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 3gk6_1_A DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXNI SEINGFEVTG FVVRTTNADE XNPXTAKIGN LWEKFYLNAA DATA SEQUENCE PKLTDKSKVY GLYTNYESDF TGAFDVIACS DTLSPQLLSE SVKTKVSSGK DATA SEQUENCE YVTFSATGEX PQVVIDLWNE VWNYFAXXXC PHKRAYTTDF EYYKSANTVE DATA SEQUENCE ISIAVR 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.618 176.600 0.030 0.000 1.382 -6 E CA 0.000 56.412 56.400 0.020 0.000 0.976 -6 E CB 0.000 29.705 29.700 0.009 0.000 0.812 -5 N N 1.314 120.038 118.700 0.039 0.000 2.725 -5 N HA -0.174 4.566 4.740 0.000 0.000 0.251 -5 N C -1.343 174.204 175.510 0.061 0.000 1.031 -5 N CA 0.914 53.992 53.050 0.046 0.000 0.720 -5 N CB -1.024 37.483 38.487 0.033 0.000 0.930 -5 N HN 0.269 nan 8.380 nan 0.000 0.543 -4 L N 0.253 121.525 121.223 0.082 0.000 2.341 -4 L HA 0.453 4.793 4.340 0.000 0.000 0.267 -4 L C -0.252 176.735 176.870 0.195 0.000 1.009 -4 L CA -1.176 53.729 54.840 0.109 0.000 0.819 -4 L CB 1.373 43.474 42.059 0.069 0.000 1.323 -4 L HN 0.109 nan 8.230 nan 0.000 0.425 -3 Y N 2.447 122.788 120.300 0.067 0.000 2.454 -3 Y HA 0.330 4.880 4.550 0.000 0.000 0.345 -3 Y C -0.892 175.101 175.900 0.154 0.000 0.970 -3 Y CA -1.343 56.805 58.100 0.079 0.000 1.204 -3 Y CB 0.590 39.072 38.460 0.037 0.000 1.122 -3 Y HN 0.305 nan 8.280 nan 0.000 0.514 -2 F N 6.932 126.753 119.950 -0.216 0.000 2.375 -2 F HA 0.272 4.799 4.527 0.001 0.000 0.362 -2 F C 1.159 176.638 175.800 -0.536 0.000 1.129 -2 F CA -0.521 57.294 58.000 -0.309 0.000 1.154 -2 F CB 0.947 39.879 39.000 -0.112 0.000 1.205 -2 F HN 0.749 nan 8.300 nan 0.000 0.513 -1 Q N 4.281 123.565 119.800 -0.860 0.000 2.297 -1 Q HA 0.288 4.628 4.340 0.000 0.000 0.204 -1 Q C 0.765 176.268 176.000 -0.828 0.000 0.962 -1 Q CA 0.872 56.131 55.803 -0.906 0.000 0.879 -1 Q CB 0.005 28.369 28.738 -0.624 0.000 0.947 -1 Q HN 1.046 nan 8.270 nan 0.000 0.462 3 I N 2.851 123.310 120.570 -0.185 0.000 2.395 3 I HA 0.392 4.562 4.170 0.000 0.000 0.289 3 I C -0.158 175.913 176.117 -0.076 0.000 1.023 3 I CA 0.385 61.598 61.300 -0.145 0.000 1.350 3 I CB 0.722 38.641 38.000 -0.134 0.000 1.409 3 I HN 0.660 nan 8.210 nan 0.000 0.507 4 S N 4.543 120.226 115.700 -0.028 0.000 2.615 4 S HA 0.484 4.954 4.470 0.000 0.000 0.269 4 S C -1.235 173.415 174.600 0.082 0.000 1.161 4 S CA -1.045 57.164 58.200 0.015 0.000 0.817 4 S CB 1.451 64.655 63.200 0.007 0.000 1.131 4 S HN 0.541 nan 8.310 nan 0.000 0.467 5 E N 0.757 121.005 120.200 0.079 0.000 2.259 5 E HA 0.608 4.958 4.350 0.000 0.000 0.281 5 E C -0.816 175.869 176.600 0.143 0.000 1.027 5 E CA -0.060 56.413 56.400 0.122 0.000 0.838 5 E CB 0.796 30.543 29.700 0.077 0.000 1.066 5 E HN 0.570 nan 8.360 nan 0.000 0.401 6 I N 2.687 123.394 120.570 0.228 0.000 2.474 6 I HA 0.256 4.426 4.170 0.000 0.000 0.294 6 I C 0.122 176.347 176.117 0.180 0.000 1.005 6 I CA -0.999 60.401 61.300 0.166 0.000 1.113 6 I CB 1.620 39.663 38.000 0.071 0.000 1.289 6 I HN 0.313 nan 8.210 nan 0.000 0.436 7 N N 3.363 122.139 118.700 0.126 0.000 2.520 7 N HA 0.171 4.911 4.740 0.000 0.000 0.273 7 N C 0.069 175.689 175.510 0.184 0.000 1.155 7 N CA 0.144 53.268 53.050 0.123 0.000 0.967 7 N CB 1.742 40.276 38.487 0.079 0.000 1.092 7 N HN 0.830 nan 8.380 nan 0.000 0.457 8 G N 1.233 110.110 108.800 0.127 0.000 2.636 8 G HA2 0.433 4.393 3.960 0.000 0.000 0.246 8 G HA3 0.433 4.393 3.960 0.000 0.000 0.246 8 G C -0.653 174.314 174.900 0.113 0.000 1.216 8 G CA -0.046 45.078 45.100 0.040 0.000 0.854 8 G HN 0.544 nan 8.290 nan 0.000 0.572 9 F N -2.513 117.342 119.950 -0.158 0.000 2.719 9 F HA 0.619 5.147 4.527 0.000 0.000 0.309 9 F C -0.798 174.889 175.800 -0.188 0.000 1.138 9 F CA -1.456 56.436 58.000 -0.180 0.000 0.943 9 F CB 1.212 40.056 39.000 -0.261 0.000 1.304 9 F HN 0.432 nan 8.300 nan 0.000 0.445 10 E N 1.611 121.821 120.200 0.018 0.000 2.191 10 E HA 0.660 5.010 4.350 0.000 0.000 0.274 10 E C -1.161 175.456 176.600 0.028 0.000 0.948 10 E CA -1.205 55.164 56.400 -0.053 0.000 0.802 10 E CB 2.822 32.506 29.700 -0.025 0.000 1.137 10 E HN 0.686 nan 8.360 nan 0.000 0.397 11 V N -0.651 119.247 119.914 -0.027 0.000 2.971 11 V HA 0.686 4.806 4.120 0.000 0.000 0.309 11 V C -0.556 175.541 176.094 0.005 0.000 1.130 11 V CA -0.661 61.661 62.300 0.036 0.000 0.964 11 V CB 2.100 33.952 31.823 0.048 0.000 1.029 11 V HN 0.579 nan 8.190 nan 0.000 0.427 12 T N 2.234 116.805 114.554 0.028 0.000 2.861 12 T HA 0.962 5.312 4.350 0.000 0.000 0.287 12 T C 0.172 174.839 174.700 -0.055 0.000 1.003 12 T CA 0.211 62.293 62.100 -0.030 0.000 0.977 12 T CB 1.480 70.320 68.868 -0.046 0.000 0.996 12 T HN 1.692 nan 8.240 nan 0.000 0.448 13 G N 1.372 110.079 108.800 -0.154 0.000 2.364 13 G HA2 0.506 4.466 3.960 0.000 0.000 0.286 13 G HA3 0.506 4.466 3.960 0.000 0.000 0.286 13 G C -2.087 172.589 174.900 -0.373 0.000 1.241 13 G CA -0.751 44.165 45.100 -0.306 0.000 0.887 13 G HN 0.459 nan 8.290 nan 0.000 0.484 14 F N 0.094 120.036 119.950 -0.014 0.000 2.404 14 F HA 0.699 5.226 4.527 0.000 0.000 0.339 14 F C 0.572 176.294 175.800 -0.130 0.000 1.105 14 F CA -0.887 57.068 58.000 -0.075 0.000 1.087 14 F CB 1.925 40.873 39.000 -0.086 0.000 1.143 14 F HN 0.291 nan 8.300 nan 0.000 0.491 15 V N 4.607 124.575 119.914 0.090 0.000 2.628 15 V HA 0.845 4.965 4.120 0.000 0.000 0.306 15 V C -1.435 174.642 176.094 -0.028 0.000 1.045 15 V CA -0.683 61.611 62.300 -0.010 0.000 0.905 15 V CB 2.064 33.878 31.823 -0.016 0.000 0.997 15 V HN 0.628 nan 8.190 nan 0.000 0.436 16 V N 6.767 126.641 119.914 -0.067 0.000 3.007 16 V HA 0.686 4.806 4.120 0.000 0.000 0.311 16 V C -0.529 175.509 176.094 -0.094 0.000 1.120 16 V CA -0.950 61.305 62.300 -0.075 0.000 0.980 16 V CB 2.327 34.100 31.823 -0.083 0.000 1.033 16 V HN 1.043 nan 8.190 nan 0.000 0.429 17 R N 2.422 122.857 120.500 -0.107 0.000 2.346 17 R HA 0.743 5.083 4.340 0.000 0.000 0.311 17 R C -0.531 175.639 176.300 -0.216 0.000 0.983 17 R CA 0.150 56.156 56.100 -0.156 0.000 0.880 17 R CB 1.658 31.885 30.300 -0.122 0.000 1.100 17 R HN 0.940 nan 8.270 nan 0.000 0.453 18 T N 0.725 115.047 114.554 -0.387 0.000 2.645 18 T HA 0.417 4.767 4.350 0.000 0.000 0.300 18 T C -1.380 172.899 174.700 -0.701 0.000 1.210 18 T CA -0.346 61.504 62.100 -0.416 0.000 1.034 18 T CB 1.846 70.542 68.868 -0.286 0.000 1.537 18 T HN 0.533 nan 8.240 nan 0.000 0.492 19 T N 0.334 114.606 114.554 -0.470 0.000 2.883 19 T HA 0.383 4.733 4.350 0.000 0.000 0.296 19 T C 0.933 175.597 174.700 -0.059 0.000 1.117 19 T CA -0.513 61.381 62.100 -0.343 0.000 1.006 19 T CB 1.643 70.427 68.868 -0.139 0.000 1.191 19 T HN 0.631 nan 8.240 nan 0.000 0.508 20 N N 1.258 120.076 118.700 0.196 0.000 2.104 20 N HA -0.144 4.596 4.740 0.000 0.000 0.190 20 N C 1.857 177.419 175.510 0.087 0.000 1.024 20 N CA 1.583 54.763 53.050 0.217 0.000 0.853 20 N CB -0.157 38.486 38.487 0.259 0.000 1.008 20 N HN 0.628 nan 8.380 nan 0.000 0.424 21 A N 0.984 123.838 122.820 0.057 0.000 1.933 21 A HA -0.143 4.177 4.320 0.000 0.000 0.218 21 A C 1.840 179.427 177.584 0.004 0.000 1.175 21 A CA 1.598 53.648 52.037 0.022 0.000 0.628 21 A CB -0.454 18.555 19.000 0.015 0.000 0.814 21 A HN 0.327 nan 8.150 nan 0.000 0.444 22 D N 0.191 120.583 120.400 -0.013 0.000 2.144 22 D HA -0.053 4.587 4.640 0.000 0.000 0.199 22 D C 0.901 177.199 176.300 -0.004 0.000 0.984 22 D CA 0.723 54.710 54.000 -0.023 0.000 0.834 22 D CB -0.137 40.630 40.800 -0.055 0.000 0.955 22 D HN 0.426 nan 8.370 nan 0.000 0.465 29 A N 1.703 124.526 122.820 0.006 0.000 2.498 29 A HA 0.583 4.903 4.320 0.000 0.000 0.239 29 A C 1.073 178.666 177.584 0.015 0.000 1.068 29 A CA -0.006 52.041 52.037 0.017 0.000 0.766 29 A CB 0.372 19.394 19.000 0.036 0.000 1.003 29 A HN 0.497 nan 8.150 nan 0.000 0.497 30 K N 1.929 122.338 120.400 0.014 0.000 2.391 30 K HA 0.229 4.549 4.320 0.000 0.000 0.197 30 K C 1.266 177.883 176.600 0.027 0.000 1.087 30 K CA 0.239 56.527 56.287 0.001 0.000 1.012 30 K CB 0.202 32.681 32.500 -0.034 0.000 0.925 30 K HN 0.728 nan 8.250 nan 0.000 0.547 31 I N 1.185 121.804 120.570 0.082 0.000 2.252 31 I HA -0.154 4.016 4.170 0.000 0.000 0.245 31 I C 2.397 178.651 176.117 0.229 0.000 1.102 31 I CA 1.371 62.765 61.300 0.157 0.000 1.385 31 I CB -0.528 37.624 38.000 0.254 0.000 1.064 31 I HN 0.237 nan 8.210 nan 0.000 0.414 32 G N 1.226 110.137 108.800 0.186 0.000 2.446 32 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 32 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 32 G C 1.441 176.420 174.900 0.132 0.000 1.168 32 G CA 0.824 46.034 45.100 0.184 0.000 0.771 32 G HN 0.303 nan 8.290 nan 0.000 0.551 33 N N 0.262 119.000 118.700 0.064 0.000 2.188 33 N HA -0.070 4.670 4.740 0.000 0.000 0.184 33 N C 2.091 177.576 175.510 -0.043 0.000 1.018 33 N CA 0.862 53.919 53.050 0.012 0.000 0.858 33 N CB -0.405 38.075 38.487 -0.011 0.000 0.989 33 N HN 0.281 nan 8.380 nan 0.000 0.426 34 L N -0.011 121.171 121.223 -0.070 0.000 2.012 34 L HA -0.109 4.231 4.340 0.000 0.000 0.210 34 L C 1.886 178.593 176.870 -0.272 0.000 1.073 34 L CA 1.632 56.359 54.840 -0.188 0.000 0.748 34 L CB -0.691 41.221 42.059 -0.245 0.000 0.891 34 L HN 0.170 nan 8.230 nan 0.000 0.431 35 W N -0.288 120.912 121.300 -0.167 0.000 2.388 35 W HA -0.142 4.517 4.660 -0.000 0.000 0.294 35 W C 2.624 178.707 176.519 -0.727 0.000 1.212 35 W CA 1.014 58.091 57.345 -0.447 0.000 1.271 35 W CB -0.206 28.974 29.460 -0.466 0.000 1.126 35 W HN 0.146 nan 8.180 nan 0.000 0.535 36 E N 0.844 120.962 120.200 -0.136 0.000 2.077 36 E HA -0.218 4.133 4.350 0.000 0.000 0.193 36 E C 2.007 178.607 176.600 -0.000 0.000 0.989 36 E CA 1.410 57.816 56.400 0.011 0.000 0.800 36 E CB -0.286 29.471 29.700 0.094 0.000 0.746 36 E HN 0.052 nan 8.360 nan 0.000 0.452 37 K N -0.780 119.570 120.400 -0.084 0.000 2.057 37 K HA -0.169 4.151 4.320 0.000 0.000 0.207 37 K C 2.141 178.719 176.600 -0.037 0.000 1.049 37 K CA 1.291 57.477 56.287 -0.168 0.000 0.931 37 K CB -0.349 31.918 32.500 -0.390 0.000 0.714 37 K HN 0.204 nan 8.250 nan 0.000 0.440 38 F N 0.817 120.730 119.950 -0.061 0.000 2.102 38 F HA -0.267 4.261 4.527 0.000 0.000 0.298 38 F C 1.757 177.687 175.800 0.217 0.000 1.105 38 F CA 1.462 59.558 58.000 0.160 0.000 1.239 38 F CB -0.278 38.685 39.000 -0.061 0.000 0.991 38 F HN 0.035 nan 8.300 nan 0.000 0.474 39 Y N 0.024 120.572 120.300 0.414 0.000 2.165 39 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 39 Y C 2.260 178.214 175.900 0.091 0.000 1.155 39 Y CA 1.258 59.507 58.100 0.248 0.000 1.164 39 Y CB -1.534 37.065 38.460 0.231 0.000 0.978 39 Y HN 0.208 nan 8.280 nan 0.000 0.513 40 L N 0.405 121.758 121.223 0.216 0.000 2.005 40 L HA -0.135 4.205 4.340 0.000 0.000 0.207 40 L C 1.738 178.642 176.870 0.056 0.000 1.072 40 L CA 1.990 56.892 54.840 0.104 0.000 0.744 40 L CB -0.709 41.379 42.059 0.049 0.000 0.895 40 L HN 0.126 nan 8.230 nan 0.000 0.433 41 N N -1.020 117.712 118.700 0.052 0.000 2.415 41 N HA 0.131 4.871 4.740 0.000 0.000 0.174 41 N C 1.442 176.976 175.510 0.040 0.000 1.048 41 N CA 1.006 54.104 53.050 0.079 0.000 0.895 41 N CB 0.406 38.977 38.487 0.139 0.000 1.036 41 N HN 0.484 nan 8.380 nan 0.000 0.449 42 A N 0.602 123.356 122.820 -0.110 0.000 2.013 42 A HA 0.464 4.784 4.320 0.000 0.000 0.204 42 A C 2.189 179.529 177.584 -0.407 0.000 1.262 42 A CA 0.766 52.557 52.037 -0.409 0.000 0.800 42 A CB -0.383 18.034 19.000 -0.971 0.000 0.909 42 A HN 0.159 nan 8.150 nan 0.000 0.472 43 A N 1.011 123.625 122.820 -0.343 0.000 1.908 43 A HA -0.051 4.269 4.320 0.000 0.000 0.218 43 A C -0.041 177.534 177.584 -0.015 0.000 1.181 43 A CA 2.061 54.054 52.037 -0.072 0.000 0.627 43 A CB -1.734 17.355 19.000 0.149 0.000 0.818 43 A HN 0.424 nan 8.150 nan 0.000 0.445 44 P HA -0.087 nan 4.420 nan 0.000 0.225 44 P C 0.778 178.074 177.300 -0.006 0.000 1.148 44 P CA 1.176 64.277 63.100 0.001 0.000 0.779 44 P CB -0.004 31.699 31.700 0.005 0.000 0.780 45 K N -1.379 119.004 120.400 -0.029 0.000 2.374 45 K HA 0.164 4.484 4.320 0.000 0.000 0.196 45 K C 0.607 177.204 176.600 -0.005 0.000 1.023 45 K CA -0.119 56.155 56.287 -0.022 0.000 1.103 45 K CB 0.062 32.537 32.500 -0.042 0.000 0.848 45 K HN 0.187 nan 8.250 nan 0.000 0.528 46 L N 1.179 122.408 121.223 0.010 0.000 2.466 46 L HA 0.148 4.488 4.340 0.000 0.000 0.257 46 L C 0.953 177.852 176.870 0.048 0.000 1.189 46 L CA -0.342 54.527 54.840 0.049 0.000 0.813 46 L CB 0.711 42.828 42.059 0.098 0.000 1.118 46 L HN 0.112 nan 8.230 nan 0.000 0.471 47 T N -4.202 110.386 114.554 0.057 0.000 2.919 47 T HA 0.243 4.593 4.350 0.000 0.000 0.282 47 T C 0.411 175.142 174.700 0.053 0.000 1.020 47 T CA -0.764 61.364 62.100 0.046 0.000 0.994 47 T CB 1.409 70.301 68.868 0.040 0.000 1.180 47 T HN 0.429 nan 8.240 nan 0.000 0.566 48 D N -0.258 120.167 120.400 0.042 0.000 2.312 48 D HA 0.041 4.682 4.640 0.000 0.000 0.211 48 D C 1.404 177.731 176.300 0.046 0.000 0.964 48 D CA 0.902 54.926 54.000 0.041 0.000 0.877 48 D CB 0.100 40.918 40.800 0.030 0.000 0.924 48 D HN 0.537 nan 8.370 nan 0.000 0.515 49 K N 0.011 120.440 120.400 0.048 0.000 2.374 49 K HA 0.167 4.487 4.320 0.000 0.000 0.196 49 K C 0.291 176.931 176.600 0.067 0.000 1.023 49 K CA -0.088 56.229 56.287 0.050 0.000 1.103 49 K CB 0.728 33.252 32.500 0.039 0.000 0.848 49 K HN -0.130 nan 8.250 nan 0.000 0.528 50 S N 2.155 117.904 115.700 0.081 0.000 2.537 50 S HA 0.074 4.544 4.470 0.000 0.000 0.286 50 S C -0.042 174.633 174.600 0.124 0.000 1.299 50 S CA 0.272 58.538 58.200 0.111 0.000 1.067 50 S CB 0.525 63.804 63.200 0.133 0.000 0.864 50 S HN 0.122 nan 8.310 nan 0.000 0.494 51 K N 2.162 122.642 120.400 0.132 0.000 2.185 51 K HA 0.529 4.849 4.320 0.000 0.000 0.269 51 K C -0.976 175.668 176.600 0.073 0.000 0.987 51 K CA -0.634 55.708 56.287 0.091 0.000 0.865 51 K CB 1.467 33.963 32.500 -0.007 0.000 1.090 51 K HN 0.283 nan 8.250 nan 0.000 0.450 52 V N 3.850 123.772 119.914 0.012 0.000 2.513 52 V HA 0.433 4.553 4.120 0.000 0.000 0.299 52 V C -1.076 175.074 176.094 0.093 0.000 1.035 52 V CA -0.787 61.602 62.300 0.149 0.000 0.889 52 V CB 0.735 32.691 31.823 0.220 0.000 0.988 52 V HN 0.619 nan 8.190 nan 0.000 0.440 53 Y N 1.031 121.624 120.300 0.488 0.000 2.553 53 Y HA 0.727 5.278 4.550 0.000 0.000 0.347 53 Y C 0.555 176.842 175.900 0.645 0.000 1.019 53 Y CA -0.880 57.556 58.100 0.561 0.000 1.032 53 Y CB 2.439 41.126 38.460 0.379 0.000 1.284 53 Y HN 0.676 nan 8.280 nan 0.000 0.466 54 G N 2.415 111.761 108.800 0.910 0.000 2.603 54 G HA2 0.542 4.502 3.960 0.000 0.000 0.324 54 G HA3 0.542 4.502 3.960 0.000 0.000 0.324 54 G C -1.494 173.729 174.900 0.538 0.000 1.178 54 G CA -0.389 45.160 45.100 0.748 0.000 1.023 54 G HN 0.309 nan 8.290 nan 0.000 0.482 55 L N 2.064 123.449 121.223 0.271 0.000 2.349 55 L HA 0.435 4.776 4.340 0.000 0.000 0.275 55 L C -0.579 176.270 176.870 -0.034 0.000 1.115 55 L CA -0.612 54.373 54.840 0.243 0.000 0.820 55 L CB 0.582 42.718 42.059 0.128 0.000 1.135 55 L HN 0.473 nan 8.230 nan 0.000 0.445 56 Y N 1.856 122.314 120.300 0.263 0.000 2.326 56 Y HA 0.641 5.191 4.550 -0.000 0.000 0.331 56 Y C 0.452 176.353 175.900 0.000 0.000 0.962 56 Y CA -0.422 57.735 58.100 0.095 0.000 1.167 56 Y CB 2.142 40.648 38.460 0.077 0.000 1.148 56 Y HN 0.619 nan 8.280 nan 0.000 0.463 57 T N 1.123 115.628 114.554 -0.081 0.000 2.665 57 T HA 0.266 4.616 4.350 0.000 0.000 0.303 57 T C -1.165 173.471 174.700 -0.107 0.000 1.334 57 T CA -0.867 61.215 62.100 -0.031 0.000 1.011 57 T CB 0.679 69.591 68.868 0.073 0.000 1.573 57 T HN 0.642 nan 8.240 nan 0.000 0.492 58 N N 0.842 119.568 118.700 0.045 0.000 2.705 58 N HA -0.158 4.582 4.740 0.000 0.000 0.255 58 N C -1.211 174.353 175.510 0.089 0.000 1.008 58 N CA 0.715 53.805 53.050 0.067 0.000 0.742 58 N CB -1.596 36.907 38.487 0.027 0.000 0.906 58 N HN 0.536 nan 8.380 nan 0.000 0.541 59 Y N 0.613 121.021 120.300 0.180 0.000 2.569 59 Y HA -0.029 4.521 4.550 -0.000 0.000 0.332 59 Y C 1.973 177.927 175.900 0.090 0.000 1.120 59 Y CA 0.225 58.438 58.100 0.187 0.000 1.416 59 Y CB 0.566 39.139 38.460 0.189 0.000 1.210 59 Y HN 0.224 nan 8.280 nan 0.000 0.528 60 E N 1.576 121.899 120.200 0.205 0.000 2.085 60 E HA -0.225 4.125 4.350 0.000 0.000 0.194 60 E C 0.711 177.346 176.600 0.058 0.000 0.994 60 E CA 1.887 58.344 56.400 0.095 0.000 0.801 60 E CB 0.369 30.099 29.700 0.050 0.000 0.743 60 E HN 0.826 nan 8.360 nan 0.000 0.453 61 S N -1.073 114.649 115.700 0.037 0.000 5.007 61 S HA 0.082 4.552 4.470 0.000 0.000 0.151 61 S C -0.101 174.289 174.600 -0.351 0.000 1.182 61 S CA -0.092 58.044 58.200 -0.107 0.000 1.145 61 S CB 0.213 63.338 63.200 -0.125 0.000 2.073 61 S HN 0.283 nan 8.310 nan 0.000 0.745 62 D N 1.299 121.398 120.400 -0.501 0.000 2.720 62 D HA 0.358 4.999 4.640 0.000 0.000 0.232 62 D C 1.037 177.023 176.300 -0.523 0.000 1.173 62 D CA -0.497 52.856 54.000 -1.079 0.000 1.082 62 D CB -0.773 39.519 40.800 -0.847 0.000 1.235 62 D HN 0.445 nan 8.370 nan 0.000 0.636 63 F N -0.843 118.968 119.950 -0.232 0.000 2.546 63 F HA 0.094 4.621 4.527 0.001 0.000 0.298 63 F C 1.734 177.646 175.800 0.185 0.000 1.120 63 F CA 1.070 59.151 58.000 0.135 0.000 1.456 63 F CB -1.129 38.023 39.000 0.253 0.000 1.088 63 F HN 0.292 nan 8.300 nan 0.000 0.572 64 T N -2.483 111.837 114.554 -0.390 0.000 3.107 64 T HA 0.456 4.806 4.350 0.000 0.000 0.249 64 T C 0.981 175.657 174.700 -0.040 0.000 1.096 64 T CA 0.174 62.156 62.100 -0.198 0.000 1.012 64 T CB -0.469 68.181 68.868 -0.363 0.000 0.977 64 T HN 0.370 nan 8.240 nan 0.000 0.527 65 G N 0.567 109.378 108.800 0.018 0.000 2.601 65 G HA2 0.681 4.641 3.960 0.000 0.000 0.317 65 G HA3 0.681 4.641 3.960 0.000 0.000 0.317 65 G C -0.197 174.790 174.900 0.146 0.000 1.246 65 G CA -0.670 44.461 45.100 0.051 0.000 1.012 65 G HN 0.531 nan 8.290 nan 0.000 0.494 66 A N -1.035 121.806 122.820 0.036 0.000 2.346 66 A HA 0.735 5.055 4.320 0.000 0.000 0.252 66 A C -0.535 177.072 177.584 0.038 0.000 1.089 66 A CA 0.117 52.090 52.037 -0.107 0.000 0.797 66 A CB -0.130 18.794 19.000 -0.127 0.000 1.047 66 A HN 1.450 nan 8.150 nan 0.000 0.494 67 F N -1.797 118.132 119.950 -0.034 0.000 2.693 67 F HA 0.555 5.082 4.527 -0.000 0.000 0.309 67 F C -1.273 174.445 175.800 -0.136 0.000 1.129 67 F CA -1.569 56.329 58.000 -0.170 0.000 0.948 67 F CB 0.776 39.540 39.000 -0.392 0.000 1.315 67 F HN 0.349 nan 8.300 nan 0.000 0.447 68 D N 1.646 122.072 120.400 0.042 0.000 2.256 68 D HA 0.529 5.169 4.640 0.000 0.000 0.250 68 D C -0.605 175.723 176.300 0.046 0.000 1.093 68 D CA -0.081 53.917 54.000 -0.003 0.000 0.882 68 D CB 2.244 43.028 40.800 -0.027 0.000 1.185 68 D HN 0.450 nan 8.370 nan 0.000 0.437 69 V N 3.349 123.241 119.914 -0.037 0.000 2.459 69 V HA 0.467 4.587 4.120 0.000 0.000 0.295 69 V C 0.222 176.205 176.094 -0.185 0.000 1.029 69 V CA -0.734 61.446 62.300 -0.200 0.000 0.874 69 V CB 1.545 33.265 31.823 -0.172 0.000 0.985 69 V HN 0.348 nan 8.190 nan 0.000 0.438 70 I N 3.692 124.141 120.570 -0.201 0.000 2.439 70 I HA 0.621 4.791 4.170 0.000 0.000 0.285 70 I C 0.225 176.212 176.117 -0.216 0.000 1.021 70 I CA -0.696 60.511 61.300 -0.156 0.000 1.091 70 I CB 1.871 39.826 38.000 -0.075 0.000 1.242 70 I HN 0.648 nan 8.210 nan 0.000 0.439 71 A N 6.448 128.997 122.820 -0.452 0.000 2.310 71 A HA 0.681 5.001 4.320 0.000 0.000 0.300 71 A C -0.052 177.272 177.584 -0.435 0.000 1.269 71 A CA -0.288 51.175 52.037 -0.956 0.000 0.909 71 A CB -0.016 17.838 19.000 -1.910 0.000 1.144 71 A HN 0.963 nan 8.150 nan 0.000 0.540 72 C N 0.308 119.491 119.300 -0.195 0.000 3.332 72 C HA 0.955 5.415 4.460 0.000 0.000 0.329 72 C C -0.354 174.843 174.990 0.346 0.000 1.434 72 C CA -0.443 58.667 59.018 0.152 0.000 1.314 72 C CB 1.158 28.956 27.740 0.097 0.000 1.664 72 C HN 1.183 nan 8.230 nan 0.000 0.457 73 S N -0.543 115.373 115.700 0.360 0.000 2.550 73 S HA 0.522 4.992 4.470 0.000 0.000 0.270 73 S C 0.167 174.934 174.600 0.279 0.000 1.145 73 S CA 0.329 58.764 58.200 0.391 0.000 0.852 73 S CB 1.641 65.075 63.200 0.391 0.000 1.119 73 S HN 1.031 nan 8.310 nan 0.000 0.465 74 D N 1.474 122.048 120.400 0.290 0.000 2.269 74 D HA -0.075 4.566 4.640 0.000 0.000 0.208 74 D C 1.597 177.969 176.300 0.120 0.000 0.963 74 D CA 1.780 55.895 54.000 0.193 0.000 0.864 74 D CB -0.815 40.094 40.800 0.183 0.000 0.936 74 D HN 0.575 nan 8.370 nan 0.000 0.505 75 T N -2.032 112.592 114.554 0.117 0.000 3.057 75 T HA 0.187 4.537 4.350 0.000 0.000 0.254 75 T C 1.169 175.899 174.700 0.050 0.000 1.094 75 T CA -0.400 61.745 62.100 0.075 0.000 1.088 75 T CB -0.323 68.588 68.868 0.071 0.000 0.934 75 T HN 0.042 nan 8.240 nan 0.000 0.497 76 L N 2.869 124.124 121.223 0.054 0.000 2.464 76 L HA 0.442 4.782 4.340 0.000 0.000 0.264 76 L C 0.399 177.266 176.870 -0.005 0.000 1.199 76 L CA -0.495 54.349 54.840 0.006 0.000 0.818 76 L CB 0.625 42.672 42.059 -0.020 0.000 1.102 76 L HN 0.375 nan 8.230 nan 0.000 0.473 77 S N -0.390 115.294 115.700 -0.027 0.000 2.546 77 S HA 0.447 4.917 4.470 0.000 0.000 0.274 77 S C -2.445 172.130 174.600 -0.042 0.000 1.121 77 S CA -1.378 56.807 58.200 -0.026 0.000 0.887 77 S CB 1.954 65.146 63.200 -0.012 0.000 1.094 77 S HN 0.312 nan 8.310 nan 0.000 0.474 78 P HA 0.072 nan 4.420 nan 0.000 0.242 78 P C 0.135 177.421 177.300 -0.024 0.000 1.198 78 P CA 0.865 63.941 63.100 -0.040 0.000 0.756 78 P CB -0.154 31.528 31.700 -0.030 0.000 0.911 79 Q N -2.277 117.511 119.800 -0.021 0.000 2.028 79 Q HA 0.205 4.545 4.340 0.000 0.000 0.207 79 Q C 0.755 176.749 176.000 -0.011 0.000 0.776 79 Q CA -0.130 55.666 55.803 -0.011 0.000 1.015 79 Q CB 0.294 29.027 28.738 -0.007 0.000 1.215 79 Q HN 0.089 nan 8.270 nan 0.000 0.445 80 L N 0.553 121.765 121.223 -0.019 0.000 2.640 80 L HA 0.382 4.722 4.340 0.000 0.000 0.230 80 L C -0.800 176.055 176.870 -0.025 0.000 1.123 80 L CA 0.417 55.247 54.840 -0.018 0.000 0.900 80 L CB 0.868 42.915 42.059 -0.019 0.000 1.146 80 L HN 0.059 nan 8.230 nan 0.000 0.484 81 L N 0.156 121.361 121.223 -0.030 0.000 2.596 81 L HA 0.445 4.785 4.340 0.000 0.000 0.265 81 L C -0.356 176.519 176.870 0.007 0.000 0.962 81 L CA -0.289 54.532 54.840 -0.031 0.000 0.891 81 L CB 1.543 43.525 42.059 -0.129 0.000 1.248 81 L HN 0.141 nan 8.230 nan 0.000 0.410 82 S N 2.454 118.194 115.700 0.065 0.000 2.576 82 S HA 0.512 4.982 4.470 0.000 0.000 0.276 82 S C 0.523 175.222 174.600 0.166 0.000 1.339 82 S CA 0.345 58.594 58.200 0.082 0.000 1.039 82 S CB 1.107 64.345 63.200 0.062 0.000 0.902 82 S HN 0.763 nan 8.310 nan 0.000 0.516 83 E N -1.183 119.090 120.200 0.121 0.000 3.801 83 E HA -0.196 4.155 4.350 0.000 0.000 0.319 83 E C -0.010 176.706 176.600 0.194 0.000 0.784 83 E CA 1.004 57.498 56.400 0.156 0.000 1.183 83 E CB -1.966 27.843 29.700 0.182 0.000 1.601 83 E HN 0.923 nan 8.360 nan 0.000 0.441 84 S N -0.350 115.400 115.700 0.084 0.000 2.672 84 S HA 0.701 5.171 4.470 0.000 0.000 0.276 84 S C 0.204 174.781 174.600 -0.038 0.000 1.207 84 S CA -0.295 57.868 58.200 -0.061 0.000 1.002 84 S CB 2.252 65.299 63.200 -0.255 0.000 0.998 84 S HN 0.613 nan 8.310 nan 0.000 0.542 85 V N -1.207 118.671 119.914 -0.061 0.000 2.735 85 V HA 0.679 4.800 4.120 0.000 0.000 0.310 85 V C -0.662 175.401 176.094 -0.053 0.000 1.061 85 V CA -1.025 61.251 62.300 -0.040 0.000 0.913 85 V CB 1.461 33.271 31.823 -0.022 0.000 1.005 85 V HN 1.075 nan 8.190 nan 0.000 0.428 86 K N 2.236 122.611 120.400 -0.042 0.000 2.183 86 K HA 0.703 5.023 4.320 0.000 0.000 0.274 86 K C -0.666 175.905 176.600 -0.049 0.000 1.009 86 K CA -0.218 56.043 56.287 -0.044 0.000 0.888 86 K CB 1.438 33.916 32.500 -0.035 0.000 1.078 86 K HN 1.002 nan 8.250 nan 0.000 0.459 87 T N 3.906 118.421 114.554 -0.065 0.000 2.861 87 T HA 0.273 4.624 4.350 0.000 0.000 0.287 87 T C -1.224 173.394 174.700 -0.137 0.000 1.003 87 T CA -0.949 61.099 62.100 -0.086 0.000 0.977 87 T CB 1.231 70.047 68.868 -0.086 0.000 0.996 87 T HN 0.558 nan 8.240 nan 0.000 0.448 88 K N 1.355 121.672 120.400 -0.138 0.000 2.240 88 K HA 0.657 4.977 4.320 0.000 0.000 0.271 88 K C -0.885 175.558 176.600 -0.262 0.000 1.018 88 K CA -0.791 55.378 56.287 -0.197 0.000 0.874 88 K CB 1.041 33.467 32.500 -0.123 0.000 1.098 88 K HN 0.241 nan 8.250 nan 0.000 0.458 89 V N 3.067 122.678 119.914 -0.505 0.000 2.406 89 V HA 0.086 4.206 4.120 0.000 0.000 0.272 89 V C 0.095 175.979 176.094 -0.350 0.000 1.043 89 V CA -0.529 61.445 62.300 -0.542 0.000 0.915 89 V CB 1.207 32.290 31.823 -1.233 0.000 0.988 89 V HN 0.867 nan 8.190 nan 0.000 0.466 90 S N 3.365 119.002 115.700 -0.104 0.000 2.580 90 S HA 0.245 4.716 4.470 0.000 0.000 0.274 90 S C 0.545 175.199 174.600 0.090 0.000 1.329 90 S CA -0.462 57.731 58.200 -0.013 0.000 1.036 90 S CB 0.845 64.056 63.200 0.019 0.000 0.919 90 S HN 0.834 nan 8.310 nan 0.000 0.515 91 S N 1.556 117.307 115.700 0.085 0.000 2.563 91 S HA 0.539 5.009 4.470 0.000 0.000 0.284 91 S C 0.695 175.402 174.600 0.178 0.000 1.331 91 S CA 0.000 58.294 58.200 0.155 0.000 1.047 91 S CB 0.573 63.833 63.200 0.098 0.000 0.859 91 S HN 0.999 nan 8.310 nan 0.000 0.514 92 G N 1.126 110.085 108.800 0.264 0.000 2.340 92 G HA2 0.389 4.349 3.960 0.000 0.000 0.299 92 G HA3 0.389 4.349 3.960 0.000 0.000 0.299 92 G C -1.773 173.200 174.900 0.123 0.000 1.291 92 G CA -0.962 44.203 45.100 0.109 0.000 0.841 92 G HN 0.621 nan 8.290 nan 0.000 0.500 93 K N -0.042 120.308 120.400 -0.084 0.000 2.227 93 K HA 0.664 4.984 4.320 0.000 0.000 0.280 93 K C -1.415 175.047 176.600 -0.231 0.000 1.041 93 K CA -0.477 55.776 56.287 -0.055 0.000 0.905 93 K CB 0.650 33.106 32.500 -0.073 0.000 1.068 93 K HN 0.461 nan 8.250 nan 0.000 0.470 94 Y N 1.373 121.653 120.300 -0.034 0.000 2.545 94 Y HA 0.376 4.926 4.550 0.000 0.000 0.348 94 Y C -0.568 175.266 175.900 -0.110 0.000 1.002 94 Y CA -1.158 56.914 58.100 -0.046 0.000 1.039 94 Y CB 2.100 40.546 38.460 -0.024 0.000 1.271 94 Y HN 0.118 nan 8.280 nan 0.000 0.467 95 V N 2.164 122.121 119.914 0.071 0.000 2.370 95 V HA 0.399 4.519 4.120 0.000 0.000 0.279 95 V C -0.397 175.650 176.094 -0.079 0.000 1.029 95 V CA -0.465 61.778 62.300 -0.094 0.000 0.870 95 V CB 1.274 33.045 31.823 -0.086 0.000 0.984 95 V HN 0.819 nan 8.190 nan 0.000 0.451 96 T N 6.013 120.425 114.554 -0.237 0.000 2.797 96 T HA 0.672 5.022 4.350 0.000 0.000 0.279 96 T C -0.698 173.807 174.700 -0.325 0.000 0.991 96 T CA -0.111 61.887 62.100 -0.170 0.000 0.979 96 T CB 0.734 69.526 68.868 -0.127 0.000 0.943 96 T HN 0.272 nan 8.240 nan 0.000 0.444 97 F N 1.361 121.216 119.950 -0.158 0.000 2.492 97 F HA 0.703 5.230 4.527 0.001 0.000 0.327 97 F C 0.740 176.491 175.800 -0.081 0.000 1.079 97 F CA -0.813 57.141 58.000 -0.077 0.000 0.967 97 F CB 2.015 40.972 39.000 -0.073 0.000 1.169 97 F HN 0.428 nan 8.300 nan 0.000 0.472 98 S N 1.348 117.133 115.700 0.143 0.000 2.541 98 S HA 0.928 5.398 4.470 0.000 0.000 0.280 98 S C -1.261 173.376 174.600 0.061 0.000 1.112 98 S CA -0.302 57.910 58.200 0.020 0.000 0.925 98 S CB 1.305 64.456 63.200 -0.082 0.000 1.067 98 S HN 1.012 nan 8.310 nan 0.000 0.479 99 A N 2.535 125.355 122.820 -0.000 0.000 2.606 99 A HA 0.849 5.169 4.320 0.000 0.000 0.293 99 A C -0.940 176.636 177.584 -0.013 0.000 1.082 99 A CA -0.684 51.352 52.037 -0.001 0.000 0.685 99 A CB 1.797 20.828 19.000 0.051 0.000 1.284 99 A HN 0.668 nan 8.150 nan 0.000 0.408 100 T N 0.182 114.762 114.554 0.044 0.000 2.881 100 T HA 0.812 5.162 4.350 0.000 0.000 0.290 100 T C 0.138 174.900 174.700 0.102 0.000 1.000 100 T CA 0.187 62.342 62.100 0.092 0.000 0.978 100 T CB 1.669 70.653 68.868 0.193 0.000 0.997 100 T HN 1.978 nan 8.240 nan 0.000 0.443 101 G N 1.532 110.369 108.800 0.062 0.000 2.348 101 G HA2 0.424 4.384 3.960 0.000 0.000 0.296 101 G HA3 0.424 4.384 3.960 0.000 0.000 0.296 101 G C -1.228 173.691 174.900 0.032 0.000 1.258 101 G CA -0.744 44.388 45.100 0.053 0.000 0.868 101 G HN 0.600 nan 8.290 nan 0.000 0.488 105 Q N 0.944 120.768 119.800 0.039 0.000 2.156 105 Q HA -0.178 4.162 4.340 0.000 0.000 0.211 105 Q C 1.645 177.667 176.000 0.036 0.000 0.995 105 Q CA 2.312 58.137 55.803 0.036 0.000 0.877 105 Q CB -0.076 28.677 28.738 0.026 0.000 0.920 105 Q HN 0.249 nan 8.270 nan 0.000 0.416 106 V N -0.029 119.904 119.914 0.033 0.000 2.407 106 V HA -0.168 3.952 4.120 0.000 0.000 0.248 106 V C 2.165 178.264 176.094 0.009 0.000 1.055 106 V CA 1.804 64.114 62.300 0.016 0.000 1.049 106 V CB -0.053 31.779 31.823 0.015 0.000 0.662 106 V HN 0.414 nan 8.190 nan 0.000 0.455 107 V N -0.166 119.779 119.914 0.051 0.000 2.453 107 V HA -0.159 3.961 4.120 0.000 0.000 0.247 107 V C 2.166 178.366 176.094 0.177 0.000 1.048 107 V CA 2.294 64.639 62.300 0.076 0.000 1.049 107 V CB -0.250 31.673 31.823 0.167 0.000 0.672 107 V HN 0.584 nan 8.190 nan 0.000 0.457 108 I N 0.256 120.926 120.570 0.166 0.000 2.179 108 I HA -0.196 3.974 4.170 0.000 0.000 0.242 108 I C 2.197 178.385 176.117 0.120 0.000 1.088 108 I CA 1.978 63.383 61.300 0.175 0.000 1.357 108 I CB -0.507 37.553 38.000 0.100 0.000 1.051 108 I HN 0.304 nan 8.210 nan 0.000 0.409 109 D N 0.441 120.865 120.400 0.040 0.000 2.224 109 D HA -0.101 4.539 4.640 0.000 0.000 0.205 109 D C 2.001 178.245 176.300 -0.092 0.000 0.965 109 D CA 0.808 54.796 54.000 -0.020 0.000 0.852 109 D CB -0.120 40.658 40.800 -0.036 0.000 0.947 109 D HN 0.146 nan 8.370 nan 0.000 0.494 110 L N -0.634 120.518 121.223 -0.119 0.000 2.083 110 L HA -0.067 4.274 4.340 0.000 0.000 0.209 110 L C 1.804 178.488 176.870 -0.310 0.000 1.083 110 L CA 1.418 56.098 54.840 -0.268 0.000 0.752 110 L CB -0.574 41.326 42.059 -0.266 0.000 0.899 110 L HN 0.085 nan 8.230 nan 0.000 0.433 111 W N -0.117 121.073 121.300 -0.183 0.000 2.374 111 W HA -0.188 4.473 4.660 0.001 0.000 0.288 111 W C 2.391 178.821 176.519 -0.148 0.000 1.218 111 W CA 0.991 58.227 57.345 -0.181 0.000 1.245 111 W CB -0.337 29.048 29.460 -0.125 0.000 1.126 111 W HN 0.230 nan 8.180 nan 0.000 0.545 112 N N 0.282 119.029 118.700 0.077 0.000 2.166 112 N HA -0.165 4.575 4.740 0.000 0.000 0.186 112 N C 1.491 177.004 175.510 0.005 0.000 1.019 112 N CA 1.409 54.483 53.050 0.040 0.000 0.856 112 N CB -0.577 37.898 38.487 -0.020 0.000 0.993 112 N HN 0.222 nan 8.380 nan 0.000 0.426 113 E N 0.743 120.835 120.200 -0.181 0.000 2.077 113 E HA -0.074 4.276 4.350 0.000 0.000 0.193 113 E C 2.196 178.635 176.600 -0.269 0.000 0.989 113 E CA 0.463 56.704 56.400 -0.264 0.000 0.800 113 E CB -0.396 28.952 29.700 -0.587 0.000 0.746 113 E HN 0.127 nan 8.360 nan 0.000 0.452 114 V N 1.450 121.049 119.914 -0.526 0.000 2.287 114 V HA -0.237 3.883 4.120 0.000 0.000 0.248 114 V C 2.166 178.323 176.094 0.105 0.000 1.053 114 V CA 1.906 63.880 62.300 -0.544 0.000 1.027 114 V CB -0.701 30.805 31.823 -0.528 0.000 0.646 114 V HN 0.453 nan 8.190 nan 0.000 0.447 115 W N 1.652 122.948 121.300 -0.006 0.000 2.335 115 W HA -0.239 4.421 4.660 -0.001 0.000 0.311 115 W C 2.188 178.727 176.519 0.033 0.000 1.213 115 W CA 2.264 59.619 57.345 0.017 0.000 1.274 115 W CB -0.685 28.756 29.460 -0.033 0.000 1.148 115 W HN 0.410 nan 8.180 nan 0.000 0.498 116 N N -0.764 118.077 118.700 0.235 0.000 2.149 116 N HA -0.281 4.459 4.740 0.000 0.000 0.188 116 N C 1.790 177.318 175.510 0.031 0.000 1.019 116 N CA 1.761 54.890 53.050 0.132 0.000 0.857 116 N CB -0.833 37.747 38.487 0.155 0.000 0.997 116 N HN 0.115 nan 8.380 nan 0.000 0.426 117 Y N 0.594 120.875 120.300 -0.032 0.000 2.145 117 Y HA -0.152 4.398 4.550 0.001 0.000 0.286 117 Y C 1.568 177.332 175.900 -0.227 0.000 1.145 117 Y CA 1.530 59.578 58.100 -0.088 0.000 1.148 117 Y CB -0.337 38.134 38.460 0.018 0.000 0.981 117 Y HN -0.029 nan 8.280 nan 0.000 0.507 118 F N -0.110 119.751 119.950 -0.149 0.000 2.512 118 F HA 0.220 4.747 4.527 0.000 0.000 0.296 118 F C 1.672 177.225 175.800 -0.412 0.000 1.110 118 F CA 0.334 58.164 58.000 -0.283 0.000 1.446 118 F CB -0.673 38.224 39.000 -0.171 0.000 1.092 118 F HN 0.073 nan 8.300 nan 0.000 0.554 124 P HA 0.072 nan 4.420 nan 0.000 0.225 124 P C -0.009 176.933 177.300 -0.596 0.000 1.148 124 P CA 1.371 64.197 63.100 -0.457 0.000 0.779 124 P CB -0.049 31.339 31.700 -0.519 0.000 0.780 125 H N -1.085 117.947 119.070 -0.064 0.000 2.821 125 H HA 0.403 4.959 4.556 0.000 0.000 0.373 125 H C 0.114 175.537 175.328 0.158 0.000 1.165 125 H CA -0.651 55.437 56.048 0.067 0.000 1.154 125 H CB 1.784 31.641 29.762 0.159 0.000 1.765 125 H HN -0.219 nan 8.280 nan 0.000 0.549 126 K N 1.928 122.506 120.400 0.297 0.000 2.270 126 K HA 0.391 4.711 4.320 0.000 0.000 0.255 126 K C 0.236 176.887 176.600 0.084 0.000 0.936 126 K CA -0.768 55.634 56.287 0.193 0.000 0.809 126 K CB 2.328 34.887 32.500 0.098 0.000 1.131 126 K HN 0.487 nan 8.250 nan 0.000 0.427 127 R N 0.617 121.023 120.500 -0.156 0.000 2.543 127 R HA 0.148 4.488 4.340 0.000 0.000 0.277 127 R C 0.979 177.032 176.300 -0.412 0.000 1.074 127 R CA 0.087 55.861 56.100 -0.542 0.000 1.076 127 R CB 0.607 30.192 30.300 -1.191 0.000 0.993 127 R HN 0.780 nan 8.270 nan 0.000 0.459 128 A N 2.854 125.457 122.820 -0.362 0.000 2.081 128 A HA -0.020 4.300 4.320 0.000 0.000 0.214 128 A C -0.104 177.430 177.584 -0.084 0.000 1.158 128 A CA 0.147 52.086 52.037 -0.164 0.000 0.724 128 A CB -0.180 18.741 19.000 -0.131 0.000 0.826 128 A HN 0.876 nan 8.150 nan 0.000 0.463 129 Y N 0.530 120.700 120.300 -0.217 0.000 3.168 129 Y HA -0.282 4.269 4.550 0.001 0.000 0.207 129 Y C 1.575 177.499 175.900 0.039 0.000 1.280 129 Y CA 0.651 58.528 58.100 -0.370 0.000 1.235 129 Y CB -2.558 35.625 38.460 -0.462 0.000 1.370 129 Y HN 0.551 nan 8.280 nan 0.000 0.537 130 T N -5.511 109.164 114.554 0.202 0.000 3.610 130 T HA 0.368 4.719 4.350 0.000 0.000 0.209 130 T C 0.543 175.446 174.700 0.338 0.000 0.889 130 T CA 0.709 62.951 62.100 0.238 0.000 1.469 130 T CB 0.595 69.527 68.868 0.107 0.000 1.557 130 T HN 0.106 nan 8.240 nan 0.000 0.431 131 T N 2.750 117.477 114.554 0.289 0.000 2.937 131 T HA 0.554 4.905 4.350 0.000 0.000 0.297 131 T C -1.722 173.265 174.700 0.479 0.000 0.991 131 T CA -0.756 61.564 62.100 0.365 0.000 0.990 131 T CB 1.711 70.731 68.868 0.254 0.000 0.991 131 T HN 0.307 nan 8.240 nan 0.000 0.440 132 D N 2.374 123.096 120.400 0.537 0.000 2.272 132 D HA 0.722 5.362 4.640 0.000 0.000 0.247 132 D C -0.528 176.166 176.300 0.658 0.000 0.990 132 D CA -0.337 53.964 54.000 0.501 0.000 0.931 132 D CB 1.914 42.964 40.800 0.416 0.000 1.195 132 D HN 0.533 nan 8.370 nan 0.000 0.477 133 F N -2.058 118.148 119.950 0.427 0.000 2.628 133 F HA 0.457 4.984 4.527 0.000 0.000 0.309 133 F C -0.643 175.383 175.800 0.376 0.000 1.108 133 F CA -1.133 57.153 58.000 0.478 0.000 0.971 133 F CB 1.012 40.269 39.000 0.429 0.000 1.279 133 F HN -0.016 nan 8.300 nan 0.000 0.441 134 E N 2.133 122.710 120.200 0.628 0.000 2.283 134 E HA 0.232 4.582 4.350 0.000 0.000 0.278 134 E C -1.817 175.032 176.600 0.416 0.000 1.027 134 E CA -0.678 55.885 56.400 0.272 0.000 0.843 134 E CB 1.398 31.222 29.700 0.207 0.000 1.062 134 E HN 0.588 nan 8.360 nan 0.000 0.401 135 Y N 3.030 123.334 120.300 0.007 0.000 2.326 135 Y HA 0.249 4.799 4.550 0.000 0.000 0.331 135 Y C -1.567 174.138 175.900 -0.326 0.000 0.962 135 Y CA -1.653 56.413 58.100 -0.057 0.000 1.167 135 Y CB 0.387 38.934 38.460 0.146 0.000 1.148 135 Y HN 0.464 nan 8.280 nan 0.000 0.463 136 Y N 6.873 126.975 120.300 -0.330 0.000 2.636 136 Y HA 0.205 4.755 4.550 -0.000 0.000 0.334 136 Y C 1.678 177.170 175.900 -0.680 0.000 1.286 136 Y CA -0.106 57.755 58.100 -0.398 0.000 1.688 136 Y CB 0.502 38.829 38.460 -0.223 0.000 1.662 136 Y HN 0.700 nan 8.280 nan 0.000 0.465 137 K N 1.069 120.911 120.400 -0.931 0.000 2.063 137 K HA -0.119 4.201 4.320 0.000 0.000 0.208 137 K C 0.580 176.973 176.600 -0.345 0.000 1.048 137 K CA 1.422 57.139 56.287 -0.949 0.000 0.928 137 K CB 0.211 32.309 32.500 -0.670 0.000 0.713 137 K HN 0.596 nan 8.250 nan 0.000 0.442 138 S N -3.001 112.574 115.700 -0.209 0.000 2.776 138 S HA 0.536 5.006 4.470 0.000 0.000 0.292 138 S C 0.658 175.227 174.600 -0.051 0.000 1.187 138 S CA -0.463 57.681 58.200 -0.093 0.000 0.834 138 S CB 1.099 64.261 63.200 -0.064 0.000 1.199 138 S HN 0.069 nan 8.310 nan 0.000 0.514 139 A N 0.925 123.726 122.820 -0.031 0.000 2.024 139 A HA -0.022 4.298 4.320 0.000 0.000 0.220 139 A C 1.504 179.080 177.584 -0.014 0.000 1.164 139 A CA 1.610 53.632 52.037 -0.024 0.000 0.643 139 A CB -0.915 18.071 19.000 -0.023 0.000 0.806 139 A HN 0.771 nan 8.150 nan 0.000 0.451 140 N N -1.769 116.924 118.700 -0.012 0.000 2.166 140 N HA 0.051 4.792 4.740 0.000 0.000 0.213 140 N C -0.665 174.843 175.510 -0.002 0.000 1.222 140 N CA 0.257 53.308 53.050 0.001 0.000 0.900 140 N CB 0.931 39.424 38.487 0.010 0.000 1.055 140 N HN 0.231 nan 8.380 nan 0.000 0.515 141 T N 1.040 115.573 114.554 -0.034 0.000 2.792 141 T HA 0.415 4.765 4.350 0.000 0.000 0.280 141 T C -0.639 173.975 174.700 -0.143 0.000 0.990 141 T CA -0.399 61.663 62.100 -0.064 0.000 0.960 141 T CB 2.782 71.611 68.868 -0.065 0.000 0.939 141 T HN -0.231 nan 8.240 nan 0.000 0.439 142 V N 3.243 123.063 119.914 -0.157 0.000 2.735 142 V HA 0.586 4.706 4.120 0.000 0.000 0.310 142 V C -1.122 174.840 176.094 -0.221 0.000 1.061 142 V CA -0.722 61.411 62.300 -0.278 0.000 0.913 142 V CB 2.037 33.672 31.823 -0.313 0.000 1.005 142 V HN 0.928 nan 8.190 nan 0.000 0.428 143 E N 5.561 125.627 120.200 -0.222 0.000 2.207 143 E HA 0.592 4.942 4.350 0.000 0.000 0.270 143 E C -1.226 175.275 176.600 -0.164 0.000 0.927 143 E CA -0.654 55.677 56.400 -0.115 0.000 0.799 143 E CB 2.750 32.457 29.700 0.012 0.000 1.172 143 E HN 0.592 nan 8.360 nan 0.000 0.404 144 I N 1.670 122.118 120.570 -0.204 0.000 2.418 144 I HA 0.218 4.388 4.170 0.000 0.000 0.287 144 I C -0.592 175.372 176.117 -0.256 0.000 1.008 144 I CA -0.495 60.597 61.300 -0.347 0.000 1.104 144 I CB 1.872 39.443 38.000 -0.715 0.000 1.264 144 I HN 0.314 nan 8.210 nan 0.000 0.438 145 S N 6.906 122.322 115.700 -0.474 0.000 2.474 145 S HA 0.555 5.025 4.470 0.000 0.000 0.321 145 S C -0.305 174.198 174.600 -0.161 0.000 1.080 145 S CA -0.521 57.405 58.200 -0.456 0.000 1.106 145 S CB 0.908 63.398 63.200 -1.183 0.000 0.984 145 S HN 0.269 nan 8.310 nan 0.000 0.464 146 I N 3.008 123.651 120.570 0.123 0.000 2.339 146 I HA 0.375 4.546 4.170 0.000 0.000 0.290 146 I C 0.664 176.844 176.117 0.105 0.000 0.994 146 I CA -0.920 60.451 61.300 0.118 0.000 1.191 146 I CB 0.779 38.842 38.000 0.105 0.000 1.343 146 I HN 0.626 nan 8.210 nan 0.000 0.458 147 A N 7.227 130.013 122.820 -0.057 0.000 2.492 147 A HA 0.470 4.790 4.320 0.000 0.000 0.254 147 A C 0.117 177.533 177.584 -0.280 0.000 1.091 147 A CA -0.193 51.587 52.037 -0.427 0.000 0.768 147 A CB 0.190 18.985 19.000 -0.342 0.000 1.028 147 A HN 0.666 nan 8.150 nan 0.000 0.498 148 V N 1.245 121.008 119.914 -0.252 0.000 2.864 148 V HA 0.706 4.826 4.120 0.000 0.000 0.314 148 V C 0.108 176.147 176.094 -0.091 0.000 1.073 148 V CA -1.283 60.953 62.300 -0.107 0.000 0.956 148 V CB 1.469 33.294 31.823 0.003 0.000 1.023 148 V HN 0.996 nan 8.190 nan 0.000 0.435 149 R N 0.000 120.487 120.500 -0.021 0.000 2.786 149 R HA 0.000 4.340 4.340 0.000 0.000 0.208 149 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 149 R CB 0.000 30.311 30.300 0.018 0.000 0.687 149 R HN 0.000 nan 8.270 nan 0.000 0.535