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 1n0f_1_D DATA FIRST_RESID 26 DATA SEQUENCE MLLGTFNITL DAKNRISLPA KLRAFFEGSI VINRGFENCL EVRKPQDFQK DATA SEQUENCE YFEQFNSFPS TQKDTRTLKR LIFANANFVD VDTAGRVLIP NNLINDAKLD DATA SEQUENCE KEIVLIGQFD HLEIWDKKLY EDYLANSESL ETVAERM 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 26 M HA 0.000 nan 4.480 nan 0.000 0.227 26 M C 0.000 176.028 176.300 -0.453 0.000 1.140 26 M CA 0.000 55.046 55.300 -0.424 0.000 0.988 26 M CB 0.000 32.225 32.600 -0.625 0.000 1.302 27 L N 4.125 124.928 121.223 -0.699 0.000 2.276 27 L HA 0.785 5.125 4.340 0.000 0.000 0.286 27 L C -1.114 175.611 176.870 -0.242 0.000 1.024 27 L CA -0.416 54.105 54.840 -0.531 0.000 0.826 27 L CB 1.262 42.884 42.059 -0.730 0.000 1.211 27 L HN 0.664 nan 8.230 nan 0.000 0.422 28 L N 2.462 123.638 121.223 -0.077 0.000 2.359 28 L HA 0.949 5.289 4.340 0.000 0.000 0.256 28 L C 0.266 177.214 176.870 0.129 0.000 1.026 28 L CA -0.876 53.981 54.840 0.029 0.000 0.828 28 L CB 2.180 44.260 42.059 0.034 0.000 1.406 28 L HN 0.696 nan 8.230 nan 0.000 0.413 29 G N 0.322 109.158 108.800 0.059 0.000 2.663 29 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 29 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 29 G C -0.849 173.994 174.900 -0.096 0.000 1.288 29 G CA -0.716 44.343 45.100 -0.068 0.000 0.836 29 G HN 0.559 nan 8.290 nan 0.000 0.584 30 T N 0.566 114.882 114.554 -0.398 0.000 2.855 30 T HA 0.743 5.093 4.350 0.000 0.000 0.281 30 T C -0.713 173.625 174.700 -0.603 0.000 1.007 30 T CA -0.062 61.881 62.100 -0.262 0.000 1.009 30 T CB 1.040 69.827 68.868 -0.134 0.000 0.983 30 T HN 0.570 nan 8.240 nan 0.000 0.455 31 F N 1.567 121.494 119.950 -0.038 0.000 2.578 31 F HA 0.436 4.963 4.527 0.000 0.000 0.311 31 F C 0.370 176.159 175.800 -0.019 0.000 1.094 31 F CA -1.120 56.868 58.000 -0.020 0.000 0.923 31 F CB 1.772 40.763 39.000 -0.016 0.000 1.230 31 F HN 0.318 nan 8.300 nan 0.000 0.450 32 N N 4.515 123.305 118.700 0.149 0.000 2.444 32 N HA 0.600 5.340 4.740 0.000 0.000 0.262 32 N C -0.995 174.573 175.510 0.097 0.000 0.974 32 N CA -0.149 52.959 53.050 0.096 0.000 0.933 32 N CB 1.759 40.282 38.487 0.060 0.000 1.137 32 N HN 0.675 nan 8.380 nan 0.000 0.498 33 I N -1.759 118.858 120.570 0.079 0.000 3.322 33 I HA 0.627 4.798 4.170 0.000 0.000 0.313 33 I C -0.532 175.610 176.117 0.042 0.000 1.129 33 I CA -0.681 60.653 61.300 0.057 0.000 0.963 33 I CB 2.332 40.358 38.000 0.043 0.000 1.273 33 I HN 0.011 nan 8.210 nan 0.000 0.473 34 T N 2.810 117.382 114.554 0.029 0.000 2.841 34 T HA 0.418 4.768 4.350 0.000 0.000 0.283 34 T C -0.489 174.219 174.700 0.013 0.000 1.000 34 T CA -0.473 61.641 62.100 0.023 0.000 0.977 34 T CB 1.700 70.581 68.868 0.021 0.000 0.979 34 T HN 0.437 nan 8.240 nan 0.000 0.446 35 L N 4.640 125.870 121.223 0.012 0.000 2.418 35 L HA 0.223 4.564 4.340 0.000 0.000 0.274 35 L C 0.351 177.222 176.870 0.001 0.000 1.135 35 L CA -0.406 54.435 54.840 0.002 0.000 0.870 35 L CB 0.344 42.404 42.059 0.003 0.000 1.154 35 L HN 0.786 nan 8.230 nan 0.000 0.462 36 D N 3.590 123.988 120.400 -0.004 0.000 2.398 36 D HA 0.089 4.729 4.640 0.000 0.000 0.247 36 D C 0.923 177.221 176.300 -0.004 0.000 1.227 36 D CA -0.020 53.978 54.000 -0.003 0.000 0.980 36 D CB 1.096 41.894 40.800 -0.005 0.000 1.106 36 D HN 0.482 nan 8.370 nan 0.000 0.493 37 A N 0.245 123.064 122.820 -0.003 0.000 2.076 37 A HA -0.203 4.117 4.320 0.000 0.000 0.220 37 A C 1.632 179.212 177.584 -0.007 0.000 1.160 37 A CA 1.327 53.362 52.037 -0.004 0.000 0.653 37 A CB -0.614 18.385 19.000 -0.002 0.000 0.801 37 A HN 0.600 nan 8.150 nan 0.000 0.455 38 K N -0.855 119.540 120.400 -0.009 0.000 2.446 38 K HA 0.201 4.521 4.320 0.000 0.000 0.203 38 K C -0.106 176.485 176.600 -0.015 0.000 1.027 38 K CA 0.131 56.411 56.287 -0.012 0.000 1.166 38 K CB -0.176 32.317 32.500 -0.012 0.000 0.869 38 K HN 0.598 nan 8.250 nan 0.000 0.504 39 N N 1.184 119.875 118.700 -0.015 0.000 2.776 39 N HA -0.195 4.545 4.740 0.000 0.000 0.250 39 N C -0.860 174.634 175.510 -0.026 0.000 1.112 39 N CA 0.267 53.305 53.050 -0.020 0.000 0.733 39 N CB -0.432 38.042 38.487 -0.022 0.000 1.097 39 N HN 0.194 nan 8.380 nan 0.000 0.558 40 R N 0.269 120.755 120.500 -0.023 0.000 2.674 40 R HA 0.751 5.091 4.340 0.000 0.000 0.266 40 R C -0.163 176.119 176.300 -0.029 0.000 1.016 40 R CA -0.333 55.749 56.100 -0.030 0.000 1.062 40 R CB 1.594 31.877 30.300 -0.027 0.000 1.142 40 R HN 0.087 nan 8.270 nan 0.000 0.517 41 I N -0.001 120.545 120.570 -0.040 0.000 2.582 41 I HA 0.248 4.418 4.170 0.000 0.000 0.292 41 I C -0.740 175.348 176.117 -0.047 0.000 1.066 41 I CA -0.518 60.758 61.300 -0.041 0.000 1.053 41 I CB 2.531 40.500 38.000 -0.053 0.000 1.241 41 I HN 0.538 nan 8.210 nan 0.000 0.421 42 S N 6.464 122.141 115.700 -0.037 0.000 2.438 42 S HA 0.496 4.966 4.470 0.000 0.000 0.293 42 S C -0.217 174.350 174.600 -0.056 0.000 1.141 42 S CA -0.590 57.588 58.200 -0.038 0.000 1.080 42 S CB 0.741 63.929 63.200 -0.020 0.000 0.978 42 S HN 0.326 nan 8.310 nan 0.000 0.479 43 L N 4.827 126.010 121.223 -0.066 0.000 2.455 43 L HA 0.177 4.517 4.340 0.000 0.000 0.272 43 L C -1.585 175.230 176.870 -0.091 0.000 1.174 43 L CA -1.607 53.180 54.840 -0.089 0.000 0.869 43 L CB 0.298 42.325 42.059 -0.052 0.000 1.130 43 L HN 0.436 nan 8.230 nan 0.000 0.474 44 P HA -0.209 nan 4.420 nan 0.000 0.260 44 P C 0.923 178.170 177.300 -0.090 0.000 1.264 44 P CA 1.085 64.077 63.100 -0.181 0.000 0.748 44 P CB 0.166 31.542 31.700 -0.540 0.000 1.025 45 A N -1.754 121.038 122.820 -0.046 0.000 1.691 45 A HA -0.448 3.872 4.320 0.000 0.000 0.227 45 A C 1.968 179.553 177.584 0.002 0.000 0.423 45 A CA 2.209 54.244 52.037 -0.003 0.000 1.102 45 A CB -2.109 16.899 19.000 0.014 0.000 1.455 45 A HN 0.288 nan 8.150 nan 0.000 0.714 46 K N -1.212 119.185 120.400 -0.006 0.000 1.991 46 K HA -0.074 4.247 4.320 0.000 0.000 0.212 46 K C 1.858 178.445 176.600 -0.021 0.000 1.049 46 K CA 1.757 58.054 56.287 0.018 0.000 0.932 46 K CB -0.329 32.223 32.500 0.086 0.000 0.717 46 K HN 0.464 nan 8.250 nan 0.000 0.441 47 L N 1.140 122.294 121.223 -0.115 0.000 2.046 47 L HA -0.133 4.207 4.340 0.000 0.000 0.208 47 L C 2.359 179.294 176.870 0.109 0.000 1.077 47 L CA 1.493 56.288 54.840 -0.075 0.000 0.747 47 L CB -0.863 41.083 42.059 -0.189 0.000 0.896 47 L HN 0.181 nan 8.230 nan 0.000 0.432 48 R N -0.205 120.353 120.500 0.098 0.000 2.154 48 R HA -0.267 4.073 4.340 0.000 0.000 0.248 48 R C 2.162 178.560 176.300 0.164 0.000 1.155 48 R CA 1.490 57.690 56.100 0.166 0.000 0.979 48 R CB -0.193 30.152 30.300 0.075 0.000 0.869 48 R HN 0.381 nan 8.270 nan 0.000 0.452 49 A N 0.798 123.673 122.820 0.092 0.000 1.859 49 A HA -0.252 4.068 4.320 0.000 0.000 0.217 49 A C 1.997 179.600 177.584 0.032 0.000 1.198 49 A CA 1.636 53.704 52.037 0.052 0.000 0.629 49 A CB -1.076 17.942 19.000 0.031 0.000 0.830 49 A HN 0.551 nan 8.150 nan 0.000 0.446 50 F N -0.261 119.581 119.950 -0.180 0.000 2.085 50 F HA -0.167 4.360 4.527 0.000 0.000 0.299 50 F C 0.251 175.827 175.800 -0.373 0.000 1.096 50 F CA 1.112 58.893 58.000 -0.364 0.000 1.227 50 F CB -0.268 38.347 39.000 -0.643 0.000 0.983 50 F HN 0.118 nan 8.300 nan 0.000 0.482 51 F N 1.438 121.508 119.950 0.201 0.000 2.420 51 F HA 0.258 4.785 4.527 0.000 0.000 0.352 51 F C 0.858 176.669 175.800 0.018 0.000 1.108 51 F CA -0.807 57.259 58.000 0.110 0.000 1.162 51 F CB 0.537 39.626 39.000 0.148 0.000 1.118 51 F HN -0.029 nan 8.300 nan 0.000 0.510 52 E N 1.744 122.044 120.200 0.165 0.000 3.994 52 E HA 0.147 4.497 4.350 0.000 0.000 0.569 52 E C 1.816 178.481 176.600 0.108 0.000 0.320 52 E CA 0.350 56.805 56.400 0.091 0.000 3.540 52 E CB -0.211 29.516 29.700 0.045 0.000 2.366 52 E HN 0.765 nan 8.360 nan 0.000 0.353 53 G N -0.403 108.443 108.800 0.077 0.000 2.484 53 G HA2 -0.068 3.892 3.960 0.000 0.000 0.218 53 G HA3 -0.068 3.892 3.960 0.000 0.000 0.218 53 G C 0.282 175.223 174.900 0.068 0.000 1.130 53 G CA 0.867 46.005 45.100 0.062 0.000 0.784 53 G HN 0.312 nan 8.290 nan 0.000 0.543 54 S N -0.870 114.889 115.700 0.099 0.000 2.607 54 S HA 0.711 5.181 4.470 0.000 0.000 0.273 54 S C -0.971 173.696 174.600 0.111 0.000 1.148 54 S CA -0.805 57.456 58.200 0.101 0.000 0.833 54 S CB 2.222 65.510 63.200 0.145 0.000 1.130 54 S HN 0.684 nan 8.310 nan 0.000 0.470 55 I N -1.665 118.926 120.570 0.035 0.000 3.174 55 I HA 0.890 5.060 4.170 0.000 0.000 0.313 55 I C -1.286 174.726 176.117 -0.176 0.000 1.155 55 I CA -1.275 60.003 61.300 -0.037 0.000 0.977 55 I CB 1.569 39.457 38.000 -0.186 0.000 1.248 55 I HN 0.477 nan 8.210 nan 0.000 0.453 56 V N 3.299 123.034 119.914 -0.300 0.000 2.459 56 V HA 0.424 4.544 4.120 0.000 0.000 0.295 56 V C 0.580 176.442 176.094 -0.386 0.000 1.029 56 V CA -0.132 61.801 62.300 -0.611 0.000 0.874 56 V CB 1.320 32.485 31.823 -1.095 0.000 0.985 56 V HN 0.906 nan 8.190 nan 0.000 0.438 57 I N 4.071 124.435 120.570 -0.344 0.000 2.899 57 I HA 0.185 4.355 4.170 0.000 0.000 0.257 57 I C 0.945 176.954 176.117 -0.179 0.000 1.115 57 I CA 0.773 61.943 61.300 -0.217 0.000 1.451 57 I CB 0.276 38.172 38.000 -0.174 0.000 1.251 57 I HN 1.117 nan 8.210 nan 0.000 0.456 58 N N 1.759 120.348 118.700 -0.185 0.000 4.477 58 N HA -0.335 4.405 4.740 0.000 0.000 0.335 58 N C -0.170 175.248 175.510 -0.153 0.000 1.535 58 N CA 0.938 53.906 53.050 -0.138 0.000 3.056 58 N CB -0.376 38.081 38.487 -0.049 0.000 0.348 58 N HN 0.508 nan 8.380 nan 0.000 0.884 59 R N 1.590 121.979 120.500 -0.186 0.000 2.308 59 R HA 0.609 4.949 4.340 0.000 0.000 0.305 59 R C 0.703 176.811 176.300 -0.320 0.000 1.053 59 R CA -0.171 55.788 56.100 -0.235 0.000 0.957 59 R CB 0.628 30.794 30.300 -0.224 0.000 1.022 59 R HN 0.724 nan 8.270 nan 0.000 0.461 60 G N 2.496 111.093 108.800 -0.338 0.000 2.531 60 G HA2 0.370 4.330 3.960 0.000 0.000 0.281 60 G HA3 0.370 4.330 3.960 0.000 0.000 0.281 60 G C -1.059 173.534 174.900 -0.511 0.000 1.382 60 G CA -0.958 43.899 45.100 -0.405 0.000 1.045 60 G HN 0.463 nan 8.290 nan 0.000 0.533 61 F N -1.058 118.822 119.950 -0.117 0.000 2.397 61 F HA 0.472 4.999 4.527 0.000 0.000 0.331 61 F C 0.786 176.476 175.800 -0.183 0.000 1.090 61 F CA -0.174 57.773 58.000 -0.088 0.000 1.065 61 F CB 1.678 40.684 39.000 0.009 0.000 1.184 61 F HN 0.554 nan 8.300 nan 0.000 0.499 62 E N 1.014 121.251 120.200 0.062 0.000 2.868 62 E HA -0.266 4.084 4.350 0.000 0.000 0.278 62 E C -0.780 175.651 176.600 -0.282 0.000 1.009 62 E CA 0.682 57.066 56.400 -0.027 0.000 0.856 62 E CB -1.704 28.021 29.700 0.042 0.000 1.428 62 E HN 0.667 nan 8.360 nan 0.000 0.423 63 N N -2.462 116.064 118.700 -0.291 0.000 2.771 63 N HA -0.226 4.514 4.740 0.000 0.000 0.249 63 N C 0.427 175.577 175.510 -0.600 0.000 1.069 63 N CA 1.143 53.992 53.050 -0.336 0.000 0.688 63 N CB -2.020 36.361 38.487 -0.177 0.000 0.928 63 N HN 0.609 nan 8.380 nan 0.000 0.551 64 C N -2.557 116.315 119.300 -0.713 0.000 3.757 64 C HA 0.569 5.029 4.460 0.000 0.000 0.358 64 C C 0.502 175.187 174.990 -0.508 0.000 1.484 64 C CA -0.369 58.092 59.018 -0.927 0.000 1.862 64 C CB -0.346 26.407 27.740 -1.646 0.000 2.654 64 C HN 0.439 nan 8.230 nan 0.000 0.699 65 L N 1.777 122.795 121.223 -0.342 0.000 2.149 65 L HA -0.101 4.239 4.340 0.000 0.000 0.464 65 L C -0.395 176.385 176.870 -0.150 0.000 1.003 65 L CA 1.205 55.912 54.840 -0.222 0.000 1.247 65 L CB -0.981 40.967 42.059 -0.184 0.000 1.117 65 L HN 0.643 nan 8.230 nan 0.000 0.567 66 E N 2.084 122.224 120.200 -0.101 0.000 2.207 66 E HA 0.830 5.180 4.350 0.000 0.000 0.270 66 E C -0.888 175.711 176.600 -0.002 0.000 0.927 66 E CA -1.038 55.366 56.400 0.006 0.000 0.799 66 E CB 2.601 32.258 29.700 -0.071 0.000 1.172 66 E HN 0.269 nan 8.360 nan 0.000 0.404 67 V N 2.427 122.382 119.914 0.068 0.000 2.656 67 V HA 0.540 4.660 4.120 0.000 0.000 0.307 67 V C -0.327 175.881 176.094 0.190 0.000 1.051 67 V CA -0.665 61.638 62.300 0.006 0.000 0.893 67 V CB 1.735 33.472 31.823 -0.144 0.000 0.999 67 V HN 0.611 nan 8.190 nan 0.000 0.426 68 R N 2.406 123.031 120.500 0.209 0.000 2.739 68 R HA 0.515 4.855 4.340 0.000 0.000 0.271 68 R C -1.141 175.426 176.300 0.444 0.000 1.010 68 R CA -1.117 55.238 56.100 0.426 0.000 0.897 68 R CB 2.686 33.208 30.300 0.370 0.000 1.236 68 R HN 0.571 nan 8.270 nan 0.000 0.466 69 K N 1.432 122.158 120.400 0.544 0.000 2.258 69 K HA 0.100 4.420 4.320 0.000 0.000 0.264 69 K C -1.826 174.934 176.600 0.267 0.000 1.007 69 K CA -1.413 55.100 56.287 0.376 0.000 0.941 69 K CB 0.619 33.243 32.500 0.207 0.000 0.966 69 K HN 0.184 nan 8.250 nan 0.000 0.480 70 P HA -0.187 nan 4.420 nan 0.000 0.215 70 P C 0.754 178.203 177.300 0.248 0.000 1.153 70 P CA 1.362 64.582 63.100 0.199 0.000 0.853 70 P CB 0.274 32.123 31.700 0.248 0.000 0.788 71 Q N -0.445 119.471 119.800 0.194 0.000 2.096 71 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 71 Q C 1.822 177.939 176.000 0.195 0.000 0.982 71 Q CA 1.705 57.608 55.803 0.166 0.000 0.850 71 Q CB -1.014 27.787 28.738 0.104 0.000 0.901 71 Q HN 0.338 nan 8.270 nan 0.000 0.422 72 D N -0.589 119.945 120.400 0.223 0.000 2.183 72 D HA -0.119 4.521 4.640 0.000 0.000 0.203 72 D C 1.537 178.005 176.300 0.281 0.000 0.969 72 D CA 0.605 54.753 54.000 0.247 0.000 0.842 72 D CB -0.245 40.727 40.800 0.288 0.000 0.957 72 D HN 0.168 nan 8.370 nan 0.000 0.484 73 F N 1.885 121.954 119.950 0.198 0.000 2.134 73 F HA -0.229 4.298 4.527 0.000 0.000 0.299 73 F C 2.509 178.496 175.800 0.312 0.000 1.097 73 F CA 1.428 59.572 58.000 0.239 0.000 1.264 73 F CB -0.189 38.872 39.000 0.101 0.000 1.001 73 F HN -0.162 nan 8.300 nan 0.000 0.479 74 Q N 0.899 120.859 119.800 0.267 0.000 2.061 74 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 74 Q C 2.063 178.177 176.000 0.190 0.000 0.984 74 Q CA 2.223 58.151 55.803 0.207 0.000 0.846 74 Q CB -0.367 28.489 28.738 0.197 0.000 0.902 74 Q HN 0.401 nan 8.270 nan 0.000 0.421 75 K N -1.087 119.419 120.400 0.176 0.000 2.148 75 K HA -0.153 4.167 4.320 0.000 0.000 0.204 75 K C 2.058 178.752 176.600 0.156 0.000 1.050 75 K CA 1.100 57.475 56.287 0.148 0.000 0.942 75 K CB -0.322 32.261 32.500 0.138 0.000 0.724 75 K HN 0.294 nan 8.250 nan 0.000 0.446 76 Y N 0.951 121.269 120.300 0.030 0.000 2.145 76 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 76 Y C 1.974 177.924 175.900 0.083 0.000 1.145 76 Y CA 1.365 59.472 58.100 0.012 0.000 1.148 76 Y CB -0.654 37.795 38.460 -0.018 0.000 0.981 76 Y HN 0.042 nan 8.280 nan 0.000 0.507 77 F N 1.502 121.417 119.950 -0.058 0.000 2.091 77 F HA -0.248 4.279 4.527 0.000 0.000 0.299 77 F C 2.124 177.937 175.800 0.022 0.000 1.103 77 F CA 2.435 60.426 58.000 -0.015 0.000 1.228 77 F CB -0.660 38.213 39.000 -0.213 0.000 0.984 77 F HN 0.193 nan 8.300 nan 0.000 0.477 78 E N -0.219 119.875 120.200 -0.178 0.000 2.171 78 E HA -0.295 4.055 4.350 0.000 0.000 0.197 78 E C 2.053 178.446 176.600 -0.344 0.000 0.997 78 E CA 1.548 57.789 56.400 -0.266 0.000 0.810 78 E CB -0.342 29.333 29.700 -0.042 0.000 0.738 78 E HN 0.644 nan 8.360 nan 0.000 0.467 79 Q N -0.786 118.819 119.800 -0.325 0.000 2.439 79 Q HA -0.131 4.209 4.340 0.000 0.000 0.211 79 Q C 1.241 176.881 176.000 -0.601 0.000 0.978 79 Q CA 0.709 56.257 55.803 -0.425 0.000 0.897 79 Q CB 0.052 28.550 28.738 -0.400 0.000 0.956 79 Q HN 0.285 nan 8.270 nan 0.000 0.483 80 F N 0.000 119.702 119.950 -0.415 0.000 2.343 80 F HA 0.049 4.576 4.527 0.000 0.000 0.286 80 F C 1.782 177.445 175.800 -0.229 0.000 1.057 80 F CA 0.275 58.176 58.000 -0.164 0.000 1.365 80 F CB -0.148 38.740 39.000 -0.186 0.000 1.114 80 F HN -0.038 nan 8.300 nan 0.000 0.545 81 N N 0.102 118.600 118.700 -0.338 0.000 2.503 81 N HA -0.165 4.575 4.740 0.000 0.000 0.189 81 N C 1.564 176.987 175.510 -0.146 0.000 1.048 81 N CA 1.242 54.154 53.050 -0.230 0.000 0.905 81 N CB -0.340 37.979 38.487 -0.281 0.000 0.951 81 N HN 0.193 nan 8.380 nan 0.000 0.446 82 S N -1.321 114.218 115.700 -0.267 0.000 2.650 82 S HA 0.113 4.584 4.470 0.000 0.000 0.219 82 S C 0.045 174.438 174.600 -0.344 0.000 0.960 82 S CA -0.287 57.724 58.200 -0.315 0.000 0.925 82 S CB -0.379 62.566 63.200 -0.427 0.000 0.775 82 S HN 0.004 nan 8.310 nan 0.000 0.525 83 F N 1.931 121.857 119.950 -0.038 0.000 2.436 83 F HA 0.489 5.016 4.527 0.000 0.000 0.340 83 F C -1.233 174.574 175.800 0.011 0.000 1.113 83 F CA -2.337 55.665 58.000 0.004 0.000 1.022 83 F CB 0.966 40.006 39.000 0.066 0.000 1.128 83 F HN -0.069 nan 8.300 nan 0.000 0.466 84 P HA -0.391 nan 4.420 nan 0.000 0.218 84 P C 1.211 178.573 177.300 0.104 0.000 1.018 84 P CA 3.416 66.592 63.100 0.128 0.000 1.016 84 P CB 0.139 31.909 31.700 0.116 0.000 0.748 85 S N -4.840 110.925 115.700 0.108 0.000 1.860 85 S HA -0.217 4.253 4.470 0.000 0.000 0.241 85 S C 1.364 176.000 174.600 0.060 0.000 1.007 85 S CA 1.790 60.042 58.200 0.085 0.000 1.412 85 S CB -2.643 60.607 63.200 0.084 0.000 1.757 85 S HN 0.565 nan 8.310 nan 0.000 0.547 86 T N -0.397 114.189 114.554 0.054 0.000 3.081 86 T HA 0.258 4.608 4.350 0.000 0.000 0.255 86 T C 0.497 175.218 174.700 0.036 0.000 1.113 86 T CA 0.269 62.393 62.100 0.040 0.000 1.082 86 T CB 0.005 68.894 68.868 0.035 0.000 0.939 86 T HN 0.327 nan 8.240 nan 0.000 0.506 87 Q N 1.662 121.487 119.800 0.042 0.000 2.279 87 Q HA 0.283 4.623 4.340 0.000 0.000 0.256 87 Q C 1.066 177.078 176.000 0.020 0.000 0.937 87 Q CA -0.151 55.670 55.803 0.031 0.000 0.933 87 Q CB 1.868 30.628 28.738 0.037 0.000 1.189 87 Q HN 0.415 nan 8.270 nan 0.000 0.417 88 K N 2.834 123.242 120.400 0.013 0.000 2.034 88 K HA -0.241 4.079 4.320 0.000 0.000 0.214 88 K C 0.502 177.100 176.600 -0.003 0.000 1.051 88 K CA 1.917 58.209 56.287 0.007 0.000 0.931 88 K CB 0.315 32.819 32.500 0.006 0.000 0.715 88 K HN 0.508 nan 8.250 nan 0.000 0.446 89 D N -0.147 120.245 120.400 -0.013 0.000 2.149 89 D HA -0.123 4.517 4.640 0.000 0.000 0.198 89 D C 1.817 178.084 176.300 -0.056 0.000 0.990 89 D CA 1.461 55.441 54.000 -0.033 0.000 0.839 89 D CB -0.493 40.281 40.800 -0.043 0.000 0.948 89 D HN 0.311 nan 8.370 nan 0.000 0.460 90 T N 0.903 115.426 114.554 -0.050 0.000 2.720 90 T HA -0.141 4.209 4.350 0.000 0.000 0.268 90 T C 1.974 176.664 174.700 -0.016 0.000 1.037 90 T CA 1.004 63.071 62.100 -0.056 0.000 1.144 90 T CB -0.022 68.864 68.868 0.029 0.000 0.864 90 T HN 0.209 nan 8.240 nan 0.000 0.444 91 R N 0.523 121.027 120.500 0.006 0.000 2.092 91 R HA -0.025 4.315 4.340 0.000 0.000 0.231 91 R C 2.757 179.056 176.300 -0.001 0.000 1.119 91 R CA 1.494 57.605 56.100 0.019 0.000 0.970 91 R CB -0.701 29.614 30.300 0.025 0.000 0.864 91 R HN 0.338 nan 8.270 nan 0.000 0.440 92 T N 2.033 116.577 114.554 -0.017 0.000 2.708 92 T HA -0.130 4.220 4.350 0.000 0.000 0.266 92 T C 1.770 176.438 174.700 -0.053 0.000 1.037 92 T CA 1.022 63.107 62.100 -0.026 0.000 1.146 92 T CB -0.242 68.613 68.868 -0.022 0.000 0.865 92 T HN 0.063 nan 8.240 nan 0.000 0.435 93 L N 1.307 122.488 121.223 -0.070 0.000 1.989 93 L HA -0.073 4.267 4.340 0.000 0.000 0.211 93 L C 2.229 178.974 176.870 -0.207 0.000 1.071 93 L CA 1.875 56.644 54.840 -0.117 0.000 0.749 93 L CB -0.529 41.459 42.059 -0.119 0.000 0.890 93 L HN 0.093 nan 8.230 nan 0.000 0.431 94 K N -1.017 119.302 120.400 -0.136 0.000 2.097 94 K HA -0.163 4.157 4.320 0.000 0.000 0.206 94 K C 2.227 178.838 176.600 0.018 0.000 1.049 94 K CA 1.579 57.852 56.287 -0.023 0.000 0.933 94 K CB -0.172 32.445 32.500 0.195 0.000 0.717 94 K HN 0.298 nan 8.250 nan 0.000 0.442 95 R N 0.662 121.162 120.500 -0.001 0.000 2.066 95 R HA -0.034 4.306 4.340 0.000 0.000 0.232 95 R C 2.318 178.580 176.300 -0.063 0.000 1.131 95 R CA 1.167 57.269 56.100 0.003 0.000 0.955 95 R CB -0.340 29.962 30.300 0.003 0.000 0.851 95 R HN 0.120 nan 8.270 nan 0.000 0.432 96 L N 0.302 121.460 121.223 -0.109 0.000 2.079 96 L HA -0.207 4.133 4.340 0.000 0.000 0.210 96 L C 2.243 178.978 176.870 -0.225 0.000 1.081 96 L CA 1.274 56.028 54.840 -0.143 0.000 0.752 96 L CB -0.399 41.576 42.059 -0.139 0.000 0.896 96 L HN 0.220 nan 8.230 nan 0.000 0.433 97 I N -1.162 119.190 120.570 -0.363 0.000 2.185 97 I HA -0.217 3.953 4.170 0.000 0.000 0.235 97 I C 2.214 178.055 176.117 -0.460 0.000 1.069 97 I CA 1.140 62.115 61.300 -0.543 0.000 1.354 97 I CB -0.360 37.063 38.000 -0.961 0.000 1.093 97 I HN 0.002 nan 8.210 nan 0.000 0.411 98 F N 1.238 121.188 119.950 -0.001 0.000 2.333 98 F HA -0.094 4.433 4.527 0.000 0.000 0.300 98 F C 2.415 178.221 175.800 0.009 0.000 1.083 98 F CA 0.876 58.908 58.000 0.053 0.000 1.395 98 F CB -1.054 37.981 39.000 0.058 0.000 1.056 98 F HN 0.035 nan 8.300 nan 0.000 0.529 99 A N -0.415 122.457 122.820 0.087 0.000 2.208 99 A HA -0.003 4.317 4.320 0.000 0.000 0.209 99 A C 1.627 179.214 177.584 0.005 0.000 1.161 99 A CA 0.875 52.942 52.037 0.050 0.000 0.782 99 A CB -0.429 18.584 19.000 0.022 0.000 0.816 99 A HN 0.291 nan 8.150 nan 0.000 0.477 100 N N -0.282 118.399 118.700 -0.030 0.000 2.184 100 N HA 0.253 4.993 4.740 0.000 0.000 0.206 100 N C 0.327 175.791 175.510 -0.076 0.000 1.151 100 N CA 0.565 53.577 53.050 -0.063 0.000 0.878 100 N CB 0.424 38.851 38.487 -0.101 0.000 1.014 100 N HN 0.384 nan 8.380 nan 0.000 0.512 101 A N 0.600 123.390 122.820 -0.051 0.000 2.351 101 A HA 0.417 4.737 4.320 0.000 0.000 0.257 101 A C 0.679 178.177 177.584 -0.143 0.000 1.087 101 A CA -0.056 51.901 52.037 -0.134 0.000 0.798 101 A CB 0.403 19.337 19.000 -0.111 0.000 1.033 101 A HN 0.269 nan 8.150 nan 0.000 0.488 102 N N -1.370 117.195 118.700 -0.224 0.000 2.104 102 N HA 0.265 5.005 4.740 0.000 0.000 0.227 102 N C -1.358 174.149 175.510 -0.006 0.000 1.321 102 N CA -0.109 52.879 53.050 -0.103 0.000 0.877 102 N CB 0.403 38.849 38.487 -0.069 0.000 1.117 102 N HN 0.528 nan 8.380 nan 0.000 0.486 103 F N 0.639 120.481 119.950 -0.181 0.000 2.145 103 F HA -0.192 4.335 4.527 0.000 0.000 0.458 103 F C -0.977 174.764 175.800 -0.099 0.000 1.218 103 F CA -0.176 57.746 58.000 -0.130 0.000 1.489 103 F CB -0.970 37.971 39.000 -0.099 0.000 2.341 103 F HN -0.303 nan 8.300 nan 0.000 0.736 104 V N 3.516 123.478 119.914 0.081 0.000 2.914 104 V HA 0.544 4.664 4.120 0.000 0.000 0.314 104 V C -0.196 175.919 176.094 0.036 0.000 1.084 104 V CA -1.120 61.198 62.300 0.030 0.000 0.963 104 V CB 2.387 34.185 31.823 -0.042 0.000 1.025 104 V HN 0.433 nan 8.190 nan 0.000 0.432 105 D N 1.370 121.780 120.400 0.018 0.000 2.175 105 D HA 0.441 5.081 4.640 0.000 0.000 0.248 105 D C -0.532 175.763 176.300 -0.010 0.000 1.047 105 D CA -0.128 53.881 54.000 0.015 0.000 0.883 105 D CB 2.358 43.165 40.800 0.010 0.000 1.180 105 D HN 0.228 nan 8.370 nan 0.000 0.438 106 V N 2.877 122.788 119.914 -0.006 0.000 2.461 106 V HA 0.067 4.187 4.120 0.000 0.000 0.275 106 V C 0.503 176.594 176.094 -0.005 0.000 1.047 106 V CA -0.691 61.598 62.300 -0.019 0.000 0.955 106 V CB 1.170 32.989 31.823 -0.007 0.000 0.988 106 V HN 0.538 nan 8.190 nan 0.000 0.471 107 D N 2.969 123.362 120.400 -0.012 0.000 2.411 107 D HA 0.083 4.723 4.640 0.000 0.000 0.251 107 D C 1.465 177.765 176.300 -0.000 0.000 1.201 107 D CA 0.223 54.220 54.000 -0.006 0.000 0.996 107 D CB 0.729 41.523 40.800 -0.010 0.000 1.101 107 D HN 0.566 nan 8.370 nan 0.000 0.504 108 T N -1.979 112.576 114.554 0.001 0.000 2.685 108 T HA -0.239 4.111 4.350 0.000 0.000 0.268 108 T C 1.856 176.559 174.700 0.005 0.000 1.034 108 T CA 1.696 63.798 62.100 0.004 0.000 1.149 108 T CB -0.962 67.908 68.868 0.003 0.000 0.860 108 T HN 0.586 nan 8.240 nan 0.000 0.449 109 A N 1.093 123.913 122.820 0.001 0.000 2.239 109 A HA 0.492 4.812 4.320 0.000 0.000 0.209 109 A C 2.049 179.632 177.584 -0.002 0.000 1.171 109 A CA 0.833 52.870 52.037 -0.000 0.000 0.768 109 A CB -1.407 17.591 19.000 -0.003 0.000 0.790 109 A HN 1.614 nan 8.150 nan 0.000 0.478 110 G N -0.975 107.825 108.800 -0.001 0.000 2.147 110 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 110 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 110 G C 0.134 175.019 174.900 -0.025 0.000 1.005 110 G CA 0.384 45.482 45.100 -0.003 0.000 0.713 110 G HN 0.678 nan 8.290 nan 0.000 0.515 111 R N -1.071 119.412 120.500 -0.027 0.000 2.486 111 R HA 0.694 5.034 4.340 0.000 0.000 0.286 111 R C -0.158 176.111 176.300 -0.052 0.000 0.999 111 R CA -0.679 55.398 56.100 -0.040 0.000 0.993 111 R CB 2.077 32.359 30.300 -0.029 0.000 1.084 111 R HN 0.112 nan 8.270 nan 0.000 0.487 112 V N 3.566 123.438 119.914 -0.069 0.000 2.444 112 V HA 0.258 4.378 4.120 0.000 0.000 0.294 112 V C -0.410 175.645 176.094 -0.066 0.000 1.022 112 V CA -0.770 61.481 62.300 -0.082 0.000 0.850 112 V CB 1.660 33.405 31.823 -0.131 0.000 0.992 112 V HN 0.583 nan 8.190 nan 0.000 0.426 113 L N 6.325 127.516 121.223 -0.053 0.000 2.315 113 L HA 0.478 4.819 4.340 0.000 0.000 0.283 113 L C -0.284 176.555 176.870 -0.052 0.000 1.089 113 L CA -0.178 54.636 54.840 -0.044 0.000 0.833 113 L CB 0.548 42.587 42.059 -0.033 0.000 1.170 113 L HN 0.549 nan 8.230 nan 0.000 0.442 114 I N 7.432 127.970 120.570 -0.053 0.000 2.416 114 I HA 0.199 4.369 4.170 0.000 0.000 0.288 114 I C -1.881 174.205 176.117 -0.052 0.000 1.051 114 I CA -1.868 59.395 61.300 -0.061 0.000 1.375 114 I CB 0.905 38.867 38.000 -0.063 0.000 1.407 114 I HN 0.426 nan 8.210 nan 0.000 0.516 115 P HA 0.017 nan 4.420 nan 0.000 0.266 115 P C 0.418 177.691 177.300 -0.045 0.000 1.195 115 P CA 0.034 63.106 63.100 -0.047 0.000 0.768 115 P CB 0.454 32.123 31.700 -0.051 0.000 0.838 116 N N 2.921 121.599 118.700 -0.036 0.000 2.036 116 N HA -0.249 4.491 4.740 0.000 0.000 0.199 116 N C 1.336 176.823 175.510 -0.037 0.000 1.036 116 N CA 2.379 55.409 53.050 -0.033 0.000 0.870 116 N CB -0.865 37.606 38.487 -0.027 0.000 1.055 116 N HN 0.617 nan 8.380 nan 0.000 0.436 117 N N 0.004 118.680 118.700 -0.040 0.000 2.166 117 N HA -0.118 4.622 4.740 0.000 0.000 0.186 117 N C 1.550 177.025 175.510 -0.058 0.000 1.019 117 N CA 0.876 53.899 53.050 -0.045 0.000 0.856 117 N CB -0.382 38.078 38.487 -0.045 0.000 0.993 117 N HN 0.062 nan 8.380 nan 0.000 0.426 118 L N 0.658 121.842 121.223 -0.065 0.000 2.156 118 L HA 0.088 4.428 4.340 0.000 0.000 0.208 118 L C 2.115 178.939 176.870 -0.077 0.000 1.095 118 L CA 0.806 55.597 54.840 -0.083 0.000 0.770 118 L CB -0.693 41.311 42.059 -0.091 0.000 0.914 118 L HN 0.316 nan 8.230 nan 0.000 0.439 119 I N -0.080 120.454 120.570 -0.060 0.000 2.335 119 I HA -0.280 3.890 4.170 0.000 0.000 0.251 119 I C 1.969 178.059 176.117 -0.044 0.000 1.129 119 I CA 1.084 62.355 61.300 -0.049 0.000 1.402 119 I CB -0.878 37.100 38.000 -0.036 0.000 1.069 119 I HN 0.400 nan 8.210 nan 0.000 0.424 120 N N 0.731 119.404 118.700 -0.045 0.000 2.220 120 N HA -0.118 4.622 4.740 0.000 0.000 0.182 120 N C 1.428 176.908 175.510 -0.050 0.000 1.023 120 N CA 0.935 53.962 53.050 -0.039 0.000 0.856 120 N CB -0.338 38.129 38.487 -0.033 0.000 0.997 120 N HN 0.270 nan 8.380 nan 0.000 0.429 121 D N 1.535 121.896 120.400 -0.067 0.000 2.126 121 D HA -0.100 4.540 4.640 0.000 0.000 0.190 121 D C 0.644 176.887 176.300 -0.096 0.000 1.001 121 D CA 0.985 54.934 54.000 -0.084 0.000 0.841 121 D CB -0.285 40.450 40.800 -0.107 0.000 0.949 121 D HN 0.221 nan 8.370 nan 0.000 0.446 122 A N 0.807 123.560 122.820 -0.111 0.000 2.328 122 A HA 0.211 4.531 4.320 0.000 0.000 0.284 122 A C 0.324 177.871 177.584 -0.061 0.000 1.160 122 A CA -0.493 51.471 52.037 -0.122 0.000 0.818 122 A CB 0.541 19.444 19.000 -0.162 0.000 1.087 122 A HN -0.118 nan 8.150 nan 0.000 0.504 123 K N 3.217 123.600 120.400 -0.028 0.000 2.989 123 K HA 0.114 4.434 4.320 0.000 0.000 0.264 123 K C -0.426 176.180 176.600 0.010 0.000 1.228 123 K CA -0.097 56.188 56.287 -0.002 0.000 1.186 123 K CB -1.104 31.407 32.500 0.019 0.000 1.409 123 K HN 0.451 nan 8.250 nan 0.000 0.271 124 L N 1.223 122.442 121.223 -0.005 0.000 2.483 124 L HA -0.039 4.301 4.340 0.000 0.000 0.276 124 L C 1.346 178.221 176.870 0.009 0.000 1.213 124 L CA 1.052 55.894 54.840 0.004 0.000 0.843 124 L CB 0.250 42.300 42.059 -0.015 0.000 1.107 124 L HN 0.451 nan 8.230 nan 0.000 0.487 125 D N 0.384 120.794 120.400 0.017 0.000 2.574 125 D HA 0.134 4.774 4.640 0.000 0.000 0.166 125 D C -0.559 175.751 176.300 0.016 0.000 1.445 125 D CA 0.072 54.082 54.000 0.016 0.000 1.453 125 D CB 0.606 41.421 40.800 0.024 0.000 1.814 125 D HN 0.355 nan 8.370 nan 0.000 0.327 126 K N 0.457 120.872 120.400 0.025 0.000 2.594 126 K HA 0.279 4.599 4.320 0.000 0.000 0.262 126 K C -1.811 174.810 176.600 0.035 0.000 0.954 126 K CA -0.266 56.035 56.287 0.024 0.000 0.917 126 K CB 0.877 33.390 32.500 0.021 0.000 1.343 126 K HN 0.092 nan 8.250 nan 0.000 0.428 127 E N 3.999 124.222 120.200 0.038 0.000 6.874 127 E HA -0.099 4.251 4.350 0.000 0.000 0.189 127 E C -0.860 175.779 176.600 0.065 0.000 1.005 127 E CA 0.126 56.556 56.400 0.050 0.000 1.559 127 E CB -0.317 29.415 29.700 0.054 0.000 0.926 127 E HN 0.348 nan 8.360 nan 0.000 0.305 128 I N 1.865 122.471 120.570 0.060 0.000 2.607 128 I HA 0.522 4.692 4.170 0.000 0.000 0.305 128 I C 0.670 176.830 176.117 0.071 0.000 0.995 128 I CA -0.924 60.417 61.300 0.068 0.000 1.148 128 I CB 1.756 39.782 38.000 0.043 0.000 1.323 128 I HN 0.121 nan 8.210 nan 0.000 0.461 129 V N 5.673 125.628 119.914 0.069 0.000 2.588 129 V HA 0.467 4.587 4.120 0.000 0.000 0.304 129 V C -0.177 175.919 176.094 0.005 0.000 1.042 129 V CA -0.639 61.664 62.300 0.005 0.000 0.877 129 V CB 2.355 34.103 31.823 -0.124 0.000 0.996 129 V HN 0.406 nan 8.190 nan 0.000 0.425 130 L N 6.203 127.461 121.223 0.058 0.000 2.296 130 L HA 0.685 5.025 4.340 0.000 0.000 0.286 130 L C -0.458 176.478 176.870 0.110 0.000 1.023 130 L CA -0.540 54.348 54.840 0.080 0.000 0.812 130 L CB 1.659 43.754 42.059 0.059 0.000 1.223 130 L HN 0.671 nan 8.230 nan 0.000 0.421 131 I N -0.445 120.147 120.570 0.036 0.000 2.509 131 I HA 0.724 4.894 4.170 0.000 0.000 0.293 131 I C 0.343 176.482 176.117 0.037 0.000 1.020 131 I CA -0.680 60.634 61.300 0.023 0.000 1.088 131 I CB 1.937 39.864 38.000 -0.120 0.000 1.267 131 I HN 0.526 nan 8.210 nan 0.000 0.430 132 G N 4.192 113.033 108.800 0.068 0.000 2.403 132 G HA2 0.326 4.286 3.960 0.000 0.000 0.259 132 G HA3 0.326 4.286 3.960 0.000 0.000 0.259 132 G C -0.014 174.839 174.900 -0.078 0.000 1.244 132 G CA -0.259 44.825 45.100 -0.025 0.000 0.849 132 G HN 0.718 nan 8.290 nan 0.000 0.532 133 Q N 1.865 121.542 119.800 -0.205 0.000 2.141 133 Q HA 0.170 4.510 4.340 0.000 0.000 0.248 133 Q C 0.649 176.643 176.000 -0.011 0.000 0.834 133 Q CA -0.815 54.855 55.803 -0.221 0.000 1.096 133 Q CB -0.086 28.183 28.738 -0.783 0.000 1.189 133 Q HN 0.759 nan 8.270 nan 0.000 0.471 134 F N 0.509 120.366 119.950 -0.156 0.000 2.555 134 F HA -0.503 4.024 4.527 0.000 0.000 0.706 134 F C 1.135 176.881 175.800 -0.089 0.000 0.486 134 F CA 2.507 60.451 58.000 -0.094 0.000 0.722 134 F CB -0.660 38.332 39.000 -0.014 0.000 1.605 134 F HN 0.229 nan 8.300 nan 0.000 0.268 135 D N -0.478 120.103 120.400 0.303 0.000 2.103 135 D HA -0.014 4.626 4.640 0.000 0.000 0.199 135 D C 0.877 177.325 176.300 0.247 0.000 0.978 135 D CA 2.001 56.199 54.000 0.329 0.000 0.829 135 D CB -0.214 40.850 40.800 0.440 0.000 0.981 135 D HN 0.724 nan 8.370 nan 0.000 0.464 136 H N -2.170 116.921 119.070 0.035 0.000 3.048 136 H HA 0.541 5.097 4.556 0.000 0.000 0.296 136 H C -1.180 174.160 175.328 0.020 0.000 1.508 136 H CA -0.909 55.165 56.048 0.044 0.000 1.250 136 H CB 0.728 30.513 29.762 0.038 0.000 1.896 136 H HN -0.098 nan 8.280 nan 0.000 0.604 137 L N 0.272 121.564 121.223 0.116 0.000 2.333 137 L HA 0.393 4.733 4.340 0.000 0.000 0.269 137 L C -0.345 176.575 176.870 0.083 0.000 1.010 137 L CA -0.348 54.508 54.840 0.026 0.000 0.818 137 L CB 1.851 43.969 42.059 0.098 0.000 1.306 137 L HN 0.730 nan 8.230 nan 0.000 0.430 138 E N 3.162 123.405 120.200 0.072 0.000 2.222 138 E HA 0.500 4.850 4.350 0.000 0.000 0.267 138 E C -1.247 175.436 176.600 0.137 0.000 0.884 138 E CA -0.533 55.952 56.400 0.141 0.000 0.764 138 E CB 2.458 32.342 29.700 0.307 0.000 1.169 138 E HN 0.402 nan 8.360 nan 0.000 0.413 139 I N 2.876 123.460 120.570 0.023 0.000 2.339 139 I HA 0.352 4.522 4.170 0.000 0.000 0.290 139 I C -0.888 175.241 176.117 0.021 0.000 0.994 139 I CA -0.484 60.836 61.300 0.032 0.000 1.191 139 I CB 0.648 38.621 38.000 -0.046 0.000 1.343 139 I HN 0.380 nan 8.210 nan 0.000 0.458 140 W N 3.760 124.992 121.300 -0.114 0.000 2.894 140 W HA 0.351 5.011 4.660 0.000 0.000 0.345 140 W C -0.383 176.123 176.519 -0.022 0.000 1.152 140 W CA -0.552 56.749 57.345 -0.072 0.000 1.089 140 W CB 0.777 30.175 29.460 -0.104 0.000 1.454 140 W HN 0.324 nan 8.180 nan 0.000 0.589 141 D N 0.872 121.471 120.400 0.332 0.000 2.249 141 D HA 0.129 4.769 4.640 0.000 0.000 0.246 141 D C 1.144 177.607 176.300 0.270 0.000 1.114 141 D CA -0.154 53.975 54.000 0.215 0.000 0.854 141 D CB 1.390 42.291 40.800 0.168 0.000 1.132 141 D HN 0.385 nan 8.370 nan 0.000 0.461 142 K N 3.258 123.772 120.400 0.191 0.000 2.059 142 K HA -0.302 4.018 4.320 0.000 0.000 0.212 142 K C 1.634 178.345 176.600 0.186 0.000 1.050 142 K CA 1.645 58.044 56.287 0.187 0.000 0.927 142 K CB 0.058 32.632 32.500 0.123 0.000 0.714 142 K HN 0.318 nan 8.250 nan 0.000 0.447 143 K N 0.432 120.922 120.400 0.150 0.000 2.025 143 K HA -0.103 4.218 4.320 0.000 0.000 0.207 143 K C 1.922 178.618 176.600 0.161 0.000 1.049 143 K CA 1.182 57.542 56.287 0.123 0.000 0.933 143 K CB -0.275 32.282 32.500 0.094 0.000 0.714 143 K HN 0.071 nan 8.250 nan 0.000 0.438 144 L N 0.336 121.694 121.223 0.226 0.000 2.042 144 L HA -0.155 4.185 4.340 0.000 0.000 0.210 144 L C 2.305 179.407 176.870 0.387 0.000 1.076 144 L CA 1.741 56.766 54.840 0.308 0.000 0.749 144 L CB -1.099 41.178 42.059 0.362 0.000 0.893 144 L HN 0.293 nan 8.230 nan 0.000 0.432 145 Y N 0.831 121.269 120.300 0.230 0.000 2.128 145 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 145 Y C 2.469 178.313 175.900 -0.093 0.000 1.154 145 Y CA 1.898 59.907 58.100 -0.151 0.000 1.149 145 Y CB -0.306 37.956 38.460 -0.330 0.000 0.976 145 Y HN 0.334 nan 8.280 nan 0.000 0.505 146 E N -0.332 119.806 120.200 -0.104 0.000 2.077 146 E HA -0.221 4.129 4.350 0.000 0.000 0.193 146 E C 1.779 178.303 176.600 -0.127 0.000 0.989 146 E CA 1.315 57.601 56.400 -0.191 0.000 0.800 146 E CB -0.200 29.464 29.700 -0.060 0.000 0.746 146 E HN 0.515 nan 8.360 nan 0.000 0.452 147 D N 0.232 120.629 120.400 -0.005 0.000 2.123 147 D HA -0.192 4.448 4.640 0.000 0.000 0.196 147 D C 1.721 178.031 176.300 0.016 0.000 0.992 147 D CA 0.958 54.970 54.000 0.021 0.000 0.833 147 D CB -0.474 40.377 40.800 0.085 0.000 0.954 147 D HN 0.210 nan 8.370 nan 0.000 0.455 148 Y N 1.095 121.356 120.300 -0.065 0.000 2.128 148 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 148 Y C 2.060 177.858 175.900 -0.170 0.000 1.154 148 Y CA 1.202 59.268 58.100 -0.057 0.000 1.149 148 Y CB -0.398 38.038 38.460 -0.040 0.000 0.976 148 Y HN -0.109 nan 8.280 nan 0.000 0.505 149 L N 0.333 121.354 121.223 -0.335 0.000 2.046 149 L HA -0.141 4.199 4.340 0.000 0.000 0.208 149 L C 2.692 179.388 176.870 -0.290 0.000 1.077 149 L CA 1.927 56.523 54.840 -0.405 0.000 0.747 149 L CB -1.761 40.012 42.059 -0.476 0.000 0.896 149 L HN 0.390 nan 8.230 nan 0.000 0.432 150 A N -0.809 121.885 122.820 -0.209 0.000 1.902 150 A HA -0.141 4.179 4.320 0.000 0.000 0.217 150 A C 1.681 179.183 177.584 -0.136 0.000 1.181 150 A CA 1.367 53.319 52.037 -0.141 0.000 0.623 150 A CB -0.448 18.497 19.000 -0.092 0.000 0.818 150 A HN 0.508 nan 8.150 nan 0.000 0.443 151 N N -0.282 118.325 118.700 -0.153 0.000 2.471 151 N HA 0.302 5.042 4.740 0.000 0.000 0.290 151 N C 0.169 175.546 175.510 -0.221 0.000 1.345 151 N CA 1.010 53.977 53.050 -0.139 0.000 0.920 151 N CB -0.225 38.206 38.487 -0.093 0.000 1.093 151 N HN 0.743 nan 8.380 nan 0.000 0.499 152 S N -0.686 114.879 115.700 -0.224 0.000 3.223 152 S HA -0.167 4.303 4.470 0.000 0.000 0.856 152 S C -0.221 174.273 174.600 -0.176 0.000 1.073 152 S CA 0.174 58.216 58.200 -0.264 0.000 1.177 152 S CB -1.489 61.390 63.200 -0.534 0.000 0.847 152 S HN 0.474 nan 8.310 nan 0.000 0.266 153 E N 2.742 122.872 120.200 -0.117 0.000 2.766 153 E HA 0.467 4.817 4.350 0.000 0.000 0.261 153 E C 1.021 177.575 176.600 -0.077 0.000 1.427 153 E CA -0.115 56.237 56.400 -0.081 0.000 1.085 153 E CB 0.271 29.938 29.700 -0.054 0.000 1.074 153 E HN 1.031 nan 8.360 nan 0.000 0.651 154 S N 0.123 115.790 115.700 -0.055 0.000 2.584 154 S HA -0.015 4.455 4.470 0.000 0.000 0.270 154 S C 0.888 175.466 174.600 -0.036 0.000 1.346 154 S CA -0.647 57.525 58.200 -0.046 0.000 1.018 154 S CB 0.745 63.923 63.200 -0.036 0.000 0.899 154 S HN 0.525 nan 8.310 nan 0.000 0.542 155 L N 0.823 122.028 121.223 -0.031 0.000 2.079 155 L HA -0.037 4.303 4.340 0.000 0.000 0.210 155 L C 2.111 178.973 176.870 -0.014 0.000 1.081 155 L CA 1.947 56.776 54.840 -0.018 0.000 0.752 155 L CB -1.103 40.947 42.059 -0.015 0.000 0.896 155 L HN 0.800 nan 8.230 nan 0.000 0.433 156 E N -0.941 119.249 120.200 -0.017 0.000 2.046 156 E HA -0.114 4.236 4.350 0.000 0.000 0.190 156 E C 2.089 178.681 176.600 -0.014 0.000 0.982 156 E CA 1.716 58.107 56.400 -0.014 0.000 0.800 156 E CB -0.603 29.089 29.700 -0.015 0.000 0.756 156 E HN 0.449 nan 8.360 nan 0.000 0.449 157 T N 0.373 114.917 114.554 -0.017 0.000 2.746 157 T HA -0.129 4.221 4.350 0.000 0.000 0.267 157 T C 2.007 176.699 174.700 -0.013 0.000 1.039 157 T CA 1.292 63.382 62.100 -0.017 0.000 1.142 157 T CB -0.340 68.515 68.868 -0.022 0.000 0.866 157 T HN -0.040 nan 8.240 nan 0.000 0.444 158 V N 1.600 121.506 119.914 -0.014 0.000 2.358 158 V HA -0.125 3.995 4.120 0.000 0.000 0.246 158 V C 2.876 178.969 176.094 -0.002 0.000 1.047 158 V CA 1.624 63.920 62.300 -0.007 0.000 1.035 158 V CB -1.138 30.683 31.823 -0.004 0.000 0.658 158 V HN 0.530 nan 8.190 nan 0.000 0.452 159 A N -0.297 122.522 122.820 -0.003 0.000 1.969 159 A HA -0.220 4.100 4.320 0.000 0.000 0.218 159 A C 2.144 179.726 177.584 -0.004 0.000 1.169 159 A CA 1.799 53.835 52.037 -0.002 0.000 0.635 159 A CB -0.467 18.532 19.000 -0.003 0.000 0.810 159 A HN 0.520 nan 8.150 nan 0.000 0.445 160 E N 0.301 120.497 120.200 -0.006 0.000 2.153 160 E HA -0.142 4.208 4.350 0.000 0.000 0.194 160 E C 2.105 178.702 176.600 -0.005 0.000 0.988 160 E CA 1.239 57.635 56.400 -0.006 0.000 0.811 160 E CB -0.168 29.528 29.700 -0.007 0.000 0.746 160 E HN 0.619 nan 8.360 nan 0.000 0.466 161 R N -0.531 119.967 120.500 -0.004 0.000 2.193 161 R HA 0.037 4.377 4.340 0.000 0.000 0.213 161 R C 0.771 177.070 176.300 -0.002 0.000 1.055 161 R CA 0.196 56.294 56.100 -0.003 0.000 0.995 161 R CB -0.174 30.125 30.300 -0.002 0.000 0.893 161 R HN 0.224 nan 8.270 nan 0.000 0.459 162 M N 0.000 119.599 119.600 -0.001 0.000 2.572 162 M HA 0.000 4.480 4.480 0.000 0.000 0.227 162 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 162 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411