115 I CA -0.542 60.559 61.300 -0.331 0.000 1.036 115 I CB 1.837 39.272 38.000 -0.942 0.000 1.258 115 I HN 0.883 nan 8.210 nan 0.000 0.421 116 R N 5.988 126.320 120.500 -0.280 0.000 2.548 116 R HA 0.453 4.793 4.340 0.000 0.000 0.280 116 R C -2.288 173.890 176.300 -0.203 0.000 1.061 116 R CA -0.484 55.518 56.100 -0.163 0.000 0.915 116 R CB 1.773 31.963 30.300 -0.183 0.000 1.210 116 R HN 0.536 nan 8.270 nan 0.000 0.442 117 Y N 1.596 121.906 120.300 0.016 0.000 2.342 117 Y HA 0.452 5.002 4.550 0.000 0.000 0.334 117 Y C 0.143 176.099 175.900 0.093 0.000 1.067 117 Y CA -0.230 57.903 58.100 0.054 0.000 1.128 117 Y CB 2.547 41.030 38.460 0.038 0.000 1.200 117 Y HN 0.488 nan 8.280 nan 0.000 0.464 118 T N 1.586 116.318 114.554 0.296 0.000 2.896 118 T HA 0.341 4.691 4.350 0.000 0.000 0.297 118 T C -1.834 173.067 174.700 0.335 0.000 1.108 118 T CA -0.908 61.368 62.100 0.293 0.000 1.004 118 T CB 1.637 70.690 68.868 0.309 0.000 1.159 118 T HN 0.485 nan 8.240 nan 0.000 0.499 119 Y N 1.129 121.511 120.300 0.136 0.000 2.528 119 Y HA 0.793 5.343 4.550 0.000 0.000 0.335 119 Y C -1.710 174.269 175.900 0.132 0.000 1.093 119 Y CA -1.476 56.702 58.100 0.130 0.000 1.134 119 Y CB 1.150 39.630 38.460 0.034 0.000 1.253 119 Y HN 0.569 nan 8.280 nan 0.000 0.478 120 L N 6.519 127.558 121.223 -0.307 0.000 2.470 120 L HA 0.445 4.785 4.340 0.000 0.000 0.268 120 L C -2.660 174.040 176.870 -0.284 0.000 0.964 120 L CA -2.117 52.667 54.840 -0.093 0.000 0.839 120 L CB 2.529 44.580 42.059 -0.013 0.000 1.276 120 L HN 0.506 nan 8.230 nan 0.000 0.403 121 P HA 0.075 nan 4.420 nan 0.000 0.274 121 P C -0.079 177.248 177.300 0.046 0.000 1.231 121 P CA -0.160 63.010 63.100 0.116 0.000 0.790 121 P CB 1.987 33.856 31.700 0.283 0.000 0.951 122 S N 0.376 116.111 115.700 0.059 0.000 2.911 122 S HA 0.193 4.663 4.470 0.000 0.000 0.261 122 S C 0.432 175.075 174.600 0.072 0.000 1.021 122 S CA -0.404 57.825 58.200 0.047 0.000 1.222 122 S CB -0.672 62.531 63.200 0.005 0.000 1.171 122 S HN 0.677 nan 8.310 nan 0.000 0.669 123 C N 0.871 120.240 119.300 0.115 0.000 2.656 123 C HA 0.905 5.365 4.460 0.000 0.000 0.404 123 C C -2.611 172.438 174.990 0.099 0.000 1.423 123 C CA -2.094 56.986 59.018 0.103 0.000 1.784 123 C CB -0.150 27.666 27.740 0.127 0.000 2.093 123 C HN 0.314 nan 8.230 nan 0.000 0.492 124 P HA 0.295 nan 4.420 nan 0.000 0.274 124 P C 0.552 177.820 177.300 -0.053 0.000 1.231 124 P CA -0.020 63.080 63.100 -0.000 0.000 0.790 124 P CB 0.307 31.996 31.700 -0.019 0.000 0.951 125 T N -1.190 113.245 114.554 -0.197 0.000 3.139 125 T HA -0.074 4.276 4.350 0.000 0.000 0.267 125 T C 1.188 175.603 174.700 -0.474 0.000 1.164 125 T CA 1.636 63.407 62.100 -0.549 0.000 1.075 125 T CB -0.908 67.581 68.868 -0.631 0.000 0.904 125 T HN 0.667 nan 8.240 nan 0.000 0.540 126 T N -2.043 112.391 114.554 -0.200 0.000 3.040 126 T HA 0.106 4.456 4.350 0.000 0.000 0.266 126 T C 0.709 175.404 174.700 -0.008 0.000 1.005 126 T CA -0.392 61.641 62.100 -0.113 0.000 0.906 126 T CB -0.187 68.629 68.868 -0.087 0.000 1.082 126 T HN 0.149 nan 8.240 nan 0.000 0.531 127 T N 4.034 118.614 114.554 0.042 0.000 2.831 127 T HA 0.320 4.670 4.350 0.000 0.000 0.291 127 T C 0.440 175.230 174.700 0.150 0.000 0.981 127 T CA 0.056 62.218 62.100 0.103 0.000 1.174 127 T CB 0.447 69.402 68.868 0.146 0.000 0.929 127 T HN 0.606 nan 8.240 nan 0.000 0.532 128 S N 2.635 118.402 115.700 0.111 0.000 2.541 128 S HA 0.853 5.323 4.470 0.000 0.000 0.283 128 S C 0.228 174.894 174.600 0.109 0.000 1.196 128 S CA -0.036 58.239 58.200 0.126 0.000 1.062 128 S CB 1.528 64.779 63.200 0.085 0.000 1.009 128 S HN 1.251 nan 8.310 nan 0.000 0.502 129 G N 0.727 109.587 108.800 0.099 0.000 2.341 129 G HA2 0.613 4.573 3.960 0.000 0.000 0.293 129 G HA3 0.613 4.573 3.960 0.000 0.000 0.293 129 G C -1.203 173.702 174.900 0.008 0.000 1.298 129 G CA -0.211 44.925 45.100 0.060 0.000 0.868 129 G HN 1.713 nan 8.290 nan 0.000 0.540 130 A N -0.917 121.901 122.820 -0.003 0.000 2.606 130 A HA 0.854 5.174 4.320 0.000 0.000 0.293 130 A C -1.307 176.232 177.584 -0.075 0.000 1.082 130 A CA -0.302 51.679 52.037 -0.093 0.000 0.685 130 A CB 1.643 20.622 19.000 -0.036 0.000 1.284 130 A HN 1.879 nan 8.150 nan 0.000 0.408 131 I N 0.865 121.254 120.570 -0.301 0.000 2.603 131 I HA 0.633 4.803 4.170 0.000 0.000 0.300 131 I C -1.180 174.698 176.117 -0.398 0.000 1.017 131 I CA -0.566 60.592 61.300 -0.236 0.000 1.098 131 I CB 1.466 39.218 38.000 -0.414 0.000 1.279 131 I HN 0.775 nan 8.210 nan 0.000 0.437 132 H N 7.562 126.518 119.070 -0.190 0.000 2.782 132 H HA 0.496 5.052 4.556 0.000 0.000 0.347 132 H C -1.260 173.952 175.328 -0.193 0.000 1.038 132 H CA -0.868 55.047 56.048 -0.222 0.000 1.255 132 H CB 1.980 31.714 29.762 -0.047 0.000 1.623 132 H HN 0.462 nan 8.280 nan 0.000 0.525 133 M N 1.510 121.002 119.600 -0.180 0.000 2.644 133 M HA 0.689 5.169 4.480 0.000 0.000 0.304 133 M C 0.030 176.222 176.300 -0.179 0.000 1.215 133 M CA -0.844 54.352 55.300 -0.173 0.000 0.871 133 M CB 3.226 35.692 32.600 -0.223 0.000 1.740 133 M HN 0.759 nan 8.290 nan 0.000 0.464 134 G N 0.655 109.342 108.800 -0.189 0.000 2.576 134 G HA2 0.746 4.706 3.960 0.000 0.000 0.290 134 G HA3 0.746 4.706 3.960 0.000 0.000 0.290 134 G C -2.368 172.431 174.900 -0.167 0.000 1.442 134 G CA -0.520 44.481 45.100 -0.165 0.000 0.792 134 G HN 0.410 nan 8.290 nan 0.000 0.491 135 F N 0.213 120.088 119.950 -0.125 0.000 2.520 135 F HA 0.623 5.150 4.527 0.000 0.000 0.322 135 F C 0.401 175.920 175.800 -0.468 0.000 1.103 135 F CA -0.951 56.845 58.000 -0.340 0.000 0.926 135 F CB 2.445 41.147 39.000 -0.496 0.000 1.154 135 F HN 0.297 nan 8.300 nan 0.000 0.453 136 Q N 1.646 121.261 119.800 -0.308 0.000 2.306 136 Q HA 0.407 4.747 4.340 0.000 0.000 0.265 136 Q C -1.195 174.519 176.000 -0.475 0.000 1.022 136 Q CA -0.617 55.028 55.803 -0.263 0.000 0.853 136 Q CB 2.438 31.133 28.738 -0.071 0.000 1.327 136 Q HN 0.709 nan 8.270 nan 0.000 0.449 137 Y N -0.567 119.758 120.300 0.042 0.000 2.717 137 Y HA 0.187 4.737 4.550 0.000 0.000 0.250 137 Y C -0.557 175.359 175.900 0.027 0.000 1.149 137 Y CA -0.728 57.382 58.100 0.016 0.000 1.211 137 Y CB 0.885 39.357 38.460 0.020 0.000 1.289 137 Y HN 0.543 nan 8.280 nan 0.000 0.552 138 D N -0.643 119.847 120.400 0.151 0.000 2.479 138 D HA 0.234 4.874 4.640 0.000 0.000 0.246 138 D C 0.378 176.728 176.300 0.083 0.000 1.336 138 D CA -0.474 53.594 54.000 0.113 0.000 0.967 138 D CB 1.125 41.986 40.800 0.101 0.000 1.275 138 D HN -0.032 nan 8.370 nan 0.000 0.577 139 M N 2.660 122.309 119.600 0.083 0.000 2.530 139 M HA 0.015 4.495 4.480 0.000 0.000 0.261 139 M C 1.850 178.184 176.300 0.055 0.000 1.067 139 M CA 1.360 56.706 55.300 0.077 0.000 1.071 139 M CB -0.156 32.516 32.600 0.119 0.000 1.405 139 M HN 0.677 nan 8.290 nan 0.000 0.478 140 A N -0.802 122.048 122.820 0.051 0.000 2.067 140 A HA -0.076 4.244 4.320 0.000 0.000 0.219 140 A C 0.973 178.576 177.584 0.032 0.000 1.158 140 A CA 0.726 52.784 52.037 0.035 0.000 0.661 140 A CB -0.578 18.442 19.000 0.034 0.000 0.801 140 A HN 0.310 nan 8.150 nan 0.000 0.452 141 D N 0.082 120.507 120.400 0.041 0.000 2.354 141 D HA 0.247 4.887 4.640 0.000 0.000 0.238 141 D C -0.023 176.293 176.300 0.026 0.000 1.250 141 D CA 0.816 54.838 54.000 0.037 0.000 0.911 141 D CB 0.448 41.281 40.800 0.054 0.000 1.163 141 D HN 0.108 nan 8.370 nan 0.000 0.456 142 T N 1.222 115.788 114.554 0.021 0.000 2.794 142 T HA 0.340 4.690 4.350 0.000 0.000 0.280 142 T C 0.301 175.006 174.700 0.009 0.000 0.987 142 T CA -0.707 61.401 62.100 0.012 0.000 0.993 142 T CB 0.609 69.483 68.868 0.009 0.000 0.939 142 T HN 0.089 nan 8.240 nan 0.000 0.449 143 L N 5.928 127.154 121.223 0.006 0.000 2.540 143 L HA 0.179 4.519 4.340 0.000 0.000 0.276 143 L C -1.437 175.431 176.870 -0.003 0.000 1.212 143 L CA -1.506 53.335 54.840 0.001 0.000 0.893 143 L CB -0.071 41.987 42.059 -0.001 0.000 1.138 143 L HN 0.371 nan 8.230 nan 0.000 0.491 144 P HA -0.041 nan 4.420 nan 0.000 0.265 144 P C 0.665 177.954 177.300 -0.019 0.000 1.187 144 P CA -0.091 63.001 63.100 -0.013 0.000 0.766 144 P CB 1.419 33.110 31.700 -0.015 0.000 0.820 145 V N 1.869 121.770 119.914 -0.021 0.000 2.379 145 V HA -0.063 4.057 4.120 0.000 0.000 0.243 145 V C 1.638 177.712 176.094 -0.034 0.000 1.035 145 V CA 1.855 64.141 62.300 -0.023 0.000 1.035 145 V CB -0.213 31.598 31.823 -0.020 0.000 0.673 145 V HN 0.711 nan 8.190 nan 0.000 0.457 146 S N -1.141 114.534 115.700 -0.042 0.000 2.730 146 S HA 0.300 4.770 4.470 0.000 0.000 0.284 146 S C 0.866 175.418 174.600 -0.080 0.000 1.153 146 S CA -0.153 58.013 58.200 -0.058 0.000 0.995 146 S CB 1.912 65.081 63.200 -0.052 0.000 1.058 146 S HN 0.049 nan 8.310 nan 0.000 0.552 147 V N 2.443 122.289 119.914 -0.114 0.000 2.599 147 V HA 0.022 4.142 4.120 0.000 0.000 0.245 147 V C 2.173 178.193 176.094 -0.125 0.000 1.046 147 V CA 1.093 63.295 62.300 -0.163 0.000 1.065 147 V CB -1.497 30.156 31.823 -0.284 0.000 0.703 147 V HN 0.721 nan 8.190 nan 0.000 0.464 148 N N 1.438 120.072 118.700 -0.109 0.000 2.027 148 N HA -0.275 4.465 4.740 0.000 0.000 0.200 148 N C 1.934 177.374 175.510 -0.117 0.000 1.042 148 N CA 2.412 55.398 53.050 -0.106 0.000 0.871 148 N CB -0.495 37.948 38.487 -0.073 0.000 1.063 148 N HN 0.647 nan 8.380 nan 0.000 0.438 149 Q N -0.688 119.064 119.800 -0.081 0.000 2.170 149 Q HA -0.089 4.251 4.340 0.000 0.000 0.203 149 Q C 1.753 177.711 176.000 -0.070 0.000 0.976 149 Q CA 0.779 56.544 55.803 -0.064 0.000 0.858 149 Q CB -0.203 28.512 28.738 -0.038 0.000 0.907 149 Q HN 0.308 nan 8.270 nan 0.000 0.433 150 L N 1.020 122.203 121.223 -0.067 0.000 2.291 150 L HA -0.034 4.306 4.340 0.000 0.000 0.214 150 L C 1.905 178.722 176.870 -0.087 0.000 1.120 150 L CA 2.018 56.849 54.840 -0.015 0.000 0.799 150 L CB -0.800 41.275 42.059 0.027 0.000 0.925 150 L HN 0.182 nan 8.230 nan 0.000 0.446 151 S N -1.612 113.869 115.700 -0.366 0.000 2.607 151 S HA -0.016 4.454 4.470 0.000 0.000 0.224 151 S C 1.098 175.340 174.600 -0.595 0.000 0.969 151 S CA 0.605 58.124 58.200 -1.135 0.000 0.927 151 S CB -1.010 61.573 63.200 -1.029 0.000 0.772 151 S HN 0.738 nan 8.310 nan 0.000 0.533 152 N N 0.261 118.814 118.700 -0.245 0.000 2.236 152 N HA 0.334 5.074 4.740 0.000 0.000 0.196 152 N C -0.500 175.003 175.510 -0.012 0.000 1.114 152 N CA -0.255 52.728 53.050 -0.111 0.000 0.859 152 N CB 0.231 38.676 38.487 -0.071 0.000 0.982 152 N HN 0.276 nan 8.380 nan 0.000 0.493 153 L N 0.831 122.074 121.223 0.033 0.000 2.439 153 L HA 0.199 4.539 4.340 0.000 0.000 0.259 153 L C 0.843 177.792 176.870 0.132 0.000 1.129 153 L CA -0.698 54.200 54.840 0.097 0.000 0.803 153 L CB 0.549 42.661 42.059 0.088 0.000 1.161 153 L HN -0.012 nan 8.230 nan 0.000 0.462 154 K N 1.461 121.981 120.400 0.200 0.000 2.430 154 K HA 0.093 4.413 4.320 0.000 0.000 0.280 154 K C 0.727 177.395 176.600 0.113 0.000 1.063 154 K CA 1.046 57.471 56.287 0.230 0.000 1.071 154 K CB -0.206 32.562 32.500 0.446 0.000 0.899 154 K HN 0.806 nan 8.250 nan 0.000 0.473 155 G N 4.013 112.847 108.800 0.055 0.000 2.157 155 G HA2 -0.311 3.649 3.960 0.000 0.000 0.239 155 G HA3 -0.311 3.649 3.960 0.000 0.000 0.239 155 G C 0.056 174.894 174.900 -0.102 0.000 0.982 155 G CA 0.169 45.219 45.100 -0.083 0.000 0.650 155 G HN 0.734 nan 8.290 nan 0.000 0.527 156 Y N 0.564 120.800 120.300 -0.108 0.000 2.904 156 Y HA 0.299 4.849 4.550 0.000 0.000 0.336 156 Y C 0.327 176.171 175.900 -0.093 0.000 1.263 156 Y CA 1.141 59.189 58.100 -0.087 0.000 1.547 156 Y CB 0.516 38.954 38.460 -0.036 0.000 1.272 156 Y HN 0.362 nan 8.280 nan 0.000 0.596 157 V N 5.419 124.736 119.914 -0.995 0.000 2.852 157 V HA 0.374 4.494 4.120 0.000 0.000 0.300 157 V C -0.721 174.860 176.094 -0.855 0.000 1.205 157 V CA -0.829 61.025 62.300 -0.745 0.000 0.940 157 V CB 2.224 33.805 31.823 -0.403 0.000 1.047 157 V HN 0.858 nan 8.190 nan 0.000 0.429 158 T N 1.472 115.611 114.554 -0.692 0.000 2.896 158 T HA 0.951 5.301 4.350 0.000 0.000 0.297 158 T C -0.122 174.281 174.700 -0.495 0.000 1.108 158 T CA -0.514 61.159 62.100 -0.711 0.000 1.004 158 T CB 2.283 70.683 68.868 -0.780 0.000 1.159 158 T HN 1.320 nan 8.240 nan 0.000 0.499 159 G N 1.482 109.971 108.800 -0.518 0.000 2.616 159 G HA2 0.636 4.596 3.960 0.000 0.000 0.294 159 G HA3 0.636 4.596 3.960 0.000 0.000 0.294 159 G C -3.392 171.228 174.900 -0.467 0.000 1.489 159 G CA -1.132 43.699 45.100 -0.448 0.000 0.836 159 G HN 0.535 nan 8.290 nan 0.000 0.527 160 P HA 0.115 nan 4.420 nan 0.000 0.268 160 P C 1.552 178.547 177.300 -0.508 0.000 1.204 160 P CA 0.022 62.834 63.100 -0.480 0.000 0.768 160 P CB 1.337 32.655 31.700 -0.636 0.000 0.842 161 V N 1.100 120.871 119.914 -0.238 0.000 2.944 161 V HA -0.178 3.942 4.120 0.000 0.000 0.265 161 V C 1.718 177.883 176.094 0.120 0.000 1.125 161 V CA 1.372 63.628 62.300 -0.074 0.000 1.145 161 V CB -1.785 30.088 31.823 0.083 0.000 0.725 161 V HN 0.740 nan 8.190 nan 0.000 0.510 162 W N 0.592 121.931 121.300 0.066 0.000 3.177 162 W HA 0.525 5.185 4.660 0.000 0.000 0.309 162 W C 0.615 177.179 176.519 0.074 0.000 1.224 162 W CA 0.108 57.503 57.345 0.084 0.000 1.718 162 W CB -0.123 29.362 29.460 0.041 0.000 1.078 162 W HN 0.346 nan 8.180 nan 0.000 0.618 163 E N 0.741 120.694 120.200 -0.411 0.000 2.292 163 E HA 0.457 4.807 4.350 0.000 0.000 0.258 163 E C 0.923 177.457 176.600 -0.109 0.000 1.115 163 E CA 0.814 56.964 56.400 -0.416 0.000 0.929 163 E CB 1.213 30.364 29.700 -0.916 0.000 1.161 163 E HN 0.200 nan 8.360 nan 0.000 0.453 164 G N 1.215 109.973 108.800 -0.070 0.000 2.227 164 G HA2 -0.222 3.738 3.960 0.000 0.000 0.168 164 G HA3 -0.222 3.738 3.960 0.000 0.000 0.168 164 G C 0.447 175.360 174.900 0.022 0.000 1.006 164 G CA 0.204 45.312 45.100 0.013 0.000 0.684 164 G HN 0.447 nan 8.290 nan 0.000 0.489 165 Q N 0.687 120.497 119.800 0.016 0.000 2.259 165 Q HA 0.337 4.677 4.340 0.000 0.000 0.228 165 Q C 1.206 177.166 176.000 -0.066 0.000 0.909 165 Q CA 0.601 56.395 55.803 -0.016 0.000 0.948 165 Q CB -0.160 28.586 28.738 0.013 0.000 1.041 165 Q HN 0.439 nan 8.270 nan 0.000 0.445 166 S N -2.056 113.582 115.700 -0.103 0.000 2.559 166 S HA 0.107 4.577 4.470 0.000 0.000 0.226 166 S C 1.330 175.767 174.600 -0.272 0.000 1.000 166 S CA 0.149 58.260 58.200 -0.149 0.000 0.948 166 S CB 1.015 64.139 63.200 -0.126 0.000 0.870 166 S HN 0.525 nan 8.310 nan 0.000 0.497 167 G N 1.742 110.388 108.800 -0.257 0.000 2.683 167 G HA2 0.015 3.975 3.960 0.000 0.000 0.213 167 G HA3 0.015 3.975 3.960 0.000 0.000 0.213 167 G C 1.229 175.941 174.900 -0.313 0.000 1.142 167 G CA -0.093 44.771 45.100 -0.394 0.000 0.793 167 G HN 0.412 nan 8.290 nan 0.000 0.534 168 L N 2.125 123.227 121.223 -0.202 0.000 2.270 168 L HA -0.175 4.165 4.340 0.000 0.000 0.217 168 L C 2.695 179.465 176.870 -0.166 0.000 1.107 168 L CA 2.350 57.087 54.840 -0.171 0.000 0.772 168 L CB -1.182 40.795 42.059 -0.137 0.000 0.902 168 L HN 0.471 nan 8.230 nan 0.000 0.439 169 c N -2.152 116.313 118.600 -0.225 0.000 2.432 169 c HA -0.141 4.429 4.570 0.000 0.000 0.280 169 c C 2.561 176.654 174.090 0.004 0.000 1.353 169 c CA 0.019 56.263 56.329 -0.142 0.000 1.766 169 c CB -1.888 40.515 42.510 -0.178 0.000 1.924 169 c HN 0.500 nan 8.230 nan 0.000 0.509 170 F N 1.622 121.530 119.950 -0.071 0.000 2.293 170 F HA -0.038 4.489 4.527 0.000 0.000 0.300 170 F C 2.375 178.117 175.800 -0.097 0.000 1.086 170 F CA 0.928 58.886 58.000 -0.070 0.000 1.375 170 F CB 0.001 38.973 39.000 -0.048 0.000 1.045 170 F HN 0.169 nan 8.300 nan 0.000 0.516 171 V N -1.451 118.487 119.914 0.039 0.000 3.052 171 V HA -0.136 3.984 4.120 0.000 0.000 0.254 171 V C 1.413 177.454 176.094 -0.088 0.000 1.100 171 V CA 1.156 63.402 62.300 -0.090 0.000 1.112 171 V CB -0.819 30.831 31.823 -0.289 0.000 0.738 171 V HN 0.321 nan 8.190 nan 0.000 0.469 172 N N 0.332 118.995 118.700 -0.063 0.000 2.187 172 N HA -0.008 4.732 4.740 0.000 0.000 0.190 172 N C 0.322 175.808 175.510 -0.039 0.000 1.052 172 N CA 0.962 53.976 53.050 -0.060 0.000 0.863 172 N CB 0.148 38.600 38.487 -0.058 0.000 1.041 172 N HN 0.549 nan 8.380 nan 0.000 0.447 173 N N -0.853 117.844 118.700 -0.004 0.000 2.787 173 N HA -0.114 4.626 4.740 0.000 0.000 0.265 173 N C -1.590 173.920 175.510 -0.001 0.000 1.341 173 N CA 0.077 53.135 53.050 0.014 0.000 1.009 173 N CB -0.594 37.886 38.487 -0.013 0.000 0.945 173 N HN 0.153 nan 8.380 nan 0.000 0.500 174 T N 1.738 116.301 114.554 0.016 0.000 2.573 174 T HA 0.493 4.843 4.350 0.000 0.000 0.259 174 T C -0.790 173.930 174.700 0.034 0.000 0.886 174 T CA -0.716 61.386 62.100 0.003 0.000 1.110 174 T CB 1.193 70.047 68.868 -0.024 0.000 1.421 174 T HN 0.194 nan 8.240 nan 0.000 0.523 175 K N 1.427 121.840 120.400 0.022 0.000 2.701 175 K HA 0.347 4.668 4.320 0.000 0.000 0.212 175 K C -1.078 175.538 176.600 0.027 0.000 1.035 175 K CA -0.339 55.977 56.287 0.049 0.000 1.048 175 K CB 0.597 33.116 32.500 0.032 0.000 1.234 175 K HN 0.712 nan 8.250 nan 0.000 0.540 176 c N 5.211 123.830 118.600 0.031 0.000 2.447 176 c HA -0.023 4.547 4.570 0.000 0.000 0.402 176 c C -0.423 173.653 174.090 -0.024 0.000 1.473 176 c CA -1.034 55.251 56.329 -0.075 0.000 1.402 176 c CB -0.385 41.955 42.510 -0.284 0.000 2.435 176 c HN 0.580 nan 8.230 nan 0.000 0.626 177 P HA -0.097 nan 4.420 nan 0.000 0.216 177 P C 0.566 177.850 177.300 -0.026 0.000 1.153 177 P CA 1.379 64.467 63.100 -0.019 0.000 0.848 177 P CB 0.028 31.715 31.700 -0.022 0.000 0.787 178 D N 0.213 120.582 120.400 -0.053 0.000 2.994 178 D HA 0.029 4.669 4.640 0.000 0.000 0.240 178 D C 0.840 177.094 176.300 -0.076 0.000 1.195 178 D CA 0.179 54.144 54.000 -0.059 0.000 0.957 178 D CB -0.619 40.139 40.800 -0.069 0.000 1.105 178 D HN 0.125 nan 8.370 nan 0.000 0.477 179 T N -3.408 111.121 114.554 -0.042 0.000 3.163 179 T HA -0.076 4.274 4.350 0.000 0.000 0.260 179 T C 1.815 176.498 174.700 -0.028 0.000 1.156 179 T CA 0.131 62.212 62.100 -0.032 0.000 1.072 179 T CB 0.076 69.001 68.868 0.095 0.000 0.937 179 T HN -0.023 nan 8.240 nan 0.000 0.528 180 S N 2.147 117.826 115.700 -0.035 0.000 2.537 180 S HA -0.041 4.429 4.470 0.000 0.000 0.240 180 S C 1.339 175.904 174.600 -0.058 0.000 0.981 180 S CA 0.671 58.849 58.200 -0.036 0.000 0.948 180 S CB -0.289 62.892 63.200 -0.032 0.000 0.759 180 S HN 0.871 nan 8.310 nan 0.000 0.531 181 R N -0.669 119.784 120.500 -0.078 0.000 2.430 181 R HA 0.424 4.764 4.340 0.000 0.000 0.325 181 R C -0.701 175.529 176.300 -0.117 0.000 1.048 181 R CA -0.279 55.761 56.100 -0.100 0.000 1.183 181 R CB -0.424 29.821 30.300 -0.091 0.000 1.406 181 R HN 0.128 nan 8.270 nan 0.000 0.694 182 A N 1.462 124.216 122.820 -0.110 0.000 2.276 182 A HA 0.577 4.897 4.320 0.000 0.000 0.316 182 A C -0.133 177.413 177.584 -0.063 0.000 1.229 182 A CA -0.719 51.251 52.037 -0.112 0.000 0.851 182 A CB 0.411 19.314 19.000 -0.162 0.000 1.165 182 A HN 0.458 nan 8.150 nan 0.000 0.513 183 I N 2.926 123.465 120.570 -0.050 0.000 2.256 183 I HA 0.263 4.433 4.170 0.000 0.000 0.294 183 I C 0.666 176.796 176.117 0.022 0.000 1.127 183 I CA 0.571 61.820 61.300 -0.085 0.000 1.247 183 I CB 0.706 38.588 38.000 -0.197 0.000 1.460 183 I HN 0.669 nan 8.210 nan 0.000 0.511 184 T N 6.375 120.954 114.554 0.042 0.000 2.838 184 T HA 0.730 5.080 4.350 0.000 0.000 0.292 184 T C -1.204 173.513 174.700 0.029 0.000 1.113 184 T CA -0.598 61.576 62.100 0.123 0.000 1.008 184 T CB 1.651 70.714 68.868 0.325 0.000 1.259 184 T HN 0.368 nan 8.240 nan 0.000 0.520 185 I N 1.565 122.152 120.570 0.029 0.000 2.685 185 I HA 0.674 4.844 4.170 0.000 0.000 0.289 185 I C -1.676 174.466 176.117 0.043 0.000 1.292 185 I CA -0.613 60.648 61.300 -0.064 0.000 1.050 185 I CB 1.497 39.350 38.000 -0.245 0.000 1.301 185 I HN 0.836 nan 8.210 nan 0.000 0.425 186 A N 6.828 129.676 122.820 0.047 0.000 2.393 186 A HA 0.664 4.984 4.320 0.000 0.000 0.306 186 A C -1.356 176.425 177.584 0.328 0.000 1.050 186 A CA -0.573 51.551 52.037 0.146 0.000 0.724 186 A CB 1.693 20.695 19.000 0.005 0.000 1.248 186 A HN 0.709 nan 8.150 nan 0.000 0.424 187 L N 2.347 123.820 121.223 0.417 0.000 2.490 187 L HA 0.205 4.545 4.340 0.000 0.000 0.274 187 L C 0.240 177.249 176.870 0.231 0.000 1.201 187 L CA 0.220 55.283 54.840 0.373 0.000 0.869 187 L CB 0.471 42.517 42.059 -0.022 0.000 1.123 187 L HN 0.689 nan 8.230 nan 0.000 0.484 188 D N 2.391 122.946 120.400 0.257 0.000 2.619 188 D HA -0.028 4.612 4.640 0.000 0.000 0.224 188 D C 0.879 177.242 176.300 0.104 0.000 1.133 188 D CA 0.360 54.454 54.000 0.157 0.000 1.017 188 D CB -0.041 40.847 40.800 0.147 0.000 1.077 188 D HN 0.760 nan 8.370 nan 0.000 0.503 189 T N 0.102 114.718 114.554 0.103 0.000 2.918 189 T HA -0.287 4.063 4.350 0.000 0.000 0.271 189 T C 1.319 176.067 174.700 0.081 0.000 1.104 189 T CA 1.411 63.578 62.100 0.113 0.000 1.114 189 T CB -0.545 68.401 68.868 0.130 0.000 0.855 189 T HN 0.434 nan 8.240 nan 0.000 0.518 190 N N 2.038 120.771 118.700 0.054 0.000 2.062 190 N HA -0.097 4.643 4.740 0.000 0.000 0.191 190 N C 1.520 177.038 175.510 0.013 0.000 1.042 190 N CA 1.029 54.096 53.050 0.029 0.000 0.845 190 N CB -0.310 38.189 38.487 0.019 0.000 1.024 190 N HN 0.256 nan 8.380 nan 0.000 0.424 191 E N 0.991 121.189 120.200 -0.004 0.000 2.533 191 E HA -0.004 4.346 4.350 0.000 0.000 0.203 191 E C 0.035 176.611 176.600 -0.040 0.000 1.101 191 E CA 0.094 56.465 56.400 -0.048 0.000 0.894 191 E CB -0.531 29.103 29.700 -0.111 0.000 0.843 191 E HN 0.237 nan 8.360 nan 0.000 0.552 192 V N 1.267 121.200 119.914 0.032 0.000 2.843 192 V HA -0.049 4.071 4.120 0.000 0.000 0.305 192 V C 1.618 177.754 176.094 0.071 0.000 1.065 192 V CA 0.251 62.617 62.300 0.110 0.000 1.116 192 V CB 1.499 33.440 31.823 0.196 0.000 0.968 192 V HN 0.116 nan 8.190 nan 0.000 0.487 193 S N 1.212 116.992 115.700 0.132 0.000 2.395 193 S HA 0.023 4.493 4.470 0.000 0.000 0.225 193 S C 0.630 175.214 174.600 -0.027 0.000 1.027 193 S CA 0.663 58.903 58.200 0.067 0.000 0.965 193 S CB 0.004 63.275 63.200 0.118 0.000 0.812 193 S HN 0.809 nan 8.310 nan 0.000 0.482 194 E N 1.032 121.133 120.200 -0.164 0.000 2.183 194 E HA 0.304 4.654 4.350 0.000 0.000 0.271 194 E C 0.226 176.519 176.600 -0.512 0.000 0.919 194 E CA -0.587 55.561 56.400 -0.419 0.000 0.781 194 E CB 1.031 30.368 29.700 -0.606 0.000 1.140 194 E HN -0.055 nan 8.360 nan 0.000 0.402 195 K N 1.298 121.506 120.400 -0.318 0.000 2.044 195 K HA -0.130 4.190 4.320 0.000 0.000 0.210 195 K C 0.461 176.861 176.600 -0.332 0.000 1.049 195 K CA 1.475 57.618 56.287 -0.240 0.000 0.927 195 K CB 0.034 32.440 32.500 -0.157 0.000 0.713 195 K HN 0.331 nan 8.250 nan 0.000 0.443 196 R N -2.033 118.198 120.500 -0.449 0.000 2.799 196 R HA 0.405 4.745 4.340 0.000 0.000 0.270 196 R C -1.233 174.673 176.300 -0.658 0.000 1.010 196 R CA -0.585 55.225 56.100 -0.482 0.000 0.916 196 R CB 1.263 31.396 30.300 -0.279 0.000 1.228 196 R HN -0.035 nan 8.270 nan 0.000 0.469 197 Y N 1.131 121.124 120.300 -0.511 0.000 2.462 197 Y HA 0.479 5.029 4.550 0.000 0.000 0.346 197 Y C -2.028 173.601 175.900 -0.452 0.000 0.976 197 Y CA -2.324 55.466 58.100 -0.516 0.000 1.044 197 Y CB 2.542 40.630 38.460 -0.620 0.000 1.230 197 Y HN 0.399 nan 8.280 nan 0.000 0.455 198 P HA 0.043 nan 4.420 nan 0.000 0.277 198 P C -0.907 176.585 177.300 0.320 0.000 1.240 198 P CA -0.151 63.040 63.100 0.150 0.000 0.798 198 P CB 1.159 32.940 31.700 0.134 0.000 0.979 199 F N 3.138 123.207 119.950 0.198 0.000 2.413 199 F HA 0.239 4.766 4.527 0.000 0.000 0.359 199 F C 0.214 176.088 175.800 0.123 0.000 1.122 199 F CA -0.819 57.315 58.000 0.223 0.000 1.160 199 F CB 0.543 39.665 39.000 0.204 0.000 1.146 199 F HN 0.039 nan 8.300 nan 0.000 0.514 200 K N 3.971 124.602 120.400 0.384 0.000 2.098 200 K HA 0.308 4.628 4.320 0.000 0.000 0.258 200 K C 0.012 176.730 176.600 0.197 0.000 0.973 200 K CA -0.543 55.899 56.287 0.259 0.000 0.898 200 K CB 1.642 34.208 32.500 0.109 0.000 1.057 200 K HN 0.702 nan 8.250 nan 0.000 0.447 201 T N -2.432 112.134 114.554 0.019 0.000 2.928 201 T HA 0.447 4.797 4.350 0.000 0.000 0.284 201 T C 1.315 175.603 174.700 -0.687 0.000 1.008 201 T CA -0.349 61.454 62.100 -0.495 0.000 1.057 201 T CB 1.550 70.300 68.868 -0.198 0.000 1.018 201 T HN 0.406 nan 8.240 nan 0.000 0.493 202 A N 2.074 124.144 122.820 -1.250 0.000 1.940 202 A HA -0.044 4.276 4.320 0.000 0.000 0.219 202 A C 2.345 179.859 177.584 -0.117 0.000 1.176 202 A CA 2.240 54.018 52.037 -0.432 0.000 0.631 202 A CB -1.754 17.116 19.000 -0.217 0.000 0.814 202 A HN 0.965 nan 8.150 nan 0.000 0.446 203 T N -0.239 114.228 114.554 -0.146 0.000 2.614 203 T HA -0.177 4.173 4.350 0.000 0.000 0.263 203 T C 1.753 176.429 174.700 -0.040 0.000 1.055 203 T CA 1.214 63.278 62.100 -0.060 0.000 1.162 203 T CB -0.578 68.265 68.868 -0.041 0.000 0.863 203 T HN 0.536 nan 8.240 nan 0.000 0.414 204 D N 0.055 120.434 120.400 -0.034 0.000 2.126 204 D HA -0.181 4.460 4.640 0.000 0.000 0.190 204 D C 1.845 178.161 176.300 0.026 0.000 1.001 204 D CA 1.524 55.525 54.000 0.001 0.000 0.841 204 D CB -0.300 40.515 40.800 0.024 0.000 0.949 204 D HN 0.540 nan 8.370 nan 0.000 0.446 205 Y N 1.264 121.517 120.300 -0.078 0.000 2.014 205 Y HA -0.355 4.195 4.550 0.000 0.000 0.272 205 Y C 2.343 178.217 175.900 -0.043 0.000 1.164 205 Y CA 2.739 60.804 58.100 -0.059 0.000 1.114 205 Y CB -0.513 37.897 38.460 -0.083 0.000 0.961 205 Y HN 0.053 nan 8.280 nan 0.000 0.489 206 A N 0.158 122.835 122.820 -0.238 0.000 1.859 206 A HA -0.340 3.980 4.320 0.000 0.000 0.218 206 A C 2.184 179.620 177.584 -0.247 0.000 1.242 206 A CA 3.149 55.002 52.037 -0.306 0.000 0.661 206 A CB -1.707 17.226 19.000 -0.111 0.000 0.842 206 A HN 0.597 nan 8.150 nan 0.000 0.455 207 T N 0.179 114.652 114.554 -0.136 0.000 2.684 207 T HA -0.243 4.107 4.350 0.000 0.000 0.267 207 T C 2.088 176.726 174.700 -0.103 0.000 1.032 207 T CA 2.477 64.521 62.100 -0.094 0.000 1.155 207 T CB -0.717 68.119 68.868 -0.054 0.000 0.857 207 T HN 0.751 nan 8.240 nan 0.000 0.457 208 A N 0.610 123.359 122.820 -0.117 0.000 1.851 208 A HA -0.084 4.236 4.320 0.000 0.000 0.216 208 A C 2.613 180.116 177.584 -0.135 0.000 1.195 208 A CA 1.795 53.777 52.037 -0.092 0.000 0.622 208 A CB -1.229 17.747 19.000 -0.041 0.000 0.831 208 A HN 0.340 nan 8.150 nan 0.000 0.444 209 V N 0.094 119.845 119.914 -0.271 0.000 2.231 209 V HA -0.260 3.860 4.120 0.000 0.000 0.248 209 V C 2.803 178.808 176.094 -0.148 0.000 1.054 209 V CA 2.337 64.483 62.300 -0.256 0.000 1.015 209 V CB -1.497 30.019 31.823 -0.511 0.000 0.638 209 V HN 0.690 nan 8.190 nan 0.000 0.444 210 G N -0.817 107.896 108.800 -0.145 0.000 2.773 210 G HA2 -0.277 3.683 3.960 0.000 0.000 0.224 210 G HA3 -0.277 3.683 3.960 0.000 0.000 0.224 210 G C 1.437 176.300 174.900 -0.061 0.000 1.078 210 G CA 1.610 46.654 45.100 -0.092 0.000 0.724 210 G HN 0.458 nan 8.290 nan 0.000 0.620 211 V N -0.057 119.823 119.914 -0.057 0.000 2.283 211 V HA 0.123 4.243 4.120 0.000 0.000 0.239 211 V C 0.914 176.990 176.094 -0.030 0.000 1.035 211 V CA 1.594 63.872 62.300 -0.036 0.000 1.018 211 V CB -0.282 31.523 31.823 -0.030 0.000 0.658 211 V HN 0.508 nan 8.190 nan 0.000 0.459 212 N N -1.362 117.319 118.700 -0.031 0.000 2.875 212 N HA 0.432 5.172 4.740 0.000 0.000 0.253 212 N C 0.365 175.865 175.510 -0.017 0.000 1.296 212 N CA 0.537 53.576 53.050 -0.018 0.000 0.816 212 N CB 1.249 39.732 38.487 -0.006 0.000 1.504 212 N HN 0.223 nan 8.380 nan 0.000 0.582 213 A N 3.003 125.809 122.820 -0.024 0.000 1.957 213 A HA -0.379 3.941 4.320 0.000 0.000 0.224 213 A C 1.944 179.540 177.584 0.020 0.000 1.287 213 A CA 2.327 54.356 52.037 -0.014 0.000 0.682 213 A CB -0.855 18.145 19.000 -0.000 0.000 0.833 213 A HN 0.798 nan 8.150 nan 0.000 0.482 214 N N -0.098 118.616 118.700 0.024 0.000 2.144 214 N HA -0.220 4.520 4.740 0.000 0.000 0.195 214 N C 1.417 176.957 175.510 0.051 0.000 1.006 214 N CA 1.911 54.985 53.050 0.039 0.000 0.880 214 N CB -0.655 37.851 38.487 0.031 0.000 1.018 214 N HN 0.694 nan 8.380 nan 0.000 0.443 215 I N -0.041 120.554 120.570 0.042 0.000 2.335 215 I HA -0.205 3.965 4.170 0.000 0.000 0.251 215 I C 2.339 178.520 176.117 0.106 0.000 1.129 215 I CA 1.229 62.564 61.300 0.059 0.000 1.402 215 I CB -0.599 37.421 38.000 0.034 0.000 1.069 215 I HN 0.179 nan 8.210 nan 0.000 0.424 216 G N 0.700 109.579 108.800 0.131 0.000 2.442 216 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 216 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 216 G C 1.328 176.329 174.900 0.169 0.000 1.141 216 G CA 1.059 46.327 45.100 0.279 0.000 0.763 216 G HN 0.467 nan 8.290 nan 0.000 0.554 217 N N 0.519 119.294 118.700 0.124 0.000 2.133 217 N HA -0.166 4.574 4.740 0.000 0.000 0.193 217 N C 2.029 177.624 175.510 0.141 0.000 1.012 217 N CA 1.473 54.590 53.050 0.113 0.000 0.871 217 N CB -0.188 38.359 38.487 0.099 0.000 1.011 217 N HN 0.497 nan 8.380 nan 0.000 0.435 218 I N -2.250 118.409 120.570 0.147 0.000 3.728 218 I HA 0.074 4.244 4.170 0.000 0.000 0.307 218 I C 0.813 177.055 176.117 0.208 0.000 1.276 218 I CA 0.712 62.131 61.300 0.199 0.000 1.285 218 I CB -0.330 37.755 38.000 0.141 0.000 1.038 218 I HN 0.007 nan 8.210 nan 0.000 0.445 219 L N 0.948 122.245 121.223 0.124 0.000 2.509 219 L HA 0.307 4.647 4.340 0.000 0.000 0.222 219 L C 0.503 177.258 176.870 -0.192 0.000 1.123 219 L CA 0.512 55.386 54.840 0.056 0.000 0.856 219 L CB -0.074 42.074 42.059 0.148 0.000 0.985 219 L HN 0.070 nan 8.230 nan 0.000 0.456 220 V N -0.725 118.957 119.914 -0.386 0.000 3.077 220 V HA 0.261 4.381 4.120 0.000 0.000 0.299 220 V C -1.688 173.976 176.094 -0.716 0.000 1.276 220 V CA -0.824 61.057 62.300 -0.698 0.000 0.993 220 V CB 2.533 34.117 31.823 -0.398 0.000 1.076 220 V HN -0.184 nan 8.190 nan 0.000 0.434 221 P HA 0.068 nan 4.420 nan 0.000 0.215 221 P C 0.140 177.438 177.300 -0.004 0.000 1.157 221 P CA 1.522 64.519 63.100 -0.172 0.000 0.863 221 P CB 0.725 32.505 31.700 0.133 0.000 0.787 222 A N -1.192 121.551 122.820 -0.127 0.000 2.566 222 A HA 0.613 4.933 4.320 0.000 0.000 0.290 222 A C -1.193 176.226 177.584 -0.274 0.000 1.071 222 A CA -0.846 51.049 52.037 -0.237 0.000 0.658 222 A CB 1.104 19.840 19.000 -0.441 0.000 1.285 222 A HN 0.142 nan 8.150 nan 0.000 0.427 223 R N 0.644 120.979 120.500 -0.275 0.000 2.599 223 R HA 0.733 5.073 4.340 0.000 0.000 0.295 223 R C -1.585 174.658 176.300 -0.094 0.000 0.963 223 R CA -0.610 55.401 56.100 -0.150 0.000 0.883 223 R CB 1.456 31.709 30.300 -0.077 0.000 1.171 223 R HN 0.924 nan 8.270 nan 0.000 0.450 224 L N 3.841 125.035 121.223 -0.047 0.000 2.326 224 L HA 0.429 4.769 4.340 0.000 0.000 0.278 224 L C -1.263 175.568 176.870 -0.066 0.000 1.092 224 L CA -0.232 54.613 54.840 0.010 0.000 0.810 224 L CB 1.803 43.711 42.059 -0.252 0.000 1.153 224 L HN 0.515 nan 8.230 nan 0.000 0.439 225 V N 4.074 123.949 119.914 -0.065 0.000 2.409 225 V HA 0.476 4.596 4.120 0.000 0.000 0.291 225 V C 0.010 176.066 176.094 -0.064 0.000 1.020 225 V CA -0.429 61.839 62.300 -0.053 0.000 0.848 225 V CB 1.354 33.162 31.823 -0.025 0.000 0.990 225 V HN 0.887 nan 8.190 nan 0.000 0.430 226 T N 4.011 118.532 114.554 -0.055 0.000 2.792 226 T HA 0.767 5.118 4.350 0.000 0.000 0.280 226 T C -0.325 174.369 174.700 -0.010 0.000 0.990 226 T CA -0.168 61.908 62.100 -0.041 0.000 0.960 226 T CB 1.212 70.046 68.868 -0.057 0.000 0.939 226 T HN 0.977 nan 8.240 nan 0.000 0.439 227 A N 6.282 129.111 122.820 0.015 0.000 2.304 227 A HA 0.775 5.095 4.320 0.000 0.000 0.323 227 A C -0.023 177.592 177.584 0.052 0.000 1.195 227 A CA -0.806 51.234 52.037 0.005 0.000 0.826 227 A CB 0.741 19.706 19.000 -0.058 0.000 1.184 227 A HN 0.810 nan 8.150 nan 0.000 0.496 228 M N 3.596 123.215 119.600 0.030 0.000 1.998 228 M HA 0.217 4.697 4.480 0.000 0.000 0.289 228 M C -0.203 176.120 176.300 0.038 0.000 0.886 228 M CA 0.011 55.343 55.300 0.053 0.000 0.853 228 M CB 0.604 33.231 32.600 0.046 0.000 1.462 228 M HN 0.963 nan 8.290 nan 0.000 0.375 229 E N 0.560 120.787 120.200 0.046 0.000 2.227 229 E HA 0.865 5.215 4.350 0.000 0.000 0.268 229 E C 0.348 176.982 176.600 0.057 0.000 0.990 229 E CA -0.325 56.092 56.400 0.029 0.000 0.856 229 E CB 2.142 31.841 29.700 -0.002 0.000 1.159 229 E HN 0.600 nan 8.360 nan 0.000 0.401 230 G N 1.687 110.515 108.800 0.046 0.000 3.620 230 G HA2 0.123 4.083 3.960 0.000 0.000 0.112 230 G HA3 0.123 4.083 3.960 0.000 0.000 0.112 230 G C 0.618 175.547 174.900 0.048 0.000 2.274 230 G CA 0.036 45.169 45.100 0.055 0.000 1.052 230 G HN 1.011 nan 8.290 nan 0.000 0.298 231 G N 0.255 109.082 108.800 0.046 0.000 4.025 231 G HA2 0.196 4.156 3.960 0.000 0.000 0.340 231 G HA3 0.196 4.156 3.960 0.000 0.000 0.340 231 G C 0.915 175.836 174.900 0.036 0.000 1.131 231 G CA 1.156 46.281 45.100 0.041 0.000 0.941 231 G HN 1.352 nan 8.290 nan 0.000 0.516 232 S N -0.289 115.432 115.700 0.034 0.000 2.931 232 S HA 0.278 4.748 4.470 0.000 0.000 0.251 232 S C 1.064 175.678 174.600 0.023 0.000 1.078 232 S CA 0.512 58.728 58.200 0.028 0.000 0.835 232 S CB 0.567 63.784 63.200 0.029 0.000 0.798 232 S HN 0.651 nan 8.310 nan 0.000 0.495 233 S N 1.138 116.853 115.700 0.024 0.000 2.608 233 S HA 0.437 4.907 4.470 0.000 0.000 0.291 233 S C 0.457 175.069 174.600 0.019 0.000 1.146 233 S CA -0.512 57.700 58.200 0.020 0.000 1.043 233 S CB 1.737 64.949 63.200 0.020 0.000 1.037 233 S HN 0.106 nan 8.310 nan 0.000 0.520 234 K N 0.869 121.278 120.400 0.016 0.000 2.418 234 K HA 0.129 4.449 4.320 0.000 0.000 0.195 234 K C 0.434 177.043 176.600 0.015 0.000 1.035 234 K CA 0.451 56.747 56.287 0.014 0.000 1.003 234 K CB 0.182 32.689 32.500 0.011 0.000 0.793 234 K HN 0.432 nan 8.250 nan 0.000 0.494 235 T N 1.361 115.924 114.554 0.016 0.000 2.729 235 T HA 0.389 4.739 4.350 0.000 0.000 0.296 235 T C -0.559 174.153 174.700 0.020 0.000 0.928 235 T CA -0.559 61.551 62.100 0.016 0.000 1.045 235 T CB 0.627 69.504 68.868 0.015 0.000 0.902 235 T HN 0.244 nan 8.240 nan 0.000 0.500 236 A N 4.361 127.193 122.820 0.020 0.000 2.546 236 A HA 0.364 4.684 4.320 0.000 0.000 0.243 236 A C 0.207 177.807 177.584 0.027 0.000 1.063 236 A CA -0.206 51.846 52.037 0.025 0.000 0.757 236 A CB 0.163 19.177 19.000 0.024 0.000 0.991 236 A HN 0.673 nan 8.150 nan 0.000 0.503 237 V N 4.729 124.664 119.914 0.034 0.000 2.347 237 V HA 0.100 4.220 4.120 0.000 0.000 0.280 237 V C 0.380 176.501 176.094 0.046 0.000 1.021 237 V CA -0.580 61.743 62.300 0.039 0.000 0.847 237 V CB 0.936 32.786 31.823 0.045 0.000 0.990 237 V HN 0.992 nan 8.190 nan 0.000 0.444 238 N N 2.963 121.687 118.700 0.040 0.000 2.447 238 N HA 0.076 4.816 4.740 0.000 0.000 0.263 238 N C 1.113 176.661 175.510 0.063 0.000 1.226 238 N CA 0.529 53.605 53.050 0.042 0.000 0.906 238 N CB 1.025 39.527 38.487 0.026 0.000 1.060 238 N HN 0.879 nan 8.380 nan 0.000 0.468 239 T N -1.070 113.538 114.554 0.090 0.000 3.056 239 T HA 0.313 4.663 4.350 0.000 0.000 0.241 239 T C 0.876 175.648 174.700 0.121 0.000 1.006 239 T CA 0.140 62.324 62.100 0.140 0.000 1.115 239 T CB 0.435 69.424 68.868 0.202 0.000 0.939 239 T HN 0.467 nan 8.240 nan 0.000 0.462 240 G N -0.016 108.815 108.800 0.051 0.000 2.815 240 G HA2 0.712 4.672 3.960 0.000 0.000 0.305 240 G HA3 0.712 4.672 3.960 0.000 0.000 0.305 240 G C -1.769 172.956 174.900 -0.291 0.000 1.277 240 G CA -1.122 43.818 45.100 -0.266 0.000 0.795 240 G HN 0.332 nan 8.290 nan 0.000 0.528 241 R N -0.726 119.455 120.500 -0.533 0.000 2.651 241 R HA 0.440 4.780 4.340 0.000 0.000 0.278 241 R C -1.524 174.562 176.300 -0.358 0.000 1.010 241 R CA -0.761 55.114 56.100 -0.375 0.000 0.896 241 R CB 2.525 32.616 30.300 -0.349 0.000 1.211 241 R HN 0.372 nan 8.270 nan 0.000 0.456 242 L N 4.117 125.198 121.223 -0.236 0.000 2.262 242 L HA 0.442 4.782 4.340 0.000 0.000 0.288 242 L C -1.279 175.543 176.870 -0.079 0.000 1.035 242 L CA -0.528 54.304 54.840 -0.012 0.000 0.820 242 L CB 0.407 42.522 42.059 0.093 0.000 1.204 242 L HN 0.574 nan 8.230 nan 0.000 0.424 243 Y N 2.837 123.172 120.300 0.059 0.000 2.419 243 Y HA 0.634 5.184 4.550 0.000 0.000 0.328 243 Y C 0.491 176.400 175.900 0.016 0.000 1.162 243 Y CA -0.688 57.432 58.100 0.033 0.000 1.174 243 Y CB 1.698 40.164 38.460 0.011 0.000 1.228 243 Y HN 0.554 nan 8.280 nan 0.000 0.473 244 A N 0.952 123.845 122.820 0.122 0.000 2.324 244 A HA 0.783 5.103 4.320 0.000 0.000 0.330 244 A C -0.805 176.822 177.584 0.072 0.000 1.165 244 A CA -0.662 51.343 52.037 -0.055 0.000 0.813 244 A CB 0.666 19.564 19.000 -0.171 0.000 1.197 244 A HN 0.631 nan 8.150 nan 0.000 0.484 245 S N 1.469 117.167 115.700 -0.004 0.000 2.745 245 S HA 0.584 5.054 4.470 0.000 0.000 0.283 245 S C -1.224 173.344 174.600 -0.054 0.000 1.170 245 S CA -0.360 57.795 58.200 -0.075 0.000 1.119 245 S CB 0.105 63.245 63.200 -0.101 0.000 1.035 245 S HN 0.648 nan 8.310 nan 0.000 0.483 246 Y N -0.890 119.374 120.300 -0.060 0.000 2.602 246 Y HA 0.856 5.406 4.550 0.000 0.000 0.342 246 Y C -0.286 175.671 175.900 0.095 0.000 1.029 246 Y CA -1.441 56.663 58.100 0.007 0.000 1.080 246 Y CB 0.882 39.435 38.460 0.155 0.000 1.284 246 Y HN 0.204 nan 8.280 nan 0.000 0.485 247 T N 3.923 118.648 114.554 0.284 0.000 3.141 247 T HA 0.274 4.624 4.350 0.000 0.000 0.377 247 T C -0.739 174.146 174.700 0.309 0.000 1.258 247 T CA -0.321 61.891 62.100 0.187 0.000 1.263 247 T CB 0.102 69.016 68.868 0.077 0.000 1.066 247 T HN 0.597 nan 8.240 nan 0.000 0.546 248 I N 2.612 123.398 120.570 0.360 0.000 2.720 248 I HA 0.361 4.531 4.170 0.000 0.000 0.287 248 I C 0.632 176.785 176.117 0.059 0.000 1.090 248 I CA -0.947 60.478 61.300 0.207 0.000 1.384 248 I CB 0.914 39.001 38.000 0.145 0.000 1.420 248 I HN 0.515 nan 8.210 nan 0.000 0.575 249 R N 6.894 127.402 120.500 0.014 0.000 2.423 249 R HA 0.293 4.633 4.340 0.000 0.000 0.293 249 R C -1.253 174.978 176.300 -0.114 0.000 1.196 249 R CA -0.796 55.283 56.100 -0.035 0.000 1.262 249 R CB 0.233 30.533 30.300 0.000 0.000 1.116 249 R HN 0.383 nan 8.270 nan 0.000 0.566 250 L N 4.778 125.828 121.223 -0.289 0.000 2.455 250 L HA 0.077 4.417 4.340 0.000 0.000 0.272 250 L C 1.016 177.667 176.870 -0.365 0.000 1.174 250 L CA 0.670 55.166 54.840 -0.573 0.000 0.869 250 L CB 0.832 42.026 42.059 -1.441 0.000 1.130 250 L HN 0.788 nan 8.230 nan 0.000 0.474 251 I N 1.046 121.567 120.570 -0.080 0.000 4.398 251 I HA 0.086 4.256 4.170 0.000 0.000 0.310 251 I C -0.065 176.239 176.117 0.312 0.000 1.232 251 I CA 0.223 61.604 61.300 0.135 0.000 1.312 251 I CB 0.966 39.010 38.000 0.072 0.000 1.347 251 I HN 0.639 nan 8.210 nan 0.000 0.454 252 E N 2.342 122.760 120.200 0.363 0.000 2.317 252 E HA 0.343 4.693 4.350 0.000 0.000 0.270 252 E C -2.784 173.913 176.600 0.161 0.000 0.899 252 E CA -2.073 54.451 56.400 0.208 0.000 0.814 252 E CB 1.393 31.161 29.700 0.114 0.000 1.296 252 E HN -0.119 nan 8.360 nan 0.000 0.404 253 P HA 0.152 nan 4.420 nan 0.000 0.267 253 P C -0.281 176.939 177.300 -0.133 0.000 1.201 253 P CA 0.038 63.014 63.100 -0.207 0.000 0.775 253 P CB 0.760 32.307 31.700 -0.254 0.000 0.854 254 I N -0.641 119.803 120.570 -0.209 0.000 2.882 254 I HA 0.529 4.699 4.170 0.000 0.000 0.298 254 I C -1.377 174.613 176.117 -0.212 0.000 1.462 254 I CA -1.173 60.033 61.300 -0.157 0.000 1.000 254 I CB 1.934 39.867 38.000 -0.111 0.000 1.340 254 I HN 0.330 nan 8.210 nan 0.000 0.462 255 A N 5.358 128.078 122.820 -0.168 0.000 2.395 255 A HA 0.585 4.905 4.320 0.000 0.000 0.286 255 A C 1.346 178.834 177.584 -0.159 0.000 1.193 255 A CA 0.410 52.350 52.037 -0.161 0.000 0.852 255 A CB 0.272 19.203 19.000 -0.116 0.000 1.118 255 A HN 1.392 nan 8.150 nan 0.000 0.524 256 A N 3.729 126.441 122.820 -0.180 0.000 1.899 256 A HA -0.221 4.099 4.320 0.000 0.000 0.230 256 A C 2.517 180.015 177.584 -0.143 0.000 1.593 256 A CA 3.387 55.317 52.037 -0.178 0.000 0.728 256 A CB -1.387 17.528 19.000 -0.142 0.000 0.848 256 A HN 2.010 nan 8.150 nan 0.000 0.490 257 A N -1.158 121.600 122.820 -0.103 0.000 1.958 257 A HA -0.146 4.174 4.320 0.000 0.000 0.221 257 A C 2.068 179.611 177.584 -0.070 0.000 1.178 257 A CA 1.831 53.825 52.037 -0.072 0.000 0.642 257 A CB -0.605 18.358 19.000 -0.060 0.000 0.816 257 A HN 0.599 nan 8.150 nan 0.000 0.453 258 L N -0.509 120.665 121.223 -0.083 0.000 2.610 258 L HA 0.011 4.351 4.340 0.000 0.000 0.232 258 L C 0.504 177.325 176.870 -0.082 0.000 1.149 258 L CA -0.052 54.745 54.840 -0.071 0.000 0.872 258 L CB -0.484 41.532 42.059 -0.070 0.000 0.992 258 L HN 0.346 nan 8.230 nan 0.000 0.447 259 N N 0.410 119.037 118.700 -0.121 0.000 2.498 259 N HA 0.488 5.228 4.740 0.000 0.000 0.287 259 N C -0.709 174.748 175.510 -0.090 0.000 1.097 259 N CA -0.094 52.870 53.050 -0.144 0.000 0.973 259 N CB 1.392 39.677 38.487 -0.337 0.000 1.153 259 N HN -0.038 nan 8.380 nan 0.000 0.472 260 L N 0.000 121.205 121.223 -0.030 0.000 2.949 260 L HA 0.000 4.340 4.340 0.000 0.000 0.249 260 L CA 0.000 54.852 54.840 0.021 0.000 0.813 260 L CB 0.000 42.067 42.059 0.013 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502