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 3kkr_1_A DATA FIRST_RESID 57 DATA SEQUENCE GSHLWQMDNT HWNKTIIWVA VETNSGLVEA QVIPEETALQ VALCILQLIQ DATA SEQUENCE RYTVLHLHSD NGPCFTAHRI ENLCKYLGIT KTTGIPYNPQ SQGVVERAHR DATA SEQUENCE DLKDRLAAYQ GDCETVEAAL SLALVSLNKK RGGIGGHTPY EIYLESEHTK DATA SEQUENCE YQ 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 57 G HA2 0.000 nan 3.960 nan 0.000 0.244 57 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 57 G C 0.000 174.761 174.900 -0.232 0.000 0.946 57 G CA 0.000 44.931 45.100 -0.281 0.000 0.502 58 S N 0.004 115.512 115.700 -0.320 0.000 2.564 58 S HA 0.195 4.664 4.470 -0.002 0.000 0.231 58 S C 1.396 175.984 174.600 -0.018 0.000 1.067 58 S CA 0.443 58.568 58.200 -0.124 0.000 0.908 58 S CB -0.088 63.039 63.200 -0.120 0.000 0.809 58 S HN 0.608 nan 8.310 nan 0.000 0.491 59 H N 0.271 119.330 119.070 -0.017 0.000 2.713 59 H HA -0.157 4.397 4.556 -0.003 0.000 0.311 59 H C -0.298 175.091 175.328 0.102 0.000 1.175 59 H CA 0.843 56.942 56.048 0.084 0.000 1.143 59 H CB -1.955 27.954 29.762 0.244 0.000 1.434 59 H HN 0.383 nan 8.280 nan 0.000 0.418 60 L N 0.701 121.891 121.223 -0.056 0.000 2.265 60 L HA 0.331 4.669 4.340 -0.002 0.000 0.288 60 L C -0.293 176.447 176.870 -0.217 0.000 1.058 60 L CA -0.418 54.358 54.840 -0.108 0.000 0.809 60 L CB 0.371 42.208 42.059 -0.371 0.000 1.179 60 L HN 0.156 nan 8.230 nan 0.000 0.429 61 W N 4.312 125.557 121.300 -0.091 0.000 2.632 61 W HA 0.460 5.119 4.660 -0.001 0.000 0.328 61 W C -0.381 176.059 176.519 -0.131 0.000 1.044 61 W CA -0.357 56.927 57.345 -0.102 0.000 1.225 61 W CB 1.398 30.833 29.460 -0.042 0.000 1.396 61 W HN 0.384 nan 8.180 nan 0.000 0.499 62 Q N 4.806 124.623 119.800 0.028 0.000 2.307 62 Q HA 0.586 4.924 4.340 -0.002 0.000 0.262 62 Q C -0.465 175.471 176.000 -0.106 0.000 0.961 62 Q CA -0.730 55.059 55.803 -0.023 0.000 0.882 62 Q CB 1.240 29.949 28.738 -0.048 0.000 1.264 62 Q HN 0.643 nan 8.270 nan 0.000 0.446 63 M N 1.814 121.280 119.600 -0.223 0.000 2.472 63 M HA 0.688 5.166 4.480 -0.002 0.000 0.331 63 M C -1.339 174.693 176.300 -0.446 0.000 1.170 63 M CA -0.505 54.517 55.300 -0.462 0.000 1.009 63 M CB 1.948 34.262 32.600 -0.476 0.000 1.672 63 M HN 0.374 nan 8.290 nan 0.000 0.453 64 D N 1.303 121.505 120.400 -0.330 0.000 2.706 64 D HA 0.335 4.973 4.640 -0.002 0.000 0.225 64 D C -1.545 174.791 176.300 0.060 0.000 1.241 64 D CA -0.509 53.503 54.000 0.019 0.000 0.784 64 D CB 1.748 42.625 40.800 0.129 0.000 1.521 64 D HN 0.646 nan 8.370 nan 0.000 0.461 65 N N 0.302 119.161 118.700 0.264 0.000 2.498 65 N HA 0.492 5.231 4.740 -0.002 0.000 0.287 65 N C -0.410 175.088 175.510 -0.021 0.000 1.097 65 N CA 0.117 53.237 53.050 0.117 0.000 0.973 65 N CB 1.587 40.149 38.487 0.126 0.000 1.153 65 N HN 0.253 nan 8.380 nan 0.000 0.472 66 T N 0.622 115.090 114.554 -0.143 0.000 2.916 66 T HA 0.414 4.763 4.350 -0.002 0.000 0.292 66 T C -0.793 173.761 174.700 -0.244 0.000 1.064 66 T CA -0.578 61.447 62.100 -0.125 0.000 1.011 66 T CB 1.566 70.328 68.868 -0.178 0.000 1.152 66 T HN 0.353 nan 8.240 nan 0.000 0.510 67 H N -0.445 118.676 119.070 0.085 0.000 2.600 67 H HA 0.271 4.825 4.556 -0.004 0.000 0.357 67 H C -0.762 174.695 175.328 0.215 0.000 1.106 67 H CA -0.661 55.462 56.048 0.125 0.000 1.193 67 H CB 2.224 32.037 29.762 0.085 0.000 1.594 67 H HN 0.691 nan 8.280 nan 0.000 0.526 68 W N 3.313 124.674 121.300 0.102 0.000 4.006 68 W HA 0.066 4.721 4.660 -0.008 0.000 0.212 68 W C 1.291 177.849 176.519 0.066 0.000 2.028 68 W CA 0.460 57.844 57.345 0.065 0.000 2.379 68 W CB -0.419 29.063 29.460 0.037 0.000 1.552 68 W HN 0.400 nan 8.180 nan 0.000 0.548 69 N N 0.507 119.146 118.700 -0.102 0.000 2.119 69 N HA 0.023 4.762 4.740 -0.002 0.000 0.190 69 N C 1.083 176.550 175.510 -0.072 0.000 1.068 69 N CA 3.022 55.904 53.050 -0.280 0.000 0.872 69 N CB -0.805 37.586 38.487 -0.160 0.000 1.053 69 N HN 0.152 nan 8.380 nan 0.000 0.447 70 K N 0.034 120.450 120.400 0.026 0.000 2.609 70 K HA 0.206 4.524 4.320 -0.002 0.000 0.195 70 K C 0.206 176.902 176.600 0.160 0.000 1.144 70 K CA 0.204 56.548 56.287 0.095 0.000 1.084 70 K CB -0.667 31.862 32.500 0.049 0.000 0.877 70 K HN 0.518 nan 8.250 nan 0.000 0.540 71 T N -0.893 113.762 114.554 0.167 0.000 2.918 71 T HA 0.598 4.946 4.350 -0.002 0.000 0.302 71 T C 0.327 175.110 174.700 0.138 0.000 1.045 71 T CA -0.347 61.846 62.100 0.154 0.000 1.114 71 T CB 0.022 68.989 68.868 0.164 0.000 0.965 71 T HN 0.277 nan 8.240 nan 0.000 0.540 72 I N 3.322 123.925 120.570 0.056 0.000 2.312 72 I HA 0.358 4.527 4.170 -0.002 0.000 0.291 72 I C -0.048 176.050 176.117 -0.031 0.000 1.031 72 I CA -0.631 60.605 61.300 -0.106 0.000 1.293 72 I CB 0.617 38.562 38.000 -0.093 0.000 1.403 72 I HN 0.547 nan 8.210 nan 0.000 0.484 73 I N 5.400 125.937 120.570 -0.054 0.000 2.406 73 I HA 0.234 4.403 4.170 -0.002 0.000 0.290 73 I C -0.801 175.354 176.117 0.063 0.000 0.999 73 I CA -0.613 60.700 61.300 0.022 0.000 1.124 73 I CB 1.521 39.513 38.000 -0.014 0.000 1.289 73 I HN 0.607 nan 8.210 nan 0.000 0.441 74 W N 7.798 129.075 121.300 -0.039 0.000 2.322 74 W HA 0.585 5.246 4.660 0.001 0.000 0.307 74 W C -1.332 175.187 176.519 0.000 0.000 1.220 74 W CA -0.375 56.977 57.345 0.012 0.000 1.210 74 W CB 0.943 30.430 29.460 0.044 0.000 1.223 74 W HN 0.140 nan 8.180 nan 0.000 0.511 75 V N 6.745 126.305 119.914 -0.590 0.000 2.444 75 V HA 0.720 4.838 4.120 -0.002 0.000 0.294 75 V C -0.072 175.586 176.094 -0.727 0.000 1.022 75 V CA -0.998 60.991 62.300 -0.518 0.000 0.850 75 V CB 0.924 32.548 31.823 -0.331 0.000 0.992 75 V HN 0.702 nan 8.190 nan 0.000 0.426 76 A N 4.928 127.370 122.820 -0.630 0.000 2.318 76 A HA 0.880 5.198 4.320 -0.002 0.000 0.317 76 A C -0.845 176.765 177.584 0.043 0.000 1.159 76 A CA -0.529 51.288 52.037 -0.366 0.000 0.799 76 A CB 1.466 20.222 19.000 -0.407 0.000 1.194 76 A HN 0.678 nan 8.150 nan 0.000 0.479 77 V N 2.556 122.495 119.914 0.041 0.000 2.448 77 V HA 0.332 4.450 4.120 -0.002 0.000 0.295 77 V C 0.092 175.969 176.094 -0.361 0.000 1.025 77 V CA -0.748 61.488 62.300 -0.106 0.000 0.859 77 V CB 1.698 33.436 31.823 -0.141 0.000 0.988 77 V HN 0.925 nan 8.190 nan 0.000 0.431 78 E N 2.730 122.390 120.200 -0.901 0.000 2.129 78 E HA 0.096 4.445 4.350 -0.002 0.000 0.283 78 E C 1.126 177.353 176.600 -0.620 0.000 1.080 78 E CA 0.119 55.752 56.400 -1.277 0.000 0.867 78 E CB 1.596 30.275 29.700 -1.702 0.000 1.056 78 E HN 0.917 nan 8.360 nan 0.000 0.404 79 T N 1.205 115.467 114.554 -0.487 0.000 3.072 79 T HA -0.123 4.226 4.350 -0.002 0.000 0.266 79 T C 1.317 175.860 174.700 -0.263 0.000 1.127 79 T CA 0.891 62.798 62.100 -0.321 0.000 1.107 79 T CB 0.099 68.791 68.868 -0.293 0.000 0.910 79 T HN 0.286 nan 8.240 nan 0.000 0.513 80 N N 1.966 120.492 118.700 -0.289 0.000 2.305 80 N HA -0.055 4.684 4.740 -0.002 0.000 0.179 80 N C 1.919 177.323 175.510 -0.176 0.000 1.019 80 N CA 1.421 54.340 53.050 -0.219 0.000 0.869 80 N CB -0.106 38.235 38.487 -0.242 0.000 1.000 80 N HN 0.506 nan 8.380 nan 0.000 0.431 81 S N -2.036 113.553 115.700 -0.185 0.000 2.492 81 S HA 0.304 4.772 4.470 -0.002 0.000 0.218 81 S C 1.522 176.057 174.600 -0.109 0.000 1.016 81 S CA 0.394 58.528 58.200 -0.109 0.000 0.916 81 S CB 0.015 63.201 63.200 -0.024 0.000 0.791 81 S HN 0.512 nan 8.310 nan 0.000 0.513 82 G N 0.996 109.691 108.800 -0.175 0.000 2.148 82 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.254 82 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.254 82 G C -0.097 174.713 174.900 -0.149 0.000 0.981 82 G CA 0.255 45.264 45.100 -0.152 0.000 0.670 82 G HN 0.650 nan 8.290 nan 0.000 0.528 83 L N 1.027 122.129 121.223 -0.202 0.000 2.453 83 L HA 0.555 4.893 4.340 -0.002 0.000 0.272 83 L C 0.476 177.225 176.870 -0.201 0.000 1.182 83 L CA 0.042 54.770 54.840 -0.187 0.000 0.858 83 L CB 1.172 43.081 42.059 -0.250 0.000 1.120 83 L HN 0.080 nan 8.230 nan 0.000 0.474 84 V N 4.162 124.025 119.914 -0.086 0.000 2.555 84 V HA 0.531 4.650 4.120 -0.002 0.000 0.302 84 V C -0.594 175.511 176.094 0.018 0.000 1.038 84 V CA -0.659 61.626 62.300 -0.025 0.000 0.887 84 V CB 1.733 33.538 31.823 -0.030 0.000 0.991 84 V HN 0.811 nan 8.190 nan 0.000 0.434 85 E N 3.229 123.464 120.200 0.058 0.000 2.244 85 E HA 0.760 5.109 4.350 -0.002 0.000 0.260 85 E C -0.838 175.795 176.600 0.056 0.000 0.884 85 E CA -0.215 56.229 56.400 0.074 0.000 0.777 85 E CB 1.660 31.403 29.700 0.072 0.000 1.197 85 E HN 0.956 nan 8.360 nan 0.000 0.416 86 A N 4.070 126.941 122.820 0.086 0.000 2.479 86 A HA 0.827 5.146 4.320 -0.002 0.000 0.296 86 A C -1.293 176.394 177.584 0.172 0.000 1.121 86 A CA -0.704 51.397 52.037 0.106 0.000 0.743 86 A CB 1.858 20.852 19.000 -0.009 0.000 1.323 86 A HN 0.609 nan 8.150 nan 0.000 0.415 87 Q N 0.720 120.657 119.800 0.228 0.000 2.327 87 Q HA 0.503 4.841 4.340 -0.002 0.000 0.265 87 Q C -1.909 174.170 176.000 0.132 0.000 0.993 87 Q CA -0.578 55.322 55.803 0.161 0.000 0.885 87 Q CB 1.943 30.777 28.738 0.161 0.000 1.379 87 Q HN 0.658 nan 8.270 nan 0.000 0.408 88 V N 5.635 125.590 119.914 0.069 0.000 2.529 88 V HA 0.183 4.301 4.120 -0.002 0.000 0.292 88 V C 0.389 176.510 176.094 0.045 0.000 1.028 88 V CA 0.287 62.623 62.300 0.059 0.000 1.074 88 V CB -0.144 31.708 31.823 0.049 0.000 0.958 88 V HN 0.651 nan 8.190 nan 0.000 0.481 89 I N 4.271 124.869 120.570 0.047 0.000 2.530 89 I HA 0.550 4.718 4.170 -0.002 0.000 0.297 89 I C -1.560 174.567 176.117 0.017 0.000 1.011 89 I CA -2.288 59.023 61.300 0.017 0.000 1.107 89 I CB 2.144 40.150 38.000 0.009 0.000 1.285 89 I HN 0.319 nan 8.210 nan 0.000 0.436 90 P HA -0.121 nan 4.420 nan 0.000 0.214 90 P C -0.150 177.160 177.300 0.017 0.000 1.162 90 P CA 1.493 64.600 63.100 0.012 0.000 0.879 90 P CB 0.095 31.795 31.700 0.001 0.000 0.786 91 E N -0.949 119.254 120.200 0.004 0.000 2.416 91 E HA 0.400 4.748 4.350 -0.002 0.000 0.273 91 E C -0.914 175.682 176.600 -0.007 0.000 0.935 91 E CA -0.949 55.455 56.400 0.007 0.000 0.784 91 E CB 1.271 30.972 29.700 0.002 0.000 1.301 91 E HN -0.086 nan 8.360 nan 0.000 0.454 92 E N 1.570 121.766 120.200 -0.007 0.000 1.892 92 E HA 0.133 4.482 4.350 -0.002 0.000 0.271 92 E C -0.743 175.817 176.600 -0.066 0.000 1.146 92 E CA -0.138 56.237 56.400 -0.041 0.000 1.096 92 E CB 0.362 30.038 29.700 -0.040 0.000 1.155 92 E HN 0.481 nan 8.360 nan 0.000 0.458 93 T N -2.806 111.710 114.554 -0.062 0.000 2.908 93 T HA 0.491 4.839 4.350 -0.002 0.000 0.290 93 T C 1.136 175.797 174.700 -0.065 0.000 1.034 93 T CA -0.651 61.413 62.100 -0.060 0.000 1.010 93 T CB 1.943 70.787 68.868 -0.041 0.000 1.068 93 T HN 0.122 nan 8.240 nan 0.000 0.481 94 A N 1.050 123.841 122.820 -0.049 0.000 2.024 94 A HA 0.032 4.351 4.320 -0.002 0.000 0.220 94 A C 2.081 179.643 177.584 -0.037 0.000 1.164 94 A CA 1.188 53.210 52.037 -0.025 0.000 0.643 94 A CB -0.997 18.004 19.000 0.002 0.000 0.806 94 A HN 0.889 nan 8.150 nan 0.000 0.451 95 L N -0.948 120.249 121.223 -0.044 0.000 2.017 95 L HA -0.232 4.106 4.340 -0.002 0.000 0.208 95 L C 2.786 179.605 176.870 -0.085 0.000 1.073 95 L CA 1.530 56.338 54.840 -0.055 0.000 0.745 95 L CB -0.286 41.746 42.059 -0.045 0.000 0.894 95 L HN 0.360 nan 8.230 nan 0.000 0.432 96 Q N -0.708 119.037 119.800 -0.091 0.000 2.050 96 Q HA -0.173 4.165 4.340 -0.002 0.000 0.202 96 Q C 2.305 178.171 176.000 -0.224 0.000 0.980 96 Q CA 1.693 57.417 55.803 -0.131 0.000 0.840 96 Q CB -0.791 27.886 28.738 -0.100 0.000 0.898 96 Q HN 0.421 nan 8.270 nan 0.000 0.424 97 V N 1.474 121.274 119.914 -0.190 0.000 2.392 97 V HA -0.266 3.852 4.120 -0.002 0.000 0.249 97 V C 2.358 178.293 176.094 -0.265 0.000 1.059 97 V CA 1.769 63.917 62.300 -0.252 0.000 1.051 97 V CB -1.062 30.800 31.823 0.064 0.000 0.658 97 V HN 0.351 nan 8.190 nan 0.000 0.455 98 A N -0.630 122.100 122.820 -0.150 0.000 1.972 98 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 98 A C 2.072 179.553 177.584 -0.171 0.000 1.169 98 A CA 1.521 53.484 52.037 -0.123 0.000 0.635 98 A CB -0.419 18.534 19.000 -0.078 0.000 0.810 98 A HN 0.417 nan 8.150 nan 0.000 0.446 99 L N -0.666 120.435 121.223 -0.203 0.000 2.072 99 L HA -0.120 4.219 4.340 -0.002 0.000 0.205 99 L C 2.659 179.357 176.870 -0.287 0.000 1.079 99 L CA 1.343 56.063 54.840 -0.200 0.000 0.752 99 L CB -1.225 40.732 42.059 -0.170 0.000 0.906 99 L HN 0.499 nan 8.230 nan 0.000 0.436 100 C N -0.722 118.281 119.300 -0.495 0.000 2.429 100 C HA -0.141 4.318 4.460 -0.002 0.000 0.277 100 C C 2.797 177.406 174.990 -0.635 0.000 1.262 100 C CA 0.388 58.924 59.018 -0.804 0.000 1.733 100 C CB -0.701 25.947 27.740 -1.820 0.000 2.010 100 C HN 0.444 nan 8.230 nan 0.000 0.483 101 I N 0.375 120.662 120.570 -0.472 0.000 2.226 101 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 101 I C 2.410 178.463 176.117 -0.106 0.000 1.100 101 I CA 1.449 62.651 61.300 -0.164 0.000 1.374 101 I CB -0.322 37.645 38.000 -0.054 0.000 1.057 101 I HN 0.339 nan 8.210 nan 0.000 0.413 102 L N -0.070 121.081 121.223 -0.120 0.000 2.046 102 L HA -0.255 4.084 4.340 -0.002 0.000 0.208 102 L C 2.605 179.430 176.870 -0.074 0.000 1.077 102 L CA 1.504 56.299 54.840 -0.074 0.000 0.747 102 L CB -0.443 41.571 42.059 -0.076 0.000 0.896 102 L HN 0.308 nan 8.230 nan 0.000 0.432 103 Q N -0.713 119.025 119.800 -0.104 0.000 2.119 103 Q HA -0.223 4.116 4.340 -0.002 0.000 0.201 103 Q C 2.167 178.138 176.000 -0.049 0.000 0.972 103 Q CA 1.168 56.924 55.803 -0.079 0.000 0.847 103 Q CB -0.178 28.509 28.738 -0.085 0.000 0.903 103 Q HN 0.333 nan 8.270 nan 0.000 0.433 104 L N 0.642 121.842 121.223 -0.038 0.000 1.989 104 L HA -0.179 4.160 4.340 -0.002 0.000 0.211 104 L C 1.992 178.831 176.870 -0.051 0.000 1.071 104 L CA 1.624 56.454 54.840 -0.017 0.000 0.749 104 L CB -0.485 41.555 42.059 -0.031 0.000 0.890 104 L HN 0.239 nan 8.230 nan 0.000 0.431 105 I N -0.302 120.232 120.570 -0.061 0.000 2.830 105 I HA -0.207 3.962 4.170 -0.002 0.000 0.263 105 I C 2.293 178.400 176.117 -0.016 0.000 1.230 105 I CA 1.154 62.435 61.300 -0.032 0.000 1.480 105 I CB -0.787 37.208 38.000 -0.009 0.000 1.095 105 I HN 0.642 nan 8.210 nan 0.000 0.455 106 Q N 0.910 120.687 119.800 -0.039 0.000 2.137 106 Q HA -0.163 4.176 4.340 -0.002 0.000 0.198 106 Q C 2.157 178.097 176.000 -0.100 0.000 0.960 106 Q CA 1.790 57.560 55.803 -0.054 0.000 0.847 106 Q CB 0.216 28.919 28.738 -0.058 0.000 0.915 106 Q HN 0.508 nan 8.270 nan 0.000 0.448 107 R N -0.899 119.506 120.500 -0.158 0.000 2.265 107 R HA 0.165 4.504 4.340 -0.002 0.000 0.194 107 R C -0.149 175.863 176.300 -0.481 0.000 0.931 107 R CA 0.679 56.577 56.100 -0.338 0.000 1.032 107 R CB 0.036 30.067 30.300 -0.448 0.000 0.980 107 R HN 0.269 nan 8.270 nan 0.000 0.497 108 Y N -1.748 118.537 120.300 -0.026 0.000 2.857 108 Y HA 0.539 5.087 4.550 -0.004 0.000 0.318 108 Y C 0.133 176.134 175.900 0.169 0.000 1.313 108 Y CA -0.989 57.177 58.100 0.109 0.000 1.117 108 Y CB 1.774 40.232 38.460 -0.003 0.000 1.344 108 Y HN -0.109 nan 8.280 nan 0.000 0.525 109 T N 2.156 117.074 114.554 0.607 0.000 2.749 109 T HA 0.564 4.912 4.350 -0.002 0.000 0.287 109 T C -1.198 173.777 174.700 0.459 0.000 0.970 109 T CA -0.456 61.854 62.100 0.350 0.000 0.980 109 T CB 0.178 69.078 68.868 0.054 0.000 0.924 109 T HN 0.283 nan 8.240 nan 0.000 0.456 110 V N 5.541 125.611 119.914 0.260 0.000 2.447 110 V HA 0.272 4.391 4.120 -0.002 0.000 0.292 110 V C -0.069 176.168 176.094 0.238 0.000 1.021 110 V CA -0.623 61.862 62.300 0.308 0.000 0.850 110 V CB 1.506 33.346 31.823 0.028 0.000 1.005 110 V HN 0.653 nan 8.190 nan 0.000 0.426 111 L N 2.740 124.147 121.223 0.307 0.000 2.357 111 L HA 0.382 4.721 4.340 -0.002 0.000 0.211 111 L C 0.688 177.684 176.870 0.210 0.000 1.075 111 L CA 1.076 56.038 54.840 0.205 0.000 0.830 111 L CB -0.406 41.778 42.059 0.208 0.000 0.996 111 L HN 0.749 nan 8.230 nan 0.000 0.467 112 H N -1.091 118.075 119.070 0.160 0.000 2.759 112 H HA 0.559 5.113 4.556 -0.003 0.000 0.354 112 H C -1.597 173.810 175.328 0.132 0.000 1.074 112 H CA -0.854 55.255 56.048 0.102 0.000 1.226 112 H CB 2.015 31.792 29.762 0.025 0.000 1.648 112 H HN -0.113 nan 8.280 nan 0.000 0.529 113 L N 4.570 126.065 121.223 0.453 0.000 2.362 113 L HA 0.409 4.748 4.340 -0.002 0.000 0.275 113 L C -1.422 175.631 176.870 0.305 0.000 0.998 113 L CA -0.320 54.699 54.840 0.298 0.000 0.820 113 L CB 1.405 43.579 42.059 0.191 0.000 1.270 113 L HN 0.811 nan 8.230 nan 0.000 0.415 114 H N 2.358 121.450 119.070 0.036 0.000 2.865 114 H HA 0.919 5.474 4.556 -0.002 0.000 0.372 114 H C -0.913 174.361 175.328 -0.090 0.000 1.173 114 H CA 0.358 56.398 56.048 -0.013 0.000 1.147 114 H CB 1.900 31.581 29.762 -0.134 0.000 1.805 114 H HN 0.804 nan 8.280 nan 0.000 0.553 115 S N 1.734 117.118 115.700 -0.526 0.000 2.669 115 S HA 0.252 4.721 4.470 -0.002 0.000 0.266 115 S C -1.296 173.143 174.600 -0.270 0.000 1.149 115 S CA -0.709 57.268 58.200 -0.372 0.000 0.842 115 S CB 0.642 63.484 63.200 -0.596 0.000 1.160 115 S HN 0.761 nan 8.310 nan 0.000 0.487 116 D N 0.361 120.750 120.400 -0.019 0.000 2.447 116 D HA 0.362 5.001 4.640 -0.002 0.000 0.265 116 D C 0.497 176.894 176.300 0.163 0.000 1.250 116 D CA -0.434 53.625 54.000 0.098 0.000 1.046 116 D CB -0.189 40.716 40.800 0.176 0.000 1.095 116 D HN 0.443 nan 8.370 nan 0.000 0.555 117 N N -1.610 117.174 118.700 0.140 0.000 2.463 117 N HA 0.171 4.910 4.740 -0.002 0.000 0.181 117 N C 0.586 176.178 175.510 0.137 0.000 1.078 117 N CA 0.459 53.583 53.050 0.124 0.000 0.902 117 N CB -0.114 38.422 38.487 0.082 0.000 0.970 117 N HN 0.591 nan 8.380 nan 0.000 0.451 118 G N 1.644 110.537 108.800 0.155 0.000 2.241 118 G HA2 -0.096 3.862 3.960 -0.002 0.000 0.235 118 G HA3 -0.096 3.862 3.960 -0.002 0.000 0.235 118 G C -1.193 173.703 174.900 -0.005 0.000 1.127 118 G CA -0.761 44.359 45.100 0.034 0.000 0.867 118 G HN 0.142 nan 8.290 nan 0.000 0.473 119 P HA -0.149 nan 4.420 nan 0.000 0.219 119 P C 1.996 179.267 177.300 -0.048 0.000 1.146 119 P CA 1.615 64.706 63.100 -0.016 0.000 0.808 119 P CB -0.154 31.535 31.700 -0.018 0.000 0.779 120 C N -4.027 115.165 119.300 -0.179 0.000 2.522 120 C HA 0.184 4.643 4.460 -0.002 0.000 0.271 120 C C 1.969 176.900 174.990 -0.098 0.000 1.425 120 C CA -0.271 58.621 59.018 -0.210 0.000 1.751 120 C CB -2.417 25.116 27.740 -0.345 0.000 1.775 120 C HN -0.019 nan 8.230 nan 0.000 0.557 121 F N 1.872 121.863 119.950 0.068 0.000 2.724 121 F HA 0.205 4.731 4.527 -0.002 0.000 0.306 121 F C 2.218 178.048 175.800 0.051 0.000 1.100 121 F CA 0.867 58.912 58.000 0.075 0.000 1.255 121 F CB -0.538 38.510 39.000 0.080 0.000 1.072 121 F HN 0.401 nan 8.300 nan 0.000 0.589 122 T N -3.001 111.671 114.554 0.197 0.000 3.003 122 T HA 0.562 4.911 4.350 -0.002 0.000 0.261 122 T C 0.940 175.697 174.700 0.094 0.000 1.003 122 T CA 0.213 62.391 62.100 0.130 0.000 0.917 122 T CB -0.264 68.669 68.868 0.109 0.000 1.084 122 T HN 0.031 nan 8.240 nan 0.000 0.522 123 A N 2.040 124.911 122.820 0.085 0.000 2.520 123 A HA 0.178 4.497 4.320 -0.002 0.000 0.235 123 A C 1.455 179.094 177.584 0.090 0.000 1.065 123 A CA 0.110 52.196 52.037 0.081 0.000 0.764 123 A CB -0.281 18.755 19.000 0.059 0.000 1.002 123 A HN 0.573 nan 8.150 nan 0.000 0.502 124 H N 2.043 121.130 119.070 0.028 0.000 2.390 124 H HA -0.209 4.345 4.556 -0.003 0.000 0.298 124 H C 2.036 177.378 175.328 0.024 0.000 1.106 124 H CA 2.516 58.580 56.048 0.026 0.000 1.297 124 H CB 0.101 29.873 29.762 0.017 0.000 1.375 124 H HN 0.857 nan 8.280 nan 0.000 0.509 125 R N 0.334 120.862 120.500 0.046 0.000 2.083 125 R HA -0.123 4.216 4.340 -0.002 0.000 0.237 125 R C 2.309 178.571 176.300 -0.064 0.000 1.137 125 R CA 1.898 57.992 56.100 -0.009 0.000 0.951 125 R CB -0.191 30.128 30.300 0.032 0.000 0.851 125 R HN 0.225 nan 8.270 nan 0.000 0.434 126 I N 1.561 122.120 120.570 -0.017 0.000 2.202 126 I HA -0.195 3.973 4.170 -0.002 0.000 0.242 126 I C 2.127 178.233 176.117 -0.018 0.000 1.091 126 I CA 1.560 62.867 61.300 0.012 0.000 1.368 126 I CB -1.474 36.577 38.000 0.085 0.000 1.058 126 I HN 0.328 nan 8.210 nan 0.000 0.410 127 E N 0.707 120.876 120.200 -0.051 0.000 2.085 127 E HA -0.246 4.102 4.350 -0.002 0.000 0.194 127 E C 2.045 178.576 176.600 -0.116 0.000 0.994 127 E CA 1.325 57.685 56.400 -0.067 0.000 0.801 127 E CB -0.305 29.352 29.700 -0.072 0.000 0.743 127 E HN 0.524 nan 8.360 nan 0.000 0.453 128 N N 0.911 119.461 118.700 -0.249 0.000 2.106 128 N HA -0.166 4.573 4.740 -0.002 0.000 0.188 128 N C 2.082 177.562 175.510 -0.050 0.000 1.029 128 N CA 0.684 53.607 53.050 -0.212 0.000 0.848 128 N CB 0.015 38.289 38.487 -0.354 0.000 1.007 128 N HN 0.073 nan 8.380 nan 0.000 0.423 129 L N 1.724 122.920 121.223 -0.045 0.000 2.012 129 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 129 L C 2.605 179.528 176.870 0.089 0.000 1.073 129 L CA 1.653 56.506 54.840 0.022 0.000 0.748 129 L CB -1.047 41.009 42.059 -0.005 0.000 0.891 129 L HN 0.271 nan 8.230 nan 0.000 0.431 130 C N -0.689 118.641 119.300 0.049 0.000 2.425 130 C HA -0.153 4.306 4.460 -0.002 0.000 0.277 130 C C 2.772 177.793 174.990 0.051 0.000 1.280 130 C CA 1.037 60.088 59.018 0.055 0.000 1.744 130 C CB -0.918 26.849 27.740 0.045 0.000 1.989 130 C HN 0.554 nan 8.230 nan 0.000 0.491 131 K N -0.239 120.188 120.400 0.045 0.000 2.026 131 K HA -0.206 4.113 4.320 -0.002 0.000 0.208 131 K C 2.037 178.675 176.600 0.064 0.000 1.048 131 K CA 1.672 57.983 56.287 0.040 0.000 0.929 131 K CB -0.450 32.068 32.500 0.031 0.000 0.713 131 K HN 0.573 nan 8.250 nan 0.000 0.439 132 Y N 1.312 121.600 120.300 -0.020 0.000 2.081 132 Y HA -0.206 4.343 4.550 -0.001 0.000 0.280 132 Y C 1.486 177.381 175.900 -0.008 0.000 1.163 132 Y CA 1.746 59.839 58.100 -0.013 0.000 1.135 132 Y CB -0.138 38.312 38.460 -0.016 0.000 0.970 132 Y HN 0.025 nan 8.280 nan 0.000 0.498 133 L N -0.024 121.229 121.223 0.049 0.000 2.610 133 L HA 0.097 4.436 4.340 -0.002 0.000 0.232 133 L C 1.579 178.414 176.870 -0.057 0.000 1.149 133 L CA 0.679 55.502 54.840 -0.030 0.000 0.872 133 L CB -0.993 41.109 42.059 0.072 0.000 0.992 133 L HN 0.569 nan 8.230 nan 0.000 0.447 134 G N 1.247 110.013 108.800 -0.058 0.000 2.221 134 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.265 134 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.265 134 G C 0.070 174.962 174.900 -0.014 0.000 1.041 134 G CA -0.041 45.032 45.100 -0.045 0.000 0.807 134 G HN 0.357 nan 8.290 nan 0.000 0.502 135 I N 1.484 122.057 120.570 0.006 0.000 2.321 135 I HA 0.235 4.403 4.170 -0.002 0.000 0.291 135 I C 0.869 176.982 176.117 -0.008 0.000 0.998 135 I CA -0.701 60.612 61.300 0.022 0.000 1.227 135 I CB 1.398 39.432 38.000 0.056 0.000 1.368 135 I HN 0.029 nan 8.210 nan 0.000 0.466 136 T N 6.042 120.558 114.554 -0.064 0.000 2.867 136 T HA 0.034 4.383 4.350 -0.002 0.000 0.297 136 T C -0.002 174.600 174.700 -0.163 0.000 0.989 136 T CA 0.057 62.040 62.100 -0.196 0.000 1.159 136 T CB 0.187 68.787 68.868 -0.447 0.000 0.928 136 T HN 0.468 nan 8.240 nan 0.000 0.538 137 K N 2.815 123.174 120.400 -0.068 0.000 2.413 137 K HA 0.500 4.818 4.320 -0.002 0.000 0.257 137 K C -0.412 176.268 176.600 0.133 0.000 0.946 137 K CA -0.629 55.698 56.287 0.067 0.000 0.823 137 K CB 0.971 33.507 32.500 0.060 0.000 1.109 137 K HN 0.763 nan 8.250 nan 0.000 0.427 138 T N -0.306 114.421 114.554 0.289 0.000 2.901 138 T HA 0.597 4.946 4.350 -0.002 0.000 0.293 138 T C -0.452 174.283 174.700 0.059 0.000 1.084 138 T CA -0.743 61.550 62.100 0.322 0.000 1.008 138 T CB 1.853 71.128 68.868 0.678 0.000 1.170 138 T HN 0.383 nan 8.240 nan 0.000 0.509 139 T N -0.063 114.487 114.554 -0.005 0.000 2.906 139 T HA 0.813 5.162 4.350 -0.002 0.000 0.295 139 T C -0.074 174.584 174.700 -0.071 0.000 1.075 139 T CA -0.074 61.897 62.100 -0.215 0.000 1.005 139 T CB 1.400 70.242 68.868 -0.043 0.000 1.136 139 T HN 1.739 nan 8.240 nan 0.000 0.498 140 G N 1.728 110.475 108.800 -0.089 0.000 3.199 140 G HA2 0.019 3.978 3.960 -0.002 0.000 0.680 140 G HA3 0.019 3.978 3.960 -0.002 0.000 0.680 140 G C -0.918 174.151 174.900 0.282 0.000 1.197 140 G CA -1.127 44.040 45.100 0.112 0.000 1.143 140 G HN 0.672 nan 8.290 nan 0.000 0.492 141 I N 4.056 124.744 120.570 0.196 0.000 2.441 141 I HA 0.458 4.627 4.170 -0.002 0.000 0.287 141 I C -1.190 174.997 176.117 0.118 0.000 1.049 141 I CA -1.451 59.968 61.300 0.198 0.000 1.381 141 I CB 1.059 39.139 38.000 0.133 0.000 1.409 141 I HN 0.395 nan 8.210 nan 0.000 0.523 142 P HA 0.229 nan 4.420 nan 0.000 0.287 142 P C 0.162 177.501 177.300 0.064 0.000 1.270 142 P CA -0.525 62.627 63.100 0.085 0.000 0.844 142 P CB 0.681 32.392 31.700 0.019 0.000 1.068 143 Y N 1.986 122.164 120.300 -0.203 0.000 2.070 143 Y HA -0.226 4.323 4.550 -0.002 0.000 0.280 143 Y C 0.533 176.310 175.900 -0.205 0.000 1.148 143 Y CA 2.316 60.150 58.100 -0.443 0.000 1.125 143 Y CB -0.028 37.966 38.460 -0.777 0.000 0.975 143 Y HN 0.635 nan 8.280 nan 0.000 0.492 144 N N -3.725 114.936 118.700 -0.065 0.000 2.927 144 N HA 0.250 4.989 4.740 -0.002 0.000 0.248 144 N C -2.704 172.782 175.510 -0.040 0.000 1.443 144 N CA -1.575 51.419 53.050 -0.094 0.000 0.870 144 N CB 1.143 39.558 38.487 -0.120 0.000 1.444 144 N HN -0.307 nan 8.380 nan 0.000 0.519 145 P HA -0.125 nan 4.420 nan 0.000 0.215 145 P C 0.893 178.170 177.300 -0.039 0.000 1.153 145 P CA 1.689 64.767 63.100 -0.036 0.000 0.853 145 P CB 0.209 31.888 31.700 -0.035 0.000 0.788 146 Q N -0.568 119.210 119.800 -0.038 0.000 2.077 146 Q HA -0.134 4.204 4.340 -0.002 0.000 0.206 146 Q C 2.294 178.259 176.000 -0.060 0.000 0.989 146 Q CA 2.185 57.962 55.803 -0.044 0.000 0.853 146 Q CB -1.347 27.367 28.738 -0.039 0.000 0.907 146 Q HN 0.221 nan 8.270 nan 0.000 0.418 147 S N 0.051 115.719 115.700 -0.053 0.000 2.362 147 S HA -0.156 4.312 4.470 -0.002 0.000 0.221 147 S C 1.888 176.429 174.600 -0.100 0.000 1.032 147 S CA 0.993 59.138 58.200 -0.090 0.000 0.973 147 S CB -0.282 62.867 63.200 -0.085 0.000 0.849 147 S HN 0.273 nan 8.310 nan 0.000 0.465 148 Q N 1.704 121.462 119.800 -0.070 0.000 2.112 148 Q HA -0.071 4.268 4.340 -0.002 0.000 0.206 148 Q C 2.073 178.015 176.000 -0.097 0.000 0.987 148 Q CA 2.057 57.815 55.803 -0.075 0.000 0.858 148 Q CB -1.185 27.529 28.738 -0.040 0.000 0.905 148 Q HN 0.499 nan 8.270 nan 0.000 0.420 149 G N -0.557 108.197 108.800 -0.077 0.000 2.446 149 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.217 149 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.217 149 G C 1.491 176.335 174.900 -0.094 0.000 1.168 149 G CA 1.126 46.182 45.100 -0.073 0.000 0.771 149 G HN 0.319 nan 8.290 nan 0.000 0.551 150 V N 0.508 120.359 119.914 -0.105 0.000 2.324 150 V HA -0.209 3.910 4.120 -0.002 0.000 0.250 150 V C 3.057 179.056 176.094 -0.157 0.000 1.060 150 V CA 1.706 63.933 62.300 -0.121 0.000 1.042 150 V CB -0.488 31.254 31.823 -0.136 0.000 0.650 150 V HN 0.261 nan 8.190 nan 0.000 0.450 151 V N -0.528 119.265 119.914 -0.202 0.000 2.358 151 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 151 V C 2.569 178.396 176.094 -0.445 0.000 1.047 151 V CA 1.775 63.880 62.300 -0.325 0.000 1.035 151 V CB -0.585 31.034 31.823 -0.340 0.000 0.658 151 V HN 0.542 nan 8.190 nan 0.000 0.452 152 E N 0.094 120.117 120.200 -0.295 0.000 2.072 152 E HA -0.215 4.134 4.350 -0.002 0.000 0.191 152 E C 2.329 178.872 176.600 -0.095 0.000 0.985 152 E CA 1.137 57.413 56.400 -0.206 0.000 0.801 152 E CB -0.305 29.334 29.700 -0.102 0.000 0.750 152 E HN 0.506 nan 8.360 nan 0.000 0.452 153 R N 0.728 121.180 120.500 -0.080 0.000 2.083 153 R HA -0.142 4.197 4.340 -0.002 0.000 0.237 153 R C 2.273 178.562 176.300 -0.019 0.000 1.137 153 R CA 1.521 57.599 56.100 -0.036 0.000 0.951 153 R CB -0.216 30.060 30.300 -0.040 0.000 0.851 153 R HN 0.127 nan 8.270 nan 0.000 0.434 154 A N 0.312 123.103 122.820 -0.048 0.000 1.883 154 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 154 A C 1.878 179.518 177.584 0.092 0.000 1.186 154 A CA 1.765 53.799 52.037 -0.005 0.000 0.624 154 A CB -1.012 17.966 19.000 -0.036 0.000 0.822 154 A HN 0.609 nan 8.150 nan 0.000 0.444 155 H N -1.881 117.163 119.070 -0.042 0.000 2.421 155 H HA -0.097 4.459 4.556 -0.001 0.000 0.298 155 H C 2.426 177.745 175.328 -0.014 0.000 1.087 155 H CA 1.043 57.072 56.048 -0.031 0.000 1.330 155 H CB 0.138 29.891 29.762 -0.015 0.000 1.388 155 H HN 0.307 nan 8.280 nan 0.000 0.526 156 R N 1.085 121.658 120.500 0.123 0.000 2.080 156 R HA -0.092 4.246 4.340 -0.002 0.000 0.222 156 R C 1.161 177.491 176.300 0.051 0.000 1.107 156 R CA 1.020 57.167 56.100 0.080 0.000 0.980 156 R CB -0.066 30.271 30.300 0.062 0.000 0.879 156 R HN 0.346 nan 8.270 nan 0.000 0.439 157 D N 1.214 121.635 120.400 0.036 0.000 2.149 157 D HA -0.187 4.452 4.640 -0.002 0.000 0.198 157 D C 1.871 178.176 176.300 0.009 0.000 0.990 157 D CA 0.791 54.805 54.000 0.023 0.000 0.839 157 D CB -0.191 40.618 40.800 0.015 0.000 0.948 157 D HN 0.136 nan 8.370 nan 0.000 0.460 158 L N 1.203 122.423 121.223 -0.005 0.000 2.046 158 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 158 L C 1.918 178.719 176.870 -0.116 0.000 1.077 158 L CA 1.769 56.572 54.840 -0.062 0.000 0.747 158 L CB -0.262 41.749 42.059 -0.080 0.000 0.896 158 L HN -0.137 nan 8.230 nan 0.000 0.432 159 K N -0.712 119.646 120.400 -0.070 0.000 2.148 159 K HA -0.131 4.187 4.320 -0.002 0.000 0.204 159 K C 1.687 178.309 176.600 0.036 0.000 1.050 159 K CA 1.243 57.499 56.287 -0.052 0.000 0.942 159 K CB -0.176 32.378 32.500 0.090 0.000 0.724 159 K HN 0.373 nan 8.250 nan 0.000 0.446 160 D N 0.577 121.003 120.400 0.043 0.000 2.077 160 D HA -0.108 4.530 4.640 -0.002 0.000 0.196 160 D C 1.993 178.324 176.300 0.052 0.000 0.986 160 D CA 0.994 55.030 54.000 0.060 0.000 0.829 160 D CB -0.047 40.781 40.800 0.047 0.000 0.983 160 D HN 0.011 nan 8.370 nan 0.000 0.453 161 R N 0.227 120.754 120.500 0.044 0.000 2.127 161 R HA -0.087 4.251 4.340 -0.002 0.000 0.238 161 R C 2.187 178.567 176.300 0.135 0.000 1.134 161 R CA 0.262 56.429 56.100 0.112 0.000 0.975 161 R CB -0.831 29.537 30.300 0.113 0.000 0.865 161 R HN 0.215 nan 8.270 nan 0.000 0.447 162 L N 0.695 121.883 121.223 -0.059 0.000 2.056 162 L HA -0.011 4.327 4.340 -0.002 0.000 0.207 162 L C 2.245 179.086 176.870 -0.049 0.000 1.078 162 L CA 1.749 56.425 54.840 -0.275 0.000 0.749 162 L CB -0.943 40.611 42.059 -0.842 0.000 0.901 162 L HN 0.119 nan 8.230 nan 0.000 0.433 163 A N -0.866 122.052 122.820 0.163 0.000 1.933 163 A HA -0.098 4.220 4.320 -0.002 0.000 0.218 163 A C 2.427 180.118 177.584 0.178 0.000 1.175 163 A CA 1.642 53.889 52.037 0.349 0.000 0.628 163 A CB -0.935 18.236 19.000 0.285 0.000 0.814 163 A HN 0.471 nan 8.150 nan 0.000 0.444 164 A N -1.744 121.114 122.820 0.063 0.000 1.969 164 A HA -0.031 4.287 4.320 -0.002 0.000 0.218 164 A C 1.919 179.375 177.584 -0.214 0.000 1.169 164 A CA 1.476 53.447 52.037 -0.111 0.000 0.635 164 A CB -0.608 18.251 19.000 -0.234 0.000 0.810 164 A HN 0.613 nan 8.150 nan 0.000 0.445 165 Y N -0.814 119.510 120.300 0.040 0.000 2.478 165 Y HA 0.013 4.561 4.550 -0.002 0.000 0.261 165 Y C 2.389 178.334 175.900 0.075 0.000 1.127 165 Y CA 0.534 58.654 58.100 0.034 0.000 1.288 165 Y CB 0.057 38.515 38.460 -0.003 0.000 1.084 165 Y HN 0.411 nan 8.280 nan 0.000 0.530 166 Q N 1.022 120.976 119.800 0.257 0.000 2.112 166 Q HA -0.165 4.173 4.340 -0.002 0.000 0.206 166 Q C 1.820 177.940 176.000 0.201 0.000 0.987 166 Q CA 1.980 57.977 55.803 0.324 0.000 0.858 166 Q CB -0.597 28.454 28.738 0.523 0.000 0.905 166 Q HN 0.535 nan 8.270 nan 0.000 0.420 167 G N -0.002 108.879 108.800 0.134 0.000 3.124 167 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.212 167 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.212 167 G C 0.015 174.958 174.900 0.071 0.000 1.181 167 G CA 0.249 45.399 45.100 0.083 0.000 0.803 167 G HN 0.360 nan 8.290 nan 0.000 0.529 168 D N -0.747 119.711 120.400 0.097 0.000 2.527 168 D HA 0.196 4.834 4.640 -0.002 0.000 0.224 168 D C 0.235 176.594 176.300 0.099 0.000 1.217 168 D CA -0.082 53.972 54.000 0.091 0.000 0.819 168 D CB 0.596 41.459 40.800 0.104 0.000 1.061 168 D HN 0.143 nan 8.370 nan 0.000 0.515 169 C N 0.044 119.408 119.300 0.107 0.000 2.971 169 C HA 0.387 4.846 4.460 -0.002 0.000 0.310 169 C C 1.529 176.571 174.990 0.087 0.000 1.285 169 C CA -0.619 58.456 59.018 0.095 0.000 1.593 169 C CB 2.909 30.714 27.740 0.107 0.000 2.076 169 C HN 0.118 nan 8.230 nan 0.000 0.472 170 E N -0.025 120.217 120.200 0.070 0.000 2.206 170 E HA 0.040 4.389 4.350 -0.002 0.000 0.195 170 E C 0.541 177.184 176.600 0.072 0.000 0.935 170 E CA 0.683 57.120 56.400 0.062 0.000 0.875 170 E CB 0.225 29.951 29.700 0.044 0.000 0.841 170 E HN 0.852 nan 8.360 nan 0.000 0.477 171 T N -1.570 113.027 114.554 0.070 0.000 2.945 171 T HA 0.289 4.637 4.350 -0.002 0.000 0.286 171 T C 1.270 176.031 174.700 0.102 0.000 1.025 171 T CA -0.794 61.352 62.100 0.076 0.000 1.039 171 T CB 2.005 70.904 68.868 0.051 0.000 1.068 171 T HN -0.194 nan 8.240 nan 0.000 0.497 172 V N 1.610 121.600 119.914 0.126 0.000 2.515 172 V HA -0.113 4.006 4.120 -0.002 0.000 0.250 172 V C 2.815 178.943 176.094 0.058 0.000 1.058 172 V CA 1.625 64.015 62.300 0.150 0.000 1.064 172 V CB -0.961 30.991 31.823 0.215 0.000 0.675 172 V HN 0.928 nan 8.190 nan 0.000 0.461 173 E N 2.020 122.246 120.200 0.045 0.000 2.058 173 E HA -0.238 4.110 4.350 -0.002 0.000 0.194 173 E C 2.313 178.909 176.600 -0.008 0.000 0.997 173 E CA 1.739 58.148 56.400 0.014 0.000 0.801 173 E CB -0.800 28.909 29.700 0.015 0.000 0.746 173 E HN 0.549 nan 8.360 nan 0.000 0.450 174 A N 2.131 124.954 122.820 0.004 0.000 1.877 174 A HA 0.027 4.346 4.320 -0.002 0.000 0.216 174 A C 2.564 180.129 177.584 -0.033 0.000 1.186 174 A CA 2.286 54.316 52.037 -0.011 0.000 0.620 174 A CB -0.788 18.219 19.000 0.010 0.000 0.822 174 A HN 0.343 nan 8.150 nan 0.000 0.443 175 A N -0.444 122.373 122.820 -0.005 0.000 1.908 175 A HA -0.100 4.218 4.320 -0.002 0.000 0.218 175 A C 2.142 179.652 177.584 -0.124 0.000 1.181 175 A CA 1.858 53.880 52.037 -0.025 0.000 0.627 175 A CB -0.665 18.352 19.000 0.028 0.000 0.818 175 A HN 0.710 nan 8.150 nan 0.000 0.445 176 L N 0.116 121.266 121.223 -0.122 0.000 2.046 176 L HA -0.115 4.223 4.340 -0.002 0.000 0.208 176 L C 2.532 179.318 176.870 -0.140 0.000 1.077 176 L CA 2.593 57.344 54.840 -0.148 0.000 0.747 176 L CB -0.736 41.263 42.059 -0.100 0.000 0.896 176 L HN 0.316 nan 8.230 nan 0.000 0.432 177 S N -0.308 115.321 115.700 -0.117 0.000 2.359 177 S HA -0.176 4.292 4.470 -0.002 0.000 0.224 177 S C 1.950 176.431 174.600 -0.198 0.000 1.035 177 S CA 1.772 59.898 58.200 -0.123 0.000 1.018 177 S CB -0.557 62.588 63.200 -0.092 0.000 0.876 177 S HN 0.469 nan 8.310 nan 0.000 0.448 178 L N 1.119 122.173 121.223 -0.282 0.000 2.083 178 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 178 L C 2.810 179.279 176.870 -0.669 0.000 1.083 178 L CA 1.181 55.700 54.840 -0.536 0.000 0.752 178 L CB -0.742 40.878 42.059 -0.731 0.000 0.899 178 L HN 0.338 nan 8.230 nan 0.000 0.433 179 A N 0.204 122.755 122.820 -0.447 0.000 1.902 179 A HA -0.149 4.169 4.320 -0.002 0.000 0.217 179 A C 2.254 179.743 177.584 -0.157 0.000 1.181 179 A CA 1.320 53.214 52.037 -0.237 0.000 0.623 179 A CB -0.648 18.260 19.000 -0.153 0.000 0.818 179 A HN 0.342 nan 8.150 nan 0.000 0.443 180 L N -0.390 120.741 121.223 -0.152 0.000 2.046 180 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 180 L C 2.692 179.502 176.870 -0.099 0.000 1.077 180 L CA 1.559 56.338 54.840 -0.101 0.000 0.747 180 L CB -0.684 41.326 42.059 -0.081 0.000 0.896 180 L HN 0.417 nan 8.230 nan 0.000 0.432 181 V N -1.982 117.850 119.914 -0.136 0.000 2.407 181 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 181 V C 2.599 178.650 176.094 -0.072 0.000 1.055 181 V CA 2.283 64.513 62.300 -0.116 0.000 1.049 181 V CB 0.040 31.785 31.823 -0.131 0.000 0.662 181 V HN 0.492 nan 8.190 nan 0.000 0.455 182 S N -0.288 115.363 115.700 -0.081 0.000 2.351 182 S HA -0.225 4.243 4.470 -0.002 0.000 0.220 182 S C 1.997 176.615 174.600 0.030 0.000 1.035 182 S CA 2.319 60.530 58.200 0.018 0.000 1.031 182 S CB -0.670 62.602 63.200 0.120 0.000 0.928 182 S HN 0.672 nan 8.310 nan 0.000 0.433 183 L N 1.552 122.783 121.223 0.013 0.000 1.989 183 L HA -0.160 4.179 4.340 -0.002 0.000 0.211 183 L C 2.193 179.075 176.870 0.021 0.000 1.071 183 L CA 1.885 56.734 54.840 0.015 0.000 0.749 183 L CB -0.493 41.564 42.059 -0.005 0.000 0.890 183 L HN 0.359 nan 8.230 nan 0.000 0.431 184 N N -0.517 118.188 118.700 0.009 0.000 2.250 184 N HA -0.102 4.636 4.740 -0.002 0.000 0.181 184 N C 1.507 177.072 175.510 0.091 0.000 1.017 184 N CA 1.165 54.238 53.050 0.038 0.000 0.866 184 N CB 0.061 38.544 38.487 -0.006 0.000 0.985 184 N HN 0.393 nan 8.380 nan 0.000 0.429 185 K N -0.062 120.369 120.400 0.052 0.000 2.399 185 K HA 0.233 4.552 4.320 -0.002 0.000 0.196 185 K C 1.290 177.941 176.600 0.085 0.000 1.103 185 K CA 0.198 56.538 56.287 0.088 0.000 0.986 185 K CB 0.885 33.395 32.500 0.017 0.000 0.952 185 K HN 0.009 nan 8.250 nan 0.000 0.541 186 K N 0.074 120.511 120.400 0.061 0.000 2.367 186 K HA 0.169 4.487 4.320 -0.002 0.000 0.198 186 K C 0.346 176.981 176.600 0.057 0.000 1.132 186 K CA -0.047 56.276 56.287 0.060 0.000 0.941 186 K CB 0.597 33.133 32.500 0.060 0.000 1.052 186 K HN -0.135 nan 8.250 nan 0.000 0.507 187 R N 1.454 121.987 120.500 0.056 0.000 2.308 187 R HA 0.401 4.740 4.340 -0.002 0.000 0.305 187 R C 0.252 176.581 176.300 0.048 0.000 1.053 187 R CA -0.008 56.120 56.100 0.047 0.000 0.957 187 R CB 1.200 31.526 30.300 0.042 0.000 1.022 187 R HN 0.283 nan 8.270 nan 0.000 0.461 188 G N 0.081 108.903 108.800 0.037 0.000 2.495 188 G HA2 0.411 4.370 3.960 -0.002 0.000 0.294 188 G HA3 0.411 4.370 3.960 -0.002 0.000 0.294 188 G C -0.898 174.010 174.900 0.013 0.000 1.397 188 G CA -0.514 44.607 45.100 0.035 0.000 0.790 188 G HN 0.589 nan 8.290 nan 0.000 0.486 189 G N -0.308 108.492 108.800 0.001 0.000 2.441 189 G HA2 0.442 4.401 3.960 -0.002 0.000 0.243 189 G HA3 0.442 4.401 3.960 -0.002 0.000 0.243 189 G C 0.535 175.417 174.900 -0.031 0.000 1.281 189 G CA -0.480 44.609 45.100 -0.018 0.000 0.854 189 G HN 0.597 nan 8.290 nan 0.000 0.560 190 I N 1.772 122.328 120.570 -0.025 0.000 2.872 190 I HA 0.019 4.187 4.170 -0.002 0.000 0.287 190 I C 1.605 177.695 176.117 -0.045 0.000 1.197 190 I CA 1.546 62.830 61.300 -0.026 0.000 1.390 190 I CB -0.657 37.332 38.000 -0.019 0.000 1.400 190 I HN 0.953 nan 8.210 nan 0.000 0.544 191 G N 4.544 113.313 108.800 -0.051 0.000 2.179 191 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.257 191 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.257 191 G C 0.537 175.354 174.900 -0.139 0.000 1.010 191 G CA 0.302 45.358 45.100 -0.074 0.000 0.736 191 G HN 1.072 nan 8.290 nan 0.000 0.513 192 G N -1.528 107.176 108.800 -0.160 0.000 3.217 192 G HA2 0.687 4.646 3.960 -0.002 0.000 0.213 192 G HA3 0.687 4.646 3.960 -0.002 0.000 0.213 192 G C -0.625 174.078 174.900 -0.328 0.000 1.294 192 G CA -0.692 44.220 45.100 -0.312 0.000 0.987 192 G HN 0.501 nan 8.290 nan 0.000 0.584 193 H N -0.684 118.387 119.070 0.002 0.000 2.472 193 H HA 0.513 5.067 4.556 -0.003 0.000 0.335 193 H C 0.615 175.956 175.328 0.022 0.000 1.136 193 H CA -0.149 55.903 56.048 0.007 0.000 1.264 193 H CB 1.426 31.186 29.762 -0.004 0.000 1.486 193 H HN 0.593 nan 8.280 nan 0.000 0.517 194 T N -0.595 114.060 114.554 0.168 0.000 2.874 194 T HA 0.131 4.479 4.350 -0.002 0.000 0.281 194 T C -1.764 173.022 174.700 0.143 0.000 0.994 194 T CA -2.096 60.085 62.100 0.135 0.000 1.015 194 T CB 1.209 70.166 68.868 0.148 0.000 1.028 194 T HN 0.293 nan 8.240 nan 0.000 0.523 195 P HA -0.120 nan 4.420 nan 0.000 0.217 195 P C 0.986 178.399 177.300 0.188 0.000 1.148 195 P CA 0.848 64.007 63.100 0.098 0.000 0.828 195 P CB -0.155 31.577 31.700 0.052 0.000 0.783 196 Y N 1.177 121.528 120.300 0.084 0.000 2.200 196 Y HA -0.143 4.406 4.550 -0.001 0.000 0.290 196 Y C 1.938 177.943 175.900 0.174 0.000 1.137 196 Y CA 1.359 59.543 58.100 0.140 0.000 1.163 196 Y CB -0.781 37.750 38.460 0.119 0.000 0.988 196 Y HN 0.036 nan 8.280 nan 0.000 0.518 197 E N -0.189 120.037 120.200 0.043 0.000 2.204 197 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 197 E C 2.248 178.789 176.600 -0.098 0.000 0.989 197 E CA 1.346 57.706 56.400 -0.067 0.000 0.824 197 E CB -0.144 29.610 29.700 0.091 0.000 0.756 197 E HN 0.511 nan 8.360 nan 0.000 0.477 198 I N 0.304 120.849 120.570 -0.042 0.000 2.163 198 I HA -0.265 3.904 4.170 -0.002 0.000 0.240 198 I C 2.480 178.552 176.117 -0.075 0.000 1.081 198 I CA 1.114 62.339 61.300 -0.126 0.000 1.353 198 I CB -0.349 37.611 38.000 -0.067 0.000 1.054 198 I HN 0.116 nan 8.210 nan 0.000 0.407 199 Y N 1.559 121.810 120.300 -0.081 0.000 2.181 199 Y HA -0.287 4.262 4.550 -0.001 0.000 0.288 199 Y C 2.381 178.283 175.900 0.004 0.000 1.146 199 Y CA 1.507 59.596 58.100 -0.018 0.000 1.164 199 Y CB -0.229 38.287 38.460 0.093 0.000 0.982 199 Y HN 0.025 nan 8.280 nan 0.000 0.515 200 L N 0.863 122.065 121.223 -0.035 0.000 2.012 200 L HA -0.201 4.137 4.340 -0.002 0.000 0.210 200 L C 2.323 179.119 176.870 -0.122 0.000 1.073 200 L CA 2.334 57.089 54.840 -0.141 0.000 0.748 200 L CB -0.998 40.852 42.059 -0.348 0.000 0.891 200 L HN 0.286 nan 8.230 nan 0.000 0.431 201 E N -0.739 119.377 120.200 -0.140 0.000 2.110 201 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 201 E C 2.330 178.898 176.600 -0.054 0.000 0.988 201 E CA 1.404 57.741 56.400 -0.105 0.000 0.804 201 E CB -0.223 29.369 29.700 -0.181 0.000 0.745 201 E HN 0.674 nan 8.360 nan 0.000 0.458 202 S N -0.813 114.807 115.700 -0.133 0.000 2.446 202 S HA -0.028 4.440 4.470 -0.002 0.000 0.225 202 S C 1.959 176.530 174.600 -0.047 0.000 1.016 202 S CA 0.760 58.886 58.200 -0.122 0.000 0.943 202 S CB -0.087 62.974 63.200 -0.233 0.000 0.786 202 S HN 0.184 nan 8.310 nan 0.000 0.508 203 E N 1.857 121.984 120.200 -0.122 0.000 2.051 203 E HA -0.214 4.134 4.350 -0.002 0.000 0.192 203 E C 1.862 178.540 176.600 0.130 0.000 0.991 203 E CA 1.743 58.145 56.400 0.002 0.000 0.799 203 E CB -0.659 28.963 29.700 -0.130 0.000 0.748 203 E HN 0.833 nan 8.360 nan 0.000 0.449 204 H N -0.157 118.919 119.070 0.010 0.000 2.290 204 H HA -0.079 4.476 4.556 -0.003 0.000 0.298 204 H C 0.900 176.245 175.328 0.029 0.000 1.087 204 H CA 2.195 58.263 56.048 0.033 0.000 1.291 204 H CB -0.638 29.118 29.762 -0.009 0.000 1.369 204 H HN 0.178 nan 8.280 nan 0.000 0.492 205 T N -1.710 112.810 114.554 -0.057 0.000 4.492 205 T HA 0.121 4.469 4.350 -0.002 0.000 0.222 205 T C 0.729 175.365 174.700 -0.106 0.000 0.836 205 T CA 0.477 62.507 62.100 -0.117 0.000 0.900 205 T CB -0.420 68.444 68.868 -0.007 0.000 1.399 205 T HN 0.685 nan 8.240 nan 0.000 0.877 206 K N 0.125 120.431 120.400 -0.158 0.000 1.992 206 K HA 0.023 4.342 4.320 -0.002 0.000 0.130 206 K C -0.511 175.874 176.600 -0.358 0.000 2.094 206 K CA -0.296 55.858 56.287 -0.220 0.000 1.087 206 K CB 0.233 32.618 32.500 -0.192 0.000 2.189 206 K HN 0.319 nan 8.250 nan 0.000 0.437 207 Y N 2.849 123.072 120.300 -0.129 0.000 2.660 207 Y HA 0.356 4.905 4.550 -0.002 0.000 0.254 207 Y C 0.254 176.078 175.900 -0.127 0.000 1.176 207 Y CA -0.510 57.531 58.100 -0.098 0.000 1.195 207 Y CB 0.661 39.090 38.460 -0.053 0.000 1.190 207 Y HN 0.074 nan 8.280 nan 0.000 0.535 208 Q N 0.000 119.733 119.800 -0.112 0.000 2.315 208 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 208 Q CA 0.000 55.716 55.803 -0.145 0.000 1.022 208 Q CB 0.000 28.625 28.738 -0.188 0.000 1.108 208 Q HN 0.000 nan 8.270 nan 0.000 0.481