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 1g16_1_B DATA FIRST_RESID 19 DATA SEQUENCE SIXKILLIGD SGVGKSCLLV RFVEDKFNPX XXXXXXIDFK IKTVDINGKK DATA SEQUENCE VKLQIWDTAG QERFRTITTA YYRGAXGIIL VYDITDERTF TNIKQWFKTV DATA SEQUENCE NEHANDEAQL LLVGNKSDXE TRVVTADQGE ALAKELGIPF IESSAKNDDN DATA SEQUENCE VNEIFFTLAK LIQEKIDS 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.595 174.600 -0.008 0.000 1.055 19 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 19 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 23 I N 4.823 125.459 120.570 0.110 0.000 2.498 23 I HA 0.388 4.559 4.170 0.001 0.000 0.290 23 I C -1.022 175.184 176.117 0.148 0.000 1.032 23 I CA -1.209 60.158 61.300 0.112 0.000 1.073 23 I CB 1.627 39.721 38.000 0.158 0.000 1.251 23 I HN 0.374 nan 8.210 nan 0.000 0.426 24 L N 6.570 127.839 121.223 0.077 0.000 2.334 24 L HA 0.559 4.900 4.340 0.001 0.000 0.273 24 L C -0.542 176.392 176.870 0.106 0.000 1.013 24 L CA -0.439 54.452 54.840 0.085 0.000 0.816 24 L CB 1.691 43.741 42.059 -0.014 0.000 1.278 24 L HN 0.399 nan 8.230 nan 0.000 0.431 25 L N 4.144 125.446 121.223 0.132 0.000 2.298 25 L HA 0.593 4.933 4.340 0.001 0.000 0.284 25 L C -0.651 176.211 176.870 -0.014 0.000 1.013 25 L CA -0.046 54.833 54.840 0.066 0.000 0.824 25 L CB 1.200 43.324 42.059 0.109 0.000 1.221 25 L HN 0.449 nan 8.230 nan 0.000 0.418 26 I N 2.148 122.641 120.570 -0.129 0.000 2.785 26 I HA 0.897 5.067 4.170 0.001 0.000 0.302 26 I C 0.256 176.007 176.117 -0.610 0.000 1.069 26 I CA -0.664 60.410 61.300 -0.377 0.000 1.045 26 I CB 2.306 40.114 38.000 -0.320 0.000 1.236 26 I HN 0.669 nan 8.210 nan 0.000 0.429 27 G N 2.726 110.837 108.800 -1.148 0.000 2.353 27 G HA2 0.077 4.038 3.960 0.001 0.000 0.308 27 G HA3 0.077 4.038 3.960 0.001 0.000 0.308 27 G C -1.898 172.751 174.900 -0.420 0.000 1.418 27 G CA -1.002 43.486 45.100 -1.021 0.000 0.966 27 G HN 0.457 nan 8.290 nan 0.000 0.638 28 D N 0.109 120.622 120.400 0.187 0.000 2.443 28 D HA 0.385 5.026 4.640 0.001 0.000 0.234 28 D C 1.085 177.483 176.300 0.163 0.000 1.172 28 D CA 0.795 55.010 54.000 0.359 0.000 0.878 28 D CB 1.226 42.233 40.800 0.344 0.000 1.204 28 D HN 0.499 nan 8.370 nan 0.000 0.453 29 S N 0.090 115.887 115.700 0.162 0.000 2.572 29 S HA 0.395 4.866 4.470 0.001 0.000 0.279 29 S C 1.282 175.943 174.600 0.102 0.000 1.341 29 S CA 0.477 58.739 58.200 0.104 0.000 1.043 29 S CB 0.393 63.654 63.200 0.101 0.000 0.887 29 S HN 0.717 nan 8.310 nan 0.000 0.516 30 G N 1.767 110.617 108.800 0.082 0.000 2.175 30 G HA2 -0.279 3.682 3.960 0.001 0.000 0.244 30 G HA3 -0.279 3.682 3.960 0.001 0.000 0.244 30 G C 0.714 175.667 174.900 0.089 0.000 0.982 30 G CA 0.582 45.732 45.100 0.084 0.000 0.641 30 G HN 1.703 nan 8.290 nan 0.000 0.527 31 V N -2.082 117.884 119.914 0.087 0.000 3.129 31 V HA 0.562 4.682 4.120 0.001 0.000 0.259 31 V C 1.879 178.010 176.094 0.062 0.000 1.116 31 V CA 1.634 63.983 62.300 0.082 0.000 1.127 31 V CB -0.051 31.825 31.823 0.088 0.000 0.742 31 V HN 2.245 nan 8.190 nan 0.000 0.474 32 G N 0.217 109.059 108.800 0.071 0.000 2.145 32 G HA2 -0.196 3.765 3.960 0.001 0.000 0.145 32 G HA3 -0.196 3.765 3.960 0.001 0.000 0.145 32 G C 0.550 175.500 174.900 0.083 0.000 1.017 32 G CA 0.265 45.419 45.100 0.090 0.000 0.682 32 G HN 0.462 nan 8.290 nan 0.000 0.504 33 K N 0.634 121.070 120.400 0.060 0.000 2.009 33 K HA -0.066 4.254 4.320 0.001 0.000 0.210 33 K C 2.612 179.270 176.600 0.098 0.000 1.049 33 K CA 1.825 58.150 56.287 0.064 0.000 0.929 33 K CB -0.292 32.227 32.500 0.031 0.000 0.714 33 K HN 0.311 nan 8.250 nan 0.000 0.440 34 S N 0.843 116.593 115.700 0.082 0.000 2.399 34 S HA -0.160 4.311 4.470 0.001 0.000 0.231 34 S C 2.221 176.878 174.600 0.095 0.000 1.022 34 S CA 1.094 59.342 58.200 0.079 0.000 0.983 34 S CB -0.406 62.824 63.200 0.050 0.000 0.803 34 S HN 0.354 nan 8.310 nan 0.000 0.480 35 C N 1.135 120.505 119.300 0.118 0.000 2.457 35 C HA 0.145 4.606 4.460 0.001 0.000 0.278 35 C C 2.480 177.596 174.990 0.209 0.000 1.309 35 C CA 0.205 59.328 59.018 0.176 0.000 1.735 35 C CB -1.399 26.510 27.740 0.282 0.000 1.992 35 C HN 0.535 nan 8.230 nan 0.000 0.493 36 L N 0.053 121.389 121.223 0.190 0.000 2.093 36 L HA -0.142 4.199 4.340 0.001 0.000 0.208 36 L C 2.499 179.538 176.870 0.282 0.000 1.085 36 L CA 0.946 55.919 54.840 0.223 0.000 0.755 36 L CB -0.566 41.608 42.059 0.191 0.000 0.904 36 L HN 0.305 nan 8.230 nan 0.000 0.435 37 L N -0.704 120.659 121.223 0.233 0.000 2.056 37 L HA -0.138 4.203 4.340 0.001 0.000 0.207 37 L C 2.355 179.297 176.870 0.119 0.000 1.078 37 L CA 1.666 56.614 54.840 0.179 0.000 0.749 37 L CB -0.455 41.687 42.059 0.138 0.000 0.901 37 L HN -0.070 nan 8.230 nan 0.000 0.433 38 V N -0.004 119.972 119.914 0.104 0.000 2.343 38 V HA -0.262 3.859 4.120 0.001 0.000 0.247 38 V C 2.795 178.941 176.094 0.087 0.000 1.051 38 V CA 1.856 64.195 62.300 0.064 0.000 1.036 38 V CB -0.755 31.100 31.823 0.052 0.000 0.654 38 V HN 0.510 nan 8.190 nan 0.000 0.451 39 R N 0.139 120.732 120.500 0.155 0.000 2.096 39 R HA -0.165 4.175 4.340 0.001 0.000 0.235 39 R C 2.021 178.422 176.300 0.168 0.000 1.127 39 R CA 1.823 58.023 56.100 0.166 0.000 0.968 39 R CB -0.881 29.537 30.300 0.197 0.000 0.861 39 R HN 0.437 nan 8.270 nan 0.000 0.440 40 F N -0.223 119.735 119.950 0.012 0.000 2.113 40 F HA -0.042 4.486 4.527 0.001 0.000 0.297 40 F C 1.761 177.495 175.800 -0.110 0.000 1.103 40 F CA 1.435 59.393 58.000 -0.070 0.000 1.248 40 F CB -0.442 38.358 39.000 -0.332 0.000 0.999 40 F HN -0.104 nan 8.300 nan 0.000 0.475 41 V N -0.027 119.713 119.914 -0.291 0.000 2.302 41 V HA -0.128 3.992 4.120 0.001 0.000 0.243 41 V C 2.200 178.163 176.094 -0.218 0.000 1.036 41 V CA 1.916 63.993 62.300 -0.371 0.000 1.020 41 V CB -0.482 31.209 31.823 -0.219 0.000 0.657 41 V HN 0.203 nan 8.190 nan 0.000 0.453 42 E N -1.104 119.030 120.200 -0.110 0.000 2.340 42 E HA 0.013 4.364 4.350 0.001 0.000 0.194 42 E C 0.401 176.981 176.600 -0.034 0.000 0.996 42 E CA 0.265 56.625 56.400 -0.067 0.000 0.869 42 E CB 0.088 29.763 29.700 -0.041 0.000 0.835 42 E HN 0.521 nan 8.360 nan 0.000 0.493 43 D N 1.051 121.448 120.400 -0.006 0.000 2.778 43 D HA -0.143 4.498 4.640 0.001 0.000 0.246 43 D C -0.816 175.515 176.300 0.051 0.000 1.107 43 D CA 0.812 54.831 54.000 0.032 0.000 0.732 43 D CB -0.940 39.866 40.800 0.010 0.000 1.055 43 D HN 0.165 nan 8.370 nan 0.000 0.429 44 K N -0.103 120.346 120.400 0.081 0.000 2.533 44 K HA 0.696 5.017 4.320 0.001 0.000 0.272 44 K C -0.877 175.837 176.600 0.191 0.000 0.985 44 K CA -0.861 55.486 56.287 0.101 0.000 0.876 44 K CB 1.889 34.416 32.500 0.045 0.000 1.452 44 K HN 0.019 nan 8.250 nan 0.000 0.439 45 F N 1.353 121.309 119.950 0.012 0.000 2.608 45 F HA 0.497 5.025 4.527 0.001 0.000 0.309 45 F C -1.778 174.029 175.800 0.010 0.000 1.103 45 F CA -0.415 57.594 58.000 0.015 0.000 0.954 45 F CB 1.971 40.983 39.000 0.018 0.000 1.267 45 F HN 0.506 nan 8.300 nan 0.000 0.444 46 N N 5.251 123.394 118.700 -0.929 0.000 2.554 46 N HA 0.382 5.123 4.740 0.001 0.000 0.271 46 N C -3.104 171.979 175.510 -0.710 0.000 1.081 46 N CA -0.841 51.842 53.050 -0.612 0.000 0.994 46 N CB 2.237 40.568 38.487 -0.261 0.000 1.641 46 N HN 0.452 nan 8.380 nan 0.000 0.511 56 D N 2.168 122.276 120.400 -0.487 0.000 2.491 56 D HA 0.319 4.959 4.640 0.001 0.000 0.228 56 D C -0.296 175.800 176.300 -0.340 0.000 1.183 56 D CA 0.531 54.397 54.000 -0.223 0.000 0.827 56 D CB 0.014 40.898 40.800 0.140 0.000 0.989 56 D HN 0.329 nan 8.370 nan 0.000 0.494 57 F N -1.413 118.191 119.950 -0.576 0.000 2.643 57 F HA 0.635 5.162 4.527 0.001 0.000 0.314 57 F C -0.707 174.860 175.800 -0.387 0.000 1.096 57 F CA -1.301 56.295 58.000 -0.674 0.000 0.953 57 F CB 1.356 39.484 39.000 -1.452 0.000 1.345 57 F HN -0.469 nan 8.300 nan 0.000 0.468 58 K N 1.249 121.675 120.400 0.044 0.000 2.400 58 K HA 0.759 5.079 4.320 0.001 0.000 0.246 58 K C -1.838 174.805 176.600 0.072 0.000 0.995 58 K CA -0.954 55.344 56.287 0.019 0.000 0.840 58 K CB 2.882 35.353 32.500 -0.048 0.000 1.293 58 K HN 0.534 nan 8.250 nan 0.000 0.445 59 I N 1.400 121.984 120.570 0.024 0.000 2.569 59 I HA 0.388 4.559 4.170 0.001 0.000 0.296 59 I C -0.854 175.222 176.117 -0.069 0.000 1.028 59 I CA -0.338 60.958 61.300 -0.006 0.000 1.082 59 I CB 1.905 39.913 38.000 0.013 0.000 1.264 59 I HN 0.450 nan 8.210 nan 0.000 0.429 60 K N 2.877 123.228 120.400 -0.081 0.000 2.550 60 K HA 0.584 4.905 4.320 0.001 0.000 0.252 60 K C -1.495 175.051 176.600 -0.090 0.000 0.943 60 K CA -0.414 55.788 56.287 -0.142 0.000 0.806 60 K CB 1.579 33.892 32.500 -0.311 0.000 1.289 60 K HN 0.639 nan 8.250 nan 0.000 0.435 61 T N 3.019 117.525 114.554 -0.080 0.000 2.799 61 T HA 0.477 4.828 4.350 0.001 0.000 0.286 61 T C -0.496 174.185 174.700 -0.032 0.000 0.973 61 T CA -0.582 61.491 62.100 -0.045 0.000 1.035 61 T CB 0.999 69.850 68.868 -0.029 0.000 0.932 61 T HN 0.431 nan 8.240 nan 0.000 0.469 62 V N 0.188 120.086 119.914 -0.025 0.000 3.141 62 V HA 0.699 4.820 4.120 0.001 0.000 0.312 62 V C -1.013 175.108 176.094 0.046 0.000 1.157 62 V CA -1.156 61.150 62.300 0.009 0.000 1.041 62 V CB 2.381 34.094 31.823 -0.183 0.000 1.071 62 V HN 0.729 nan 8.190 nan 0.000 0.441 63 D N 1.160 121.642 120.400 0.137 0.000 2.233 63 D HA 0.539 5.179 4.640 0.001 0.000 0.240 63 D C -1.088 175.296 176.300 0.140 0.000 1.074 63 D CA -0.233 53.839 54.000 0.120 0.000 0.838 63 D CB 1.540 42.414 40.800 0.123 0.000 1.124 63 D HN 0.644 nan 8.370 nan 0.000 0.475 64 I N 3.796 124.417 120.570 0.085 0.000 2.439 64 I HA 0.130 4.300 4.170 0.001 0.000 0.285 64 I C 0.631 176.786 176.117 0.063 0.000 1.021 64 I CA -0.663 60.686 61.300 0.082 0.000 1.091 64 I CB 1.367 39.396 38.000 0.049 0.000 1.242 64 I HN 0.425 nan 8.210 nan 0.000 0.439 65 N N 5.179 123.919 118.700 0.067 0.000 2.721 65 N HA -0.188 4.552 4.740 0.001 0.000 0.249 65 N C 0.729 176.264 175.510 0.041 0.000 1.072 65 N CA 1.261 54.340 53.050 0.049 0.000 0.710 65 N CB -0.475 38.036 38.487 0.039 0.000 0.993 65 N HN 1.189 nan 8.380 nan 0.000 0.547 66 G N -0.531 108.298 108.800 0.048 0.000 2.198 66 G HA2 -0.291 3.670 3.960 0.001 0.000 0.257 66 G HA3 -0.291 3.670 3.960 0.001 0.000 0.257 66 G C -0.326 174.594 174.900 0.033 0.000 1.042 66 G CA 0.836 45.959 45.100 0.039 0.000 0.791 66 G HN 0.629 nan 8.290 nan 0.000 0.502 67 K N -0.214 120.208 120.400 0.037 0.000 2.513 67 K HA 0.328 4.649 4.320 0.001 0.000 0.251 67 K C -0.304 176.313 176.600 0.028 0.000 0.939 67 K CA -1.163 55.140 56.287 0.028 0.000 0.793 67 K CB 1.622 34.135 32.500 0.022 0.000 1.241 67 K HN -0.041 nan 8.250 nan 0.000 0.431 68 K N 2.129 122.542 120.400 0.022 0.000 2.436 68 K HA 0.132 4.452 4.320 0.001 0.000 0.282 68 K C -0.280 176.325 176.600 0.009 0.000 1.044 68 K CA -0.035 56.263 56.287 0.017 0.000 1.028 68 K CB 0.539 33.046 32.500 0.012 0.000 0.919 68 K HN 0.300 nan 8.250 nan 0.000 0.474 69 V N 3.853 123.769 119.914 0.003 0.000 2.444 69 V HA 0.223 4.344 4.120 0.001 0.000 0.294 69 V C 0.178 176.262 176.094 -0.017 0.000 1.022 69 V CA -0.952 61.344 62.300 -0.007 0.000 0.850 69 V CB 1.750 33.567 31.823 -0.011 0.000 0.992 69 V HN 0.563 nan 8.190 nan 0.000 0.426 70 K N 5.307 125.697 120.400 -0.016 0.000 2.248 70 K HA 0.566 4.887 4.320 0.001 0.000 0.281 70 K C -0.994 175.595 176.600 -0.017 0.000 1.054 70 K CA -0.477 55.798 56.287 -0.021 0.000 0.903 70 K CB 0.644 33.131 32.500 -0.022 0.000 1.077 70 K HN 0.615 nan 8.250 nan 0.000 0.474 71 L N 4.505 125.721 121.223 -0.011 0.000 2.275 71 L HA 0.278 4.619 4.340 0.001 0.000 0.288 71 L C 0.085 176.959 176.870 0.007 0.000 1.046 71 L CA -0.501 54.347 54.840 0.015 0.000 0.805 71 L CB 1.414 43.505 42.059 0.053 0.000 1.193 71 L HN 0.619 nan 8.230 nan 0.000 0.426 72 Q N 4.767 124.572 119.800 0.009 0.000 2.430 72 Q HA 0.444 4.784 4.340 0.001 0.000 0.245 72 Q C -1.013 175.040 176.000 0.089 0.000 1.021 72 Q CA -0.488 55.290 55.803 -0.042 0.000 0.867 72 Q CB 0.900 29.568 28.738 -0.117 0.000 1.210 72 Q HN 0.599 nan 8.270 nan 0.000 0.487 73 I N 3.818 124.430 120.570 0.069 0.000 2.304 73 I HA 0.265 4.436 4.170 0.001 0.000 0.291 73 I C -0.761 175.439 176.117 0.137 0.000 1.018 73 I CA -0.638 60.758 61.300 0.159 0.000 1.260 73 I CB 0.521 38.588 38.000 0.111 0.000 1.390 73 I HN 0.486 nan 8.210 nan 0.000 0.475 74 W N 4.983 126.319 121.300 0.061 0.000 2.417 74 W HA 0.372 5.033 4.660 0.001 0.000 0.317 74 W C -0.027 176.566 176.519 0.123 0.000 1.121 74 W CA -0.152 57.236 57.345 0.072 0.000 1.208 74 W CB 0.781 30.139 29.460 -0.169 0.000 1.253 74 W HN 0.318 nan 8.180 nan 0.000 0.533 75 D N 0.607 121.210 120.400 0.338 0.000 2.375 75 D HA 0.138 4.778 4.640 0.001 0.000 0.247 75 D C 1.354 177.841 176.300 0.312 0.000 1.061 75 D CA -0.271 53.882 54.000 0.255 0.000 0.834 75 D CB 1.575 42.455 40.800 0.134 0.000 1.247 75 D HN 0.424 nan 8.370 nan 0.000 0.489 76 T N 1.824 116.515 114.554 0.228 0.000 2.848 76 T HA -0.160 4.190 4.350 0.001 0.000 0.269 76 T C 1.264 176.001 174.700 0.062 0.000 1.081 76 T CA 0.981 63.133 62.100 0.087 0.000 1.125 76 T CB -0.489 68.348 68.868 -0.051 0.000 0.848 76 T HN 1.087 nan 8.240 nan 0.000 0.503 77 A N 0.473 123.348 122.820 0.092 0.000 2.800 77 A HA 0.187 4.508 4.320 0.001 0.000 0.292 77 A C 1.532 179.158 177.584 0.071 0.000 1.474 77 A CA 0.912 52.996 52.037 0.079 0.000 0.744 77 A CB -2.448 16.613 19.000 0.102 0.000 1.044 77 A HN 2.256 nan 8.150 nan 0.000 0.489 78 G N -1.290 107.542 108.800 0.053 0.000 2.416 78 G HA2 -0.313 3.648 3.960 0.001 0.000 0.301 78 G HA3 -0.313 3.648 3.960 0.001 0.000 0.301 78 G C 0.408 175.357 174.900 0.082 0.000 0.985 78 G CA 1.185 46.323 45.100 0.063 0.000 0.934 78 G HN 1.279 nan 8.290 nan 0.000 0.513 79 Q N -0.782 119.006 119.800 -0.021 0.000 2.194 79 Q HA 0.091 4.432 4.340 0.001 0.000 0.214 79 Q C 1.916 177.621 176.000 -0.491 0.000 0.838 79 Q CA 0.355 56.017 55.803 -0.234 0.000 0.972 79 Q CB 0.315 28.897 28.738 -0.260 0.000 1.131 79 Q HN 0.766 nan 8.270 nan 0.000 0.498 80 E N 0.471 120.558 120.200 -0.189 0.000 2.502 80 E HA -0.084 4.266 4.350 0.001 0.000 0.194 80 E C 1.007 177.603 176.600 -0.007 0.000 1.062 80 E CA 0.292 56.654 56.400 -0.064 0.000 0.867 80 E CB 0.152 29.926 29.700 0.124 0.000 0.888 80 E HN 0.280 nan 8.360 nan 0.000 0.510 81 R N 0.067 120.553 120.500 -0.023 0.000 2.280 81 R HA 0.117 4.458 4.340 0.001 0.000 0.195 81 R C 1.053 177.430 176.300 0.129 0.000 0.935 81 R CA 0.731 56.878 56.100 0.078 0.000 1.033 81 R CB 0.007 30.387 30.300 0.134 0.000 0.964 81 R HN 0.270 nan 8.270 nan 0.000 0.489 82 F N -0.465 119.500 119.950 0.026 0.000 2.817 82 F HA 0.438 4.965 4.527 0.001 0.000 0.333 82 F C 0.183 175.984 175.800 0.002 0.000 1.085 82 F CA -0.796 57.211 58.000 0.011 0.000 1.170 82 F CB 0.623 39.628 39.000 0.008 0.000 1.066 82 F HN -0.282 nan 8.300 nan 0.000 0.564 83 R N 1.112 121.426 120.500 -0.309 0.000 2.825 83 R HA 0.179 4.520 4.340 0.001 0.000 0.274 83 R C -1.271 174.890 176.300 -0.233 0.000 1.026 83 R CA 0.208 56.194 56.100 -0.189 0.000 0.867 83 R CB 0.085 30.346 30.300 -0.064 0.000 1.268 83 R HN 0.162 nan 8.270 nan 0.000 0.491 84 T N 0.390 114.861 114.554 -0.138 0.000 2.903 84 T HA 0.347 4.697 4.350 0.001 0.000 0.314 84 T C 0.974 175.576 174.700 -0.163 0.000 1.078 84 T CA -0.524 61.501 62.100 -0.125 0.000 1.114 84 T CB 0.033 68.831 68.868 -0.116 0.000 0.987 84 T HN 0.357 nan 8.240 nan 0.000 0.548 85 I N 2.987 123.471 120.570 -0.142 0.000 2.845 85 I HA 0.117 4.288 4.170 0.001 0.000 0.296 85 I C 1.679 177.681 176.117 -0.191 0.000 1.216 85 I CA 0.292 61.430 61.300 -0.269 0.000 1.438 85 I CB -0.438 37.381 38.000 -0.302 0.000 1.342 85 I HN 0.919 nan 8.210 nan 0.000 0.577 86 T N 1.049 115.475 114.554 -0.213 0.000 2.828 86 T HA 0.175 4.526 4.350 0.001 0.000 0.290 86 T C 1.251 175.991 174.700 0.067 0.000 1.019 86 T CA -0.339 61.733 62.100 -0.047 0.000 1.031 86 T CB 0.693 69.551 68.868 -0.017 0.000 1.001 86 T HN 0.677 nan 8.240 nan 0.000 0.531 87 T N 1.625 116.247 114.554 0.113 0.000 2.674 87 T HA -0.048 4.303 4.350 0.001 0.000 0.265 87 T C 2.392 177.165 174.700 0.122 0.000 1.039 87 T CA 1.339 63.541 62.100 0.169 0.000 1.150 87 T CB -0.909 68.031 68.868 0.120 0.000 0.864 87 T HN 0.838 nan 8.240 nan 0.000 0.427 88 A N -0.047 122.810 122.820 0.060 0.000 2.178 88 A HA -0.035 4.286 4.320 0.001 0.000 0.218 88 A C 1.989 179.502 177.584 -0.118 0.000 1.157 88 A CA 0.965 52.998 52.037 -0.006 0.000 0.689 88 A CB -0.876 18.132 19.000 0.013 0.000 0.787 88 A HN 0.563 nan 8.150 nan 0.000 0.465 89 Y N -1.315 118.834 120.300 -0.252 0.000 2.220 89 Y HA -0.161 4.390 4.550 0.001 0.000 0.291 89 Y C 1.962 177.576 175.900 -0.476 0.000 1.129 89 Y CA 1.808 59.623 58.100 -0.475 0.000 1.161 89 Y CB -0.304 37.871 38.460 -0.475 0.000 0.997 89 Y HN 0.438 nan 8.280 nan 0.000 0.522 90 Y N -0.191 120.068 120.300 -0.069 0.000 2.395 90 Y HA -0.021 4.529 4.550 0.001 0.000 0.293 90 Y C 1.330 177.144 175.900 -0.144 0.000 1.123 90 Y CA 0.371 58.415 58.100 -0.094 0.000 1.227 90 Y CB -0.101 38.365 38.460 0.011 0.000 1.012 90 Y HN -0.233 nan 8.280 nan 0.000 0.552 91 R N 1.001 121.502 120.500 0.002 0.000 2.486 91 R HA -0.016 4.325 4.340 0.001 0.000 0.303 91 R C 1.066 177.301 176.300 -0.108 0.000 0.958 91 R CA 1.169 57.244 56.100 -0.042 0.000 1.077 91 R CB -0.295 29.976 30.300 -0.048 0.000 0.921 91 R HN 0.625 nan 8.270 nan 0.000 0.406 92 G N 2.282 111.043 108.800 -0.066 0.000 2.212 92 G HA2 -0.365 3.595 3.960 0.001 0.000 0.266 92 G HA3 -0.365 3.595 3.960 0.001 0.000 0.266 92 G C 0.289 175.139 174.900 -0.083 0.000 0.978 92 G CA 0.334 45.390 45.100 -0.074 0.000 0.632 92 G HN 0.956 nan 8.290 nan 0.000 0.537 96 I N 2.434 123.031 120.570 0.045 0.000 2.478 96 I HA 0.403 4.574 4.170 0.001 0.000 0.287 96 I C -0.435 175.707 176.117 0.042 0.000 1.042 96 I CA -0.735 60.603 61.300 0.064 0.000 1.067 96 I CB 2.179 40.247 38.000 0.115 0.000 1.233 96 I HN 0.283 nan 8.210 nan 0.000 0.431 97 I N 6.752 127.329 120.570 0.011 0.000 2.312 97 I HA 0.278 4.448 4.170 0.001 0.000 0.290 97 I C -0.755 175.355 176.117 -0.012 0.000 1.008 97 I CA -0.735 60.548 61.300 -0.029 0.000 1.226 97 I CB 1.193 39.121 38.000 -0.120 0.000 1.371 97 I HN 0.267 nan 8.210 nan 0.000 0.468 98 L N 8.130 129.374 121.223 0.036 0.000 2.260 98 L HA 0.407 4.747 4.340 0.001 0.000 0.289 98 L C -0.104 176.809 176.870 0.072 0.000 1.057 98 L CA -0.202 54.667 54.840 0.048 0.000 0.811 98 L CB 1.217 43.375 42.059 0.165 0.000 1.184 98 L HN 0.259 nan 8.230 nan 0.000 0.429 99 V N 4.200 124.119 119.914 0.008 0.000 2.555 99 V HA 0.594 4.715 4.120 0.001 0.000 0.302 99 V C -0.524 175.661 176.094 0.153 0.000 1.038 99 V CA -0.806 61.514 62.300 0.034 0.000 0.887 99 V CB 1.359 33.158 31.823 -0.039 0.000 0.991 99 V HN 0.659 nan 8.190 nan 0.000 0.434 100 Y N 0.473 120.844 120.300 0.118 0.000 2.665 100 Y HA 0.820 5.370 4.550 0.001 0.000 0.336 100 Y C -0.820 175.161 175.900 0.136 0.000 1.085 100 Y CA -1.636 56.565 58.100 0.167 0.000 1.096 100 Y CB 1.406 40.041 38.460 0.293 0.000 1.301 100 Y HN 0.509 nan 8.280 nan 0.000 0.493 101 D N 1.809 122.379 120.400 0.285 0.000 2.349 101 D HA 0.184 4.825 4.640 0.001 0.000 0.232 101 D C 0.918 177.352 176.300 0.223 0.000 1.071 101 D CA -0.624 53.461 54.000 0.141 0.000 0.832 101 D CB 1.172 42.061 40.800 0.147 0.000 1.086 101 D HN 0.796 nan 8.370 nan 0.000 0.504 102 I N 1.456 122.077 120.570 0.084 0.000 2.850 102 I HA -0.113 4.058 4.170 0.001 0.000 0.266 102 I C 1.250 177.421 176.117 0.091 0.000 1.257 102 I CA 1.198 62.576 61.300 0.129 0.000 1.465 102 I CB -0.414 37.609 38.000 0.038 0.000 1.091 102 I HN 0.289 nan 8.210 nan 0.000 0.467 103 T N -3.404 111.200 114.554 0.083 0.000 3.086 103 T HA 0.120 4.470 4.350 0.001 0.000 0.250 103 T C 0.480 175.230 174.700 0.084 0.000 1.074 103 T CA -0.205 61.934 62.100 0.065 0.000 0.988 103 T CB -0.148 68.750 68.868 0.050 0.000 0.988 103 T HN 0.355 nan 8.240 nan 0.000 0.530 104 D N 1.145 121.620 120.400 0.125 0.000 2.420 104 D HA 0.237 4.878 4.640 0.001 0.000 0.255 104 D C 0.846 177.248 176.300 0.171 0.000 1.185 104 D CA -0.247 53.833 54.000 0.134 0.000 0.904 104 D CB 1.865 42.750 40.800 0.141 0.000 1.102 104 D HN 0.148 nan 8.370 nan 0.000 0.534 105 E N 3.436 123.716 120.200 0.133 0.000 2.114 105 E HA -0.246 4.104 4.350 0.001 0.000 0.199 105 E C 1.766 178.476 176.600 0.183 0.000 1.008 105 E CA 1.524 58.017 56.400 0.154 0.000 0.810 105 E CB 0.094 29.856 29.700 0.104 0.000 0.739 105 E HN 0.463 nan 8.360 nan 0.000 0.456 106 R N -0.451 120.132 120.500 0.139 0.000 2.091 106 R HA -0.148 4.193 4.340 0.001 0.000 0.238 106 R C 2.353 178.744 176.300 0.151 0.000 1.136 106 R CA 2.193 58.364 56.100 0.119 0.000 0.959 106 R CB -0.686 29.671 30.300 0.096 0.000 0.856 106 R HN 0.466 nan 8.270 nan 0.000 0.437 107 T N -1.790 112.889 114.554 0.208 0.000 2.881 107 T HA -0.161 4.190 4.350 0.001 0.000 0.270 107 T C 1.621 176.498 174.700 0.296 0.000 1.068 107 T CA 1.057 63.320 62.100 0.271 0.000 1.131 107 T CB -0.395 68.653 68.868 0.301 0.000 0.871 107 T HN 0.302 nan 8.240 nan 0.000 0.479 108 F N 2.368 122.350 119.950 0.054 0.000 2.187 108 F HA 0.099 4.626 4.527 0.001 0.000 0.295 108 F C 2.425 178.142 175.800 -0.139 0.000 1.091 108 F CA 1.287 59.152 58.000 -0.225 0.000 1.308 108 F CB -0.794 37.989 39.000 -0.361 0.000 1.030 108 F HN 0.096 nan 8.300 nan 0.000 0.487 109 T N 0.860 115.354 114.554 -0.100 0.000 2.788 109 T HA -0.177 4.173 4.350 0.001 0.000 0.268 109 T C 1.584 176.194 174.700 -0.149 0.000 1.044 109 T CA 1.536 63.525 62.100 -0.184 0.000 1.139 109 T CB -0.368 68.478 68.868 -0.038 0.000 0.867 109 T HN 0.219 nan 8.240 nan 0.000 0.454 110 N N 1.132 119.814 118.700 -0.029 0.000 2.512 110 N HA 0.050 4.791 4.740 0.001 0.000 0.183 110 N C 1.574 177.139 175.510 0.091 0.000 1.073 110 N CA 0.236 53.289 53.050 0.005 0.000 0.911 110 N CB -0.254 38.282 38.487 0.081 0.000 0.964 110 N HN 0.314 nan 8.380 nan 0.000 0.447 111 I N 1.415 122.026 120.570 0.068 0.000 2.264 111 I HA -0.243 3.928 4.170 0.001 0.000 0.248 111 I C 1.957 178.150 176.117 0.127 0.000 1.111 111 I CA 1.134 62.529 61.300 0.160 0.000 1.382 111 I CB -0.541 37.424 38.000 -0.059 0.000 1.060 111 I HN 0.155 nan 8.210 nan 0.000 0.418 112 K N -0.061 120.318 120.400 -0.035 0.000 2.097 112 K HA -0.208 4.112 4.320 0.001 0.000 0.206 112 K C 2.122 178.778 176.600 0.094 0.000 1.049 112 K CA 1.013 57.303 56.287 0.005 0.000 0.933 112 K CB -0.076 32.374 32.500 -0.084 0.000 0.717 112 K HN 0.277 nan 8.250 nan 0.000 0.442 113 Q N -0.231 119.568 119.800 -0.003 0.000 2.079 113 Q HA -0.143 4.197 4.340 0.001 0.000 0.200 113 Q C 1.843 177.828 176.000 -0.026 0.000 0.974 113 Q CA 1.527 57.280 55.803 -0.083 0.000 0.840 113 Q CB -0.208 28.377 28.738 -0.255 0.000 0.898 113 Q HN 0.429 nan 8.270 nan 0.000 0.430 114 W N -0.313 121.039 121.300 0.086 0.000 2.358 114 W HA -0.218 4.442 4.660 0.001 0.000 0.303 114 W C 2.075 178.679 176.519 0.142 0.000 1.208 114 W CA 0.629 58.039 57.345 0.107 0.000 1.274 114 W CB -0.599 28.930 29.460 0.116 0.000 1.138 114 W HN 0.153 nan 8.180 nan 0.000 0.515 115 F N 1.759 121.863 119.950 0.257 0.000 2.095 115 F HA -0.264 4.263 4.527 0.001 0.000 0.298 115 F C 2.468 178.331 175.800 0.105 0.000 1.104 115 F CA 2.322 60.412 58.000 0.150 0.000 1.232 115 F CB -0.660 38.388 39.000 0.080 0.000 0.987 115 F HN -0.247 nan 8.300 nan 0.000 0.475 116 K N -0.550 119.936 120.400 0.143 0.000 2.002 116 K HA -0.172 4.149 4.320 0.001 0.000 0.209 116 K C 1.988 178.582 176.600 -0.010 0.000 1.048 116 K CA 2.114 58.409 56.287 0.014 0.000 0.930 116 K CB -0.509 32.024 32.500 0.056 0.000 0.714 116 K HN 0.266 nan 8.250 nan 0.000 0.438 117 T N 0.830 115.430 114.554 0.077 0.000 2.684 117 T HA -0.131 4.219 4.350 0.001 0.000 0.267 117 T C 1.889 176.700 174.700 0.186 0.000 1.036 117 T CA 1.544 63.741 62.100 0.162 0.000 1.148 117 T CB -0.218 68.741 68.868 0.152 0.000 0.863 117 T HN 0.018 nan 8.240 nan 0.000 0.436 118 V N 2.437 122.423 119.914 0.119 0.000 2.343 118 V HA -0.170 3.951 4.120 0.001 0.000 0.247 118 V C 2.486 178.430 176.094 -0.249 0.000 1.051 118 V CA 1.442 63.729 62.300 -0.020 0.000 1.036 118 V CB -0.552 31.325 31.823 0.090 0.000 0.654 118 V HN 0.498 nan 8.190 nan 0.000 0.451 119 N N 0.057 118.572 118.700 -0.308 0.000 2.244 119 N HA -0.143 4.597 4.740 0.001 0.000 0.183 119 N C 1.691 177.032 175.510 -0.281 0.000 1.016 119 N CA 1.139 53.977 53.050 -0.354 0.000 0.866 119 N CB -0.089 38.107 38.487 -0.484 0.000 0.980 119 N HN 0.612 nan 8.380 nan 0.000 0.430 120 E N -0.779 119.273 120.200 -0.247 0.000 2.502 120 E HA -0.053 4.298 4.350 0.001 0.000 0.194 120 E C 0.353 176.508 176.600 -0.741 0.000 1.062 120 E CA 0.434 56.596 56.400 -0.396 0.000 0.867 120 E CB 0.180 29.673 29.700 -0.345 0.000 0.888 120 E HN 0.531 nan 8.360 nan 0.000 0.510 121 H N -1.795 117.048 119.070 -0.379 0.000 3.734 121 H HA 0.308 4.865 4.556 0.001 0.000 0.253 121 H C 0.157 175.096 175.328 -0.649 0.000 1.072 121 H CA 0.200 55.950 56.048 -0.496 0.000 1.147 121 H CB 0.649 30.067 29.762 -0.574 0.000 1.495 121 H HN 0.026 nan 8.280 nan 0.000 0.588 122 A N 0.876 123.343 122.820 -0.588 0.000 2.257 122 A HA 0.238 4.558 4.320 0.001 0.000 0.289 122 A C 0.486 177.969 177.584 -0.169 0.000 1.095 122 A CA -0.513 51.310 52.037 -0.356 0.000 0.836 122 A CB 0.281 19.135 19.000 -0.244 0.000 1.111 122 A HN 0.369 nan 8.150 nan 0.000 0.497 123 N N 0.419 119.071 118.700 -0.081 0.000 2.374 123 N HA -0.097 4.643 4.740 0.001 0.000 0.241 123 N C 0.620 176.089 175.510 -0.069 0.000 1.262 123 N CA 0.606 53.621 53.050 -0.059 0.000 0.880 123 N CB 0.569 39.037 38.487 -0.031 0.000 1.105 123 N HN 0.670 nan 8.380 nan 0.000 0.438 124 D N 1.511 121.874 120.400 -0.061 0.000 2.264 124 D HA -0.147 4.493 4.640 0.001 0.000 0.208 124 D C 0.164 176.442 176.300 -0.037 0.000 0.966 124 D CA 1.087 55.053 54.000 -0.057 0.000 0.864 124 D CB 0.119 40.890 40.800 -0.048 0.000 0.933 124 D HN 0.533 nan 8.370 nan 0.000 0.499 125 E N 0.465 120.649 120.200 -0.027 0.000 2.474 125 E HA 0.237 4.588 4.350 0.001 0.000 0.195 125 E C 0.481 177.076 176.600 -0.007 0.000 1.039 125 E CA -0.165 56.227 56.400 -0.014 0.000 0.881 125 E CB 0.580 30.274 29.700 -0.010 0.000 0.970 125 E HN 0.310 nan 8.360 nan 0.000 0.486 126 A N 1.582 124.394 122.820 -0.013 0.000 2.511 126 A HA 0.091 4.412 4.320 0.001 0.000 0.242 126 A C 0.351 177.943 177.584 0.013 0.000 1.069 126 A CA -0.009 52.028 52.037 0.000 0.000 0.763 126 A CB 0.235 19.236 19.000 0.001 0.000 1.001 126 A HN -0.001 nan 8.150 nan 0.000 0.498 127 Q N 1.405 121.219 119.800 0.023 0.000 2.278 127 Q HA 0.589 4.929 4.340 0.001 0.000 0.257 127 Q C -1.270 174.759 176.000 0.048 0.000 0.928 127 Q CA -0.145 55.678 55.803 0.035 0.000 0.932 127 Q CB 0.932 29.686 28.738 0.027 0.000 1.221 127 Q HN 0.567 nan 8.270 nan 0.000 0.434 128 L N 3.569 124.840 121.223 0.079 0.000 2.358 128 L HA 0.703 5.044 4.340 0.001 0.000 0.268 128 L C -1.051 175.875 176.870 0.094 0.000 1.032 128 L CA -0.724 54.180 54.840 0.107 0.000 0.805 128 L CB 1.603 43.776 42.059 0.191 0.000 1.253 128 L HN 0.762 nan 8.230 nan 0.000 0.452 129 L N 1.726 123.000 121.223 0.086 0.000 2.526 129 L HA 0.587 4.928 4.340 0.001 0.000 0.263 129 L C -1.872 175.055 176.870 0.094 0.000 0.943 129 L CA -0.442 54.436 54.840 0.063 0.000 0.859 129 L CB 1.801 43.846 42.059 -0.024 0.000 1.313 129 L HN 0.415 nan 8.230 nan 0.000 0.406 130 L N 5.450 126.773 121.223 0.166 0.000 2.289 130 L HA 0.803 5.143 4.340 0.001 0.000 0.285 130 L C -1.179 175.816 176.870 0.208 0.000 1.049 130 L CA -0.145 54.859 54.840 0.275 0.000 0.804 130 L CB 1.652 43.972 42.059 0.437 0.000 1.195 130 L HN 0.460 nan 8.230 nan 0.000 0.428 131 V N 4.395 124.376 119.914 0.111 0.000 2.487 131 V HA 0.645 4.766 4.120 0.001 0.000 0.298 131 V C 0.424 176.340 176.094 -0.295 0.000 1.028 131 V CA -0.488 61.733 62.300 -0.133 0.000 0.860 131 V CB 1.549 33.259 31.823 -0.188 0.000 0.991 131 V HN 0.899 nan 8.190 nan 0.000 0.427 132 G N 2.842 111.365 108.800 -0.462 0.000 2.428 132 G HA2 0.437 4.398 3.960 0.001 0.000 0.320 132 G HA3 0.437 4.398 3.960 0.001 0.000 0.320 132 G C -0.464 174.147 174.900 -0.481 0.000 1.098 132 G CA -0.324 44.234 45.100 -0.904 0.000 0.984 132 G HN 0.625 nan 8.290 nan 0.000 0.444 133 N N 1.196 119.653 118.700 -0.405 0.000 2.476 133 N HA 0.355 5.096 4.740 0.001 0.000 0.276 133 N C 0.507 175.937 175.510 -0.134 0.000 1.204 133 N CA -0.565 52.361 53.050 -0.206 0.000 0.974 133 N CB 0.608 39.017 38.487 -0.131 0.000 1.204 133 N HN 0.492 nan 8.380 nan 0.000 0.543 134 K N -0.872 119.471 120.400 -0.095 0.000 3.218 134 K HA -0.144 4.177 4.320 0.001 0.000 0.276 134 K C 0.261 176.821 176.600 -0.066 0.000 1.173 134 K CA 0.743 56.989 56.287 -0.068 0.000 0.812 134 K CB -2.343 30.143 32.500 -0.024 0.000 1.275 134 K HN 0.651 nan 8.250 nan 0.000 0.504 135 S N -0.002 115.647 115.700 -0.084 0.000 2.547 135 S HA -0.111 4.360 4.470 0.001 0.000 0.235 135 S C 0.829 175.395 174.600 -0.056 0.000 0.980 135 S CA 0.781 58.942 58.200 -0.066 0.000 0.941 135 S CB -0.335 62.818 63.200 -0.077 0.000 0.763 135 S HN 0.484 nan 8.310 nan 0.000 0.532 139 T N -0.184 114.375 114.554 0.009 0.000 3.317 139 T HA 0.142 4.493 4.350 0.001 0.000 0.250 139 T C 0.945 175.654 174.700 0.016 0.000 1.106 139 T CA -0.240 61.869 62.100 0.014 0.000 0.986 139 T CB 0.026 68.906 68.868 0.020 0.000 1.010 139 T HN 0.014 nan 8.240 nan 0.000 0.560 140 R N 1.632 122.139 120.500 0.010 0.000 2.583 140 R HA 0.132 4.472 4.340 0.001 0.000 0.274 140 R C 0.868 177.172 176.300 0.006 0.000 0.998 140 R CA 0.594 56.700 56.100 0.010 0.000 1.081 140 R CB 0.500 30.802 30.300 0.003 0.000 0.940 140 R HN 0.304 nan 8.270 nan 0.000 0.413 141 V N 1.348 121.266 119.914 0.006 0.000 3.451 141 V HA 0.242 4.363 4.120 0.001 0.000 0.288 141 V C -0.103 175.964 176.094 -0.045 0.000 1.502 141 V CA -0.308 61.989 62.300 -0.006 0.000 1.026 141 V CB 0.921 32.752 31.823 0.013 0.000 0.840 141 V HN 0.316 nan 8.190 nan 0.000 0.437 142 V N 3.077 122.949 119.914 -0.069 0.000 2.357 142 V HA 0.539 4.660 4.120 0.001 0.000 0.284 142 V C 0.707 176.724 176.094 -0.130 0.000 1.018 142 V CA 0.315 62.493 62.300 -0.204 0.000 0.841 142 V CB 1.312 32.934 31.823 -0.335 0.000 0.991 142 V HN 0.630 nan 8.190 nan 0.000 0.437 143 T N 2.297 116.768 114.554 -0.139 0.000 2.868 143 T HA 0.481 4.832 4.350 0.001 0.000 0.292 143 T C 1.411 176.084 174.700 -0.045 0.000 1.028 143 T CA 0.123 62.183 62.100 -0.066 0.000 1.059 143 T CB 1.646 70.482 68.868 -0.055 0.000 0.991 143 T HN 0.750 nan 8.240 nan 0.000 0.531 144 A N 1.203 124.042 122.820 0.031 0.000 1.972 144 A HA -0.080 4.240 4.320 0.001 0.000 0.219 144 A C 2.000 179.595 177.584 0.019 0.000 1.169 144 A CA 1.607 53.717 52.037 0.122 0.000 0.635 144 A CB -0.934 18.152 19.000 0.144 0.000 0.810 144 A HN 0.895 nan 8.150 nan 0.000 0.446 145 D N -0.471 119.916 120.400 -0.022 0.000 2.144 145 D HA -0.133 4.507 4.640 0.001 0.000 0.199 145 D C 2.195 178.429 176.300 -0.109 0.000 0.984 145 D CA 1.321 55.290 54.000 -0.052 0.000 0.834 145 D CB -0.345 40.435 40.800 -0.032 0.000 0.955 145 D HN 0.624 nan 8.370 nan 0.000 0.465 146 Q N -0.061 119.660 119.800 -0.131 0.000 2.079 146 Q HA -0.049 4.292 4.340 0.001 0.000 0.200 146 Q C 2.288 178.190 176.000 -0.163 0.000 0.974 146 Q CA 1.341 57.061 55.803 -0.138 0.000 0.840 146 Q CB -0.266 28.325 28.738 -0.246 0.000 0.898 146 Q HN 0.283 nan 8.270 nan 0.000 0.430 147 G N 0.977 109.572 108.800 -0.342 0.000 2.421 147 G HA2 -0.276 3.685 3.960 0.001 0.000 0.216 147 G HA3 -0.276 3.685 3.960 0.001 0.000 0.216 147 G C 1.065 175.339 174.900 -1.043 0.000 1.171 147 G CA 0.774 45.531 45.100 -0.572 0.000 0.775 147 G HN 0.318 nan 8.290 nan 0.000 0.543 148 E N 0.454 120.105 120.200 -0.915 0.000 2.110 148 E HA -0.045 4.306 4.350 0.001 0.000 0.193 148 E C 2.881 179.325 176.600 -0.260 0.000 0.988 148 E CA 0.798 56.885 56.400 -0.522 0.000 0.804 148 E CB -0.161 29.446 29.700 -0.155 0.000 0.745 148 E HN 0.423 nan 8.360 nan 0.000 0.458 149 A N 0.946 123.651 122.820 -0.191 0.000 1.898 149 A HA -0.144 4.177 4.320 0.001 0.000 0.216 149 A C 2.131 179.648 177.584 -0.111 0.000 1.181 149 A CA 0.922 52.895 52.037 -0.107 0.000 0.620 149 A CB -0.429 18.532 19.000 -0.066 0.000 0.819 149 A HN 0.228 nan 8.150 nan 0.000 0.442 150 L N -0.266 120.889 121.223 -0.113 0.000 2.056 150 L HA 0.010 4.350 4.340 0.001 0.000 0.207 150 L C 2.634 179.406 176.870 -0.163 0.000 1.078 150 L CA 2.046 56.799 54.840 -0.144 0.000 0.749 150 L CB -0.785 41.178 42.059 -0.159 0.000 0.901 150 L HN 0.328 nan 8.230 nan 0.000 0.433 151 A N -0.493 122.241 122.820 -0.144 0.000 1.902 151 A HA -0.277 4.043 4.320 0.001 0.000 0.217 151 A C 2.463 180.008 177.584 -0.066 0.000 1.181 151 A CA 2.050 54.050 52.037 -0.062 0.000 0.623 151 A CB -0.635 18.384 19.000 0.032 0.000 0.818 151 A HN 0.502 nan 8.150 nan 0.000 0.443 152 K N -0.311 120.046 120.400 -0.071 0.000 2.026 152 K HA -0.217 4.103 4.320 0.001 0.000 0.208 152 K C 2.116 178.671 176.600 -0.075 0.000 1.048 152 K CA 1.724 57.980 56.287 -0.051 0.000 0.929 152 K CB -0.210 32.263 32.500 -0.045 0.000 0.713 152 K HN 0.625 nan 8.250 nan 0.000 0.439 153 E N 0.462 120.598 120.200 -0.107 0.000 2.118 153 E HA -0.193 4.157 4.350 0.001 0.000 0.195 153 E C 1.795 178.287 176.600 -0.182 0.000 0.992 153 E CA 1.114 57.438 56.400 -0.127 0.000 0.804 153 E CB 0.010 29.625 29.700 -0.142 0.000 0.741 153 E HN 0.368 nan 8.360 nan 0.000 0.458 154 L N -0.761 120.304 121.223 -0.264 0.000 2.509 154 L HA 0.169 4.510 4.340 0.001 0.000 0.222 154 L C 1.387 178.146 176.870 -0.185 0.000 1.123 154 L CA 0.406 54.974 54.840 -0.453 0.000 0.856 154 L CB 0.113 41.728 42.059 -0.740 0.000 0.985 154 L HN 0.395 nan 8.230 nan 0.000 0.456 155 G N 1.796 110.548 108.800 -0.079 0.000 2.182 155 G HA2 -0.257 3.703 3.960 0.001 0.000 0.248 155 G HA3 -0.257 3.703 3.960 0.001 0.000 0.248 155 G C 0.060 174.988 174.900 0.046 0.000 1.042 155 G CA 0.501 45.603 45.100 0.005 0.000 0.775 155 G HN 0.461 nan 8.290 nan 0.000 0.501 156 I N -3.276 117.319 120.570 0.042 0.000 2.934 156 I HA 0.817 4.987 4.170 0.001 0.000 0.306 156 I C -2.261 173.915 176.117 0.098 0.000 1.110 156 I CA -3.212 58.139 61.300 0.086 0.000 1.019 156 I CB 2.226 40.302 38.000 0.126 0.000 1.227 156 I HN -0.079 nan 8.210 nan 0.000 0.434 157 P HA 0.183 nan 4.420 nan 0.000 0.272 157 P C -1.357 176.061 177.300 0.197 0.000 1.230 157 P CA 0.269 63.439 63.100 0.115 0.000 0.788 157 P CB 0.788 32.526 31.700 0.063 0.000 0.949 158 F N 1.885 121.848 119.950 0.022 0.000 2.556 158 F HA 0.656 5.184 4.527 0.001 0.000 0.314 158 F C -1.181 174.625 175.800 0.009 0.000 1.106 158 F CA -1.100 56.921 58.000 0.035 0.000 0.911 158 F CB 1.259 40.295 39.000 0.061 0.000 1.190 158 F HN 0.141 nan 8.300 nan 0.000 0.448 159 I N 4.382 124.407 120.570 -0.910 0.000 2.656 159 I HA 0.289 4.460 4.170 0.001 0.000 0.292 159 I C -1.153 174.386 176.117 -0.963 0.000 1.144 159 I CA -0.702 60.134 61.300 -0.773 0.000 1.038 159 I CB 2.473 40.246 38.000 -0.378 0.000 1.244 159 I HN 0.520 nan 8.210 nan 0.000 0.420 160 E N 3.802 123.591 120.200 -0.685 0.000 2.166 160 E HA 0.569 4.919 4.350 0.001 0.000 0.275 160 E C -0.974 175.463 176.600 -0.272 0.000 0.941 160 E CA -0.382 55.755 56.400 -0.438 0.000 0.784 160 E CB 2.222 31.776 29.700 -0.244 0.000 1.115 160 E HN 0.664 nan 8.360 nan 0.000 0.399 161 S N 1.214 116.778 115.700 -0.226 0.000 2.697 161 S HA 0.635 5.105 4.470 0.001 0.000 0.289 161 S C -0.719 173.804 174.600 -0.128 0.000 1.149 161 S CA -0.851 57.254 58.200 -0.158 0.000 0.850 161 S CB 2.022 65.132 63.200 -0.149 0.000 1.151 161 S HN 0.239 nan 8.310 nan 0.000 0.491 162 S N -0.394 115.243 115.700 -0.105 0.000 2.673 162 S HA 0.603 5.073 4.470 0.001 0.000 0.256 162 S C 0.571 175.095 174.600 -0.127 0.000 1.141 162 S CA -0.126 58.000 58.200 -0.124 0.000 1.109 162 S CB 0.612 63.734 63.200 -0.131 0.000 1.101 162 S HN 1.252 nan 8.310 nan 0.000 0.471 163 A N 4.764 127.513 122.820 -0.119 0.000 1.969 163 A HA -0.002 4.319 4.320 0.001 0.000 0.218 163 A C 1.984 179.376 177.584 -0.320 0.000 1.169 163 A CA 1.564 53.561 52.037 -0.067 0.000 0.635 163 A CB -0.412 18.645 19.000 0.094 0.000 0.810 163 A HN 0.790 nan 8.150 nan 0.000 0.445 164 K N -0.013 119.953 120.400 -0.722 0.000 2.002 164 K HA -0.121 4.200 4.320 0.001 0.000 0.209 164 K C 1.130 177.421 176.600 -0.515 0.000 1.048 164 K CA 1.835 57.378 56.287 -1.240 0.000 0.930 164 K CB -0.244 31.620 32.500 -1.060 0.000 0.714 164 K HN 0.611 nan 8.250 nan 0.000 0.438 165 N N 0.570 119.093 118.700 -0.295 0.000 2.268 165 N HA -0.047 4.693 4.740 0.001 0.000 0.204 165 N C -0.874 174.581 175.510 -0.092 0.000 1.124 165 N CA 0.059 53.016 53.050 -0.154 0.000 0.838 165 N CB 0.457 38.873 38.487 -0.118 0.000 0.994 165 N HN 0.189 nan 8.380 nan 0.000 0.489 166 D N 1.639 121.988 120.400 -0.085 0.000 2.689 166 D HA -0.201 4.440 4.640 0.001 0.000 0.237 166 D C -1.194 175.096 176.300 -0.017 0.000 1.148 166 D CA 0.811 54.799 54.000 -0.019 0.000 0.656 166 D CB -1.032 39.771 40.800 0.006 0.000 1.050 166 D HN 0.283 nan 8.370 nan 0.000 0.426 167 D N 0.942 121.318 120.400 -0.040 0.000 2.349 167 D HA 0.214 4.855 4.640 0.001 0.000 0.232 167 D C 0.631 176.905 176.300 -0.043 0.000 1.071 167 D CA -0.309 53.665 54.000 -0.043 0.000 0.832 167 D CB 0.299 41.061 40.800 -0.063 0.000 1.086 167 D HN 0.193 nan 8.370 nan 0.000 0.504 168 N N 2.625 121.307 118.700 -0.030 0.000 2.708 168 N HA -0.171 4.570 4.740 0.001 0.000 0.251 168 N C 1.319 176.818 175.510 -0.017 0.000 1.123 168 N CA 0.794 53.821 53.050 -0.039 0.000 0.739 168 N CB -1.299 37.133 38.487 -0.091 0.000 1.113 168 N HN 0.287 nan 8.380 nan 0.000 0.561 169 V N 0.412 120.355 119.914 0.048 0.000 2.379 169 V HA -0.141 3.979 4.120 0.001 0.000 0.245 169 V C 2.040 178.269 176.094 0.225 0.000 1.044 169 V CA 1.702 64.076 62.300 0.124 0.000 1.036 169 V CB -0.150 31.793 31.823 0.201 0.000 0.664 169 V HN 0.397 nan 8.190 nan 0.000 0.453 170 N N 0.286 119.162 118.700 0.294 0.000 2.244 170 N HA -0.200 4.540 4.740 0.001 0.000 0.183 170 N C 1.886 177.619 175.510 0.372 0.000 1.016 170 N CA 1.447 54.777 53.050 0.466 0.000 0.866 170 N CB -0.219 38.516 38.487 0.413 0.000 0.980 170 N HN 0.676 nan 8.380 nan 0.000 0.430 171 E N 1.189 121.480 120.200 0.151 0.000 2.118 171 E HA -0.127 4.224 4.350 0.001 0.000 0.195 171 E C 1.950 178.548 176.600 -0.002 0.000 0.992 171 E CA 0.624 57.070 56.400 0.077 0.000 0.804 171 E CB -0.033 29.660 29.700 -0.011 0.000 0.741 171 E HN 0.293 nan 8.360 nan 0.000 0.458 172 I N 0.113 120.594 120.570 -0.149 0.000 2.091 172 I HA -0.308 3.863 4.170 0.001 0.000 0.239 172 I C 2.042 177.863 176.117 -0.494 0.000 1.061 172 I CA 1.448 62.500 61.300 -0.412 0.000 1.317 172 I CB -0.398 37.167 38.000 -0.725 0.000 1.031 172 I HN 0.147 nan 8.210 nan 0.000 0.401 173 F N -0.131 119.644 119.950 -0.291 0.000 2.146 173 F HA -0.140 4.388 4.527 0.001 0.000 0.298 173 F C 2.200 177.856 175.800 -0.241 0.000 1.096 173 F CA 1.279 59.039 58.000 -0.401 0.000 1.275 173 F CB -0.850 37.544 39.000 -1.010 0.000 1.008 173 F HN -0.096 nan 8.300 nan 0.000 0.480 174 F N 0.217 120.190 119.950 0.039 0.000 2.186 174 F HA -0.159 4.369 4.527 0.001 0.000 0.299 174 F C 2.496 178.303 175.800 0.012 0.000 1.090 174 F CA 1.626 59.661 58.000 0.060 0.000 1.307 174 F CB -1.346 37.699 39.000 0.075 0.000 1.019 174 F HN -0.161 nan 8.300 nan 0.000 0.489 175 T N 0.573 115.210 114.554 0.138 0.000 2.708 175 T HA -0.207 4.143 4.350 0.001 0.000 0.266 175 T C 1.980 176.689 174.700 0.016 0.000 1.037 175 T CA 1.424 63.557 62.100 0.056 0.000 1.146 175 T CB -0.611 68.257 68.868 -0.000 0.000 0.865 175 T HN 0.094 nan 8.240 nan 0.000 0.435 176 L N 1.330 122.532 121.223 -0.035 0.000 2.046 176 L HA 0.117 4.458 4.340 0.001 0.000 0.208 176 L C 2.592 179.456 176.870 -0.011 0.000 1.077 176 L CA 1.800 56.617 54.840 -0.039 0.000 0.747 176 L CB -1.039 40.964 42.059 -0.094 0.000 0.896 176 L HN 0.223 nan 8.230 nan 0.000 0.432 177 A N -0.574 122.238 122.820 -0.014 0.000 1.902 177 A HA -0.235 4.086 4.320 0.001 0.000 0.217 177 A C 2.309 179.901 177.584 0.013 0.000 1.181 177 A CA 1.972 54.002 52.037 -0.012 0.000 0.623 177 A CB -0.492 18.469 19.000 -0.064 0.000 0.818 177 A HN 0.518 nan 8.150 nan 0.000 0.443 178 K N -0.394 120.029 120.400 0.038 0.000 2.057 178 K HA -0.006 4.315 4.320 0.001 0.000 0.207 178 K C 1.814 178.434 176.600 0.034 0.000 1.049 178 K CA 1.290 57.606 56.287 0.050 0.000 0.931 178 K CB -0.366 32.178 32.500 0.074 0.000 0.714 178 K HN 0.452 nan 8.250 nan 0.000 0.440 179 L N 0.782 122.022 121.223 0.028 0.000 2.093 179 L HA -0.158 4.183 4.340 0.001 0.000 0.208 179 L C 2.294 179.176 176.870 0.020 0.000 1.085 179 L CA 1.015 55.870 54.840 0.024 0.000 0.755 179 L CB -0.329 41.743 42.059 0.022 0.000 0.904 179 L HN 0.171 nan 8.230 nan 0.000 0.435 180 I N -0.712 119.868 120.570 0.016 0.000 2.252 180 I HA -0.280 3.891 4.170 0.001 0.000 0.245 180 I C 2.628 178.753 176.117 0.013 0.000 1.102 180 I CA 0.917 62.225 61.300 0.013 0.000 1.385 180 I CB -0.159 37.847 38.000 0.009 0.000 1.064 180 I HN 0.264 nan 8.210 nan 0.000 0.414 181 Q N 1.180 120.989 119.800 0.015 0.000 2.181 181 Q HA -0.269 4.071 4.340 0.001 0.000 0.205 181 Q C 1.982 177.992 176.000 0.017 0.000 0.980 181 Q CA 1.777 57.590 55.803 0.016 0.000 0.862 181 Q CB -0.201 28.550 28.738 0.022 0.000 0.905 181 Q HN 0.477 nan 8.270 nan 0.000 0.429 182 E N -0.328 119.883 120.200 0.019 0.000 2.072 182 E HA -0.211 4.140 4.350 0.001 0.000 0.191 182 E C 1.627 178.236 176.600 0.014 0.000 0.985 182 E CA 1.090 57.501 56.400 0.018 0.000 0.801 182 E CB 0.057 29.769 29.700 0.020 0.000 0.750 182 E HN 0.302 nan 8.360 nan 0.000 0.452 183 K N 0.339 120.747 120.400 0.013 0.000 2.026 183 K HA -0.100 4.220 4.320 0.001 0.000 0.208 183 K C 2.219 178.823 176.600 0.007 0.000 1.048 183 K CA 1.384 57.677 56.287 0.010 0.000 0.929 183 K CB -0.138 32.367 32.500 0.009 0.000 0.713 183 K HN 0.195 nan 8.250 nan 0.000 0.439 184 I N 1.648 122.222 120.570 0.007 0.000 2.194 184 I HA -0.304 3.866 4.170 0.001 0.000 0.246 184 I C 1.235 177.355 176.117 0.006 0.000 1.093 184 I CA 1.286 62.589 61.300 0.005 0.000 1.355 184 I CB -0.251 37.752 38.000 0.005 0.000 1.046 184 I HN 0.190 nan 8.210 nan 0.000 0.413 185 D N 0.402 120.807 120.400 0.008 0.000 2.355 185 D HA 0.010 4.650 4.640 0.001 0.000 0.218 185 D C 1.197 177.502 176.300 0.008 0.000 1.004 185 D CA 0.355 54.360 54.000 0.008 0.000 0.880 185 D CB 0.067 40.873 40.800 0.011 0.000 0.911 185 D HN 0.357 nan 8.370 nan 0.000 0.528 186 S N 0.000 115.704 115.700 0.007 0.000 2.498 186 S HA 0.000 4.471 4.470 0.001 0.000 0.327 186 S CA 0.000 58.204 58.200 0.007 0.000 1.107 186 S CB 0.000 63.205 63.200 0.007 0.000 0.593 186 S HN 0.000 nan 8.310 nan 0.000 0.517