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 3oto_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.233 176.300 -0.112 0.000 2.045 5 D CA 0.000 53.926 54.000 -0.124 0.000 0.868 5 D CB 0.000 40.721 40.800 -0.131 0.000 0.688 6 F N 1.190 121.144 119.950 0.007 0.000 2.425 6 F HA 0.493 5.020 4.527 0.000 0.000 0.331 6 F C 0.405 176.210 175.800 0.009 0.000 1.085 6 F CA -0.637 57.367 58.000 0.008 0.000 1.028 6 F CB 2.302 41.308 39.000 0.010 0.000 1.177 6 F HN 0.034 nan 8.300 nan 0.000 0.487 7 E N 2.787 123.154 120.200 0.280 0.000 2.199 7 E HA 0.247 4.597 4.350 0.000 0.000 0.265 7 E C -1.421 175.220 176.600 0.068 0.000 0.882 7 E CA -0.628 55.850 56.400 0.130 0.000 0.759 7 E CB 1.281 31.041 29.700 0.101 0.000 1.148 7 E HN 0.587 nan 8.360 nan 0.000 0.412 8 E N 3.091 123.317 120.200 0.044 0.000 2.191 8 E HA 0.333 4.683 4.350 0.000 0.000 0.278 8 E C -0.674 175.934 176.600 0.013 0.000 0.972 8 E CA -0.861 55.547 56.400 0.015 0.000 0.804 8 E CB 1.507 31.218 29.700 0.018 0.000 1.110 8 E HN 0.024 nan 8.360 nan 0.000 0.394 9 K N 3.395 123.796 120.400 0.002 0.000 2.482 9 K HA 0.307 4.627 4.320 0.000 0.000 0.251 9 K C -0.988 175.609 176.600 -0.005 0.000 0.936 9 K CA -0.759 55.528 56.287 -0.000 0.000 0.791 9 K CB 1.654 34.152 32.500 -0.003 0.000 1.213 9 K HN 0.700 nan 8.250 nan 0.000 0.428 10 M N 4.432 124.031 119.600 -0.002 0.000 2.277 10 M HA 0.326 4.806 4.480 0.000 0.000 0.350 10 M C 0.072 176.363 176.300 -0.015 0.000 1.180 10 M CA -0.180 55.119 55.300 -0.002 0.000 1.103 10 M CB 0.771 33.376 32.600 0.008 0.000 1.577 10 M HN 0.360 nan 8.290 nan 0.000 0.459 11 I N 2.729 123.282 120.570 -0.028 0.000 2.522 11 I HA 0.211 4.381 4.170 0.000 0.000 0.240 11 I C 0.561 176.657 176.117 -0.035 0.000 1.078 11 I CA 0.788 62.060 61.300 -0.047 0.000 1.422 11 I CB -0.991 36.956 38.000 -0.088 0.000 1.188 11 I HN 0.763 nan 8.210 nan 0.000 0.442 12 L N -0.058 121.147 121.223 -0.030 0.000 2.472 12 L HA 0.607 4.947 4.340 0.000 0.000 0.260 12 L C -1.019 175.877 176.870 0.044 0.000 0.963 12 L CA -0.693 54.145 54.840 -0.003 0.000 0.829 12 L CB 1.937 43.983 42.059 -0.021 0.000 1.348 12 L HN -0.045 nan 8.230 nan 0.000 0.408 13 I N 2.777 123.383 120.570 0.060 0.000 2.460 13 I HA 0.632 4.802 4.170 0.000 0.000 0.298 13 I C 0.187 176.374 176.117 0.117 0.000 0.989 13 I CA -0.576 60.788 61.300 0.106 0.000 1.173 13 I CB 1.918 39.971 38.000 0.088 0.000 1.338 13 I HN 0.808 nan 8.210 nan 0.000 0.456 14 R N 4.703 125.298 120.500 0.158 0.000 2.836 14 R HA 0.682 5.022 4.340 0.000 0.000 0.269 14 R C -1.168 175.205 176.300 0.121 0.000 1.010 14 R CA -1.111 55.062 56.100 0.122 0.000 0.930 14 R CB 1.983 32.346 30.300 0.104 0.000 1.218 14 R HN 0.554 nan 8.270 nan 0.000 0.473 15 R N 1.692 122.203 120.500 0.019 0.000 2.371 15 R HA 0.228 4.568 4.340 0.000 0.000 0.312 15 R C -0.668 175.573 176.300 -0.097 0.000 0.980 15 R CA -0.297 55.703 56.100 -0.166 0.000 0.867 15 R CB 1.513 31.610 30.300 -0.339 0.000 1.163 15 R HN 0.933 nan 8.270 nan 0.000 0.492 16 T N 0.538 115.055 114.554 -0.062 0.000 2.814 16 T HA 0.835 5.185 4.350 0.000 0.000 0.284 16 T C -0.038 174.712 174.700 0.084 0.000 0.998 16 T CA -0.497 61.610 62.100 0.012 0.000 0.935 16 T CB 1.706 70.577 68.868 0.006 0.000 1.167 16 T HN 0.595 nan 8.240 nan 0.000 0.545 17 A N 0.920 123.772 122.820 0.053 0.000 2.582 17 A HA 0.674 4.994 4.320 0.000 0.000 0.297 17 A C -0.891 176.645 177.584 -0.080 0.000 1.059 17 A CA -1.214 50.817 52.037 -0.010 0.000 0.705 17 A CB 1.365 20.406 19.000 0.069 0.000 1.279 17 A HN 1.102 nan 8.150 nan 0.000 0.404 18 R N 2.334 122.744 120.500 -0.150 0.000 2.686 18 R HA 0.727 5.067 4.340 0.000 0.000 0.286 18 R C -1.085 175.128 176.300 -0.145 0.000 0.969 18 R CA -0.845 55.187 56.100 -0.114 0.000 0.898 18 R CB 0.936 31.184 30.300 -0.086 0.000 1.183 18 R HN 0.591 nan 8.270 nan 0.000 0.456 19 M N 1.790 121.328 119.600 -0.103 0.000 2.242 19 M HA 0.210 4.690 4.480 0.000 0.000 0.344 19 M C 0.196 176.445 176.300 -0.085 0.000 1.140 19 M CA 0.262 55.503 55.300 -0.098 0.000 1.160 19 M CB 0.560 33.120 32.600 -0.066 0.000 1.491 19 M HN 0.605 nan 8.290 nan 0.000 0.459 20 Q N 1.607 121.357 119.800 -0.083 0.000 3.214 20 Q HA 0.367 4.707 4.340 0.000 0.000 0.277 20 Q C -1.346 174.621 176.000 -0.055 0.000 0.737 20 Q CA -0.088 55.675 55.803 -0.066 0.000 0.971 20 Q CB 0.746 29.440 28.738 -0.074 0.000 1.528 20 Q HN 0.909 nan 8.270 nan 0.000 0.375 21 A N -0.182 122.611 122.820 -0.046 0.000 1.442 21 A HA 0.070 4.390 4.320 0.000 0.000 0.220 21 A C 0.767 178.327 177.584 -0.039 0.000 1.100 21 A CA 1.176 53.191 52.037 -0.036 0.000 0.549 21 A CB -1.456 17.526 19.000 -0.029 0.000 1.361 21 A HN 1.585 nan 8.150 nan 0.000 0.179 22 G N 0.948 109.727 108.800 -0.035 0.000 2.438 22 G HA2 0.534 4.494 3.960 0.000 0.000 0.272 22 G HA3 0.534 4.494 3.960 0.000 0.000 0.272 22 G C 1.117 175.990 174.900 -0.046 0.000 0.991 22 G CA 1.194 46.274 45.100 -0.033 0.000 1.348 22 G HN 3.398 nan 8.290 nan 0.000 0.483 23 G N -0.002 108.764 108.800 -0.056 0.000 2.674 23 G HA2 0.405 4.365 3.960 0.000 0.000 0.686 23 G HA3 0.405 4.365 3.960 0.000 0.000 0.686 23 G C -0.176 174.644 174.900 -0.135 0.000 1.195 23 G CA 0.100 45.151 45.100 -0.082 0.000 0.776 23 G HN 1.840 nan 8.290 nan 0.000 0.654 24 R N 0.570 120.951 120.500 -0.198 0.000 2.536 24 R HA 0.865 5.205 4.340 0.000 0.000 0.279 24 R C 0.113 176.058 176.300 -0.591 0.000 1.001 24 R CA -0.909 54.994 56.100 -0.328 0.000 1.027 24 R CB 1.520 31.639 30.300 -0.302 0.000 1.096 24 R HN 0.631 nan 8.270 nan 0.000 0.502 25 R N 1.443 121.566 120.500 -0.628 0.000 2.807 25 R HA 0.464 4.804 4.340 0.000 0.000 0.276 25 R C -0.872 174.991 176.300 -0.729 0.000 0.979 25 R CA -0.744 54.940 56.100 -0.692 0.000 0.928 25 R CB 1.505 31.628 30.300 -0.294 0.000 1.191 25 R HN 0.426 nan 8.270 nan 0.000 0.471 26 F N 0.179 120.061 119.950 -0.113 0.000 2.611 26 F HA 0.629 5.156 4.527 0.000 0.000 0.374 26 F C 0.382 176.068 175.800 -0.189 0.000 1.110 26 F CA -1.032 56.846 58.000 -0.204 0.000 1.090 26 F CB 1.226 40.016 39.000 -0.350 0.000 1.388 26 F HN 0.214 nan 8.300 nan 0.000 0.501 27 R N 1.237 121.702 120.500 -0.058 0.000 3.233 27 R HA 0.205 4.545 4.340 0.000 0.000 0.301 27 R C -2.162 174.089 176.300 -0.082 0.000 1.018 27 R CA -0.385 55.695 56.100 -0.033 0.000 0.989 27 R CB -0.021 30.274 30.300 -0.008 0.000 1.393 27 R HN 0.486 nan 8.270 nan 0.000 0.370 28 F N 1.375 121.344 119.950 0.032 0.000 2.545 28 F HA 0.405 4.932 4.527 0.000 0.000 0.348 28 F C 1.589 177.374 175.800 -0.024 0.000 1.163 28 F CA 1.137 59.142 58.000 0.008 0.000 1.331 28 F CB 0.765 39.765 39.000 -0.000 0.000 1.138 28 F HN 0.497 nan 8.300 nan 0.000 0.602 29 G N 0.085 108.994 108.800 0.181 0.000 2.513 29 G HA2 0.685 4.645 3.960 0.000 0.000 0.317 29 G HA3 0.685 4.645 3.960 0.000 0.000 0.317 29 G C -1.779 173.263 174.900 0.237 0.000 1.277 29 G CA -0.818 44.337 45.100 0.092 0.000 0.955 29 G HN 0.891 nan 8.290 nan 0.000 0.484 30 A N 2.756 125.726 122.820 0.251 0.000 2.385 30 A HA 0.657 4.977 4.320 0.000 0.000 0.290 30 A C -0.759 177.047 177.584 0.369 0.000 1.094 30 A CA -0.489 51.702 52.037 0.256 0.000 0.729 30 A CB 1.144 20.221 19.000 0.129 0.000 1.194 30 A HN 0.709 nan 8.150 nan 0.000 0.442 31 L N 3.234 124.589 121.223 0.220 0.000 2.292 31 L HA 0.714 5.054 4.340 0.000 0.000 0.284 31 L C -1.021 175.863 176.870 0.023 0.000 1.065 31 L CA -0.518 54.346 54.840 0.040 0.000 0.806 31 L CB 1.494 43.417 42.059 -0.228 0.000 1.175 31 L HN 0.515 nan 8.230 nan 0.000 0.431 32 V N 5.108 125.037 119.914 0.024 0.000 2.808 32 V HA 0.445 4.565 4.120 0.000 0.000 0.308 32 V C -0.450 175.637 176.094 -0.011 0.000 1.099 32 V CA -0.455 61.852 62.300 0.012 0.000 0.920 32 V CB 2.726 34.573 31.823 0.040 0.000 1.014 32 V HN 0.467 nan 8.190 nan 0.000 0.425 33 V N 5.568 125.466 119.914 -0.027 0.000 2.834 33 V HA 0.758 4.878 4.120 0.000 0.000 0.313 33 V C -0.343 175.721 176.094 -0.049 0.000 1.060 33 V CA -0.377 61.899 62.300 -0.040 0.000 0.989 33 V CB 1.963 33.763 31.823 -0.039 0.000 1.041 33 V HN 0.728 nan 8.190 nan 0.000 0.459 34 V N 1.743 121.607 119.914 -0.083 0.000 2.891 34 V HA 0.962 5.082 4.120 0.000 0.000 0.304 34 V C -0.316 175.698 176.094 -0.133 0.000 1.171 34 V CA 0.632 62.854 62.300 -0.130 0.000 0.943 34 V CB 1.759 33.436 31.823 -0.243 0.000 1.037 34 V HN 1.159 nan 8.190 nan 0.000 0.427 35 G N 3.634 112.432 108.800 -0.003 0.000 2.660 35 G HA2 0.558 4.518 3.960 0.000 0.000 0.290 35 G HA3 0.558 4.518 3.960 0.000 0.000 0.290 35 G C -0.699 174.397 174.900 0.327 0.000 1.432 35 G CA 0.203 45.383 45.100 0.134 0.000 0.807 35 G HN 0.836 nan 8.290 nan 0.000 0.485 36 D N -1.767 118.816 120.400 0.305 0.000 2.417 36 D HA 0.081 4.721 4.640 0.000 0.000 0.207 36 D C 1.208 177.557 176.300 0.081 0.000 1.075 36 D CA -0.275 53.828 54.000 0.171 0.000 0.851 36 D CB 0.218 41.050 40.800 0.055 0.000 0.976 36 D HN 0.583 nan 8.370 nan 0.000 0.505 37 R N -1.007 119.541 120.500 0.080 0.000 3.919 37 R HA -0.132 4.208 4.340 0.000 0.000 0.412 37 R C -0.257 176.061 176.300 0.031 0.000 1.102 37 R CA 0.897 57.024 56.100 0.045 0.000 1.082 37 R CB -1.913 28.407 30.300 0.033 0.000 1.671 37 R HN 0.233 nan 8.270 nan 0.000 0.540 38 Q N -0.249 119.573 119.800 0.036 0.000 2.155 38 Q HA 0.275 4.615 4.340 0.000 0.000 0.273 38 Q C 0.938 176.955 176.000 0.027 0.000 0.857 38 Q CA 0.722 56.537 55.803 0.020 0.000 1.116 38 Q CB 1.577 30.316 28.738 0.002 0.000 1.209 38 Q HN 0.524 nan 8.270 nan 0.000 0.460 39 G N 1.543 110.364 108.800 0.035 0.000 2.144 39 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 39 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 39 G C 0.010 174.938 174.900 0.047 0.000 0.988 39 G CA -0.437 44.682 45.100 0.032 0.000 0.659 39 G HN 0.248 nan 8.290 nan 0.000 0.522 40 R N -0.457 120.088 120.500 0.076 0.000 2.532 40 R HA 0.669 5.009 4.340 0.000 0.000 0.297 40 R C -0.423 175.936 176.300 0.098 0.000 0.984 40 R CA -0.500 55.661 56.100 0.101 0.000 0.884 40 R CB 2.779 33.180 30.300 0.169 0.000 1.182 40 R HN 0.506 nan 8.270 nan 0.000 0.442 41 V N -1.036 118.901 119.914 0.038 0.000 3.007 41 V HA 0.940 5.060 4.120 0.000 0.000 0.311 41 V C -0.140 175.924 176.094 -0.050 0.000 1.120 41 V CA -1.099 61.197 62.300 -0.007 0.000 0.980 41 V CB 2.240 34.058 31.823 -0.008 0.000 1.033 41 V HN 0.845 nan 8.190 nan 0.000 0.429 42 G N 2.042 110.788 108.800 -0.090 0.000 2.687 42 G HA2 0.629 4.589 3.960 0.000 0.000 0.301 42 G HA3 0.629 4.589 3.960 0.000 0.000 0.301 42 G C -1.666 173.200 174.900 -0.057 0.000 1.416 42 G CA -0.568 44.474 45.100 -0.096 0.000 1.005 42 G HN 0.712 nan 8.290 nan 0.000 0.509 43 L N 2.541 123.756 121.223 -0.014 0.000 2.305 43 L HA 0.849 5.189 4.340 0.000 0.000 0.284 43 L C 0.013 176.929 176.870 0.077 0.000 1.013 43 L CA -0.354 54.495 54.840 0.015 0.000 0.819 43 L CB 1.089 43.169 42.059 0.034 0.000 1.227 43 L HN 0.665 nan 8.230 nan 0.000 0.417 44 G N 4.210 113.059 108.800 0.081 0.000 2.687 44 G HA2 0.453 4.413 3.960 0.000 0.000 0.301 44 G HA3 0.453 4.413 3.960 0.000 0.000 0.301 44 G C -1.871 173.147 174.900 0.196 0.000 1.416 44 G CA -0.290 44.906 45.100 0.160 0.000 1.005 44 G HN 0.356 nan 8.290 nan 0.000 0.509 45 F N 2.723 122.646 119.950 -0.045 0.000 2.361 45 F HA 0.679 5.206 4.527 0.000 0.000 0.364 45 F C 0.477 176.143 175.800 -0.224 0.000 1.117 45 F CA -1.852 56.087 58.000 -0.101 0.000 1.071 45 F CB 1.638 40.607 39.000 -0.052 0.000 1.188 45 F HN 0.501 nan 8.300 nan 0.000 0.464 46 G N 5.620 114.395 108.800 -0.040 0.000 2.468 46 G HA2 0.417 4.377 3.960 0.000 0.000 0.320 46 G HA3 0.417 4.377 3.960 0.000 0.000 0.320 46 G C -0.901 173.828 174.900 -0.286 0.000 1.137 46 G CA -0.692 44.300 45.100 -0.180 0.000 0.984 46 G HN 0.488 nan 8.290 nan 0.000 0.462 47 K N 1.464 121.637 120.400 -0.378 0.000 2.268 47 K HA 0.638 4.958 4.320 0.000 0.000 0.276 47 K C 0.023 176.563 176.600 -0.101 0.000 1.080 47 K CA 0.001 56.113 56.287 -0.292 0.000 0.910 47 K CB 1.762 34.054 32.500 -0.347 0.000 1.163 47 K HN 0.576 nan 8.250 nan 0.000 0.465 48 A N 3.493 126.305 122.820 -0.014 0.000 2.549 48 A HA 0.526 4.846 4.320 0.000 0.000 0.297 48 A C -2.454 175.204 177.584 0.125 0.000 1.061 48 A CA -1.524 50.539 52.037 0.043 0.000 0.690 48 A CB 1.141 20.167 19.000 0.043 0.000 1.287 48 A HN 0.482 nan 8.150 nan 0.000 0.402 49 P HA 0.182 nan 4.420 nan 0.000 0.271 49 P C -0.433 177.040 177.300 0.288 0.000 1.535 49 P CA 0.802 64.019 63.100 0.195 0.000 0.820 49 P CB 0.037 31.806 31.700 0.114 0.000 1.606 50 E N -1.055 119.299 120.200 0.256 0.000 2.647 50 E HA 0.103 4.453 4.350 0.000 0.000 0.320 50 E C 0.740 177.209 176.600 -0.218 0.000 0.951 50 E CA -0.432 55.987 56.400 0.031 0.000 0.809 50 E CB 0.622 30.326 29.700 0.007 0.000 1.295 50 E HN -0.335 nan 8.360 nan 0.000 0.407 51 V N 5.545 125.004 119.914 -0.757 0.000 2.226 51 V HA -0.247 3.873 4.120 0.000 0.000 0.254 51 V C -1.049 174.909 176.094 -0.226 0.000 1.065 51 V CA 2.618 64.572 62.300 -0.576 0.000 1.039 51 V CB -1.388 30.026 31.823 -0.681 0.000 0.653 51 V HN 0.625 nan 8.190 nan 0.000 0.450 52 P HA -0.129 nan 4.420 nan 0.000 0.214 52 P C 2.000 179.271 177.300 -0.049 0.000 1.163 52 P CA 1.464 64.507 63.100 -0.095 0.000 0.883 52 P CB -0.127 31.521 31.700 -0.086 0.000 0.788 53 L N -1.407 119.790 121.223 -0.042 0.000 2.191 53 L HA -0.157 4.183 4.340 0.000 0.000 0.212 53 L C 2.388 179.267 176.870 0.015 0.000 1.103 53 L CA 1.332 56.167 54.840 -0.008 0.000 0.769 53 L CB -1.063 40.995 42.059 -0.002 0.000 0.908 53 L HN -0.020 nan 8.230 nan 0.000 0.438 54 A N -0.002 122.822 122.820 0.008 0.000 1.858 54 A HA -0.143 4.177 4.320 0.000 0.000 0.216 54 A C 2.337 179.949 177.584 0.046 0.000 1.190 54 A CA 1.647 53.702 52.037 0.031 0.000 0.617 54 A CB -0.793 18.235 19.000 0.047 0.000 0.827 54 A HN 0.142 nan 8.150 nan 0.000 0.443 55 V N 0.151 120.083 119.914 0.030 0.000 2.214 55 V HA -0.409 3.711 4.120 0.000 0.000 0.247 55 V C 2.775 178.910 176.094 0.068 0.000 1.051 55 V CA 2.621 64.948 62.300 0.045 0.000 1.003 55 V CB -1.024 30.809 31.823 0.017 0.000 0.635 55 V HN 0.806 nan 8.190 nan 0.000 0.447 56 Q N -0.029 119.802 119.800 0.053 0.000 2.133 56 Q HA -0.342 3.998 4.340 0.000 0.000 0.208 56 Q C 2.318 178.391 176.000 0.123 0.000 0.991 56 Q CA 2.580 58.424 55.803 0.068 0.000 0.867 56 Q CB -0.275 28.485 28.738 0.037 0.000 0.911 56 Q HN 0.612 nan 8.270 nan 0.000 0.417 57 K N -0.846 119.633 120.400 0.130 0.000 2.211 57 K HA -0.153 4.167 4.320 0.000 0.000 0.204 57 K C 1.704 178.552 176.600 0.413 0.000 1.047 57 K CA 1.126 57.553 56.287 0.233 0.000 0.935 57 K CB -0.120 32.488 32.500 0.180 0.000 0.728 57 K HN 0.341 nan 8.250 nan 0.000 0.452 58 A N 0.136 123.114 122.820 0.264 0.000 1.975 58 A HA 0.085 4.405 4.320 0.000 0.000 0.215 58 A C 2.249 179.977 177.584 0.240 0.000 1.170 58 A CA 1.116 53.315 52.037 0.269 0.000 0.656 58 A CB -0.723 18.378 19.000 0.168 0.000 0.821 58 A HN 0.466 nan 8.150 nan 0.000 0.449 59 G N -0.840 108.063 108.800 0.173 0.000 2.476 59 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 59 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 59 G C 1.536 176.512 174.900 0.126 0.000 1.164 59 G CA 1.432 46.597 45.100 0.109 0.000 0.768 59 G HN 0.586 nan 8.290 nan 0.000 0.560 60 Y N 0.509 120.839 120.300 0.050 0.000 2.165 60 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 60 Y C 2.584 178.442 175.900 -0.069 0.000 1.155 60 Y CA 1.761 59.842 58.100 -0.031 0.000 1.164 60 Y CB -0.358 38.054 38.460 -0.080 0.000 0.978 60 Y HN 0.303 nan 8.280 nan 0.000 0.513 61 Y N -0.659 119.631 120.300 -0.017 0.000 2.184 61 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 61 Y C 2.711 178.548 175.900 -0.104 0.000 1.129 61 Y CA 1.290 59.332 58.100 -0.098 0.000 1.144 61 Y CB -0.982 37.511 38.460 0.054 0.000 0.995 61 Y HN 0.181 nan 8.280 nan 0.000 0.513 62 A N 0.578 123.469 122.820 0.118 0.000 1.908 62 A HA -0.233 4.087 4.320 0.000 0.000 0.218 62 A C 2.103 179.624 177.584 -0.104 0.000 1.181 62 A CA 1.817 53.862 52.037 0.013 0.000 0.627 62 A CB -0.615 18.383 19.000 -0.002 0.000 0.818 62 A HN 0.435 nan 8.150 nan 0.000 0.445 63 R N -1.512 118.893 120.500 -0.158 0.000 2.316 63 R HA 0.026 4.367 4.340 0.000 0.000 0.202 63 R C 2.162 178.352 176.300 -0.184 0.000 1.029 63 R CA 1.102 57.060 56.100 -0.238 0.000 1.018 63 R CB -0.107 30.068 30.300 -0.209 0.000 0.888 63 R HN 0.528 nan 8.270 nan 0.000 0.471 64 R N 0.236 120.623 120.500 -0.189 0.000 2.195 64 R HA 0.042 4.382 4.340 0.000 0.000 0.197 64 R C 0.342 176.583 176.300 -0.100 0.000 0.990 64 R CA 0.173 56.161 56.100 -0.186 0.000 1.048 64 R CB 0.315 30.414 30.300 -0.336 0.000 0.997 64 R HN -0.013 nan 8.270 nan 0.000 0.502 65 N N 1.020 119.685 118.700 -0.059 0.000 2.807 65 N HA 0.055 4.795 4.740 0.000 0.000 0.259 65 N C -0.850 174.637 175.510 -0.039 0.000 1.149 65 N CA -0.056 52.978 53.050 -0.026 0.000 1.042 65 N CB 0.317 38.816 38.487 0.020 0.000 1.367 65 N HN -0.027 nan 8.380 nan 0.000 0.516 66 M N 1.691 121.266 119.600 -0.041 0.000 2.528 66 M HA 0.488 4.968 4.480 0.000 0.000 0.318 66 M C -0.679 175.612 176.300 -0.015 0.000 1.195 66 M CA -1.019 54.262 55.300 -0.033 0.000 1.000 66 M CB 1.667 34.258 32.600 -0.016 0.000 1.615 66 M HN 0.026 nan 8.290 nan 0.000 0.469 67 V N 1.409 121.320 119.914 -0.005 0.000 2.851 67 V HA 0.290 4.410 4.120 0.000 0.000 0.307 67 V C -1.095 175.008 176.094 0.015 0.000 1.129 67 V CA -0.749 61.551 62.300 -0.000 0.000 0.932 67 V CB 2.613 34.429 31.823 -0.011 0.000 1.024 67 V HN 0.896 nan 8.190 nan 0.000 0.426 68 E N 4.198 124.407 120.200 0.016 0.000 2.134 68 E HA 0.606 4.956 4.350 0.000 0.000 0.278 68 E C -1.297 175.313 176.600 0.016 0.000 0.959 68 E CA -0.314 56.100 56.400 0.023 0.000 0.783 68 E CB 1.713 31.427 29.700 0.024 0.000 1.095 68 E HN 0.421 nan 8.360 nan 0.000 0.399 69 V N 7.128 127.052 119.914 0.016 0.000 2.439 69 V HA 0.361 4.481 4.120 0.000 0.000 0.282 69 V C -1.803 174.298 176.094 0.012 0.000 1.039 69 V CA -1.591 60.714 62.300 0.009 0.000 0.913 69 V CB 1.470 33.296 31.823 0.006 0.000 0.983 69 V HN 0.782 nan 8.190 nan 0.000 0.460 70 P HA 0.255 nan 4.420 nan 0.000 0.220 70 P C -0.063 177.246 177.300 0.014 0.000 1.806 70 P CA -0.257 62.853 63.100 0.017 0.000 0.976 70 P CB 0.018 31.735 31.700 0.028 0.000 1.952 71 L N 0.822 122.051 121.223 0.010 0.000 2.516 71 L HA -0.005 4.335 4.340 0.000 0.000 0.288 71 L C 1.137 178.014 176.870 0.011 0.000 1.246 71 L CA 0.856 55.701 54.840 0.008 0.000 0.844 71 L CB -0.082 41.982 42.059 0.008 0.000 1.106 71 L HN 0.246 nan 8.230 nan 0.000 0.509 72 Q N 3.403 123.209 119.800 0.010 0.000 3.605 72 Q HA 0.120 4.460 4.340 0.000 0.000 0.222 72 Q C -0.349 175.657 176.000 0.009 0.000 0.915 72 Q CA -0.148 55.663 55.803 0.012 0.000 0.731 72 Q CB 0.690 29.439 28.738 0.018 0.000 1.423 72 Q HN 0.762 nan 8.270 nan 0.000 0.446 73 N N 0.664 119.369 118.700 0.007 0.000 2.869 73 N HA -0.200 4.540 4.740 0.000 0.000 0.249 73 N C 0.359 175.871 175.510 0.005 0.000 1.104 73 N CA 0.749 53.803 53.050 0.006 0.000 0.760 73 N CB -0.680 37.811 38.487 0.006 0.000 1.108 73 N HN 0.904 nan 8.380 nan 0.000 0.555 74 G N -1.639 107.164 108.800 0.004 0.000 2.144 74 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 74 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 74 G C -0.034 174.867 174.900 0.001 0.000 0.988 74 G CA 1.001 46.102 45.100 0.003 0.000 0.659 74 G HN 0.759 nan 8.290 nan 0.000 0.522 75 T N -1.118 113.437 114.554 0.001 0.000 2.654 75 T HA 0.707 5.057 4.350 0.000 0.000 0.289 75 T C -0.898 173.799 174.700 -0.004 0.000 1.062 75 T CA -0.381 61.718 62.100 -0.002 0.000 1.041 75 T CB 1.366 70.235 68.868 0.001 0.000 1.417 75 T HN 0.410 nan 8.240 nan 0.000 0.510 76 I N 2.765 123.328 120.570 -0.012 0.000 2.577 76 I HA 0.421 4.591 4.170 0.000 0.000 0.300 76 I C -1.267 174.850 176.117 0.001 0.000 0.990 76 I CA -2.341 58.943 61.300 -0.026 0.000 1.283 76 I CB 1.762 39.723 38.000 -0.065 0.000 1.411 76 I HN 0.432 nan 8.210 nan 0.000 0.515 77 P HA -0.091 nan 4.420 nan 0.000 0.218 77 P C -0.868 176.552 177.300 0.200 0.000 1.149 77 P CA 1.363 64.530 63.100 0.112 0.000 0.817 77 P CB -0.057 31.757 31.700 0.189 0.000 0.785 78 H N -4.092 114.980 119.070 0.003 0.000 2.984 78 H HA 0.441 4.997 4.556 0.000 0.000 0.298 78 H C -1.270 174.061 175.328 0.004 0.000 1.378 78 H CA -1.225 54.825 56.048 0.003 0.000 1.241 78 H CB -0.115 29.649 29.762 0.004 0.000 1.894 78 H HN -0.285 nan 8.280 nan 0.000 0.511 79 E N 2.193 122.412 120.200 0.031 0.000 2.373 79 E HA 0.448 4.798 4.350 0.000 0.000 0.267 79 E C -0.231 176.343 176.600 -0.044 0.000 1.032 79 E CA -0.229 56.154 56.400 -0.028 0.000 0.889 79 E CB 0.772 30.485 29.700 0.022 0.000 0.984 79 E HN 0.559 nan 8.360 nan 0.000 0.425 80 I N 0.084 120.609 120.570 -0.074 0.000 2.647 80 I HA 0.429 4.599 4.170 0.000 0.000 0.295 80 I C -0.561 175.550 176.117 -0.010 0.000 1.078 80 I CA -1.346 59.930 61.300 -0.039 0.000 1.048 80 I CB 1.983 39.938 38.000 -0.075 0.000 1.239 80 I HN 0.275 nan 8.210 nan 0.000 0.421 81 E N 4.121 124.329 120.200 0.013 0.000 2.151 81 E HA 0.604 4.954 4.350 0.000 0.000 0.275 81 E C -1.235 175.381 176.600 0.026 0.000 0.936 81 E CA -0.508 55.903 56.400 0.018 0.000 0.777 81 E CB 2.464 32.177 29.700 0.023 0.000 1.108 81 E HN 0.341 nan 8.360 nan 0.000 0.401 82 V N 3.366 123.298 119.914 0.031 0.000 2.525 82 V HA 0.273 4.393 4.120 0.000 0.000 0.299 82 V C -0.584 175.556 176.094 0.076 0.000 1.034 82 V CA -0.843 61.487 62.300 0.050 0.000 0.863 82 V CB 1.757 33.604 31.823 0.041 0.000 0.999 82 V HN 0.634 nan 8.190 nan 0.000 0.423 83 E N 3.920 124.173 120.200 0.087 0.000 2.146 83 E HA 0.424 4.774 4.350 0.000 0.000 0.282 83 E C -1.195 175.511 176.600 0.177 0.000 0.989 83 E CA -0.355 56.105 56.400 0.100 0.000 0.799 83 E CB 1.687 31.420 29.700 0.055 0.000 1.088 83 E HN 0.538 nan 8.360 nan 0.000 0.397 84 F N 3.908 123.870 119.950 0.021 0.000 2.453 84 F HA 0.490 5.017 4.527 0.000 0.000 0.358 84 F C 0.566 176.386 175.800 0.032 0.000 1.129 84 F CA 0.239 58.258 58.000 0.031 0.000 1.200 84 F CB 0.154 39.188 39.000 0.056 0.000 1.431 84 F HN 0.647 nan 8.300 nan 0.000 0.503 85 G N 3.033 111.677 108.800 -0.261 0.000 2.662 85 G HA2 -0.037 3.923 3.960 0.000 0.000 0.236 85 G HA3 -0.037 3.923 3.960 0.000 0.000 0.236 85 G C 0.306 175.156 174.900 -0.085 0.000 1.212 85 G CA -0.069 44.893 45.100 -0.230 0.000 0.968 85 G HN 1.281 nan 8.290 nan 0.000 0.576 86 A N -0.152 122.637 122.820 -0.052 0.000 2.500 86 A HA 0.723 5.043 4.320 0.000 0.000 0.267 86 A C 0.900 178.487 177.584 0.006 0.000 1.290 86 A CA 1.443 53.469 52.037 -0.019 0.000 0.928 86 A CB -0.048 18.940 19.000 -0.019 0.000 1.066 86 A HN 1.402 nan 8.150 nan 0.000 0.516 87 S N 0.638 116.354 115.700 0.027 0.000 2.525 87 S HA 0.501 4.971 4.470 0.000 0.000 0.278 87 S C -0.139 174.503 174.600 0.071 0.000 1.234 87 S CA -0.440 57.796 58.200 0.060 0.000 1.058 87 S CB 1.310 64.575 63.200 0.109 0.000 0.983 87 S HN 0.534 nan 8.310 nan 0.000 0.495 88 K N 2.293 122.725 120.400 0.053 0.000 2.464 88 K HA 0.581 4.901 4.320 0.000 0.000 0.253 88 K C -1.684 174.938 176.600 0.037 0.000 0.933 88 K CA -0.665 55.651 56.287 0.049 0.000 0.801 88 K CB 1.134 33.654 32.500 0.032 0.000 1.271 88 K HN 0.429 nan 8.250 nan 0.000 0.430 89 I N 3.500 124.091 120.570 0.034 0.000 2.785 89 I HA 0.497 4.667 4.170 0.000 0.000 0.302 89 I C -1.440 174.683 176.117 0.009 0.000 1.069 89 I CA -1.108 60.202 61.300 0.017 0.000 1.045 89 I CB 2.260 40.267 38.000 0.011 0.000 1.236 89 I HN 0.467 nan 8.210 nan 0.000 0.429 90 V N 7.119 127.033 119.914 0.000 0.000 2.567 90 V HA 0.431 4.551 4.120 0.000 0.000 0.298 90 V C -0.560 175.527 176.094 -0.013 0.000 1.047 90 V CA -0.514 61.784 62.300 -0.003 0.000 0.880 90 V CB 2.112 33.936 31.823 0.002 0.000 1.009 90 V HN 0.434 nan 8.190 nan 0.000 0.429 91 L N 5.129 126.338 121.223 -0.024 0.000 2.322 91 L HA 0.660 5.000 4.340 0.000 0.000 0.281 91 L C -0.215 176.636 176.870 -0.033 0.000 1.014 91 L CA -0.584 54.236 54.840 -0.034 0.000 0.815 91 L CB 1.897 43.923 42.059 -0.054 0.000 1.247 91 L HN 0.463 nan 8.230 nan 0.000 0.421 92 K N 4.411 124.797 120.400 -0.023 0.000 2.426 92 K HA 0.472 4.792 4.320 0.000 0.000 0.254 92 K C -2.580 174.012 176.600 -0.013 0.000 0.936 92 K CA -1.707 54.572 56.287 -0.014 0.000 0.801 92 K CB 2.662 35.160 32.500 -0.003 0.000 1.139 92 K HN 0.238 nan 8.250 nan 0.000 0.424 93 P HA 0.168 nan 4.420 nan 0.000 0.275 93 P C -1.344 175.957 177.300 0.001 0.000 1.227 93 P CA -0.324 62.773 63.100 -0.006 0.000 0.781 93 P CB 1.442 33.144 31.700 0.004 0.000 0.906 94 A N 2.136 124.957 122.820 0.000 0.000 2.469 94 A HA 0.730 5.050 4.320 0.000 0.000 0.299 94 A C -0.446 177.140 177.584 0.003 0.000 1.098 94 A CA -0.810 51.229 52.037 0.002 0.000 0.737 94 A CB 1.313 20.313 19.000 -0.000 0.000 1.312 94 A HN 0.560 nan 8.150 nan 0.000 0.414 95 A N 1.470 124.292 122.820 0.004 0.000 2.445 95 A HA 0.607 4.927 4.320 0.000 0.000 0.242 95 A C -2.372 175.214 177.584 0.003 0.000 1.075 95 A CA -1.019 51.020 52.037 0.004 0.000 0.777 95 A CB -0.774 18.228 19.000 0.004 0.000 1.013 95 A HN 0.538 nan 8.150 nan 0.000 0.493 96 P HA 0.191 nan 4.420 nan 0.000 0.266 96 P C 0.962 178.263 177.300 0.002 0.000 1.186 96 P CA 2.028 65.130 63.100 0.002 0.000 0.767 96 P CB 0.398 32.099 31.700 0.002 0.000 0.820 97 G N 1.115 109.915 108.800 0.001 0.000 2.136 97 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 97 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 97 G C 0.934 175.834 174.900 0.000 0.000 0.989 97 G CA 0.552 45.653 45.100 0.001 0.000 0.682 97 G HN 0.522 nan 8.290 nan 0.000 0.522 98 T N -0.359 114.195 114.554 0.000 0.000 3.033 98 T HA 0.487 4.837 4.350 0.000 0.000 0.248 98 T C 1.576 176.276 174.700 -0.001 0.000 1.040 98 T CA 1.955 64.055 62.100 -0.000 0.000 1.133 98 T CB -0.044 68.824 68.868 -0.000 0.000 0.895 98 T HN 2.190 nan 8.240 nan 0.000 0.465 99 G N 0.707 109.506 108.800 -0.001 0.000 2.781 99 G HA2 -0.178 3.782 3.960 0.000 0.000 0.683 99 G HA3 -0.178 3.782 3.960 0.000 0.000 0.683 99 G C -0.388 174.510 174.900 -0.003 0.000 1.390 99 G CA -0.642 44.456 45.100 -0.002 0.000 0.850 99 G HN 0.321 nan 8.290 nan 0.000 0.557 100 V N 1.546 121.457 119.914 -0.004 0.000 2.229 100 V HA 0.220 4.340 4.120 0.000 0.000 0.245 100 V C 1.335 177.425 176.094 -0.007 0.000 1.243 100 V CA 0.074 62.370 62.300 -0.006 0.000 1.176 100 V CB -0.030 31.789 31.823 -0.007 0.000 1.323 100 V HN 0.507 nan 8.190 nan 0.000 0.499 101 I N 4.632 125.198 120.570 -0.006 0.000 2.357 101 I HA 0.431 4.601 4.170 0.000 0.000 0.300 101 I C 0.669 176.782 176.117 -0.008 0.000 1.159 101 I CA 0.566 61.862 61.300 -0.006 0.000 1.339 101 I CB 0.009 38.006 38.000 -0.005 0.000 1.458 101 I HN 0.684 nan 8.210 nan 0.000 0.577 102 A N 4.658 127.472 122.820 -0.009 0.000 2.610 102 A HA 0.733 5.053 4.320 0.000 0.000 0.291 102 A C -0.011 177.566 177.584 -0.013 0.000 1.086 102 A CA -0.392 51.638 52.037 -0.012 0.000 0.677 102 A CB 0.533 19.524 19.000 -0.014 0.000 1.278 102 A HN 0.590 nan 8.150 nan 0.000 0.414 103 G N -0.740 108.051 108.800 -0.014 0.000 2.771 103 G HA2 0.497 4.457 3.960 0.000 0.000 0.242 103 G HA3 0.497 4.457 3.960 0.000 0.000 0.242 103 G C 1.114 176.002 174.900 -0.019 0.000 1.233 103 G CA 0.427 45.517 45.100 -0.016 0.000 0.858 103 G HN 1.882 nan 8.290 nan 0.000 0.591 104 A N -0.011 122.796 122.820 -0.020 0.000 2.066 104 A HA 0.139 4.459 4.320 0.000 0.000 0.218 104 A C 2.324 179.891 177.584 -0.029 0.000 1.157 104 A CA 1.712 53.736 52.037 -0.022 0.000 0.670 104 A CB -0.168 18.820 19.000 -0.020 0.000 0.804 104 A HN 0.504 nan 8.150 nan 0.000 0.453 105 V N 0.641 120.533 119.914 -0.036 0.000 2.326 105 V HA -0.043 4.077 4.120 0.000 0.000 0.238 105 V C -0.327 175.739 176.094 -0.047 0.000 1.038 105 V CA 1.461 63.731 62.300 -0.050 0.000 1.032 105 V CB -1.646 30.138 31.823 -0.065 0.000 0.675 105 V HN 0.354 nan 8.190 nan 0.000 0.467 106 P HA -0.216 nan 4.420 nan 0.000 0.219 106 P C 1.583 178.864 177.300 -0.031 0.000 1.146 106 P CA 1.592 64.669 63.100 -0.038 0.000 0.808 106 P CB -0.082 31.599 31.700 -0.031 0.000 0.779 107 R N 0.869 121.353 120.500 -0.026 0.000 2.103 107 R HA -0.177 4.163 4.340 0.000 0.000 0.234 107 R C 2.313 178.601 176.300 -0.020 0.000 1.132 107 R CA 2.234 58.322 56.100 -0.020 0.000 0.925 107 R CB -1.301 28.989 30.300 -0.017 0.000 0.842 107 R HN 0.023 nan 8.270 nan 0.000 0.430 108 A N 1.219 124.024 122.820 -0.024 0.000 1.909 108 A HA -0.261 4.059 4.320 0.000 0.000 0.221 108 A C 2.286 179.856 177.584 -0.023 0.000 1.223 108 A CA 2.337 54.360 52.037 -0.023 0.000 0.658 108 A CB -0.879 18.103 19.000 -0.030 0.000 0.831 108 A HN 0.520 nan 8.150 nan 0.000 0.462 109 I N -0.682 119.870 120.570 -0.031 0.000 2.133 109 I HA -0.247 3.923 4.170 0.000 0.000 0.238 109 I C 2.440 178.546 176.117 -0.019 0.000 1.074 109 I CA 1.311 62.593 61.300 -0.030 0.000 1.342 109 I CB -0.562 37.414 38.000 -0.040 0.000 1.053 109 I HN 0.290 nan 8.210 nan 0.000 0.404 110 L N 0.491 121.702 121.223 -0.020 0.000 2.081 110 L HA -0.265 4.075 4.340 0.000 0.000 0.212 110 L C 2.599 179.465 176.870 -0.007 0.000 1.080 110 L CA 1.654 56.485 54.840 -0.015 0.000 0.754 110 L CB -0.632 41.416 42.059 -0.017 0.000 0.893 110 L HN 0.371 nan 8.230 nan 0.000 0.433 111 E N 0.355 120.552 120.200 -0.006 0.000 2.106 111 E HA -0.173 4.177 4.350 0.000 0.000 0.192 111 E C 2.237 178.842 176.600 0.008 0.000 0.984 111 E CA 0.736 57.136 56.400 0.000 0.000 0.806 111 E CB 0.088 29.787 29.700 -0.002 0.000 0.750 111 E HN 0.468 nan 8.360 nan 0.000 0.458 112 L N -0.214 121.015 121.223 0.010 0.000 2.509 112 L HA 0.126 4.466 4.340 0.000 0.000 0.222 112 L C 1.989 178.879 176.870 0.033 0.000 1.123 112 L CA 0.359 55.214 54.840 0.024 0.000 0.856 112 L CB 0.095 42.166 42.059 0.020 0.000 0.985 112 L HN 0.133 nan 8.230 nan 0.000 0.456 113 A N -0.289 122.543 122.820 0.019 0.000 2.238 113 A HA 0.311 4.631 4.320 0.000 0.000 0.208 113 A C 1.705 179.302 177.584 0.022 0.000 1.177 113 A CA 0.680 52.730 52.037 0.023 0.000 0.804 113 A CB -0.383 18.622 19.000 0.007 0.000 0.823 113 A HN 0.472 nan 8.150 nan 0.000 0.482 114 G N -1.309 107.503 108.800 0.020 0.000 2.136 114 G HA2 -0.197 3.763 3.960 0.000 0.000 0.242 114 G HA3 -0.197 3.763 3.960 0.000 0.000 0.242 114 G C 0.188 175.093 174.900 0.009 0.000 0.989 114 G CA 0.131 45.241 45.100 0.016 0.000 0.682 114 G HN 0.720 nan 8.290 nan 0.000 0.522 115 V N 0.461 120.377 119.914 0.004 0.000 2.715 115 V HA 0.484 4.604 4.120 0.000 0.000 0.299 115 V C 1.493 177.587 176.094 -0.000 0.000 1.054 115 V CA 1.163 63.462 62.300 -0.000 0.000 1.077 115 V CB 1.461 33.280 31.823 -0.006 0.000 0.972 115 V HN 0.368 nan 8.190 nan 0.000 0.484 116 T N 1.370 115.923 114.554 -0.001 0.000 2.987 116 T HA 0.177 4.527 4.350 0.000 0.000 0.248 116 T C 0.028 174.727 174.700 -0.002 0.000 0.997 116 T CA 0.171 62.270 62.100 -0.000 0.000 1.013 116 T CB 0.283 69.152 68.868 0.001 0.000 1.077 116 T HN 0.765 nan 8.240 nan 0.000 0.483 117 D N 0.758 121.156 120.400 -0.002 0.000 2.855 117 D HA 0.585 5.225 4.640 0.000 0.000 0.241 117 D C -1.172 175.125 176.300 -0.005 0.000 1.277 117 D CA -0.273 53.725 54.000 -0.003 0.000 0.918 117 D CB 2.711 43.511 40.800 -0.001 0.000 1.462 117 D HN 0.213 nan 8.370 nan 0.000 0.559 118 I N 0.980 121.546 120.570 -0.006 0.000 2.763 118 I HA 0.259 4.429 4.170 0.000 0.000 0.292 118 I C -2.012 174.099 176.117 -0.009 0.000 1.610 118 I CA -0.604 60.690 61.300 -0.009 0.000 1.002 118 I CB 2.053 40.044 38.000 -0.014 0.000 1.416 118 I HN 0.254 nan 8.210 nan 0.000 0.479 119 L N 5.240 126.457 121.223 -0.009 0.000 2.325 119 L HA 0.752 5.092 4.340 0.000 0.000 0.278 119 L C -0.469 176.395 176.870 -0.010 0.000 1.023 119 L CA -0.487 54.348 54.840 -0.008 0.000 0.811 119 L CB 2.026 44.082 42.059 -0.005 0.000 1.249 119 L HN 0.728 nan 8.230 nan 0.000 0.431 120 T N -0.342 114.207 114.554 -0.009 0.000 2.868 120 T HA 0.661 5.011 4.350 0.000 0.000 0.306 120 T C -0.987 173.709 174.700 -0.007 0.000 1.224 120 T CA -0.973 61.121 62.100 -0.010 0.000 1.012 120 T CB 2.749 71.609 68.868 -0.013 0.000 1.221 120 T HN 0.442 nan 8.240 nan 0.000 0.499 121 K N 0.899 121.296 120.400 -0.005 0.000 2.588 121 K HA 0.337 4.657 4.320 0.000 0.000 0.250 121 K C -1.176 175.424 176.600 -0.001 0.000 0.972 121 K CA -0.295 55.990 56.287 -0.003 0.000 0.821 121 K CB 1.665 34.164 32.500 -0.001 0.000 1.249 121 K HN 0.736 nan 8.250 nan 0.000 0.442 122 E N 4.374 124.572 120.200 -0.002 0.000 2.257 122 E HA 0.173 4.523 4.350 0.000 0.000 0.278 122 E C -0.465 176.138 176.600 0.004 0.000 1.049 122 E CA -0.171 56.230 56.400 0.001 0.000 0.876 122 E CB 0.790 30.488 29.700 -0.003 0.000 1.035 122 E HN 0.366 nan 8.360 nan 0.000 0.419 123 L N 3.029 124.258 121.223 0.009 0.000 2.325 123 L HA 0.483 4.823 4.340 0.000 0.000 0.281 123 L C 0.721 177.598 176.870 0.011 0.000 1.004 123 L CA -0.282 54.563 54.840 0.009 0.000 0.823 123 L CB 1.285 43.350 42.059 0.010 0.000 1.236 123 L HN 0.908 nan 8.230 nan 0.000 0.415 124 G N 2.483 111.288 108.800 0.007 0.000 2.481 124 G HA2 -0.249 3.711 3.960 0.000 0.000 0.230 124 G HA3 -0.249 3.711 3.960 0.000 0.000 0.230 124 G C -0.134 174.769 174.900 0.006 0.000 1.210 124 G CA -0.092 45.011 45.100 0.006 0.000 0.936 124 G HN 0.646 nan 8.290 nan 0.000 0.583 125 S N 0.607 116.311 115.700 0.006 0.000 2.563 125 S HA 0.278 4.748 4.470 0.000 0.000 0.294 125 S C 1.447 176.051 174.600 0.006 0.000 1.279 125 S CA 0.533 58.736 58.200 0.005 0.000 1.069 125 S CB 0.302 63.505 63.200 0.005 0.000 0.828 125 S HN 0.597 nan 8.310 nan 0.000 0.497 126 R N 3.315 123.815 120.500 -0.001 0.000 2.356 126 R HA 0.114 4.454 4.340 0.000 0.000 0.234 126 R C 0.550 176.841 176.300 -0.014 0.000 0.929 126 R CA -0.176 55.920 56.100 -0.006 0.000 1.084 126 R CB -1.088 29.206 30.300 -0.009 0.000 1.105 126 R HN 0.678 nan 8.270 nan 0.000 0.515 127 N N 2.769 121.462 118.700 -0.011 0.000 2.365 127 N HA -0.052 4.688 4.740 0.000 0.000 0.265 127 N C -1.786 173.693 175.510 -0.051 0.000 1.288 127 N CA -0.920 52.115 53.050 -0.024 0.000 0.869 127 N CB 1.335 39.815 38.487 -0.012 0.000 1.071 127 N HN -0.104 nan 8.380 nan 0.000 0.480 128 P HA -0.170 nan 4.420 nan 0.000 0.214 128 P C 1.526 178.699 177.300 -0.211 0.000 1.169 128 P CA 0.983 64.008 63.100 -0.125 0.000 0.908 128 P CB 0.191 31.817 31.700 -0.123 0.000 0.791 129 I N -0.332 120.073 120.570 -0.275 0.000 2.087 129 I HA -0.315 3.855 4.170 0.000 0.000 0.240 129 I C 2.019 177.903 176.117 -0.388 0.000 1.054 129 I CA 1.850 62.871 61.300 -0.465 0.000 1.311 129 I CB -1.354 36.408 38.000 -0.396 0.000 1.024 129 I HN -0.038 nan 8.210 nan 0.000 0.402 130 N N 0.051 118.699 118.700 -0.087 0.000 2.120 130 N HA -0.152 4.588 4.740 0.000 0.000 0.188 130 N C 1.904 177.485 175.510 0.118 0.000 1.024 130 N CA 1.259 54.419 53.050 0.182 0.000 0.852 130 N CB -0.457 38.157 38.487 0.212 0.000 1.003 130 N HN 0.204 nan 8.380 nan 0.000 0.424 131 I N 1.570 122.141 120.570 0.001 0.000 2.286 131 I HA -0.176 3.994 4.170 0.000 0.000 0.248 131 I C 2.132 178.204 176.117 -0.076 0.000 1.115 131 I CA 0.345 61.637 61.300 -0.014 0.000 1.392 131 I CB -0.969 37.011 38.000 -0.032 0.000 1.065 131 I HN 0.059 nan 8.210 nan 0.000 0.418 132 A N -0.049 122.666 122.820 -0.175 0.000 1.848 132 A HA -0.309 4.011 4.320 0.000 0.000 0.217 132 A C 2.398 179.889 177.584 -0.156 0.000 1.220 132 A CA 2.215 54.119 52.037 -0.222 0.000 0.645 132 A CB -1.566 17.190 19.000 -0.407 0.000 0.842 132 A HN 0.480 nan 8.150 nan 0.000 0.451 133 Y N -0.462 119.678 120.300 -0.267 0.000 2.096 133 Y HA -0.300 4.250 4.550 0.000 0.000 0.278 133 Y C 2.990 178.579 175.900 -0.518 0.000 1.192 133 Y CA 0.729 58.521 58.100 -0.513 0.000 1.143 133 Y CB -0.368 37.528 38.460 -0.940 0.000 0.963 133 Y HN 0.425 nan 8.280 nan 0.000 0.505 134 A N -0.604 122.122 122.820 -0.158 0.000 1.972 134 A HA -0.173 4.147 4.320 0.000 0.000 0.219 134 A C 2.195 179.758 177.584 -0.036 0.000 1.169 134 A CA 2.088 54.108 52.037 -0.030 0.000 0.635 134 A CB -0.973 18.104 19.000 0.128 0.000 0.810 134 A HN 0.402 nan 8.150 nan 0.000 0.446 135 T N -0.197 114.329 114.554 -0.048 0.000 2.732 135 T HA -0.087 4.263 4.350 0.000 0.000 0.261 135 T C 2.045 176.715 174.700 -0.050 0.000 1.040 135 T CA 1.468 63.542 62.100 -0.043 0.000 1.145 135 T CB -0.246 68.594 68.868 -0.046 0.000 0.866 135 T HN 0.276 nan 8.240 nan 0.000 0.427 136 M N 1.386 120.952 119.600 -0.058 0.000 2.163 136 M HA -0.120 4.360 4.480 0.000 0.000 0.258 136 M C 2.273 178.535 176.300 -0.063 0.000 1.071 136 M CA 1.596 56.864 55.300 -0.054 0.000 1.093 136 M CB -1.382 31.191 32.600 -0.045 0.000 1.285 136 M HN 0.147 nan 8.290 nan 0.000 0.420 137 E N 0.088 120.230 120.200 -0.095 0.000 2.253 137 E HA -0.175 4.175 4.350 0.000 0.000 0.202 137 E C 1.888 178.466 176.600 -0.037 0.000 1.014 137 E CA 1.452 57.806 56.400 -0.076 0.000 0.823 137 E CB -0.246 29.400 29.700 -0.089 0.000 0.736 137 E HN 0.505 nan 8.360 nan 0.000 0.478 138 A N 1.073 123.871 122.820 -0.036 0.000 1.824 138 A HA -0.184 4.136 4.320 0.000 0.000 0.215 138 A C 2.412 179.971 177.584 -0.043 0.000 1.209 138 A CA 1.640 53.656 52.037 -0.035 0.000 0.614 138 A CB -1.083 17.893 19.000 -0.040 0.000 0.852 138 A HN 0.264 nan 8.150 nan 0.000 0.447 139 L N -0.810 120.385 121.223 -0.046 0.000 2.054 139 L HA -0.305 4.035 4.340 0.000 0.000 0.220 139 L C 2.722 179.577 176.870 -0.025 0.000 1.081 139 L CA 2.242 57.058 54.840 -0.040 0.000 0.780 139 L CB -0.731 41.309 42.059 -0.032 0.000 0.893 139 L HN 0.515 nan 8.230 nan 0.000 0.438 140 R N 0.960 121.446 120.500 -0.024 0.000 2.371 140 R HA -0.187 4.153 4.340 0.000 0.000 0.226 140 R C 1.310 177.609 176.300 -0.002 0.000 1.132 140 R CA 1.456 57.547 56.100 -0.016 0.000 1.027 140 R CB 0.043 30.326 30.300 -0.027 0.000 0.848 140 R HN 0.682 nan 8.270 nan 0.000 0.479 141 Q N -0.663 119.138 119.800 0.001 0.000 2.088 141 Q HA 0.210 4.550 4.340 0.000 0.000 0.270 141 Q C -0.834 175.197 176.000 0.051 0.000 0.854 141 Q CA -0.377 55.441 55.803 0.025 0.000 1.104 141 Q CB 0.369 29.124 28.738 0.028 0.000 1.251 141 Q HN 0.144 nan 8.270 nan 0.000 0.436 142 L N 1.409 122.650 121.223 0.030 0.000 2.439 142 L HA 0.549 4.889 4.340 0.000 0.000 0.261 142 L C 0.179 177.142 176.870 0.154 0.000 1.153 142 L CA -0.610 54.271 54.840 0.067 0.000 0.808 142 L CB 0.787 42.824 42.059 -0.037 0.000 1.126 142 L HN 0.194 nan 8.230 nan 0.000 0.460 143 R N 0.584 121.255 120.500 0.285 0.000 2.548 143 R HA 0.364 4.704 4.340 0.000 0.000 0.280 143 R C -0.907 175.467 176.300 0.123 0.000 1.061 143 R CA -0.677 55.509 56.100 0.143 0.000 0.915 143 R CB 1.705 32.053 30.300 0.080 0.000 1.210 143 R HN 0.582 nan 8.270 nan 0.000 0.442 144 T N 1.256 115.853 114.554 0.072 0.000 2.726 144 T HA 0.085 4.435 4.350 0.000 0.000 0.294 144 T C 1.558 176.268 174.700 0.017 0.000 1.013 144 T CA -0.455 61.677 62.100 0.053 0.000 0.996 144 T CB 1.265 70.154 68.868 0.035 0.000 1.016 144 T HN 0.434 nan 8.240 nan 0.000 0.529 145 K N 0.365 120.770 120.400 0.009 0.000 2.032 145 K HA -0.147 4.173 4.320 0.000 0.000 0.209 145 K C 2.468 179.065 176.600 -0.006 0.000 1.048 145 K CA 1.314 57.595 56.287 -0.009 0.000 0.927 145 K CB -0.644 31.853 32.500 -0.004 0.000 0.712 145 K HN 0.630 nan 8.250 nan 0.000 0.441 146 A N 2.109 124.931 122.820 0.002 0.000 1.859 146 A HA -0.324 3.996 4.320 0.000 0.000 0.218 146 A C 1.672 179.257 177.584 0.001 0.000 1.242 146 A CA 2.663 54.702 52.037 0.003 0.000 0.661 146 A CB -1.302 17.703 19.000 0.008 0.000 0.842 146 A HN 0.505 nan 8.150 nan 0.000 0.455 147 D N -0.485 119.918 120.400 0.005 0.000 2.228 147 D HA -0.093 4.547 4.640 0.000 0.000 0.203 147 D C 1.743 178.041 176.300 -0.003 0.000 0.988 147 D CA 1.394 55.397 54.000 0.005 0.000 0.864 147 D CB -0.447 40.362 40.800 0.015 0.000 0.928 147 D HN 0.316 nan 8.370 nan 0.000 0.469 148 V N 0.620 120.527 119.914 -0.013 0.000 2.323 148 V HA -0.179 3.941 4.120 0.000 0.000 0.244 148 V C 2.179 178.263 176.094 -0.017 0.000 1.041 148 V CA 1.482 63.768 62.300 -0.023 0.000 1.025 148 V CB -0.682 31.115 31.823 -0.044 0.000 0.656 148 V HN 0.143 nan 8.190 nan 0.000 0.451 149 E N 0.105 120.296 120.200 -0.014 0.000 2.051 149 E HA -0.205 4.145 4.350 0.000 0.000 0.192 149 E C 2.488 179.084 176.600 -0.007 0.000 0.991 149 E CA 0.959 57.353 56.400 -0.010 0.000 0.799 149 E CB -0.247 29.448 29.700 -0.008 0.000 0.748 149 E HN 0.319 nan 8.360 nan 0.000 0.449 150 R N 0.682 121.179 120.500 -0.004 0.000 2.159 150 R HA -0.204 4.136 4.340 0.000 0.000 0.252 150 R C 2.356 178.654 176.300 -0.003 0.000 1.144 150 R CA 1.259 57.358 56.100 -0.002 0.000 0.961 150 R CB -0.824 29.476 30.300 0.000 0.000 0.877 150 R HN 0.304 nan 8.270 nan 0.000 0.444 151 L N 0.310 121.531 121.223 -0.004 0.000 2.044 151 L HA -0.103 4.237 4.340 0.000 0.000 0.205 151 L C 0.620 177.487 176.870 -0.005 0.000 1.075 151 L CA 1.128 55.966 54.840 -0.004 0.000 0.747 151 L CB -0.251 41.804 42.059 -0.006 0.000 0.903 151 L HN 0.111 nan 8.230 nan 0.000 0.435 152 R N 0.798 121.293 120.500 -0.007 0.000 2.287 152 R HA 0.372 4.712 4.340 0.000 0.000 0.327 152 R C -0.460 175.837 176.300 -0.006 0.000 1.109 152 R CA -0.103 55.992 56.100 -0.007 0.000 1.013 152 R CB 1.090 31.384 30.300 -0.010 0.000 1.126 152 R HN 0.042 nan 8.270 nan 0.000 0.503 153 K N 0.749 121.146 120.400 -0.004 0.000 1.744 153 K HA 0.406 4.726 4.320 0.000 0.000 0.258 153 K C -0.665 175.933 176.600 -0.002 0.000 0.628 153 K CA -0.023 56.262 56.287 -0.003 0.000 0.410 153 K CB 0.324 32.822 32.500 -0.003 0.000 1.986 153 K HN 0.431 nan 8.250 nan 0.000 0.657 154 G N 0.000 108.799 108.800 -0.002 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925