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 3gqq_1_C DATA FIRST_RESID 56 DATA SEQUENCE RKQPIGPEDV LGLQRITGDY LCSPEENIYK IDFVRFKIRD XDSGTVLFEI DATA SEQUENCE KKPPXXXXXX XXXXXXXPNA GRFVRYQFTP AFLRLRQVGA TVEFTVGDKP DATA SEQUENCE VNNFRXIERH YFRNQLLKSF DFHFGFCIPS SKNTCEHIYD FPPLSEELIS DATA SEQUENCE EXIRHPYETQ SDSFYFVDDR LVXHNKADYS YSG 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 56 R HA 0.000 nan 4.340 nan 0.000 0.208 56 R C 0.000 176.310 176.300 0.016 0.000 0.893 56 R CA 0.000 56.108 56.100 0.013 0.000 0.921 56 R CB 0.000 30.307 30.300 0.012 0.000 0.687 57 K N 1.166 121.577 120.400 0.019 0.000 2.578 57 K HA 0.513 4.833 4.320 -0.000 0.000 0.250 57 K C -1.310 175.305 176.600 0.026 0.000 0.955 57 K CA -0.401 55.900 56.287 0.024 0.000 0.825 57 K CB 2.063 34.580 32.500 0.028 0.000 1.151 57 K HN 0.598 nan 8.250 nan 0.000 0.432 58 Q N 2.986 122.802 119.800 0.026 0.000 2.226 58 Q HA 0.461 4.801 4.340 -0.000 0.000 0.256 58 Q C -2.409 173.614 176.000 0.037 0.000 0.962 58 Q CA -1.847 53.973 55.803 0.027 0.000 0.887 58 Q CB 1.419 30.169 28.738 0.019 0.000 1.282 58 Q HN 0.420 nan 8.270 nan 0.000 0.449 59 P HA 0.190 nan 4.420 nan 0.000 0.271 59 P C -1.051 176.290 177.300 0.068 0.000 1.216 59 P CA 0.058 63.195 63.100 0.062 0.000 0.771 59 P CB 0.478 32.216 31.700 0.064 0.000 0.864 60 I N 2.017 122.644 120.570 0.094 0.000 2.315 60 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 60 I C 1.054 177.317 176.117 0.243 0.000 1.006 60 I CA 0.187 61.554 61.300 0.112 0.000 1.265 60 I CB 1.171 39.216 38.000 0.075 0.000 1.387 60 I HN 0.413 nan 8.210 nan 0.000 0.475 61 G N 5.740 114.636 108.800 0.161 0.000 2.788 61 G HA2 0.481 4.441 3.960 -0.000 0.000 0.293 61 G HA3 0.481 4.441 3.960 -0.000 0.000 0.293 61 G C -2.388 172.359 174.900 -0.254 0.000 1.305 61 G CA -1.343 43.801 45.100 0.072 0.000 1.005 61 G HN 0.279 nan 8.290 nan 0.000 0.496 62 P HA -0.137 nan 4.420 nan 0.000 0.216 62 P C 1.604 178.687 177.300 -0.362 0.000 1.157 62 P CA 1.237 63.836 63.100 -0.835 0.000 0.880 62 P CB 0.322 31.609 31.700 -0.689 0.000 0.791 63 E N -0.555 119.502 120.200 -0.238 0.000 2.153 63 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 63 E C 1.619 178.147 176.600 -0.120 0.000 0.988 63 E CA 1.008 57.320 56.400 -0.146 0.000 0.811 63 E CB -0.932 28.706 29.700 -0.103 0.000 0.746 63 E HN 0.389 nan 8.360 nan 0.000 0.466 64 D N 0.400 120.729 120.400 -0.119 0.000 2.097 64 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 64 D C 2.151 178.368 176.300 -0.138 0.000 0.989 64 D CA 1.713 55.655 54.000 -0.098 0.000 0.827 64 D CB -0.109 40.649 40.800 -0.069 0.000 0.966 64 D HN 0.248 nan 8.370 nan 0.000 0.456 65 V N -0.855 118.935 119.914 -0.207 0.000 2.719 65 V HA -0.014 4.106 4.120 -0.000 0.000 0.252 65 V C 2.361 178.380 176.094 -0.124 0.000 1.065 65 V CA 0.680 62.797 62.300 -0.305 0.000 1.086 65 V CB -0.908 30.488 31.823 -0.712 0.000 0.700 65 V HN 0.048 nan 8.190 nan 0.000 0.467 66 L N 1.392 122.550 121.223 -0.109 0.000 2.549 66 L HA 0.112 4.452 4.340 -0.000 0.000 0.230 66 L C 2.264 179.110 176.870 -0.040 0.000 1.162 66 L CA 1.227 56.025 54.840 -0.069 0.000 0.834 66 L CB -0.599 41.400 42.059 -0.100 0.000 0.947 66 L HN 0.560 nan 8.230 nan 0.000 0.452 67 G N -1.098 107.681 108.800 -0.035 0.000 3.159 67 G HA2 0.226 4.186 3.960 -0.000 0.000 0.232 67 G HA3 0.226 4.186 3.960 -0.000 0.000 0.232 67 G C 0.603 175.516 174.900 0.021 0.000 1.116 67 G CA -0.430 44.662 45.100 -0.013 0.000 0.767 67 G HN 0.054 nan 8.290 nan 0.000 0.547 68 L N 0.877 122.128 121.223 0.046 0.000 2.490 68 L HA 0.156 4.496 4.340 -0.000 0.000 0.274 68 L C 1.067 178.045 176.870 0.180 0.000 1.201 68 L CA -0.114 54.781 54.840 0.091 0.000 0.869 68 L CB 1.083 43.218 42.059 0.127 0.000 1.123 68 L HN 0.075 nan 8.230 nan 0.000 0.484 69 Q N 3.166 123.036 119.800 0.118 0.000 2.217 69 Q HA 0.298 4.638 4.340 -0.000 0.000 0.217 69 Q C -0.275 175.761 176.000 0.061 0.000 0.844 69 Q CA 0.265 56.172 55.803 0.174 0.000 0.957 69 Q CB 1.118 29.907 28.738 0.085 0.000 1.127 69 Q HN 0.587 nan 8.270 nan 0.000 0.503 70 R N -0.304 120.051 120.500 -0.243 0.000 2.739 70 R HA 0.408 4.748 4.340 -0.000 0.000 0.271 70 R C -0.722 175.056 176.300 -0.870 0.000 1.010 70 R CA -1.095 54.642 56.100 -0.605 0.000 0.897 70 R CB 1.586 31.727 30.300 -0.264 0.000 1.236 70 R HN -0.029 nan 8.270 nan 0.000 0.466 71 I N 1.633 121.650 120.570 -0.922 0.000 2.813 71 I HA -0.059 4.111 4.170 -0.000 0.000 0.287 71 I C 0.620 176.629 176.117 -0.180 0.000 1.196 71 I CA 0.825 61.851 61.300 -0.456 0.000 1.421 71 I CB 0.976 38.855 38.000 -0.202 0.000 1.365 71 I HN 0.683 nan 8.210 nan 0.000 0.591 72 T N 3.081 117.630 114.554 -0.008 0.000 2.918 72 T HA 0.313 4.663 4.350 -0.000 0.000 0.302 72 T C 1.128 175.811 174.700 -0.029 0.000 1.045 72 T CA -0.221 61.903 62.100 0.040 0.000 1.114 72 T CB 1.149 70.145 68.868 0.214 0.000 0.965 72 T HN 0.776 nan 8.240 nan 0.000 0.540 73 G N 0.489 109.270 108.800 -0.032 0.000 2.650 73 G HA2 0.202 4.162 3.960 -0.000 0.000 0.214 73 G HA3 0.202 4.162 3.960 -0.000 0.000 0.214 73 G C 0.171 175.021 174.900 -0.084 0.000 1.136 73 G CA 0.163 45.226 45.100 -0.062 0.000 0.789 73 G HN 0.872 nan 8.290 nan 0.000 0.536 74 D N -2.447 117.911 120.400 -0.069 0.000 2.671 74 D HA 0.247 4.887 4.640 -0.000 0.000 0.273 74 D C -1.372 174.884 176.300 -0.074 0.000 1.264 74 D CA -0.989 52.951 54.000 -0.099 0.000 0.788 74 D CB 0.520 41.323 40.800 0.005 0.000 1.324 74 D HN -0.108 nan 8.370 nan 0.000 0.424 75 Y N 1.048 121.357 120.300 0.014 0.000 2.526 75 Y HA 0.098 4.648 4.550 -0.000 0.000 0.330 75 Y C 1.431 177.482 175.900 0.251 0.000 1.156 75 Y CA -0.096 58.021 58.100 0.028 0.000 1.419 75 Y CB 0.564 38.983 38.460 -0.069 0.000 1.250 75 Y HN 0.259 nan 8.280 nan 0.000 0.540 76 L N 3.450 125.096 121.223 0.705 0.000 2.599 76 L HA 0.063 4.403 4.340 -0.000 0.000 0.230 76 L C 0.369 177.408 176.870 0.282 0.000 1.141 76 L CA 0.214 55.291 54.840 0.396 0.000 0.877 76 L CB -1.130 41.113 42.059 0.307 0.000 1.009 76 L HN 0.820 nan 8.230 nan 0.000 0.447 77 C N -4.152 115.334 119.300 0.309 0.000 3.285 77 C HA 0.759 5.219 4.460 -0.000 0.000 0.325 77 C C 0.313 175.383 174.990 0.133 0.000 1.304 77 C CA -0.969 58.160 59.018 0.185 0.000 1.319 77 C CB 1.116 28.954 27.740 0.163 0.000 1.640 77 C HN 0.272 nan 8.230 nan 0.000 0.477 78 S N 0.380 116.122 115.700 0.070 0.000 2.672 78 S HA 0.684 5.154 4.470 -0.000 0.000 0.276 78 S C -2.029 172.566 174.600 -0.009 0.000 1.207 78 S CA -0.815 57.393 58.200 0.013 0.000 1.002 78 S CB 1.013 64.220 63.200 0.011 0.000 0.998 78 S HN 0.675 nan 8.310 nan 0.000 0.542 79 P HA -0.026 nan 4.420 nan 0.000 0.220 79 P C 0.694 177.978 177.300 -0.027 0.000 1.148 79 P CA 1.004 64.073 63.100 -0.051 0.000 0.803 79 P CB -0.025 31.630 31.700 -0.075 0.000 0.782 80 E N -0.217 119.970 120.200 -0.022 0.000 2.338 80 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 80 E C 1.338 177.930 176.600 -0.013 0.000 1.007 80 E CA 0.756 57.144 56.400 -0.020 0.000 0.849 80 E CB -0.744 28.945 29.700 -0.017 0.000 0.774 80 E HN 0.452 nan 8.360 nan 0.000 0.506 81 E N 0.475 120.680 120.200 0.007 0.000 2.512 81 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 81 E C 0.148 176.769 176.600 0.035 0.000 1.083 81 E CA -0.095 56.319 56.400 0.024 0.000 0.873 81 E CB -0.268 29.462 29.700 0.051 0.000 0.897 81 E HN 0.209 nan 8.360 nan 0.000 0.514 82 N N 1.797 120.506 118.700 0.016 0.000 3.322 82 N HA 0.065 4.805 4.740 -0.000 0.000 0.290 82 N C 1.089 176.585 175.510 -0.024 0.000 1.297 82 N CA -0.164 52.903 53.050 0.028 0.000 1.167 82 N CB 0.161 38.654 38.487 0.009 0.000 1.434 82 N HN 0.194 nan 8.380 nan 0.000 0.526 83 I N -1.593 118.922 120.570 -0.091 0.000 3.001 83 I HA -0.070 4.100 4.170 -0.000 0.000 0.268 83 I C 0.308 176.222 176.117 -0.339 0.000 1.267 83 I CA 0.532 61.688 61.300 -0.240 0.000 1.472 83 I CB -0.315 37.480 38.000 -0.342 0.000 1.089 83 I HN 0.275 nan 8.210 nan 0.000 0.468 84 Y N 1.659 121.908 120.300 -0.085 0.000 2.490 84 Y HA 0.243 4.793 4.550 -0.000 0.000 0.281 84 Y C 0.714 176.535 175.900 -0.131 0.000 1.174 84 Y CA -0.411 57.619 58.100 -0.117 0.000 1.295 84 Y CB -0.173 38.183 38.460 -0.174 0.000 1.062 84 Y HN 0.092 nan 8.280 nan 0.000 0.522 85 K N 0.685 121.077 120.400 -0.013 0.000 3.148 85 K HA -0.205 4.115 4.320 -0.000 0.000 0.267 85 K C -0.799 175.760 176.600 -0.068 0.000 0.996 85 K CA 0.299 56.562 56.287 -0.041 0.000 0.737 85 K CB -1.804 30.669 32.500 -0.044 0.000 1.308 85 K HN 0.356 nan 8.250 nan 0.000 0.470 86 I N 1.025 121.531 120.570 -0.106 0.000 2.452 86 I HA 0.045 4.215 4.170 -0.000 0.000 0.287 86 I C 0.327 176.341 176.117 -0.172 0.000 1.079 86 I CA -0.112 61.055 61.300 -0.222 0.000 1.387 86 I CB 0.672 38.431 38.000 -0.403 0.000 1.404 86 I HN 0.148 nan 8.210 nan 0.000 0.522 87 D N 6.867 127.160 120.400 -0.178 0.000 2.542 87 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 87 D C -1.007 175.240 176.300 -0.089 0.000 1.222 87 D CA -0.397 53.558 54.000 -0.075 0.000 0.895 87 D CB 0.781 41.564 40.800 -0.028 0.000 1.207 87 D HN 0.069 nan 8.370 nan 0.000 0.558 88 F N 2.819 122.806 119.950 0.061 0.000 2.467 88 F HA 0.165 4.692 4.527 -0.000 0.000 0.362 88 F C 1.698 177.576 175.800 0.130 0.000 1.090 88 F CA -0.347 57.737 58.000 0.140 0.000 1.202 88 F CB 1.397 40.449 39.000 0.086 0.000 1.113 88 F HN 0.323 nan 8.300 nan 0.000 0.541 89 V N 0.772 120.847 119.914 0.269 0.000 3.605 89 V HA 0.416 4.536 4.120 -0.000 0.000 0.284 89 V C 0.277 176.497 176.094 0.209 0.000 1.386 89 V CA -0.099 62.314 62.300 0.187 0.000 1.053 89 V CB -0.098 31.786 31.823 0.102 0.000 0.857 89 V HN 0.769 nan 8.190 nan 0.000 0.436 90 R N -0.158 120.523 120.500 0.302 0.000 2.594 90 R HA 0.534 4.874 4.340 -0.000 0.000 0.265 90 R C -2.676 173.902 176.300 0.463 0.000 1.070 90 R CA -0.555 55.721 56.100 0.293 0.000 0.909 90 R CB 2.585 33.002 30.300 0.196 0.000 1.243 90 R HN 0.193 nan 8.270 nan 0.000 0.455 91 F N 3.690 123.779 119.950 0.232 0.000 2.573 91 F HA 0.512 5.039 4.527 -0.000 0.000 0.316 91 F C -1.620 174.318 175.800 0.231 0.000 1.148 91 F CA -0.634 57.539 58.000 0.290 0.000 0.940 91 F CB 1.570 40.796 39.000 0.376 0.000 1.214 91 F HN 0.469 nan 8.300 nan 0.000 0.448 92 K N 7.493 127.691 120.400 -0.336 0.000 2.501 92 K HA 0.684 5.004 4.320 -0.000 0.000 0.252 92 K C -2.031 174.328 176.600 -0.402 0.000 0.934 92 K CA -0.576 55.526 56.287 -0.309 0.000 0.797 92 K CB 1.849 34.283 32.500 -0.111 0.000 1.270 92 K HN 0.736 nan 8.250 nan 0.000 0.431 93 I N 4.909 125.320 120.570 -0.265 0.000 2.436 93 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 93 I C -0.542 175.525 176.117 -0.082 0.000 1.010 93 I CA -0.873 60.318 61.300 -0.182 0.000 1.098 93 I CB 1.852 39.787 38.000 -0.109 0.000 1.266 93 I HN 0.600 nan 8.210 nan 0.000 0.434 94 R N 2.731 123.169 120.500 -0.102 0.000 2.744 94 R HA 0.613 4.953 4.340 -0.000 0.000 0.279 94 R C -1.119 175.093 176.300 -0.147 0.000 0.977 94 R CA -0.889 55.156 56.100 -0.091 0.000 0.906 94 R CB 2.010 32.268 30.300 -0.070 0.000 1.197 94 R HN 0.402 nan 8.270 nan 0.000 0.463 98 S N -1.028 114.624 115.700 -0.080 0.000 2.679 98 S HA 0.408 4.878 4.470 -0.000 0.000 0.258 98 S C 1.669 176.240 174.600 -0.048 0.000 1.068 98 S CA 0.998 59.164 58.200 -0.057 0.000 1.115 98 S CB 1.400 64.569 63.200 -0.052 0.000 1.078 98 S HN 0.290 nan 8.310 nan 0.000 0.603 99 G N 1.450 110.215 108.800 -0.057 0.000 2.189 99 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.267 99 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.267 99 G C 0.163 175.041 174.900 -0.037 0.000 0.975 99 G CA 0.489 45.561 45.100 -0.046 0.000 0.644 99 G HN 0.698 nan 8.290 nan 0.000 0.537 100 T N 0.872 115.404 114.554 -0.036 0.000 2.870 100 T HA 0.408 4.758 4.350 -0.000 0.000 0.300 100 T C 0.714 175.408 174.700 -0.011 0.000 0.989 100 T CA -0.096 61.996 62.100 -0.015 0.000 1.139 100 T CB 2.072 70.938 68.868 -0.004 0.000 0.920 100 T HN 0.359 nan 8.240 nan 0.000 0.537 101 V N 6.156 126.074 119.914 0.006 0.000 2.405 101 V HA 0.099 4.219 4.120 -0.000 0.000 0.264 101 V C 1.367 177.507 176.094 0.077 0.000 1.048 101 V CA 0.059 62.367 62.300 0.014 0.000 0.966 101 V CB 0.270 32.091 31.823 -0.004 0.000 1.015 101 V HN 0.828 nan 8.190 nan 0.000 0.477 102 L N 5.088 126.379 121.223 0.113 0.000 2.240 102 L HA 0.221 4.561 4.340 -0.000 0.000 0.211 102 L C 0.407 177.564 176.870 0.478 0.000 1.106 102 L CA 1.204 56.196 54.840 0.253 0.000 0.793 102 L CB -0.048 42.126 42.059 0.191 0.000 0.927 102 L HN 0.582 nan 8.230 nan 0.000 0.446 103 F N -0.416 119.645 119.950 0.185 0.000 2.690 103 F HA 0.458 4.985 4.527 -0.000 0.000 0.311 103 F C -1.231 174.612 175.800 0.071 0.000 1.111 103 F CA -0.961 57.167 58.000 0.213 0.000 1.003 103 F CB 1.338 40.582 39.000 0.407 0.000 1.283 103 F HN -0.148 nan 8.300 nan 0.000 0.442 104 E N 6.113 125.755 120.200 -0.929 0.000 2.363 104 E HA 0.667 5.017 4.350 -0.000 0.000 0.281 104 E C -2.167 173.971 176.600 -0.771 0.000 0.953 104 E CA -0.716 55.285 56.400 -0.666 0.000 0.778 104 E CB 2.443 31.980 29.700 -0.273 0.000 1.220 104 E HN 0.790 nan 8.360 nan 0.000 0.431 105 I N 2.666 123.011 120.570 -0.375 0.000 2.752 105 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 105 I C -1.810 174.326 176.117 0.031 0.000 1.219 105 I CA -0.567 60.644 61.300 -0.148 0.000 1.030 105 I CB 1.687 39.699 38.000 0.019 0.000 1.259 105 I HN 0.469 nan 8.210 nan 0.000 0.423 106 K N 5.770 126.188 120.400 0.030 0.000 2.378 106 K HA 0.511 4.831 4.320 -0.000 0.000 0.252 106 K C -1.319 175.320 176.600 0.066 0.000 0.931 106 K CA -0.919 55.406 56.287 0.063 0.000 0.794 106 K CB 2.586 35.107 32.500 0.034 0.000 1.181 106 K HN 0.397 nan 8.250 nan 0.000 0.425 107 K N 2.360 122.811 120.400 0.086 0.000 2.110 107 K HA 0.254 4.574 4.320 -0.000 0.000 0.263 107 K C -1.549 175.080 176.600 0.049 0.000 0.975 107 K CA -1.942 54.388 56.287 0.072 0.000 0.895 107 K CB 1.124 33.680 32.500 0.094 0.000 1.060 107 K HN 0.245 nan 8.250 nan 0.000 0.448 108 P HA 0.004 nan 4.420 nan 0.000 0.218 108 P C -1.725 175.587 177.300 0.020 0.000 1.152 108 P CA 0.806 63.919 63.100 0.023 0.000 0.826 108 P CB -0.570 31.140 31.700 0.016 0.000 0.790 124 N N 1.265 119.949 118.700 -0.027 0.000 2.331 124 N HA 0.144 4.884 4.740 -0.000 0.000 0.180 124 N C 0.906 176.335 175.510 -0.136 0.000 1.019 124 N CA 1.552 54.588 53.050 -0.024 0.000 0.881 124 N CB -0.011 38.526 38.487 0.084 0.000 0.972 124 N HN 0.462 nan 8.380 nan 0.000 0.435 125 A N -0.047 122.724 122.820 -0.082 0.000 2.667 125 A HA -0.078 4.242 4.320 -0.000 0.000 0.298 125 A C 1.152 178.690 177.584 -0.075 0.000 1.483 125 A CA 1.284 53.269 52.037 -0.087 0.000 0.738 125 A CB -2.088 16.838 19.000 -0.124 0.000 1.067 125 A HN 0.683 nan 8.150 nan 0.000 0.451 126 G N -1.161 107.619 108.800 -0.034 0.000 2.233 126 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.270 126 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.270 126 G C 0.697 175.580 174.900 -0.029 0.000 1.011 126 G CA 1.224 46.310 45.100 -0.022 0.000 0.762 126 G HN 1.206 nan 8.290 nan 0.000 0.511 127 R N -1.471 119.009 120.500 -0.033 0.000 2.334 127 R HA 0.329 4.669 4.340 -0.000 0.000 0.212 127 R C 0.418 176.804 176.300 0.144 0.000 0.897 127 R CA 0.037 56.124 56.100 -0.020 0.000 1.056 127 R CB 0.478 30.628 30.300 -0.250 0.000 1.046 127 R HN 0.414 nan 8.270 nan 0.000 0.513 128 F N 0.881 120.830 119.950 -0.002 0.000 2.495 128 F HA 0.479 5.006 4.527 -0.000 0.000 0.327 128 F C -0.923 174.807 175.800 -0.117 0.000 1.103 128 F CA -1.045 56.943 58.000 -0.020 0.000 0.949 128 F CB 1.352 40.352 39.000 0.001 0.000 1.142 128 F HN -0.405 nan 8.300 nan 0.000 0.457 129 V N 6.085 125.298 119.914 -1.168 0.000 2.789 129 V HA 0.526 4.646 4.120 -0.000 0.000 0.311 129 V C -0.830 174.374 176.094 -1.483 0.000 1.073 129 V CA -1.003 60.627 62.300 -1.117 0.000 0.921 129 V CB 2.012 33.352 31.823 -0.805 0.000 1.009 129 V HN 0.796 nan 8.190 nan 0.000 0.426 130 R N 2.625 122.436 120.500 -1.148 0.000 2.338 130 R HA 0.593 4.933 4.340 -0.000 0.000 0.317 130 R C -1.818 173.948 176.300 -0.891 0.000 0.968 130 R CA -0.371 55.226 56.100 -0.838 0.000 0.849 130 R CB 0.995 31.018 30.300 -0.462 0.000 1.128 130 R HN 0.679 nan 8.270 nan 0.000 0.448 131 Y N 1.949 121.852 120.300 -0.662 0.000 2.409 131 Y HA 0.304 4.854 4.550 -0.000 0.000 0.339 131 Y C -0.094 175.377 175.900 -0.715 0.000 1.033 131 Y CA -0.687 56.910 58.100 -0.838 0.000 1.094 131 Y CB 2.200 39.997 38.460 -1.105 0.000 1.210 131 Y HN 0.330 nan 8.280 nan 0.000 0.456 132 Q N 3.991 123.433 119.800 -0.596 0.000 2.363 132 Q HA 0.370 4.710 4.340 -0.000 0.000 0.265 132 Q C -1.521 174.213 176.000 -0.443 0.000 1.032 132 Q CA -0.348 55.220 55.803 -0.391 0.000 0.746 132 Q CB 1.635 30.280 28.738 -0.155 0.000 1.237 132 Q HN 0.552 nan 8.270 nan 0.000 0.475 133 F N 0.198 120.053 119.950 -0.159 0.000 2.631 133 F HA 0.518 5.045 4.527 -0.000 0.000 0.350 133 F C 1.168 176.986 175.800 0.030 0.000 1.080 133 F CA -0.835 57.105 58.000 -0.100 0.000 1.026 133 F CB 0.894 39.658 39.000 -0.394 0.000 1.347 133 F HN 0.252 nan 8.300 nan 0.000 0.501 134 T N -2.541 112.243 114.554 0.383 0.000 2.936 134 T HA 0.403 4.753 4.350 -0.000 0.000 0.282 134 T C -2.303 172.589 174.700 0.321 0.000 1.003 134 T CA -1.979 60.288 62.100 0.277 0.000 1.005 134 T CB 1.780 70.780 68.868 0.220 0.000 1.097 134 T HN 0.187 nan 8.240 nan 0.000 0.532 135 P HA 0.029 nan 4.420 nan 0.000 0.218 135 P C 1.531 178.914 177.300 0.139 0.000 1.148 135 P CA 1.202 64.399 63.100 0.161 0.000 0.822 135 P CB -0.279 31.476 31.700 0.092 0.000 0.784 136 A N -1.251 121.657 122.820 0.146 0.000 2.019 136 A HA -0.188 4.131 4.320 -0.000 0.000 0.219 136 A C 2.002 179.658 177.584 0.121 0.000 1.164 136 A CA 1.013 53.110 52.037 0.101 0.000 0.644 136 A CB -1.852 17.197 19.000 0.082 0.000 0.805 136 A HN 0.141 nan 8.150 nan 0.000 0.449 137 F N 0.699 120.682 119.950 0.054 0.000 2.154 137 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 137 F C 1.673 177.491 175.800 0.030 0.000 1.087 137 F CA 1.649 59.673 58.000 0.041 0.000 1.274 137 F CB -0.147 38.917 39.000 0.107 0.000 1.009 137 F HN 0.154 nan 8.300 nan 0.000 0.485 138 L N -0.158 121.157 121.223 0.153 0.000 2.551 138 L HA -0.061 4.279 4.340 -0.000 0.000 0.228 138 L C 1.564 178.411 176.870 -0.038 0.000 1.153 138 L CA 0.722 55.530 54.840 -0.053 0.000 0.851 138 L CB -0.446 41.473 42.059 -0.232 0.000 0.959 138 L HN 0.081 nan 8.230 nan 0.000 0.451 139 R N -0.643 119.843 120.500 -0.024 0.000 2.472 139 R HA 0.294 4.634 4.340 -0.000 0.000 0.279 139 R C 0.151 176.408 176.300 -0.072 0.000 0.953 139 R CA -0.269 55.809 56.100 -0.037 0.000 1.088 139 R CB 0.506 30.785 30.300 -0.034 0.000 1.197 139 R HN 0.221 nan 8.270 nan 0.000 0.536 140 L N 1.061 122.207 121.223 -0.127 0.000 2.467 140 L HA 0.149 4.489 4.340 -0.000 0.000 0.270 140 L C 1.870 178.567 176.870 -0.288 0.000 1.205 140 L CA 0.192 54.851 54.840 -0.302 0.000 0.828 140 L CB 0.597 42.272 42.059 -0.641 0.000 1.101 140 L HN 0.097 nan 8.230 nan 0.000 0.479 141 R N 1.006 121.317 120.500 -0.315 0.000 2.087 141 R HA 0.114 4.454 4.340 -0.000 0.000 0.216 141 R C 0.304 176.402 176.300 -0.337 0.000 1.114 141 R CA 0.513 56.477 56.100 -0.226 0.000 1.002 141 R CB 0.483 30.692 30.300 -0.151 0.000 0.903 141 R HN 0.730 nan 8.270 nan 0.000 0.445 142 Q N 0.671 120.192 119.800 -0.465 0.000 2.320 142 Q HA 0.339 4.679 4.340 -0.000 0.000 0.272 142 Q C -1.796 173.894 176.000 -0.516 0.000 1.023 142 Q CA -0.762 54.778 55.803 -0.438 0.000 0.855 142 Q CB 2.516 31.138 28.738 -0.193 0.000 1.367 142 Q HN 0.129 nan 8.270 nan 0.000 0.406 143 V N 0.026 119.628 119.914 -0.520 0.000 2.680 143 V HA 1.005 5.125 4.120 -0.000 0.000 0.309 143 V C -0.254 175.765 176.094 -0.125 0.000 1.052 143 V CA -0.227 61.843 62.300 -0.383 0.000 0.908 143 V CB 1.719 33.233 31.823 -0.516 0.000 1.001 143 V HN 0.754 nan 8.190 nan 0.000 0.431 144 G N 2.566 111.307 108.800 -0.098 0.000 2.335 144 G HA2 0.737 4.697 3.960 -0.000 0.000 0.316 144 G HA3 0.737 4.697 3.960 -0.000 0.000 0.316 144 G C -0.292 174.605 174.900 -0.006 0.000 1.129 144 G CA -0.208 44.878 45.100 -0.024 0.000 0.899 144 G HN 1.606 nan 8.290 nan 0.000 0.448 145 A N 2.447 125.322 122.820 0.092 0.000 2.304 145 A HA 0.817 5.137 4.320 -0.000 0.000 0.323 145 A C 0.157 177.812 177.584 0.118 0.000 1.195 145 A CA -0.494 51.616 52.037 0.122 0.000 0.826 145 A CB 1.282 20.557 19.000 0.458 0.000 1.184 145 A HN 0.570 nan 8.150 nan 0.000 0.496 146 T N 1.777 116.386 114.554 0.093 0.000 2.792 146 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 146 T C -0.887 174.007 174.700 0.323 0.000 0.990 146 T CA -0.346 61.839 62.100 0.142 0.000 0.960 146 T CB 1.261 70.171 68.868 0.071 0.000 0.939 146 T HN 0.739 nan 8.240 nan 0.000 0.439 147 V N 3.390 123.557 119.914 0.421 0.000 2.656 147 V HA 0.574 4.694 4.120 -0.000 0.000 0.307 147 V C -1.078 175.345 176.094 0.549 0.000 1.051 147 V CA -0.653 62.025 62.300 0.629 0.000 0.893 147 V CB 1.989 34.328 31.823 0.861 0.000 0.999 147 V HN 0.914 nan 8.190 nan 0.000 0.426 148 E N 5.663 126.162 120.200 0.498 0.000 2.210 148 E HA 0.666 5.016 4.350 -0.000 0.000 0.266 148 E C -1.654 175.137 176.600 0.320 0.000 0.883 148 E CA -0.424 56.151 56.400 0.291 0.000 0.761 148 E CB 2.281 32.079 29.700 0.163 0.000 1.156 148 E HN 0.597 nan 8.360 nan 0.000 0.412 149 F N -0.965 118.952 119.950 -0.055 0.000 2.654 149 F HA 0.587 5.114 4.527 -0.000 0.000 0.308 149 F C -0.617 175.043 175.800 -0.233 0.000 1.108 149 F CA -1.024 56.802 58.000 -0.290 0.000 0.957 149 F CB 0.977 39.463 39.000 -0.857 0.000 1.309 149 F HN 0.236 nan 8.300 nan 0.000 0.446 150 T N 0.173 114.644 114.554 -0.139 0.000 2.952 150 T HA 0.852 5.202 4.350 -0.000 0.000 0.286 150 T C -0.552 174.092 174.700 -0.093 0.000 1.024 150 T CA -0.330 61.668 62.100 -0.170 0.000 1.029 150 T CB 1.667 70.471 68.868 -0.106 0.000 1.094 150 T HN 1.628 nan 8.240 nan 0.000 0.515 151 V N -1.658 118.190 119.914 -0.110 0.000 3.078 151 V HA 0.964 5.084 4.120 -0.000 0.000 0.311 151 V C 0.580 176.633 176.094 -0.068 0.000 1.138 151 V CA -0.679 61.568 62.300 -0.087 0.000 1.007 151 V CB 1.256 33.018 31.823 -0.102 0.000 1.045 151 V HN 1.235 nan 8.190 nan 0.000 0.432 152 G N 0.793 109.569 108.800 -0.040 0.000 2.468 152 G HA2 0.294 4.254 3.960 -0.000 0.000 0.264 152 G HA3 0.294 4.254 3.960 -0.000 0.000 0.264 152 G C 0.179 175.067 174.900 -0.020 0.000 1.460 152 G CA 0.491 45.573 45.100 -0.030 0.000 1.060 152 G HN 0.845 nan 8.290 nan 0.000 0.543 153 D N -0.233 120.159 120.400 -0.014 0.000 2.123 153 D HA -0.012 4.628 4.640 -0.000 0.000 0.200 153 D C 0.904 177.214 176.300 0.017 0.000 0.976 153 D CA 0.768 54.765 54.000 -0.004 0.000 0.831 153 D CB -0.090 40.706 40.800 -0.008 0.000 0.974 153 D HN 0.253 nan 8.370 nan 0.000 0.469 154 K N 1.581 121.999 120.400 0.030 0.000 2.448 154 K HA 0.135 4.455 4.320 -0.000 0.000 0.278 154 K C -2.352 174.329 176.600 0.135 0.000 1.009 154 K CA -1.110 55.224 56.287 0.078 0.000 0.995 154 K CB 0.283 32.814 32.500 0.052 0.000 0.917 154 K HN -0.027 nan 8.250 nan 0.000 0.481 155 P HA -0.015 nan 4.420 nan 0.000 0.269 155 P C -1.025 176.311 177.300 0.060 0.000 1.215 155 P CA -0.208 62.937 63.100 0.074 0.000 0.780 155 P CB 0.604 32.363 31.700 0.099 0.000 0.898 156 V N 3.410 123.267 119.914 -0.095 0.000 2.376 156 V HA 0.280 4.400 4.120 -0.000 0.000 0.287 156 V C 0.075 176.100 176.094 -0.115 0.000 1.015 156 V CA -0.531 61.594 62.300 -0.291 0.000 0.834 156 V CB 1.021 32.592 31.823 -0.420 0.000 1.001 156 V HN 0.528 nan 8.190 nan 0.000 0.428 157 N N 4.073 122.732 118.700 -0.068 0.000 2.430 157 N HA 0.249 4.989 4.740 -0.000 0.000 0.292 157 N C -0.041 175.560 175.510 0.151 0.000 1.051 157 N CA -0.311 52.789 53.050 0.083 0.000 0.917 157 N CB 1.013 39.561 38.487 0.102 0.000 1.164 157 N HN 0.700 nan 8.380 nan 0.000 0.484 158 N N 1.670 120.521 118.700 0.252 0.000 2.727 158 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 158 N C -0.639 175.102 175.510 0.384 0.000 1.048 158 N CA 0.612 53.878 53.050 0.360 0.000 0.714 158 N CB -1.557 37.114 38.487 0.308 0.000 0.959 158 N HN 0.435 nan 8.380 nan 0.000 0.544 159 F N 1.575 121.645 119.950 0.200 0.000 2.571 159 F HA 0.196 4.723 4.527 -0.000 0.000 0.384 159 F C 1.066 177.056 175.800 0.316 0.000 1.058 159 F CA -0.014 58.099 58.000 0.190 0.000 1.200 159 F CB 0.175 39.237 39.000 0.104 0.000 1.077 159 F HN 0.218 nan 8.300 nan 0.000 0.558 163 E N 6.704 126.936 120.200 0.053 0.000 2.176 163 E HA 0.617 4.967 4.350 -0.000 0.000 0.267 163 E C -1.179 175.522 176.600 0.167 0.000 0.893 163 E CA -0.760 55.704 56.400 0.107 0.000 0.761 163 E CB 1.566 31.415 29.700 0.248 0.000 1.133 163 E HN 0.444 nan 8.360 nan 0.000 0.409 164 R N 3.050 123.579 120.500 0.048 0.000 2.534 164 R HA 0.401 4.741 4.340 -0.000 0.000 0.301 164 R C -0.727 175.413 176.300 -0.266 0.000 0.961 164 R CA -0.765 55.291 56.100 -0.073 0.000 0.871 164 R CB 1.497 31.788 30.300 -0.015 0.000 1.170 164 R HN 0.524 nan 8.270 nan 0.000 0.446 165 H N 2.961 121.857 119.070 -0.289 0.000 2.466 165 H HA 0.303 4.859 4.556 -0.000 0.000 0.338 165 H C -0.850 174.270 175.328 -0.347 0.000 1.091 165 H CA -0.414 55.543 56.048 -0.152 0.000 1.207 165 H CB 1.572 31.304 29.762 -0.050 0.000 1.466 165 H HN 0.504 nan 8.280 nan 0.000 0.493 166 Y N 1.404 121.835 120.300 0.218 0.000 2.512 166 Y HA 0.273 4.823 4.550 -0.000 0.000 0.348 166 Y C -0.768 175.295 175.900 0.272 0.000 0.990 166 Y CA -1.084 57.130 58.100 0.190 0.000 1.033 166 Y CB 2.009 40.543 38.460 0.124 0.000 1.259 166 Y HN 0.455 nan 8.280 nan 0.000 0.461 167 F N 3.540 123.638 119.950 0.247 0.000 2.460 167 F HA 0.547 5.074 4.527 -0.000 0.000 0.341 167 F C 0.148 176.034 175.800 0.143 0.000 1.130 167 F CA -1.413 56.697 58.000 0.183 0.000 0.962 167 F CB 0.842 39.921 39.000 0.131 0.000 1.171 167 F HN 0.642 nan 8.300 nan 0.000 0.436 168 R N 4.924 125.124 120.500 -0.500 0.000 3.251 168 R HA -0.266 4.074 4.340 -0.000 0.000 0.249 168 R C -0.065 176.138 176.300 -0.161 0.000 0.949 168 R CA 0.822 56.657 56.100 -0.441 0.000 0.645 168 R CB -1.619 28.254 30.300 -0.711 0.000 1.065 168 R HN 0.869 nan 8.270 nan 0.000 0.452 169 N N -0.784 117.880 118.700 -0.060 0.000 2.741 169 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 169 N C -0.319 175.244 175.510 0.087 0.000 1.115 169 N CA 1.759 54.792 53.050 -0.028 0.000 0.724 169 N CB -0.601 37.843 38.487 -0.072 0.000 1.090 169 N HN 0.785 nan 8.380 nan 0.000 0.558 170 Q N 0.619 120.529 119.800 0.184 0.000 2.325 170 Q HA 0.451 4.791 4.340 -0.000 0.000 0.270 170 Q C -0.782 175.386 176.000 0.280 0.000 1.020 170 Q CA -0.840 55.083 55.803 0.199 0.000 0.785 170 Q CB 1.238 30.068 28.738 0.153 0.000 1.259 170 Q HN 0.258 nan 8.270 nan 0.000 0.452 171 L N 5.128 126.489 121.223 0.230 0.000 2.462 171 L HA 0.074 4.414 4.340 -0.000 0.000 0.272 171 L C -0.131 176.709 176.870 -0.051 0.000 1.166 171 L CA 0.682 55.513 54.840 -0.015 0.000 0.880 171 L CB 0.448 42.473 42.059 -0.058 0.000 1.142 171 L HN 0.925 nan 8.230 nan 0.000 0.473 172 L N 3.594 124.757 121.223 -0.101 0.000 2.221 172 L HA 0.270 4.610 4.340 -0.000 0.000 0.202 172 L C 0.663 177.437 176.870 -0.159 0.000 1.074 172 L CA 0.341 55.135 54.840 -0.077 0.000 0.795 172 L CB -0.184 41.848 42.059 -0.044 0.000 0.960 172 L HN 0.691 nan 8.230 nan 0.000 0.458 173 K N -1.101 119.161 120.400 -0.230 0.000 2.639 173 K HA 0.242 4.562 4.320 -0.000 0.000 0.279 173 K C -1.538 174.786 176.600 -0.460 0.000 0.976 173 K CA -0.332 55.726 56.287 -0.381 0.000 0.861 173 K CB 1.848 34.048 32.500 -0.500 0.000 1.436 173 K HN -0.177 nan 8.250 nan 0.000 0.400 174 S N 2.631 117.986 115.700 -0.575 0.000 2.502 174 S HA 0.752 5.222 4.470 -0.000 0.000 0.304 174 S C -1.459 172.712 174.600 -0.715 0.000 1.097 174 S CA -0.607 57.325 58.200 -0.446 0.000 1.045 174 S CB 0.335 63.381 63.200 -0.257 0.000 1.019 174 S HN 0.366 nan 8.310 nan 0.000 0.481 175 F N 2.511 122.330 119.950 -0.218 0.000 2.480 175 F HA 0.505 5.032 4.527 -0.000 0.000 0.329 175 F C 0.245 175.605 175.800 -0.733 0.000 1.091 175 F CA -0.822 56.837 58.000 -0.569 0.000 0.972 175 F CB 1.673 40.277 39.000 -0.659 0.000 1.150 175 F HN 0.438 nan 8.300 nan 0.000 0.467 176 D N 3.058 122.989 120.400 -0.782 0.000 2.542 176 D HA 0.386 5.026 4.640 -0.000 0.000 0.252 176 D C -1.535 174.345 176.300 -0.700 0.000 1.222 176 D CA -0.217 53.440 54.000 -0.572 0.000 0.895 176 D CB 0.785 41.403 40.800 -0.304 0.000 1.207 176 D HN 0.144 nan 8.370 nan 0.000 0.558 177 F N 1.643 121.376 119.950 -0.361 0.000 2.563 177 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 177 F C 0.652 176.127 175.800 -0.541 0.000 1.076 177 F CA -0.757 56.903 58.000 -0.567 0.000 0.921 177 F CB 1.692 39.922 39.000 -1.283 0.000 1.209 177 F HN 0.225 nan 8.300 nan 0.000 0.462 178 H N 1.661 120.669 119.070 -0.104 0.000 2.472 178 H HA 0.297 4.853 4.556 -0.000 0.000 0.338 178 H C -0.227 175.137 175.328 0.061 0.000 1.133 178 H CA -0.268 55.786 56.048 0.010 0.000 1.216 178 H CB 1.681 31.503 29.762 0.099 0.000 1.497 178 H HN 0.587 nan 8.280 nan 0.000 0.500 179 F N 0.853 120.973 119.950 0.283 0.000 2.765 179 F HA 0.134 4.661 4.527 -0.000 0.000 0.302 179 F C 1.781 177.814 175.800 0.387 0.000 1.111 179 F CA 0.733 58.951 58.000 0.364 0.000 1.359 179 F CB 0.277 39.453 39.000 0.293 0.000 1.097 179 F HN 0.893 nan 8.300 nan 0.000 0.577 180 G N 0.894 110.004 108.800 0.517 0.000 2.598 180 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.244 180 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.244 180 G C -0.404 174.769 174.900 0.455 0.000 1.302 180 G CA -0.512 44.841 45.100 0.421 0.000 0.903 180 G HN 0.116 nan 8.290 nan 0.000 0.575 181 F N 1.108 121.203 119.950 0.241 0.000 2.538 181 F HA 0.480 5.007 4.527 -0.000 0.000 0.371 181 F C 1.002 176.931 175.800 0.216 0.000 1.087 181 F CA -0.419 57.699 58.000 0.197 0.000 1.250 181 F CB 0.235 39.312 39.000 0.128 0.000 1.110 181 F HN 0.560 nan 8.300 nan 0.000 0.570 182 C N 8.358 127.331 119.300 -0.544 0.000 2.264 182 C HA 0.449 4.909 4.460 -0.000 0.000 0.324 182 C C 0.325 174.843 174.990 -0.787 0.000 1.267 182 C CA -1.224 57.553 59.018 -0.402 0.000 1.618 182 C CB -0.453 27.224 27.740 -0.105 0.000 2.278 182 C HN 0.610 nan 8.230 nan 0.000 0.499 183 I N 6.968 127.248 120.570 -0.483 0.000 2.406 183 I HA 0.129 4.299 4.170 -0.000 0.000 0.293 183 I C -1.661 174.333 176.117 -0.205 0.000 1.101 183 I CA -1.021 60.105 61.300 -0.290 0.000 1.334 183 I CB 0.204 38.156 38.000 -0.079 0.000 1.421 183 I HN 0.401 nan 8.210 nan 0.000 0.513 184 P HA -0.039 nan 4.420 nan 0.000 0.266 184 P C 0.301 177.562 177.300 -0.064 0.000 1.195 184 P CA 0.361 63.404 63.100 -0.095 0.000 0.768 184 P CB 0.771 32.444 31.700 -0.045 0.000 0.838 185 S N -1.306 114.357 115.700 -0.062 0.000 3.476 185 S HA -0.142 4.328 4.470 -0.000 0.000 0.309 185 S C 0.335 174.898 174.600 -0.062 0.000 1.222 185 S CA 1.472 59.642 58.200 -0.050 0.000 0.922 185 S CB -1.796 61.387 63.200 -0.028 0.000 1.023 185 S HN 0.896 nan 8.310 nan 0.000 0.591 186 S N -0.343 115.300 115.700 -0.095 0.000 2.618 186 S HA 0.631 5.101 4.470 -0.000 0.000 0.277 186 S C -0.873 173.623 174.600 -0.174 0.000 1.138 186 S CA -0.886 57.250 58.200 -0.107 0.000 0.844 186 S CB 1.650 64.800 63.200 -0.084 0.000 1.127 186 S HN 0.386 nan 8.310 nan 0.000 0.474 187 K N 1.485 121.788 120.400 -0.163 0.000 2.298 187 K HA 0.377 4.697 4.320 -0.000 0.000 0.280 187 K C -0.962 175.449 176.600 -0.314 0.000 1.032 187 K CA -0.092 56.059 56.287 -0.226 0.000 0.958 187 K CB 0.216 32.635 32.500 -0.134 0.000 0.978 187 K HN 0.601 nan 8.250 nan 0.000 0.472 188 N N 1.066 119.420 118.700 -0.576 0.000 2.272 188 N HA 0.386 5.125 4.740 -0.000 0.000 0.305 188 N C -1.750 173.497 175.510 -0.439 0.000 1.103 188 N CA -0.620 52.050 53.050 -0.633 0.000 0.791 188 N CB 2.406 40.182 38.487 -1.185 0.000 1.356 188 N HN 0.383 nan 8.380 nan 0.000 0.486 189 T N 0.151 114.627 114.554 -0.131 0.000 2.848 189 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 189 T C -1.271 173.516 174.700 0.145 0.000 0.995 189 T CA -0.414 61.715 62.100 0.048 0.000 0.970 189 T CB 0.874 69.762 68.868 0.034 0.000 0.976 189 T HN 0.562 nan 8.240 nan 0.000 0.441 190 C N 2.982 122.421 119.300 0.231 0.000 2.783 190 C HA 0.681 5.141 4.460 -0.000 0.000 0.312 190 C C -1.061 173.886 174.990 -0.072 0.000 1.182 190 C CA -0.522 58.564 59.018 0.114 0.000 1.432 190 C CB 1.217 29.132 27.740 0.291 0.000 1.933 190 C HN 1.040 nan 8.230 nan 0.000 0.473 191 E N 3.573 123.636 120.200 -0.228 0.000 2.187 191 E HA 0.518 4.868 4.350 -0.000 0.000 0.268 191 E C -1.227 175.112 176.600 -0.435 0.000 0.896 191 E CA -0.371 55.895 56.400 -0.223 0.000 0.766 191 E CB 0.927 30.573 29.700 -0.090 0.000 1.142 191 E HN 0.815 nan 8.360 nan 0.000 0.408 192 H N 3.460 122.400 119.070 -0.217 0.000 2.690 192 H HA 0.388 4.944 4.556 -0.000 0.000 0.368 192 H C -0.364 174.734 175.328 -0.383 0.000 1.150 192 H CA -0.703 55.009 56.048 -0.559 0.000 1.174 192 H CB 1.374 30.345 29.762 -1.318 0.000 1.684 192 H HN 0.427 nan 8.280 nan 0.000 0.538 193 I N 3.298 123.756 120.570 -0.186 0.000 2.339 193 I HA 0.132 4.302 4.170 -0.000 0.000 0.290 193 I C -0.386 175.775 176.117 0.074 0.000 0.994 193 I CA -0.505 60.789 61.300 -0.011 0.000 1.191 193 I CB 0.291 38.306 38.000 0.025 0.000 1.343 193 I HN 0.447 nan 8.210 nan 0.000 0.458 194 Y N 4.020 124.325 120.300 0.008 0.000 2.404 194 Y HA 0.239 4.789 4.550 -0.000 0.000 0.344 194 Y C 0.415 176.404 175.900 0.148 0.000 0.970 194 Y CA -0.562 57.569 58.100 0.052 0.000 1.180 194 Y CB 0.893 39.261 38.460 -0.155 0.000 1.138 194 Y HN 0.431 nan 8.280 nan 0.000 0.510 195 D N 4.237 124.921 120.400 0.473 0.000 2.313 195 D HA 0.137 4.777 4.640 -0.000 0.000 0.239 195 D C -0.469 176.164 176.300 0.556 0.000 1.142 195 D CA -0.129 54.074 54.000 0.337 0.000 0.847 195 D CB 0.682 41.611 40.800 0.217 0.000 1.082 195 D HN 0.213 nan 8.370 nan 0.000 0.480 196 F N 3.827 123.840 119.950 0.105 0.000 2.484 196 F HA 0.203 4.730 4.527 -0.000 0.000 0.360 196 F C -1.177 174.633 175.800 0.016 0.000 1.101 196 F CA -2.523 55.515 58.000 0.062 0.000 1.251 196 F CB -0.198 38.748 39.000 -0.090 0.000 1.132 196 F HN 0.124 nan 8.300 nan 0.000 0.570 197 P HA 0.180 nan 4.420 nan 0.000 0.274 197 P C -2.685 174.622 177.300 0.012 0.000 1.237 197 P CA -1.402 61.710 63.100 0.019 0.000 0.793 197 P CB 0.312 31.975 31.700 -0.062 0.000 0.977 198 P HA 0.253 nan 4.420 nan 0.000 0.280 198 P C -0.436 176.845 177.300 -0.031 0.000 1.300 198 P CA 0.056 63.148 63.100 -0.012 0.000 0.785 198 P CB 0.554 32.247 31.700 -0.012 0.000 0.874 199 L N 2.738 123.934 121.223 -0.045 0.000 2.326 199 L HA 0.244 4.584 4.340 -0.000 0.000 0.278 199 L C 1.407 178.247 176.870 -0.050 0.000 1.092 199 L CA -0.587 54.214 54.840 -0.064 0.000 0.810 199 L CB 0.971 42.966 42.059 -0.107 0.000 1.153 199 L HN 0.431 nan 8.230 nan 0.000 0.439 200 S N 1.191 116.867 115.700 -0.040 0.000 2.584 200 S HA 0.084 4.554 4.470 -0.000 0.000 0.270 200 S C 0.898 175.477 174.600 -0.036 0.000 1.346 200 S CA -0.699 57.484 58.200 -0.028 0.000 1.018 200 S CB 1.251 64.444 63.200 -0.012 0.000 0.899 200 S HN 0.582 nan 8.310 nan 0.000 0.542 201 E N 1.823 122.007 120.200 -0.026 0.000 2.085 201 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 201 E C 1.876 178.460 176.600 -0.027 0.000 0.994 201 E CA 1.750 58.133 56.400 -0.028 0.000 0.801 201 E CB -0.509 29.181 29.700 -0.017 0.000 0.743 201 E HN 0.852 nan 8.360 nan 0.000 0.453 202 E N 0.764 120.958 120.200 -0.010 0.000 2.077 202 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 202 E C 2.023 178.620 176.600 -0.006 0.000 0.989 202 E CA 0.556 56.960 56.400 0.007 0.000 0.800 202 E CB -0.246 29.471 29.700 0.028 0.000 0.746 202 E HN 0.052 nan 8.360 nan 0.000 0.452 203 L N 0.586 121.792 121.223 -0.029 0.000 2.017 203 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 203 L C 2.005 178.752 176.870 -0.204 0.000 1.073 203 L CA 1.526 56.314 54.840 -0.087 0.000 0.745 203 L CB -0.337 41.681 42.059 -0.068 0.000 0.894 203 L HN 0.172 nan 8.230 nan 0.000 0.432 204 I N -1.410 119.064 120.570 -0.159 0.000 2.163 204 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 204 I C 2.376 178.403 176.117 -0.149 0.000 1.085 204 I CA 1.401 62.592 61.300 -0.183 0.000 1.347 204 I CB -0.447 37.478 38.000 -0.124 0.000 1.044 204 I HN 0.205 nan 8.210 nan 0.000 0.408 205 S N -0.069 115.579 115.700 -0.088 0.000 2.359 205 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 205 S C 1.030 175.602 174.600 -0.046 0.000 1.035 205 S CA 0.948 59.118 58.200 -0.051 0.000 1.018 205 S CB -0.277 62.914 63.200 -0.016 0.000 0.876 205 S HN 0.350 nan 8.310 nan 0.000 0.448 209 R N 1.251 121.693 120.500 -0.098 0.000 2.189 209 R HA 0.008 4.348 4.340 -0.000 0.000 0.218 209 R C 0.226 176.274 176.300 -0.421 0.000 1.074 209 R CA 1.121 57.060 56.100 -0.269 0.000 0.991 209 R CB 0.201 30.284 30.300 -0.361 0.000 0.883 209 R HN 0.336 nan 8.270 nan 0.000 0.457 210 H N 0.840 119.986 119.070 0.126 0.000 2.418 210 H HA 0.262 4.818 4.556 -0.000 0.000 0.238 210 H C -2.373 173.040 175.328 0.142 0.000 1.403 210 H CA -2.421 53.733 56.048 0.176 0.000 1.419 210 H CB 0.973 30.927 29.762 0.320 0.000 1.463 210 H HN 0.190 nan 8.280 nan 0.000 0.515 211 P HA -0.097 nan 4.420 nan 0.000 0.266 211 P C -0.331 176.835 177.300 -0.225 0.000 1.195 211 P CA 0.224 63.140 63.100 -0.307 0.000 0.768 211 P CB 0.802 32.149 31.700 -0.588 0.000 0.838 212 Y N -0.541 119.860 120.300 0.168 0.000 4.929 212 Y HA -0.202 4.348 4.550 -0.000 0.000 0.253 212 Y C 1.359 177.391 175.900 0.220 0.000 0.946 212 Y CA 1.062 59.260 58.100 0.163 0.000 1.905 212 Y CB -2.877 35.645 38.460 0.102 0.000 1.400 212 Y HN 0.460 nan 8.280 nan 0.000 0.531 213 E N -0.386 120.044 120.200 0.382 0.000 2.474 213 E HA 0.097 4.447 4.350 -0.000 0.000 0.194 213 E C 0.301 177.157 176.600 0.428 0.000 1.041 213 E CA 0.587 57.178 56.400 0.318 0.000 0.874 213 E CB 0.308 30.159 29.700 0.250 0.000 0.914 213 E HN 0.268 nan 8.360 nan 0.000 0.498 214 T N 1.789 116.692 114.554 0.582 0.000 2.767 214 T HA 0.311 4.661 4.350 -0.000 0.000 0.288 214 T C -0.274 174.781 174.700 0.592 0.000 0.963 214 T CA -0.217 62.266 62.100 0.638 0.000 1.019 214 T CB 1.195 70.455 68.868 0.653 0.000 0.923 214 T HN -0.007 nan 8.240 nan 0.000 0.468 215 Q N 1.261 121.374 119.800 0.522 0.000 2.456 215 Q HA 0.715 5.055 4.340 -0.000 0.000 0.283 215 Q C -0.927 175.343 176.000 0.451 0.000 1.084 215 Q CA -1.087 55.008 55.803 0.486 0.000 0.801 215 Q CB 2.369 31.296 28.738 0.315 0.000 1.434 215 Q HN 0.742 nan 8.270 nan 0.000 0.419 216 S N -0.235 115.681 115.700 0.360 0.000 2.595 216 S HA 0.655 5.125 4.470 -0.000 0.000 0.281 216 S C -1.416 173.231 174.600 0.079 0.000 1.117 216 S CA -0.916 57.349 58.200 0.109 0.000 0.873 216 S CB 1.963 65.012 63.200 -0.251 0.000 1.108 216 S HN 0.457 nan 8.310 nan 0.000 0.477 217 D N 1.247 121.643 120.400 -0.006 0.000 2.502 217 D HA 0.545 5.185 4.640 -0.000 0.000 0.249 217 D C -1.084 174.964 176.300 -0.421 0.000 1.092 217 D CA -0.255 53.630 54.000 -0.192 0.000 0.839 217 D CB 2.154 42.776 40.800 -0.298 0.000 1.264 217 D HN 0.493 nan 8.370 nan 0.000 0.511 218 S N 2.090 117.574 115.700 -0.361 0.000 2.498 218 S HA 0.444 4.914 4.470 -0.000 0.000 0.324 218 S C -0.470 173.865 174.600 -0.442 0.000 1.071 218 S CA -0.626 57.377 58.200 -0.328 0.000 1.113 218 S CB 0.256 63.404 63.200 -0.086 0.000 0.976 218 S HN 0.207 nan 8.310 nan 0.000 0.462 219 F N 2.651 122.478 119.950 -0.206 0.000 2.415 219 F HA 0.482 5.009 4.527 -0.000 0.000 0.348 219 F C -0.310 175.233 175.800 -0.428 0.000 1.119 219 F CA -0.852 56.988 58.000 -0.266 0.000 1.069 219 F CB 0.811 39.706 39.000 -0.175 0.000 1.124 219 F HN 0.446 nan 8.300 nan 0.000 0.472 220 Y N 2.947 123.200 120.300 -0.078 0.000 2.352 220 Y HA 0.574 5.124 4.550 -0.000 0.000 0.339 220 Y C -0.761 175.045 175.900 -0.157 0.000 0.992 220 Y CA -1.187 56.944 58.100 0.053 0.000 1.100 220 Y CB 1.170 39.784 38.460 0.257 0.000 1.192 220 Y HN 0.366 nan 8.280 nan 0.000 0.458 221 F N 1.449 121.619 119.950 0.367 0.000 2.546 221 F HA 0.747 5.274 4.527 -0.000 0.000 0.320 221 F C -0.691 175.295 175.800 0.312 0.000 1.076 221 F CA -1.310 56.855 58.000 0.275 0.000 0.928 221 F CB 1.781 40.868 39.000 0.146 0.000 1.189 221 F HN 0.024 nan 8.300 nan 0.000 0.465 222 V N 1.762 121.897 119.914 0.369 0.000 2.482 222 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 222 V C -0.848 175.351 176.094 0.175 0.000 1.026 222 V CA -1.070 61.318 62.300 0.148 0.000 0.856 222 V CB 1.438 33.091 31.823 -0.282 0.000 1.001 222 V HN 0.830 nan 8.190 nan 0.000 0.424 223 D N 3.409 123.907 120.400 0.163 0.000 2.800 223 D HA -0.170 4.470 4.640 -0.000 0.000 0.232 223 D C 0.588 176.988 176.300 0.166 0.000 1.137 223 D CA 1.383 55.476 54.000 0.156 0.000 0.718 223 D CB -0.630 40.260 40.800 0.150 0.000 1.084 223 D HN 0.969 nan 8.370 nan 0.000 0.432 224 D N -1.799 118.710 120.400 0.181 0.000 3.076 224 D HA -0.232 4.408 4.640 -0.000 0.000 0.218 224 D C 0.279 176.728 176.300 0.248 0.000 1.156 224 D CA 0.968 55.042 54.000 0.124 0.000 0.921 224 D CB -0.504 40.324 40.800 0.047 0.000 1.113 224 D HN 0.509 nan 8.370 nan 0.000 0.418 225 R N 0.171 120.886 120.500 0.358 0.000 2.562 225 R HA 0.467 4.807 4.340 -0.000 0.000 0.298 225 R C -0.106 176.429 176.300 0.392 0.000 0.961 225 R CA -1.064 55.249 56.100 0.354 0.000 0.881 225 R CB 1.876 32.319 30.300 0.239 0.000 1.159 225 R HN -0.041 nan 8.270 nan 0.000 0.450 226 L N 4.643 126.017 121.223 0.251 0.000 2.477 226 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 226 L C -0.135 176.756 176.870 0.035 0.000 1.157 226 L CA 0.267 55.040 54.840 -0.111 0.000 0.889 226 L CB 0.684 42.662 42.059 -0.135 0.000 1.158 226 L HN 0.447 nan 8.230 nan 0.000 0.473 230 N N 3.586 122.509 118.700 0.372 0.000 2.384 230 N HA 0.411 5.151 4.740 -0.000 0.000 0.301 230 N C -0.906 174.698 175.510 0.156 0.000 1.133 230 N CA -0.574 52.607 53.050 0.217 0.000 0.853 230 N CB 2.363 40.939 38.487 0.149 0.000 1.241 230 N HN 0.538 nan 8.380 nan 0.000 0.502 231 K N 0.406 120.899 120.400 0.155 0.000 2.395 231 K HA 0.903 5.223 4.320 -0.000 0.000 0.247 231 K C -1.183 175.464 176.600 0.078 0.000 0.973 231 K CA -0.928 55.430 56.287 0.119 0.000 0.828 231 K CB 2.341 34.888 32.500 0.077 0.000 1.272 231 K HN 0.621 nan 8.250 nan 0.000 0.439 232 A N 1.289 124.144 122.820 0.058 0.000 2.612 232 A HA 0.552 4.872 4.320 -0.000 0.000 0.293 232 A C -2.077 175.455 177.584 -0.087 0.000 1.075 232 A CA -0.838 51.058 52.037 -0.235 0.000 0.680 232 A CB 1.372 20.251 19.000 -0.201 0.000 1.279 232 A HN 0.784 nan 8.150 nan 0.000 0.411 233 D N -0.965 119.261 120.400 -0.289 0.000 2.523 233 D HA 0.717 5.357 4.640 -0.000 0.000 0.236 233 D C -1.358 174.762 176.300 -0.300 0.000 1.094 233 D CA -0.390 53.611 54.000 0.003 0.000 0.942 233 D CB 0.758 41.750 40.800 0.319 0.000 1.447 233 D HN 0.375 nan 8.370 nan 0.000 0.479 234 Y N -0.869 119.526 120.300 0.159 0.000 2.512 234 Y HA 0.612 5.162 4.550 -0.000 0.000 0.348 234 Y C -0.012 175.614 175.900 -0.457 0.000 0.990 234 Y CA -1.155 56.853 58.100 -0.153 0.000 1.033 234 Y CB 2.627 40.925 38.460 -0.270 0.000 1.259 234 Y HN 0.469 nan 8.280 nan 0.000 0.461 235 S N 1.094 116.460 115.700 -0.557 0.000 2.500 235 S HA 0.548 5.018 4.470 -0.000 0.000 0.301 235 S C -1.338 172.866 174.600 -0.660 0.000 1.092 235 S CA -0.419 57.370 58.200 -0.685 0.000 1.030 235 S CB 0.440 63.200 63.200 -0.732 0.000 1.031 235 S HN 0.576 nan 8.310 nan 0.000 0.483 236 Y N 2.105 122.371 120.300 -0.056 0.000 2.716 236 Y HA 0.397 4.947 4.550 -0.000 0.000 0.260 236 Y C 1.042 176.944 175.900 0.003 0.000 1.141 236 Y CA -0.565 57.548 58.100 0.021 0.000 1.168 236 Y CB 0.178 38.660 38.460 0.037 0.000 1.189 236 Y HN 0.456 nan 8.280 nan 0.000 0.549 237 S N -0.421 115.295 115.700 0.028 0.000 2.607 237 S HA 0.510 4.980 4.470 -0.000 0.000 0.272 237 S C 1.110 175.733 174.600 0.038 0.000 1.166 237 S CA -0.331 57.881 58.200 0.020 0.000 1.021 237 S CB 0.155 63.333 63.200 -0.036 0.000 1.113 237 S HN 0.498 nan 8.310 nan 0.000 0.531 238 G N 0.000 108.819 108.800 0.031 0.000 5.446 238 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 238 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 238 G CA 0.000 45.124 45.100 0.041 0.000 0.502 238 G HN 0.000 nan 8.290 nan 0.000 0.925