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 1n0e_1_H 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 0.000 175.875 176.300 -0.708 0.000 1.140 26 M CA 0.000 54.787 55.300 -0.855 0.000 0.988 26 M CB 0.000 32.238 32.600 -0.603 0.000 1.302 27 L N 5.650 126.349 121.223 -0.874 0.000 2.268 27 L HA 0.568 4.907 4.340 -0.001 0.000 0.289 27 L C -0.967 175.737 176.870 -0.277 0.000 1.064 27 L CA -0.152 54.318 54.840 -0.617 0.000 0.824 27 L CB 0.515 42.137 42.059 -0.728 0.000 1.202 27 L HN 0.606 nan 8.230 nan 0.000 0.433 28 L N 2.939 124.089 121.223 -0.121 0.000 2.354 28 L HA 0.936 5.276 4.340 -0.001 0.000 0.264 28 L C 0.333 177.255 176.870 0.086 0.000 1.008 28 L CA -0.789 54.044 54.840 -0.010 0.000 0.819 28 L CB 2.109 44.160 42.059 -0.014 0.000 1.339 28 L HN 0.700 nan 8.230 nan 0.000 0.420 29 G N 0.604 109.414 108.800 0.017 0.000 2.541 29 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.686 29 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.686 29 G C -0.969 173.825 174.900 -0.176 0.000 1.286 29 G CA -0.829 44.191 45.100 -0.132 0.000 0.894 29 G HN 0.537 nan 8.290 nan 0.000 0.575 30 T N 0.521 114.792 114.554 -0.472 0.000 2.824 30 T HA 0.707 5.057 4.350 -0.001 0.000 0.282 30 T C -0.972 173.351 174.700 -0.629 0.000 0.993 30 T CA -0.127 61.781 62.100 -0.320 0.000 0.967 30 T CB 1.006 69.778 68.868 -0.160 0.000 0.960 30 T HN 0.575 nan 8.240 nan 0.000 0.441 31 F N 2.125 122.051 119.950 -0.040 0.000 2.547 31 F HA 0.436 4.962 4.527 -0.001 0.000 0.316 31 F C 0.418 176.208 175.800 -0.016 0.000 1.121 31 F CA -1.084 56.905 58.000 -0.019 0.000 0.911 31 F CB 1.677 40.670 39.000 -0.012 0.000 1.179 31 F HN 0.334 nan 8.300 nan 0.000 0.443 32 N N 5.320 124.107 118.700 0.146 0.000 2.437 32 N HA 0.602 5.342 4.740 -0.001 0.000 0.259 32 N C -0.818 174.754 175.510 0.103 0.000 0.983 32 N CA -0.141 52.969 53.050 0.099 0.000 0.937 32 N CB 1.865 40.390 38.487 0.064 0.000 1.122 32 N HN 0.683 nan 8.380 nan 0.000 0.499 33 I N -1.965 118.657 120.570 0.087 0.000 3.343 33 I HA 0.614 4.784 4.170 -0.001 0.000 0.315 33 I C -0.475 175.671 176.117 0.048 0.000 1.153 33 I CA -0.753 60.586 61.300 0.064 0.000 0.952 33 I CB 2.221 40.253 38.000 0.052 0.000 1.287 33 I HN 0.009 nan 8.210 nan 0.000 0.472 34 T N 2.678 117.253 114.554 0.034 0.000 2.888 34 T HA 0.507 4.857 4.350 -0.001 0.000 0.284 34 T C -0.664 174.047 174.700 0.018 0.000 1.017 34 T CA -0.382 61.735 62.100 0.028 0.000 1.022 34 T CB 1.786 70.669 68.868 0.024 0.000 1.013 34 T HN 0.487 nan 8.240 nan 0.000 0.465 35 L N 3.191 124.424 121.223 0.017 0.000 2.313 35 L HA 0.366 4.705 4.340 -0.001 0.000 0.282 35 L C 0.271 177.144 176.870 0.004 0.000 1.092 35 L CA -0.285 54.560 54.840 0.007 0.000 0.831 35 L CB 0.190 42.253 42.059 0.008 0.000 1.159 35 L HN 0.609 nan 8.230 nan 0.000 0.442 36 D N 3.361 123.760 120.400 -0.002 0.000 2.370 36 D HA 0.102 4.741 4.640 -0.001 0.000 0.235 36 D C 1.008 177.306 176.300 -0.003 0.000 1.228 36 D CA 1.005 55.004 54.000 -0.003 0.000 0.884 36 D CB 1.229 42.023 40.800 -0.009 0.000 1.201 36 D HN 0.740 nan 8.370 nan 0.000 0.456 37 A N 1.914 124.733 122.820 -0.002 0.000 2.067 37 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 37 A C 1.436 179.017 177.584 -0.005 0.000 1.156 37 A CA 0.983 53.019 52.037 -0.002 0.000 0.683 37 A CB -0.122 18.878 19.000 -0.001 0.000 0.808 37 A HN 0.565 nan 8.150 nan 0.000 0.455 38 K N -0.394 120.002 120.400 -0.007 0.000 2.437 38 K HA 0.208 4.528 4.320 -0.001 0.000 0.205 38 K C -0.357 176.235 176.600 -0.014 0.000 1.026 38 K CA -0.008 56.273 56.287 -0.010 0.000 1.153 38 K CB -0.174 32.320 32.500 -0.010 0.000 0.863 38 K HN 0.555 nan 8.250 nan 0.000 0.502 39 N N 1.505 120.197 118.700 -0.013 0.000 2.783 39 N HA -0.179 4.561 4.740 -0.001 0.000 0.247 39 N C -1.105 174.390 175.510 -0.023 0.000 1.089 39 N CA 0.210 53.250 53.050 -0.017 0.000 0.690 39 N CB -0.407 38.068 38.487 -0.020 0.000 0.991 39 N HN 0.208 nan 8.380 nan 0.000 0.552 40 R N 0.633 121.120 120.500 -0.021 0.000 2.873 40 R HA 0.790 5.130 4.340 -0.001 0.000 0.264 40 R C -0.064 176.219 176.300 -0.027 0.000 1.026 40 R CA -0.757 55.326 56.100 -0.028 0.000 1.002 40 R CB 1.529 31.813 30.300 -0.027 0.000 1.174 40 R HN 0.255 nan 8.270 nan 0.000 0.488 41 I N -2.456 118.092 120.570 -0.037 0.000 2.582 41 I HA 0.524 4.693 4.170 -0.001 0.000 0.292 41 I C -0.843 175.248 176.117 -0.044 0.000 1.066 41 I CA -0.772 60.507 61.300 -0.035 0.000 1.053 41 I CB 2.651 40.627 38.000 -0.041 0.000 1.241 41 I HN 0.333 nan 8.210 nan 0.000 0.421 42 S N 6.759 122.439 115.700 -0.033 0.000 2.465 42 S HA 0.464 4.933 4.470 -0.001 0.000 0.279 42 S C 0.071 174.640 174.600 -0.052 0.000 1.201 42 S CA -0.617 57.563 58.200 -0.034 0.000 1.053 42 S CB 0.606 63.796 63.200 -0.018 0.000 0.953 42 S HN 0.440 nan 8.310 nan 0.000 0.488 43 L N 5.480 126.665 121.223 -0.063 0.000 2.513 43 L HA 0.078 4.418 4.340 -0.001 0.000 0.272 43 L C -1.279 175.536 176.870 -0.092 0.000 1.187 43 L CA -1.407 53.382 54.840 -0.085 0.000 0.895 43 L CB 0.102 42.136 42.059 -0.042 0.000 1.147 43 L HN 0.430 nan 8.230 nan 0.000 0.483 44 P HA -0.359 nan 4.420 nan 0.000 0.221 44 P C 0.705 177.960 177.300 -0.075 0.000 1.160 44 P CA 2.618 65.614 63.100 -0.173 0.000 0.933 44 P CB 0.282 31.666 31.700 -0.526 0.000 0.793 45 A N -4.681 118.092 122.820 -0.078 0.000 3.569 45 A HA -0.127 4.193 4.320 -0.001 0.000 0.193 45 A C 1.524 179.104 177.584 -0.006 0.000 1.298 45 A CA 0.556 52.585 52.037 -0.014 0.000 1.175 45 A CB -1.560 17.447 19.000 0.011 0.000 0.815 45 A HN 0.089 nan 8.150 nan 0.000 0.392 46 K N 0.079 120.476 120.400 -0.005 0.000 2.211 46 K HA -0.040 4.280 4.320 -0.001 0.000 0.204 46 K C 1.543 178.133 176.600 -0.016 0.000 1.047 46 K CA 1.640 57.939 56.287 0.020 0.000 0.935 46 K CB -0.201 32.355 32.500 0.093 0.000 0.728 46 K HN 0.394 nan 8.250 nan 0.000 0.452 47 L N 0.680 121.853 121.223 -0.083 0.000 2.127 47 L HA -0.020 4.320 4.340 -0.001 0.000 0.203 47 L C 2.070 179.025 176.870 0.142 0.000 1.080 47 L CA 1.322 56.142 54.840 -0.033 0.000 0.768 47 L CB -0.430 41.547 42.059 -0.137 0.000 0.924 47 L HN 0.016 nan 8.230 nan 0.000 0.444 48 R N -0.289 120.281 120.500 0.117 0.000 2.133 48 R HA -0.235 4.105 4.340 -0.001 0.000 0.247 48 R C 2.237 178.623 176.300 0.144 0.000 1.151 48 R CA 1.400 57.600 56.100 0.167 0.000 0.971 48 R CB -0.848 29.499 30.300 0.077 0.000 0.866 48 R HN 0.387 nan 8.270 nan 0.000 0.447 49 A N 1.290 124.156 122.820 0.077 0.000 1.884 49 A HA -0.251 4.068 4.320 -0.001 0.000 0.219 49 A C 2.018 179.605 177.584 0.006 0.000 1.197 49 A CA 1.625 53.684 52.037 0.037 0.000 0.637 49 A CB -0.809 18.207 19.000 0.026 0.000 0.827 49 A HN 0.394 nan 8.150 nan 0.000 0.450 50 F N -0.586 119.245 119.950 -0.199 0.000 2.126 50 F HA -0.012 4.515 4.527 -0.001 0.000 0.299 50 F C 0.359 175.892 175.800 -0.444 0.000 1.096 50 F CA 0.751 58.510 58.000 -0.401 0.000 1.255 50 F CB -0.176 38.419 39.000 -0.675 0.000 0.997 50 F HN 0.115 nan 8.300 nan 0.000 0.479 51 F N 0.428 120.429 119.950 0.086 0.000 2.377 51 F HA 0.352 4.879 4.527 -0.001 0.000 0.328 51 F C 0.960 176.741 175.800 -0.032 0.000 1.094 51 F CA -0.856 57.151 58.000 0.012 0.000 1.093 51 F CB 0.667 39.724 39.000 0.094 0.000 1.214 51 F HN -0.227 nan 8.300 nan 0.000 0.518 52 E N 0.948 121.242 120.200 0.157 0.000 3.365 52 E HA 0.322 4.672 4.350 -0.001 0.000 0.512 52 E C 1.474 178.129 176.600 0.092 0.000 0.257 52 E CA 0.582 57.027 56.400 0.075 0.000 2.955 52 E CB -0.246 29.479 29.700 0.042 0.000 2.314 52 E HN 0.677 nan 8.360 nan 0.000 0.394 53 G N -0.880 107.955 108.800 0.058 0.000 3.159 53 G HA2 0.184 4.144 3.960 -0.001 0.000 0.232 53 G HA3 0.184 4.144 3.960 -0.001 0.000 0.232 53 G C -0.168 174.754 174.900 0.036 0.000 1.116 53 G CA 0.186 45.309 45.100 0.039 0.000 0.767 53 G HN 0.164 nan 8.290 nan 0.000 0.547 54 S N -0.326 115.413 115.700 0.065 0.000 2.540 54 S HA 0.713 5.183 4.470 -0.001 0.000 0.275 54 S C -1.210 173.461 174.600 0.118 0.000 1.123 54 S CA -0.680 57.567 58.200 0.079 0.000 0.907 54 S CB 1.248 64.496 63.200 0.080 0.000 1.081 54 S HN 0.591 nan 8.310 nan 0.000 0.476 55 I N 0.688 121.304 120.570 0.077 0.000 3.074 55 I HA 0.836 5.006 4.170 -0.001 0.000 0.310 55 I C -1.260 174.830 176.117 -0.046 0.000 1.153 55 I CA -0.996 60.321 61.300 0.028 0.000 0.993 55 I CB 1.686 39.581 38.000 -0.175 0.000 1.237 55 I HN 0.321 nan 8.210 nan 0.000 0.443 56 V N 3.901 123.715 119.914 -0.167 0.000 2.513 56 V HA 0.452 4.572 4.120 -0.001 0.000 0.299 56 V C 0.507 176.405 176.094 -0.327 0.000 1.035 56 V CA -0.173 61.831 62.300 -0.494 0.000 0.889 56 V CB 1.529 32.729 31.823 -1.039 0.000 0.988 56 V HN 0.935 nan 8.190 nan 0.000 0.440 57 I N 3.400 123.781 120.570 -0.314 0.000 3.196 57 I HA 0.234 4.404 4.170 -0.001 0.000 0.248 57 I C 0.741 176.780 176.117 -0.130 0.000 1.105 57 I CA 0.748 61.939 61.300 -0.182 0.000 1.482 57 I CB 0.318 38.227 38.000 -0.152 0.000 1.400 57 I HN 1.121 nan 8.210 nan 0.000 0.464 58 N N 1.959 120.579 118.700 -0.134 0.000 4.303 58 N HA -0.304 4.436 4.740 -0.001 0.000 0.329 58 N C -0.314 175.144 175.510 -0.086 0.000 1.822 58 N CA 0.973 53.988 53.050 -0.059 0.000 3.095 58 N CB -0.486 38.060 38.487 0.098 0.000 0.307 58 N HN 0.537 nan 8.380 nan 0.000 0.883 59 R N 1.407 121.835 120.500 -0.120 0.000 2.490 59 R HA 0.619 4.958 4.340 -0.001 0.000 0.280 59 R C 0.784 176.936 176.300 -0.247 0.000 1.077 59 R CA -0.210 55.783 56.100 -0.178 0.000 1.065 59 R CB 0.718 30.910 30.300 -0.180 0.000 1.003 59 R HN 0.731 nan 8.270 nan 0.000 0.470 60 G N 1.902 110.535 108.800 -0.278 0.000 2.671 60 G HA2 0.452 4.411 3.960 -0.001 0.000 0.275 60 G HA3 0.452 4.411 3.960 -0.001 0.000 0.275 60 G C -1.085 173.565 174.900 -0.417 0.000 1.368 60 G CA -1.094 43.806 45.100 -0.333 0.000 1.044 60 G HN 0.440 nan 8.290 nan 0.000 0.543 61 F N -0.856 119.049 119.950 -0.074 0.000 2.379 61 F HA 0.448 4.975 4.527 -0.001 0.000 0.332 61 F C 0.855 176.582 175.800 -0.122 0.000 1.096 61 F CA -0.077 57.893 58.000 -0.051 0.000 1.105 61 F CB 1.462 40.480 39.000 0.030 0.000 1.189 61 F HN 0.541 nan 8.300 nan 0.000 0.515 62 E N 0.967 121.239 120.200 0.120 0.000 2.791 62 E HA -0.281 4.068 4.350 -0.001 0.000 0.271 62 E C -0.785 175.702 176.600 -0.189 0.000 1.044 62 E CA 0.697 57.121 56.400 0.042 0.000 0.814 62 E CB -1.788 27.988 29.700 0.126 0.000 1.400 62 E HN 0.650 nan 8.360 nan 0.000 0.423 63 N N -2.243 116.327 118.700 -0.217 0.000 2.726 63 N HA -0.240 4.500 4.740 -0.001 0.000 0.253 63 N C 0.446 175.618 175.510 -0.563 0.000 1.059 63 N CA 1.191 54.071 53.050 -0.284 0.000 0.701 63 N CB -1.869 36.531 38.487 -0.144 0.000 0.899 63 N HN 0.633 nan 8.380 nan 0.000 0.548 64 C N -2.488 116.411 119.300 -0.669 0.000 3.757 64 C HA 0.534 4.993 4.460 -0.001 0.000 0.358 64 C C 0.426 175.102 174.990 -0.523 0.000 1.484 64 C CA -0.384 58.062 59.018 -0.954 0.000 1.862 64 C CB -0.305 26.428 27.740 -1.678 0.000 2.654 64 C HN 0.452 nan 8.230 nan 0.000 0.699 65 L N 1.839 122.865 121.223 -0.328 0.000 2.149 65 L HA -0.102 4.238 4.340 -0.001 0.000 0.464 65 L C -0.336 176.456 176.870 -0.131 0.000 1.003 65 L CA 1.172 55.890 54.840 -0.202 0.000 1.247 65 L CB -1.068 40.886 42.059 -0.174 0.000 1.117 65 L HN 0.642 nan 8.230 nan 0.000 0.567 66 E N 1.998 122.158 120.200 -0.067 0.000 2.221 66 E HA 0.858 5.208 4.350 -0.001 0.000 0.268 66 E C -0.890 175.733 176.600 0.038 0.000 0.933 66 E CA -1.051 55.373 56.400 0.041 0.000 0.809 66 E CB 2.626 32.315 29.700 -0.018 0.000 1.190 66 E HN 0.271 nan 8.360 nan 0.000 0.406 67 V N 2.127 122.111 119.914 0.117 0.000 2.638 67 V HA 0.513 4.633 4.120 -0.001 0.000 0.306 67 V C -0.387 175.865 176.094 0.262 0.000 1.052 67 V CA -0.710 61.629 62.300 0.066 0.000 0.885 67 V CB 1.781 33.555 31.823 -0.082 0.000 0.999 67 V HN 0.622 nan 8.190 nan 0.000 0.424 68 R N 2.302 122.971 120.500 0.282 0.000 2.817 68 R HA 0.582 4.921 4.340 -0.001 0.000 0.268 68 R C -1.181 175.410 176.300 0.484 0.000 1.027 68 R CA -1.164 55.226 56.100 0.484 0.000 0.928 68 R CB 2.529 33.077 30.300 0.414 0.000 1.228 68 R HN 0.533 nan 8.270 nan 0.000 0.469 69 K N 1.259 121.971 120.400 0.519 0.000 2.185 69 K HA 0.158 4.478 4.320 -0.001 0.000 0.271 69 K C -1.866 174.921 176.600 0.311 0.000 1.013 69 K CA -1.629 54.881 56.287 0.372 0.000 0.943 69 K CB 0.854 33.459 32.500 0.176 0.000 0.998 69 K HN 0.182 nan 8.250 nan 0.000 0.468 70 P HA -0.215 nan 4.420 nan 0.000 0.217 70 P C 0.647 178.139 177.300 0.320 0.000 1.148 70 P CA 1.426 64.726 63.100 0.333 0.000 0.828 70 P CB 0.292 32.233 31.700 0.402 0.000 0.783 71 Q N -0.723 119.216 119.800 0.231 0.000 2.084 71 Q HA -0.150 4.190 4.340 -0.001 0.000 0.202 71 Q C 1.918 178.049 176.000 0.218 0.000 0.978 71 Q CA 1.452 57.366 55.803 0.186 0.000 0.844 71 Q CB -0.998 27.807 28.738 0.113 0.000 0.898 71 Q HN 0.308 nan 8.270 nan 0.000 0.426 72 D N -0.474 120.075 120.400 0.247 0.000 2.178 72 D HA -0.119 4.520 4.640 -0.001 0.000 0.202 72 D C 1.507 178.002 176.300 0.325 0.000 0.974 72 D CA 0.661 54.825 54.000 0.272 0.000 0.841 72 D CB -0.123 40.865 40.800 0.313 0.000 0.953 72 D HN 0.159 nan 8.370 nan 0.000 0.478 73 F N 1.813 121.902 119.950 0.231 0.000 2.171 73 F HA -0.208 4.319 4.527 -0.001 0.000 0.300 73 F C 2.498 178.490 175.800 0.319 0.000 1.090 73 F CA 1.259 59.428 58.000 0.281 0.000 1.293 73 F CB -0.167 38.935 39.000 0.170 0.000 1.013 73 F HN -0.164 nan 8.300 nan 0.000 0.486 74 Q N 1.014 120.995 119.800 0.301 0.000 2.045 74 Q HA -0.240 4.100 4.340 -0.001 0.000 0.206 74 Q C 2.066 178.181 176.000 0.191 0.000 0.991 74 Q CA 2.299 58.232 55.803 0.217 0.000 0.851 74 Q CB -0.356 28.500 28.738 0.198 0.000 0.911 74 Q HN 0.389 nan 8.270 nan 0.000 0.418 75 K N -1.069 119.434 120.400 0.172 0.000 2.097 75 K HA -0.169 4.150 4.320 -0.001 0.000 0.205 75 K C 2.126 178.788 176.600 0.104 0.000 1.050 75 K CA 1.194 57.556 56.287 0.124 0.000 0.938 75 K CB -0.389 32.186 32.500 0.124 0.000 0.718 75 K HN 0.290 nan 8.250 nan 0.000 0.442 76 Y N 1.081 121.368 120.300 -0.023 0.000 2.181 76 Y HA -0.273 4.276 4.550 -0.001 0.000 0.288 76 Y C 1.993 177.822 175.900 -0.119 0.000 1.146 76 Y CA 1.260 59.295 58.100 -0.109 0.000 1.164 76 Y CB -0.571 37.824 38.460 -0.108 0.000 0.982 76 Y HN 0.046 nan 8.280 nan 0.000 0.515 77 F N 1.432 121.258 119.950 -0.206 0.000 2.102 77 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 77 F C 2.036 177.818 175.800 -0.029 0.000 1.105 77 F CA 2.180 60.150 58.000 -0.050 0.000 1.239 77 F CB -0.595 38.276 39.000 -0.214 0.000 0.991 77 F HN 0.156 nan 8.300 nan 0.000 0.474 78 E N -0.102 119.971 120.200 -0.213 0.000 2.267 78 E HA -0.268 4.081 4.350 -0.001 0.000 0.197 78 E C 2.046 178.421 176.600 -0.375 0.000 0.998 78 E CA 1.270 57.486 56.400 -0.307 0.000 0.830 78 E CB -0.357 29.300 29.700 -0.072 0.000 0.751 78 E HN 0.667 nan 8.360 nan 0.000 0.491 79 Q N -0.382 119.166 119.800 -0.420 0.000 2.167 79 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 79 Q C 1.655 177.271 176.000 -0.639 0.000 0.970 79 Q CA 0.924 56.417 55.803 -0.517 0.000 0.855 79 Q CB -0.022 28.383 28.738 -0.556 0.000 0.911 79 Q HN 0.297 nan 8.270 nan 0.000 0.438 80 F N 0.970 120.693 119.950 -0.379 0.000 2.206 80 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 80 F C 1.806 177.476 175.800 -0.216 0.000 1.090 80 F CA 0.683 58.597 58.000 -0.144 0.000 1.323 80 F CB -0.356 38.587 39.000 -0.095 0.000 1.028 80 F HN 0.036 nan 8.300 nan 0.000 0.492 81 N N -0.149 118.383 118.700 -0.279 0.000 2.513 81 N HA -0.144 4.595 4.740 -0.001 0.000 0.187 81 N C 1.821 177.234 175.510 -0.162 0.000 1.056 81 N CA 1.175 54.089 53.050 -0.227 0.000 0.907 81 N CB -0.420 37.873 38.487 -0.323 0.000 0.954 81 N HN 0.260 nan 8.380 nan 0.000 0.445 82 S N -1.204 114.328 115.700 -0.280 0.000 2.527 82 S HA 0.086 4.556 4.470 -0.001 0.000 0.222 82 S C 0.360 174.825 174.600 -0.226 0.000 0.985 82 S CA -0.140 57.886 58.200 -0.291 0.000 0.921 82 S CB -0.237 62.711 63.200 -0.420 0.000 0.772 82 S HN -0.008 nan 8.310 nan 0.000 0.529 83 F N 2.896 122.829 119.950 -0.028 0.000 2.399 83 F HA 0.446 4.973 4.527 -0.001 0.000 0.342 83 F C -0.964 174.838 175.800 0.004 0.000 1.106 83 F CA -2.442 55.561 58.000 0.004 0.000 1.196 83 F CB -0.154 38.878 39.000 0.052 0.000 1.163 83 F HN -0.062 nan 8.300 nan 0.000 0.547 84 P HA -0.410 nan 4.420 nan 0.000 0.217 84 P C 1.294 178.648 177.300 0.091 0.000 0.937 84 P CA 3.469 66.640 63.100 0.118 0.000 1.028 84 P CB 0.081 31.837 31.700 0.092 0.000 0.735 85 S N -4.874 110.878 115.700 0.087 0.000 1.762 85 S HA -0.208 4.262 4.470 -0.001 0.000 0.244 85 S C 1.346 175.974 174.600 0.046 0.000 0.965 85 S CA 1.872 60.114 58.200 0.069 0.000 1.348 85 S CB -2.758 60.485 63.200 0.071 0.000 1.653 85 S HN 0.467 nan 8.310 nan 0.000 0.536 86 T N -0.078 114.501 114.554 0.041 0.000 3.100 86 T HA 0.305 4.654 4.350 -0.001 0.000 0.253 86 T C 0.498 175.211 174.700 0.021 0.000 1.118 86 T CA 0.237 62.355 62.100 0.029 0.000 1.058 86 T CB -0.028 68.856 68.868 0.027 0.000 0.953 86 T HN 0.413 nan 8.240 nan 0.000 0.515 87 Q N 1.519 121.332 119.800 0.022 0.000 2.256 87 Q HA 0.330 4.669 4.340 -0.001 0.000 0.254 87 Q C 1.034 177.031 176.000 -0.005 0.000 0.916 87 Q CA -0.253 55.554 55.803 0.007 0.000 0.932 87 Q CB 2.058 30.798 28.738 0.004 0.000 1.207 87 Q HN 0.331 nan 8.270 nan 0.000 0.426 88 K N 2.648 123.043 120.400 -0.008 0.000 2.074 88 K HA -0.229 4.091 4.320 -0.001 0.000 0.209 88 K C 0.457 177.040 176.600 -0.029 0.000 1.048 88 K CA 1.749 58.028 56.287 -0.014 0.000 0.926 88 K CB 0.331 32.824 32.500 -0.012 0.000 0.713 88 K HN 0.502 nan 8.250 nan 0.000 0.444 89 D N -0.061 120.314 120.400 -0.040 0.000 2.149 89 D HA -0.125 4.514 4.640 -0.001 0.000 0.198 89 D C 1.815 178.060 176.300 -0.091 0.000 0.990 89 D CA 1.482 55.444 54.000 -0.064 0.000 0.839 89 D CB -0.440 40.316 40.800 -0.074 0.000 0.948 89 D HN 0.303 nan 8.370 nan 0.000 0.460 90 T N 1.093 115.595 114.554 -0.085 0.000 2.652 90 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 90 T C 1.997 176.654 174.700 -0.072 0.000 1.039 90 T CA 0.999 63.044 62.100 -0.091 0.000 1.153 90 T CB -0.089 68.771 68.868 -0.014 0.000 0.863 90 T HN 0.182 nan 8.240 nan 0.000 0.428 91 R N 0.564 121.042 120.500 -0.036 0.000 2.105 91 R HA -0.077 4.263 4.340 -0.001 0.000 0.239 91 R C 2.714 178.982 176.300 -0.054 0.000 1.135 91 R CA 1.634 57.719 56.100 -0.024 0.000 0.967 91 R CB -0.774 29.523 30.300 -0.005 0.000 0.861 91 R HN 0.367 nan 8.270 nan 0.000 0.442 92 T N 1.756 116.271 114.554 -0.064 0.000 2.737 92 T HA -0.111 4.239 4.350 -0.001 0.000 0.265 92 T C 1.778 176.406 174.700 -0.119 0.000 1.038 92 T CA 0.906 62.962 62.100 -0.073 0.000 1.144 92 T CB -0.230 68.604 68.868 -0.057 0.000 0.866 92 T HN 0.070 nan 8.240 nan 0.000 0.434 93 L N 1.296 122.431 121.223 -0.147 0.000 1.989 93 L HA -0.090 4.249 4.340 -0.001 0.000 0.211 93 L C 2.253 178.892 176.870 -0.385 0.000 1.071 93 L CA 1.896 56.605 54.840 -0.219 0.000 0.749 93 L CB -0.469 41.461 42.059 -0.215 0.000 0.890 93 L HN 0.089 nan 8.230 nan 0.000 0.431 94 K N -1.011 119.168 120.400 -0.368 0.000 2.103 94 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 94 K C 2.192 178.633 176.600 -0.266 0.000 1.048 94 K CA 1.672 57.711 56.287 -0.413 0.000 0.930 94 K CB -0.157 32.306 32.500 -0.062 0.000 0.716 94 K HN 0.310 nan 8.250 nan 0.000 0.444 95 R N 0.326 120.740 120.500 -0.144 0.000 2.119 95 R HA 0.033 4.373 4.340 -0.001 0.000 0.222 95 R C 2.149 178.376 176.300 -0.121 0.000 1.088 95 R CA 0.774 56.828 56.100 -0.076 0.000 0.984 95 R CB -0.095 30.179 30.300 -0.042 0.000 0.884 95 R HN 0.130 nan 8.270 nan 0.000 0.447 96 L N 0.126 121.244 121.223 -0.176 0.000 2.217 96 L HA -0.087 4.253 4.340 -0.001 0.000 0.211 96 L C 2.010 178.739 176.870 -0.235 0.000 1.107 96 L CA 0.965 55.701 54.840 -0.174 0.000 0.783 96 L CB -0.157 41.804 42.059 -0.163 0.000 0.919 96 L HN 0.185 nan 8.230 nan 0.000 0.442 97 I N -1.333 119.008 120.570 -0.381 0.000 2.405 97 I HA -0.161 4.008 4.170 -0.001 0.000 0.236 97 I C 2.141 178.102 176.117 -0.260 0.000 1.071 97 I CA 0.845 61.879 61.300 -0.442 0.000 1.398 97 I CB -0.282 37.234 38.000 -0.807 0.000 1.162 97 I HN -0.002 nan 8.210 nan 0.000 0.432 98 F N 1.444 121.395 119.950 0.001 0.000 2.269 98 F HA -0.109 4.418 4.527 -0.001 0.000 0.301 98 F C 2.521 178.320 175.800 -0.001 0.000 1.082 98 F CA 0.822 58.854 58.000 0.054 0.000 1.360 98 F CB -1.365 37.666 39.000 0.052 0.000 1.041 98 F HN 0.034 nan 8.300 nan 0.000 0.512 99 A N -0.438 122.442 122.820 0.099 0.000 2.119 99 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 99 A C 1.592 179.183 177.584 0.011 0.000 1.153 99 A CA 1.135 53.200 52.037 0.047 0.000 0.692 99 A CB -0.505 18.501 19.000 0.010 0.000 0.799 99 A HN 0.336 nan 8.150 nan 0.000 0.458 100 N N -0.301 118.394 118.700 -0.007 0.000 2.282 100 N HA 0.333 5.072 4.740 -0.001 0.000 0.240 100 N C -0.197 175.287 175.510 -0.043 0.000 1.182 100 N CA 0.472 53.499 53.050 -0.038 0.000 0.874 100 N CB 0.836 39.282 38.487 -0.070 0.000 1.126 100 N HN 0.395 nan 8.380 nan 0.000 0.516 101 A N 0.690 123.502 122.820 -0.013 0.000 2.306 101 A HA 0.735 5.055 4.320 -0.001 0.000 0.330 101 A C -0.286 177.192 177.584 -0.176 0.000 1.146 101 A CA -0.364 51.620 52.037 -0.089 0.000 0.827 101 A CB 0.823 19.834 19.000 0.019 0.000 1.178 101 A HN 0.249 nan 8.150 nan 0.000 0.490 102 N N -0.774 117.754 118.700 -0.287 0.000 2.484 102 N HA 0.529 5.269 4.740 -0.001 0.000 0.269 102 N C -1.635 173.675 175.510 -0.333 0.000 1.237 102 N CA -0.455 52.453 53.050 -0.238 0.000 0.838 102 N CB 1.303 39.725 38.487 -0.109 0.000 1.593 102 N HN 0.478 nan 8.380 nan 0.000 0.485 103 F N 0.983 120.848 119.950 -0.141 0.000 2.384 103 F HA 0.556 5.083 4.527 -0.001 0.000 0.338 103 F C 0.083 175.822 175.800 -0.102 0.000 1.103 103 F CA -0.317 57.606 58.000 -0.129 0.000 1.157 103 F CB 1.016 39.958 39.000 -0.097 0.000 1.167 103 F HN 0.004 nan 8.300 nan 0.000 0.529 104 V N 3.054 123.024 119.914 0.094 0.000 2.733 104 V HA 0.250 4.370 4.120 -0.001 0.000 0.306 104 V C -0.866 175.238 176.094 0.018 0.000 1.084 104 V CA -1.164 61.148 62.300 0.020 0.000 0.905 104 V CB 2.018 33.813 31.823 -0.046 0.000 1.010 104 V HN 0.535 nan 8.190 nan 0.000 0.424 105 D N 2.610 123.013 120.400 0.006 0.000 2.304 105 D HA 0.318 4.958 4.640 -0.001 0.000 0.250 105 D C -0.205 176.082 176.300 -0.021 0.000 1.107 105 D CA -0.058 53.941 54.000 -0.003 0.000 0.885 105 D CB 2.385 43.180 40.800 -0.009 0.000 1.192 105 D HN 0.263 nan 8.370 nan 0.000 0.436 106 V N 3.829 123.731 119.914 -0.020 0.000 2.405 106 V HA 0.002 4.122 4.120 -0.001 0.000 0.264 106 V C 0.639 176.724 176.094 -0.015 0.000 1.048 106 V CA -0.716 61.566 62.300 -0.030 0.000 0.966 106 V CB 0.660 32.472 31.823 -0.019 0.000 1.015 106 V HN 0.526 nan 8.190 nan 0.000 0.477 107 D N 3.556 123.945 120.400 -0.019 0.000 2.349 107 D HA -0.032 4.608 4.640 -0.001 0.000 0.239 107 D C 1.565 177.860 176.300 -0.007 0.000 1.315 107 D CA 0.391 54.383 54.000 -0.013 0.000 0.937 107 D CB 0.439 41.230 40.800 -0.015 0.000 1.133 107 D HN 0.545 nan 8.370 nan 0.000 0.489 108 T N -2.681 111.869 114.554 -0.006 0.000 2.737 108 T HA -0.192 4.157 4.350 -0.001 0.000 0.269 108 T C 1.746 176.445 174.700 -0.001 0.000 1.040 108 T CA 1.523 63.622 62.100 -0.002 0.000 1.142 108 T CB -0.770 68.097 68.868 -0.003 0.000 0.861 108 T HN 0.586 nan 8.240 nan 0.000 0.456 109 A N 0.740 123.558 122.820 -0.004 0.000 2.259 109 A HA 0.584 4.903 4.320 -0.001 0.000 0.208 109 A C 1.984 179.565 177.584 -0.005 0.000 1.201 109 A CA 0.561 52.596 52.037 -0.003 0.000 0.824 109 A CB -1.128 17.868 19.000 -0.005 0.000 0.838 109 A HN 1.441 nan 8.150 nan 0.000 0.485 110 G N -0.606 108.191 108.800 -0.005 0.000 2.143 110 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.248 110 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.248 110 G C 0.206 175.091 174.900 -0.026 0.000 0.991 110 G CA 0.368 45.464 45.100 -0.007 0.000 0.689 110 G HN 0.662 nan 8.290 nan 0.000 0.522 111 R N -0.968 119.516 120.500 -0.028 0.000 2.500 111 R HA 0.687 5.026 4.340 -0.001 0.000 0.277 111 R C -0.163 176.106 176.300 -0.051 0.000 1.026 111 R CA -0.585 55.492 56.100 -0.038 0.000 1.058 111 R CB 1.896 32.179 30.300 -0.027 0.000 1.078 111 R HN 0.119 nan 8.270 nan 0.000 0.509 112 V N 3.320 123.195 119.914 -0.065 0.000 2.531 112 V HA 0.265 4.384 4.120 -0.001 0.000 0.301 112 V C -0.623 175.434 176.094 -0.063 0.000 1.034 112 V CA -0.796 61.457 62.300 -0.078 0.000 0.865 112 V CB 1.850 33.599 31.823 -0.123 0.000 0.995 112 V HN 0.577 nan 8.190 nan 0.000 0.424 113 L N 6.154 127.346 121.223 -0.052 0.000 2.261 113 L HA 0.538 4.878 4.340 -0.001 0.000 0.289 113 L C -0.375 176.465 176.870 -0.051 0.000 1.059 113 L CA -0.296 54.518 54.840 -0.044 0.000 0.816 113 L CB 0.584 42.623 42.059 -0.033 0.000 1.191 113 L HN 0.565 nan 8.230 nan 0.000 0.431 114 I N 7.381 127.919 120.570 -0.052 0.000 2.416 114 I HA 0.200 4.370 4.170 -0.001 0.000 0.288 114 I C -1.881 174.206 176.117 -0.049 0.000 1.051 114 I CA -1.806 59.459 61.300 -0.058 0.000 1.375 114 I CB 0.793 38.758 38.000 -0.059 0.000 1.407 114 I HN 0.436 nan 8.210 nan 0.000 0.516 115 P HA 0.031 nan 4.420 nan 0.000 0.267 115 P C 0.282 177.557 177.300 -0.041 0.000 1.200 115 P CA -0.071 63.003 63.100 -0.044 0.000 0.772 115 P CB 0.453 32.123 31.700 -0.050 0.000 0.855 116 N N 2.743 121.423 118.700 -0.033 0.000 2.037 116 N HA -0.234 4.506 4.740 -0.001 0.000 0.196 116 N C 1.355 176.845 175.510 -0.034 0.000 1.034 116 N CA 2.248 55.281 53.050 -0.029 0.000 0.861 116 N CB -1.102 37.371 38.487 -0.023 0.000 1.039 116 N HN 0.627 nan 8.380 nan 0.000 0.427 117 N N 0.714 119.392 118.700 -0.036 0.000 2.061 117 N HA -0.149 4.590 4.740 -0.001 0.000 0.193 117 N C 1.522 177.001 175.510 -0.052 0.000 1.030 117 N CA 1.110 54.135 53.050 -0.041 0.000 0.856 117 N CB -0.487 37.976 38.487 -0.041 0.000 1.023 117 N HN 0.023 nan 8.380 nan 0.000 0.424 118 L N 0.546 121.734 121.223 -0.059 0.000 2.093 118 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 118 L C 2.261 179.089 176.870 -0.069 0.000 1.085 118 L CA 0.894 55.689 54.840 -0.074 0.000 0.755 118 L CB -0.733 41.276 42.059 -0.083 0.000 0.904 118 L HN 0.332 nan 8.230 nan 0.000 0.435 119 I N -0.093 120.444 120.570 -0.054 0.000 2.208 119 I HA -0.308 3.862 4.170 -0.001 0.000 0.245 119 I C 2.156 178.249 176.117 -0.039 0.000 1.097 119 I CA 1.285 62.559 61.300 -0.043 0.000 1.363 119 I CB -1.058 36.924 38.000 -0.031 0.000 1.051 119 I HN 0.406 nan 8.210 nan 0.000 0.413 120 N N 0.998 119.676 118.700 -0.037 0.000 2.142 120 N HA -0.155 4.584 4.740 -0.001 0.000 0.186 120 N C 1.384 176.870 175.510 -0.039 0.000 1.023 120 N CA 1.308 54.339 53.050 -0.031 0.000 0.852 120 N CB -0.323 38.148 38.487 -0.027 0.000 0.998 120 N HN 0.353 nan 8.380 nan 0.000 0.424 121 D N 0.997 121.364 120.400 -0.055 0.000 2.149 121 D HA -0.075 4.564 4.640 -0.001 0.000 0.198 121 D C 1.293 177.543 176.300 -0.084 0.000 0.990 121 D CA 0.858 54.816 54.000 -0.070 0.000 0.839 121 D CB -0.163 40.583 40.800 -0.089 0.000 0.948 121 D HN 0.255 nan 8.370 nan 0.000 0.460 122 A N -0.001 122.764 122.820 -0.092 0.000 2.345 122 A HA 0.053 4.372 4.320 -0.001 0.000 0.225 122 A C 0.398 177.952 177.584 -0.050 0.000 1.243 122 A CA -0.124 51.847 52.037 -0.110 0.000 0.875 122 A CB -0.007 18.904 19.000 -0.149 0.000 0.929 122 A HN -0.079 nan 8.150 nan 0.000 0.502 123 K N -0.970 119.414 120.400 -0.027 0.000 3.035 123 K HA -0.181 4.139 4.320 -0.001 0.000 0.262 123 K C -0.580 176.028 176.600 0.013 0.000 1.024 123 K CA 0.359 56.647 56.287 0.001 0.000 0.748 123 K CB -2.153 30.360 32.500 0.022 0.000 1.247 123 K HN 0.370 nan 8.250 nan 0.000 0.482 124 L N 0.825 122.047 121.223 -0.001 0.000 2.410 124 L HA 0.061 4.401 4.340 -0.001 0.000 0.273 124 L C 1.511 178.388 176.870 0.012 0.000 1.152 124 L CA 0.904 55.749 54.840 0.009 0.000 0.855 124 L CB 0.733 42.786 42.059 -0.009 0.000 1.129 124 L HN 0.271 nan 8.230 nan 0.000 0.463 125 D N 1.959 122.373 120.400 0.024 0.000 3.106 125 D HA 0.215 4.855 4.640 -0.001 0.000 0.216 125 D C -0.341 175.971 176.300 0.021 0.000 1.540 125 D CA 0.106 54.118 54.000 0.021 0.000 1.389 125 D CB 0.657 41.473 40.800 0.027 0.000 1.080 125 D HN 0.333 nan 8.370 nan 0.000 0.270 126 K N 0.240 120.658 120.400 0.030 0.000 2.543 126 K HA 0.335 4.655 4.320 -0.001 0.000 0.255 126 K C -1.654 174.971 176.600 0.041 0.000 0.934 126 K CA -0.394 55.910 56.287 0.029 0.000 0.810 126 K CB 1.412 33.927 32.500 0.025 0.000 1.315 126 K HN 0.228 nan 8.250 nan 0.000 0.433 127 E N 3.424 123.650 120.200 0.043 0.000 6.912 127 E HA -0.116 4.234 4.350 -0.001 0.000 0.189 127 E C -0.864 175.778 176.600 0.071 0.000 1.039 127 E CA 0.182 56.615 56.400 0.055 0.000 1.563 127 E CB -0.282 29.452 29.700 0.057 0.000 0.928 127 E HN 0.375 nan 8.360 nan 0.000 0.296 128 I N 2.101 122.712 120.570 0.068 0.000 2.750 128 I HA 0.520 4.690 4.170 -0.001 0.000 0.308 128 I C 0.573 176.741 176.117 0.085 0.000 1.016 128 I CA -0.891 60.457 61.300 0.080 0.000 1.098 128 I CB 1.908 39.941 38.000 0.054 0.000 1.279 128 I HN 0.167 nan 8.210 nan 0.000 0.454 129 V N 5.585 125.554 119.914 0.091 0.000 2.443 129 V HA 0.415 4.534 4.120 -0.001 0.000 0.293 129 V C -0.170 175.940 176.094 0.026 0.000 1.021 129 V CA -0.555 61.759 62.300 0.024 0.000 0.848 129 V CB 2.065 33.822 31.823 -0.110 0.000 0.998 129 V HN 0.399 nan 8.190 nan 0.000 0.424 130 L N 6.594 127.867 121.223 0.082 0.000 2.282 130 L HA 0.664 5.004 4.340 -0.001 0.000 0.288 130 L C -0.337 176.620 176.870 0.145 0.000 1.033 130 L CA -0.503 54.407 54.840 0.117 0.000 0.807 130 L CB 1.500 43.622 42.059 0.105 0.000 1.209 130 L HN 0.651 nan 8.230 nan 0.000 0.423 131 I N -0.185 120.423 120.570 0.063 0.000 2.465 131 I HA 0.679 4.849 4.170 -0.001 0.000 0.291 131 I C 0.366 176.515 176.117 0.054 0.000 1.014 131 I CA -0.672 60.645 61.300 0.028 0.000 1.093 131 I CB 1.825 39.751 38.000 -0.124 0.000 1.267 131 I HN 0.523 nan 8.210 nan 0.000 0.431 132 G N 4.648 113.495 108.800 0.078 0.000 2.403 132 G HA2 0.312 4.272 3.960 -0.001 0.000 0.259 132 G HA3 0.312 4.272 3.960 -0.001 0.000 0.259 132 G C -0.014 174.843 174.900 -0.071 0.000 1.244 132 G CA -0.268 44.823 45.100 -0.014 0.000 0.849 132 G HN 0.724 nan 8.290 nan 0.000 0.532 133 Q N 2.236 121.919 119.800 -0.195 0.000 2.155 133 Q HA 0.170 4.510 4.340 -0.001 0.000 0.273 133 Q C 0.655 176.643 176.000 -0.019 0.000 0.857 133 Q CA -0.857 54.829 55.803 -0.195 0.000 1.116 133 Q CB -0.102 28.267 28.738 -0.614 0.000 1.209 133 Q HN 0.776 nan 8.270 nan 0.000 0.460 134 F N 0.692 120.532 119.950 -0.185 0.000 2.557 134 F HA -0.528 3.998 4.527 -0.001 0.000 0.706 134 F C 1.314 177.030 175.800 -0.140 0.000 0.486 134 F CA 2.511 60.428 58.000 -0.139 0.000 0.712 134 F CB -0.584 38.393 39.000 -0.039 0.000 1.599 134 F HN 0.262 nan 8.300 nan 0.000 0.268 135 D N -0.484 120.147 120.400 0.384 0.000 2.097 135 D HA -0.058 4.582 4.640 -0.001 0.000 0.197 135 D C 0.795 177.276 176.300 0.301 0.000 0.984 135 D CA 1.998 56.230 54.000 0.387 0.000 0.826 135 D CB -0.218 40.843 40.800 0.436 0.000 0.973 135 D HN 0.700 nan 8.370 nan 0.000 0.460 136 H N -1.989 117.128 119.070 0.079 0.000 3.048 136 H HA 0.548 5.103 4.556 -0.001 0.000 0.296 136 H C -1.025 174.337 175.328 0.055 0.000 1.508 136 H CA -0.996 55.107 56.048 0.092 0.000 1.250 136 H CB 1.190 30.999 29.762 0.078 0.000 1.896 136 H HN -0.000 nan 8.280 nan 0.000 0.604 137 L N 0.095 121.382 121.223 0.106 0.000 2.381 137 L HA 0.504 4.843 4.340 -0.001 0.000 0.268 137 L C -1.067 175.866 176.870 0.104 0.000 0.997 137 L CA -0.606 54.257 54.840 0.037 0.000 0.818 137 L CB 2.440 44.596 42.059 0.161 0.000 1.310 137 L HN 0.705 nan 8.230 nan 0.000 0.416 138 E N 4.755 125.009 120.200 0.091 0.000 2.212 138 E HA 0.477 4.827 4.350 -0.001 0.000 0.268 138 E C -1.215 175.460 176.600 0.124 0.000 0.902 138 E CA -0.727 55.753 56.400 0.133 0.000 0.779 138 E CB 2.955 32.819 29.700 0.274 0.000 1.172 138 E HN 0.508 nan 8.360 nan 0.000 0.409 139 I N 2.413 122.978 120.570 -0.008 0.000 2.339 139 I HA 0.332 4.501 4.170 -0.001 0.000 0.290 139 I C -0.920 175.162 176.117 -0.060 0.000 0.994 139 I CA -0.543 60.758 61.300 0.003 0.000 1.191 139 I CB 0.637 38.604 38.000 -0.054 0.000 1.343 139 I HN 0.355 nan 8.210 nan 0.000 0.458 140 W N 3.951 125.199 121.300 -0.087 0.000 2.781 140 W HA 0.323 4.983 4.660 -0.001 0.000 0.345 140 W C -0.238 176.280 176.519 -0.003 0.000 1.085 140 W CA -0.559 56.757 57.345 -0.049 0.000 1.198 140 W CB 1.066 30.474 29.460 -0.087 0.000 1.423 140 W HN 0.360 nan 8.180 nan 0.000 0.532 141 D N 1.784 122.369 120.400 0.308 0.000 2.351 141 D HA 0.060 4.699 4.640 -0.001 0.000 0.251 141 D C 1.286 177.751 176.300 0.275 0.000 1.137 141 D CA 0.152 54.278 54.000 0.210 0.000 0.879 141 D CB 1.267 42.165 40.800 0.163 0.000 1.181 141 D HN 0.417 nan 8.370 nan 0.000 0.448 142 K N 3.093 123.611 120.400 0.197 0.000 2.059 142 K HA -0.313 4.006 4.320 -0.001 0.000 0.212 142 K C 1.599 178.319 176.600 0.200 0.000 1.050 142 K CA 1.551 57.955 56.287 0.194 0.000 0.927 142 K CB 0.020 32.597 32.500 0.128 0.000 0.714 142 K HN 0.274 nan 8.250 nan 0.000 0.447 143 K N 0.811 121.307 120.400 0.159 0.000 1.991 143 K HA -0.146 4.174 4.320 -0.001 0.000 0.212 143 K C 1.968 178.672 176.600 0.172 0.000 1.049 143 K CA 1.523 57.890 56.287 0.133 0.000 0.932 143 K CB -0.641 31.922 32.500 0.105 0.000 0.717 143 K HN 0.097 nan 8.250 nan 0.000 0.441 144 L N 0.253 121.619 121.223 0.238 0.000 2.043 144 L HA -0.188 4.152 4.340 -0.001 0.000 0.212 144 L C 2.331 179.441 176.870 0.400 0.000 1.075 144 L CA 1.794 56.829 54.840 0.324 0.000 0.752 144 L CB -1.067 41.219 42.059 0.378 0.000 0.891 144 L HN 0.328 nan 8.230 nan 0.000 0.432 145 Y N 0.782 121.219 120.300 0.228 0.000 2.114 145 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 145 Y C 2.473 178.316 175.900 -0.095 0.000 1.143 145 Y CA 1.852 59.838 58.100 -0.190 0.000 1.135 145 Y CB -0.323 37.928 38.460 -0.348 0.000 0.980 145 Y HN 0.326 nan 8.280 nan 0.000 0.499 146 E N -0.328 119.811 120.200 -0.101 0.000 2.118 146 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 146 E C 1.697 178.217 176.600 -0.133 0.000 0.992 146 E CA 1.298 57.589 56.400 -0.181 0.000 0.804 146 E CB -0.171 29.502 29.700 -0.044 0.000 0.741 146 E HN 0.562 nan 8.360 nan 0.000 0.458 147 D N 0.092 120.482 120.400 -0.016 0.000 2.144 147 D HA -0.151 4.489 4.640 -0.001 0.000 0.200 147 D C 1.729 178.030 176.300 0.002 0.000 0.978 147 D CA 0.805 54.812 54.000 0.013 0.000 0.833 147 D CB -0.345 40.505 40.800 0.083 0.000 0.961 147 D HN 0.206 nan 8.370 nan 0.000 0.470 148 Y N 1.268 121.511 120.300 -0.095 0.000 2.145 148 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 148 Y C 2.060 177.838 175.900 -0.204 0.000 1.145 148 Y CA 1.168 59.210 58.100 -0.097 0.000 1.148 148 Y CB -0.391 37.996 38.460 -0.121 0.000 0.981 148 Y HN -0.139 nan 8.280 nan 0.000 0.507 149 L N 0.361 121.348 121.223 -0.394 0.000 2.046 149 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 149 L C 2.711 179.394 176.870 -0.311 0.000 1.077 149 L CA 1.884 56.456 54.840 -0.447 0.000 0.747 149 L CB -1.649 40.106 42.059 -0.508 0.000 0.896 149 L HN 0.374 nan 8.230 nan 0.000 0.432 150 A N -0.566 122.118 122.820 -0.226 0.000 1.865 150 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 150 A C 1.702 179.197 177.584 -0.148 0.000 1.191 150 A CA 1.655 53.601 52.037 -0.150 0.000 0.623 150 A CB -0.595 18.346 19.000 -0.097 0.000 0.826 150 A HN 0.516 nan 8.150 nan 0.000 0.444 151 N N -0.471 118.132 118.700 -0.161 0.000 2.307 151 N HA 0.266 5.006 4.740 -0.001 0.000 0.278 151 N C 0.279 175.648 175.510 -0.236 0.000 1.313 151 N CA 0.977 53.938 53.050 -0.149 0.000 0.938 151 N CB -0.447 37.975 38.487 -0.108 0.000 1.057 151 N HN 0.552 nan 8.380 nan 0.000 0.479 152 S N -0.541 115.008 115.700 -0.251 0.000 3.030 152 S HA -0.161 4.309 4.470 -0.001 0.000 0.855 152 S C -0.329 174.158 174.600 -0.188 0.000 0.973 152 S CA 0.045 58.062 58.200 -0.305 0.000 1.342 152 S CB -1.053 61.805 63.200 -0.570 0.000 0.961 152 S HN 0.414 nan 8.310 nan 0.000 0.275 153 E N 2.792 122.915 120.200 -0.128 0.000 2.435 153 E HA 0.394 4.743 4.350 -0.001 0.000 0.254 153 E C 1.013 177.563 176.600 -0.083 0.000 1.289 153 E CA 0.110 56.458 56.400 -0.086 0.000 0.983 153 E CB 0.354 30.020 29.700 -0.056 0.000 1.010 153 E HN 0.911 nan 8.360 nan 0.000 0.509 154 S N 0.110 115.774 115.700 -0.060 0.000 2.600 154 S HA -0.015 4.454 4.470 -0.001 0.000 0.265 154 S C 0.925 175.503 174.600 -0.038 0.000 1.325 154 S CA -0.646 57.523 58.200 -0.050 0.000 1.002 154 S CB 0.694 63.871 63.200 -0.039 0.000 0.921 154 S HN 0.509 nan 8.310 nan 0.000 0.554 155 L N 0.995 122.199 121.223 -0.031 0.000 2.017 155 L HA 0.008 4.348 4.340 -0.001 0.000 0.208 155 L C 2.307 179.170 176.870 -0.012 0.000 1.073 155 L CA 2.019 56.849 54.840 -0.017 0.000 0.745 155 L CB -1.338 40.713 42.059 -0.014 0.000 0.894 155 L HN 0.832 nan 8.230 nan 0.000 0.432 156 E N -0.986 119.205 120.200 -0.015 0.000 2.072 156 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 156 E C 2.075 178.667 176.600 -0.012 0.000 0.985 156 E CA 1.720 58.112 56.400 -0.012 0.000 0.801 156 E CB -0.675 29.017 29.700 -0.013 0.000 0.750 156 E HN 0.460 nan 8.360 nan 0.000 0.452 157 T N 0.381 114.926 114.554 -0.016 0.000 2.643 157 T HA -0.138 4.211 4.350 -0.001 0.000 0.264 157 T C 2.032 176.725 174.700 -0.011 0.000 1.045 157 T CA 1.488 63.579 62.100 -0.015 0.000 1.155 157 T CB -0.445 68.410 68.868 -0.022 0.000 0.863 157 T HN -0.035 nan 8.240 nan 0.000 0.420 158 V N 1.846 121.753 119.914 -0.011 0.000 2.287 158 V HA -0.198 3.921 4.120 -0.001 0.000 0.248 158 V C 2.912 179.008 176.094 0.002 0.000 1.053 158 V CA 1.791 64.089 62.300 -0.003 0.000 1.027 158 V CB -1.303 30.520 31.823 0.001 0.000 0.646 158 V HN 0.550 nan 8.190 nan 0.000 0.447 159 A N -0.170 122.651 122.820 0.001 0.000 1.908 159 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 159 A C 2.175 179.759 177.584 -0.000 0.000 1.181 159 A CA 2.108 54.146 52.037 0.002 0.000 0.627 159 A CB -0.576 18.424 19.000 0.000 0.000 0.818 159 A HN 0.548 nan 8.150 nan 0.000 0.445 160 E N 0.105 120.303 120.200 -0.003 0.000 2.209 160 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 160 E C 2.010 178.608 176.600 -0.002 0.000 0.993 160 E CA 1.173 57.571 56.400 -0.004 0.000 0.819 160 E CB -0.188 29.509 29.700 -0.005 0.000 0.745 160 E HN 0.618 nan 8.360 nan 0.000 0.477 161 R N -0.583 119.917 120.500 -0.001 0.000 2.299 161 R HA 0.070 4.410 4.340 -0.001 0.000 0.197 161 R C 0.527 176.828 176.300 0.001 0.000 0.971 161 R CA -0.031 56.069 56.100 -0.000 0.000 1.030 161 R CB -0.023 30.277 30.300 0.000 0.000 0.932 161 R HN 0.216 nan 8.270 nan 0.000 0.477 162 M N 0.000 119.601 119.600 0.002 0.000 2.572 162 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 162 M CA 0.000 55.302 55.300 0.003 0.000 0.988 162 M CB 0.000 32.602 32.600 0.003 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411