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 1syx_1_A DATA FIRST_RESID 3 DATA SEQUENCE YMLPHLHNGW QVDQAILSEE DRVVVIRFGH DWDPTCMKMD EVLYSIAEKV DATA SEQUENCE KNFAVIYLVD ITEVPDFNKM YELYDPCTVM FFFRNKHIMI DLGTGNNNKI DATA SEQUENCE NWAMEDKQEM VDIIETVYRG ARKGRGLVVS PKDYS 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 176.046 175.900 0.244 0.000 1.272 3 Y CA 0.000 58.184 58.100 0.140 0.000 1.940 3 Y CB 0.000 38.526 38.460 0.109 0.000 1.050 4 M N 1.416 121.178 119.600 0.269 0.000 2.250 4 M HA 0.256 4.738 4.480 0.003 0.000 0.325 4 M C -0.121 176.318 176.300 0.231 0.000 1.084 4 M CA 0.183 55.631 55.300 0.247 0.000 1.161 4 M CB 0.567 33.251 32.600 0.141 0.000 1.481 4 M HN 0.329 nan 8.290 nan 0.000 0.449 5 L N 5.308 126.666 121.223 0.226 0.000 2.485 5 L HA 0.187 4.529 4.340 0.003 0.000 0.275 5 L C -1.855 175.091 176.870 0.127 0.000 1.207 5 L CA -1.623 53.273 54.840 0.094 0.000 0.855 5 L CB -0.145 41.919 42.059 0.009 0.000 1.114 5 L HN 0.528 nan 8.230 nan 0.000 0.485 6 P HA 0.094 nan 4.420 nan 0.000 0.271 6 P C -1.037 176.340 177.300 0.128 0.000 1.218 6 P CA 0.088 63.263 63.100 0.125 0.000 0.780 6 P CB 0.583 32.311 31.700 0.048 0.000 0.901 7 H N 1.101 120.175 119.070 0.006 0.000 2.621 7 H HA 0.516 5.074 4.556 0.004 0.000 0.360 7 H C -0.294 174.815 175.328 -0.365 0.000 1.163 7 H CA -0.892 55.061 56.048 -0.158 0.000 1.194 7 H CB 1.832 31.479 29.762 -0.191 0.000 1.649 7 H HN 0.257 nan 8.280 nan 0.000 0.532 8 L N 1.945 122.962 121.223 -0.344 0.000 2.365 8 L HA 0.259 4.601 4.340 0.003 0.000 0.273 8 L C 0.425 177.084 176.870 -0.352 0.000 1.000 8 L CA -0.670 53.947 54.840 -0.372 0.000 0.819 8 L CB 1.967 43.833 42.059 -0.321 0.000 1.284 8 L HN 0.657 nan 8.230 nan 0.000 0.418 9 H N 1.255 120.377 119.070 0.087 0.000 2.755 9 H HA 0.244 4.803 4.556 0.004 0.000 0.273 9 H C -0.665 174.734 175.328 0.118 0.000 1.055 9 H CA -0.092 56.021 56.048 0.107 0.000 1.191 9 H CB 0.627 30.449 29.762 0.099 0.000 1.536 9 H HN 0.720 nan 8.280 nan 0.000 0.529 10 N N -2.111 116.715 118.700 0.210 0.000 2.927 10 N HA 0.208 4.949 4.740 0.003 0.000 0.248 10 N C 1.131 176.767 175.510 0.210 0.000 1.443 10 N CA -0.263 52.906 53.050 0.198 0.000 0.870 10 N CB 0.340 38.953 38.487 0.210 0.000 1.444 10 N HN -0.138 nan 8.380 nan 0.000 0.519 11 G N -0.460 108.445 108.800 0.175 0.000 2.440 11 G HA2 -0.279 3.683 3.960 0.003 0.000 0.218 11 G HA3 -0.279 3.683 3.960 0.003 0.000 0.218 11 G C 0.763 175.817 174.900 0.258 0.000 1.154 11 G CA 0.782 45.994 45.100 0.187 0.000 0.767 11 G HN 0.662 nan 8.290 nan 0.000 0.552 12 W N 1.164 122.490 121.300 0.043 0.000 2.335 12 W HA -0.115 4.547 4.660 0.004 0.000 0.311 12 W C 2.733 179.255 176.519 0.006 0.000 1.213 12 W CA 1.848 59.208 57.345 0.024 0.000 1.274 12 W CB -0.163 29.301 29.460 0.007 0.000 1.148 12 W HN 0.279 nan 8.180 nan 0.000 0.498 13 Q N -0.410 119.393 119.800 0.005 0.000 2.079 13 Q HA -0.193 4.149 4.340 0.003 0.000 0.200 13 Q C 2.142 177.935 176.000 -0.344 0.000 0.974 13 Q CA 2.119 57.748 55.803 -0.289 0.000 0.840 13 Q CB -0.482 28.221 28.738 -0.059 0.000 0.898 13 Q HN 0.228 nan 8.270 nan 0.000 0.430 14 V N 1.464 121.272 119.914 -0.176 0.000 2.343 14 V HA -0.263 3.859 4.120 0.003 0.000 0.247 14 V C 1.568 177.487 176.094 -0.291 0.000 1.051 14 V CA 1.937 64.085 62.300 -0.253 0.000 1.036 14 V CB -0.525 31.260 31.823 -0.063 0.000 0.654 14 V HN 0.327 nan 8.190 nan 0.000 0.451 15 D N -0.349 119.969 120.400 -0.137 0.000 2.104 15 D HA -0.169 4.473 4.640 0.003 0.000 0.194 15 D C 2.373 178.501 176.300 -0.285 0.000 0.994 15 D CA 1.173 55.079 54.000 -0.157 0.000 0.830 15 D CB -0.290 40.480 40.800 -0.051 0.000 0.959 15 D HN 0.374 nan 8.370 nan 0.000 0.452 16 Q N 0.439 119.978 119.800 -0.435 0.000 2.084 16 Q HA -0.036 4.306 4.340 0.003 0.000 0.202 16 Q C 2.229 178.017 176.000 -0.354 0.000 0.978 16 Q CA 1.257 56.788 55.803 -0.452 0.000 0.844 16 Q CB -0.702 27.621 28.738 -0.692 0.000 0.898 16 Q HN 0.289 nan 8.270 nan 0.000 0.426 17 A N 0.820 123.387 122.820 -0.421 0.000 1.902 17 A HA -0.131 4.191 4.320 0.003 0.000 0.217 17 A C 2.228 179.644 177.584 -0.279 0.000 1.181 17 A CA 1.163 52.952 52.037 -0.414 0.000 0.623 17 A CB -0.691 17.814 19.000 -0.826 0.000 0.818 17 A HN 0.316 nan 8.150 nan 0.000 0.443 18 I N -0.770 119.600 120.570 -0.334 0.000 2.286 18 I HA -0.201 3.971 4.170 0.003 0.000 0.248 18 I C 2.129 178.146 176.117 -0.167 0.000 1.115 18 I CA 0.712 61.840 61.300 -0.286 0.000 1.392 18 I CB -0.197 37.514 38.000 -0.482 0.000 1.065 18 I HN 0.216 nan 8.210 nan 0.000 0.418 19 L N 0.474 121.593 121.223 -0.172 0.000 2.376 19 L HA -0.083 4.259 4.340 0.003 0.000 0.219 19 L C 2.485 179.290 176.870 -0.109 0.000 1.133 19 L CA 1.775 56.541 54.840 -0.123 0.000 0.816 19 L CB -0.882 41.100 42.059 -0.128 0.000 0.933 19 L HN 0.312 nan 8.230 nan 0.000 0.449 20 S N -2.305 113.327 115.700 -0.114 0.000 2.556 20 S HA 0.127 4.599 4.470 0.003 0.000 0.216 20 S C 0.464 175.029 174.600 -0.058 0.000 0.970 20 S CA -0.328 57.821 58.200 -0.086 0.000 0.912 20 S CB 0.032 63.176 63.200 -0.093 0.000 0.790 20 S HN 0.260 nan 8.310 nan 0.000 0.504 21 E N 1.673 121.835 120.200 -0.064 0.000 2.114 21 E HA 0.323 4.675 4.350 0.003 0.000 0.266 21 E C -0.164 176.356 176.600 -0.134 0.000 0.896 21 E CA -0.349 56.019 56.400 -0.053 0.000 0.750 21 E CB 1.505 31.206 29.700 0.001 0.000 1.121 21 E HN 0.201 nan 8.360 nan 0.000 0.413 22 E N 1.139 121.276 120.200 -0.105 0.000 2.230 22 E HA -0.019 4.333 4.350 0.003 0.000 0.192 22 E C 0.016 176.530 176.600 -0.143 0.000 0.987 22 E CA 0.814 57.123 56.400 -0.152 0.000 0.841 22 E CB 0.427 30.089 29.700 -0.063 0.000 0.783 22 E HN 0.426 nan 8.360 nan 0.000 0.481 23 D N -0.067 120.355 120.400 0.036 0.000 2.620 23 D HA 0.155 4.797 4.640 0.003 0.000 0.260 23 D C -0.155 176.439 176.300 0.489 0.000 1.367 23 D CA -0.038 54.144 54.000 0.304 0.000 0.805 23 D CB 1.301 42.245 40.800 0.241 0.000 1.096 23 D HN -0.095 nan 8.370 nan 0.000 0.488 24 R N 0.575 121.316 120.500 0.402 0.000 2.651 24 R HA 0.407 4.749 4.340 0.003 0.000 0.278 24 R C -0.595 176.016 176.300 0.519 0.000 1.010 24 R CA -0.763 55.573 56.100 0.394 0.000 0.896 24 R CB 2.962 33.342 30.300 0.132 0.000 1.211 24 R HN -0.183 nan 8.270 nan 0.000 0.456 25 V N 3.032 123.289 119.914 0.571 0.000 2.585 25 V HA 0.030 4.152 4.120 0.003 0.000 0.296 25 V C 0.284 176.572 176.094 0.323 0.000 1.035 25 V CA -0.038 62.578 62.300 0.527 0.000 1.084 25 V CB 1.160 33.244 31.823 0.436 0.000 0.953 25 V HN 0.415 nan 8.190 nan 0.000 0.483 26 V N 6.494 126.610 119.914 0.336 0.000 2.368 26 V HA 0.228 4.349 4.120 0.003 0.000 0.266 26 V C 0.105 176.349 176.094 0.251 0.000 1.045 26 V CA -0.342 62.105 62.300 0.245 0.000 0.899 26 V CB 1.338 33.278 31.823 0.194 0.000 1.006 26 V HN 0.614 nan 8.190 nan 0.000 0.470 27 V N 7.347 127.320 119.914 0.098 0.000 2.383 27 V HA 0.476 4.598 4.120 0.003 0.000 0.275 27 V C -0.006 175.987 176.094 -0.168 0.000 1.036 27 V CA -0.260 61.993 62.300 -0.077 0.000 0.889 27 V CB 1.412 33.182 31.823 -0.088 0.000 0.985 27 V HN 0.656 nan 8.190 nan 0.000 0.459 28 I N 5.493 125.895 120.570 -0.280 0.000 2.436 28 I HA 0.512 4.684 4.170 0.003 0.000 0.289 28 I C -0.015 175.777 176.117 -0.543 0.000 1.010 28 I CA -0.660 60.378 61.300 -0.438 0.000 1.098 28 I CB 1.793 39.428 38.000 -0.609 0.000 1.266 28 I HN 0.430 nan 8.210 nan 0.000 0.434 29 R N 6.983 127.175 120.500 -0.513 0.000 2.215 29 R HA 0.410 4.752 4.340 0.003 0.000 0.336 29 R C -1.703 174.328 176.300 -0.448 0.000 0.996 29 R CA -0.459 55.396 56.100 -0.408 0.000 0.847 29 R CB 0.479 30.595 30.300 -0.306 0.000 1.127 29 R HN 0.390 nan 8.270 nan 0.000 0.465 30 F N 3.075 122.909 119.950 -0.193 0.000 2.410 30 F HA 0.540 5.067 4.527 0.001 0.000 0.349 30 F C 1.327 176.997 175.800 -0.217 0.000 1.117 30 F CA 0.531 58.423 58.000 -0.180 0.000 1.104 30 F CB 1.980 40.904 39.000 -0.127 0.000 1.122 30 F HN 0.757 nan 8.300 nan 0.000 0.483 31 G N 2.209 110.920 108.800 -0.147 0.000 2.600 31 G HA2 0.225 4.187 3.960 0.003 0.000 0.103 31 G HA3 0.225 4.187 3.960 0.003 0.000 0.103 31 G C -1.605 172.833 174.900 -0.769 0.000 1.090 31 G CA -0.746 44.153 45.100 -0.335 0.000 1.090 31 G HN 0.551 nan 8.290 nan 0.000 0.500 32 H N -0.040 118.814 119.070 -0.360 0.000 3.038 32 H HA 0.301 4.859 4.556 0.003 0.000 0.362 32 H C -0.369 174.658 175.328 -0.502 0.000 1.167 32 H CA -0.521 55.217 56.048 -0.518 0.000 1.197 32 H CB 2.336 31.388 29.762 -1.183 0.000 1.840 32 H HN 0.397 nan 8.280 nan 0.000 0.540 33 D N 1.513 121.839 120.400 -0.122 0.000 2.149 33 D HA -0.155 4.487 4.640 0.003 0.000 0.198 33 D C 2.015 178.318 176.300 0.004 0.000 0.990 33 D CA 1.414 55.407 54.000 -0.012 0.000 0.839 33 D CB 0.013 40.888 40.800 0.126 0.000 0.948 33 D HN 0.676 nan 8.370 nan 0.000 0.460 34 W N 1.280 122.651 121.300 0.120 0.000 2.595 34 W HA 0.027 4.690 4.660 0.005 0.000 0.257 34 W C 0.010 176.569 176.519 0.065 0.000 1.267 34 W CA -0.314 57.075 57.345 0.074 0.000 1.300 34 W CB -0.893 28.597 29.460 0.051 0.000 1.120 34 W HN -0.106 nan 8.180 nan 0.000 0.618 35 D N 2.195 122.430 120.400 -0.274 0.000 2.351 35 D HA 0.104 4.746 4.640 0.003 0.000 0.251 35 D C -1.527 174.764 176.300 -0.014 0.000 1.137 35 D CA -1.557 52.321 54.000 -0.205 0.000 0.879 35 D CB 1.875 42.354 40.800 -0.536 0.000 1.181 35 D HN -0.319 nan 8.370 nan 0.000 0.448 36 P HA -0.144 nan 4.420 nan 0.000 0.215 36 P C 1.116 178.435 177.300 0.031 0.000 1.153 36 P CA 1.216 64.355 63.100 0.064 0.000 0.853 36 P CB 0.124 31.877 31.700 0.087 0.000 0.788 37 T N -1.210 113.358 114.554 0.023 0.000 2.708 37 T HA -0.159 4.192 4.350 0.003 0.000 0.266 37 T C 1.884 176.569 174.700 -0.025 0.000 1.037 37 T CA 1.430 63.538 62.100 0.014 0.000 1.146 37 T CB -1.333 67.553 68.868 0.030 0.000 0.865 37 T HN 0.134 nan 8.240 nan 0.000 0.435 38 C N 1.134 120.398 119.300 -0.060 0.000 2.413 38 C HA -0.003 4.459 4.460 0.003 0.000 0.277 38 C C 2.809 177.760 174.990 -0.064 0.000 1.265 38 C CA 0.613 59.576 59.018 -0.091 0.000 1.752 38 C CB -1.159 26.494 27.740 -0.146 0.000 1.998 38 C HN 0.554 nan 8.230 nan 0.000 0.489 39 M N 0.288 119.867 119.600 -0.035 0.000 2.108 39 M HA -0.196 4.286 4.480 0.003 0.000 0.261 39 M C 2.283 178.576 176.300 -0.013 0.000 1.066 39 M CA 1.822 57.113 55.300 -0.014 0.000 1.107 39 M CB -0.382 32.226 32.600 0.013 0.000 1.356 39 M HN 0.379 nan 8.290 nan 0.000 0.406 40 K N -0.573 119.823 120.400 -0.006 0.000 2.103 40 K HA -0.135 4.187 4.320 0.003 0.000 0.204 40 K C 1.899 178.489 176.600 -0.017 0.000 1.052 40 K CA 1.239 57.526 56.287 0.001 0.000 0.945 40 K CB -0.181 32.330 32.500 0.017 0.000 0.722 40 K HN 0.167 nan 8.250 nan 0.000 0.443 41 M N 1.691 121.265 119.600 -0.044 0.000 2.132 41 M HA -0.119 4.363 4.480 0.003 0.000 0.263 41 M C 0.914 177.174 176.300 -0.067 0.000 1.065 41 M CA 1.779 57.032 55.300 -0.078 0.000 1.122 41 M CB -0.158 32.369 32.600 -0.123 0.000 1.365 41 M HN -0.029 nan 8.290 nan 0.000 0.411 42 D N 0.140 120.505 120.400 -0.060 0.000 2.144 42 D HA -0.195 4.447 4.640 0.003 0.000 0.199 42 D C 1.933 178.241 176.300 0.013 0.000 0.984 42 D CA 1.271 55.245 54.000 -0.043 0.000 0.834 42 D CB -0.429 40.342 40.800 -0.048 0.000 0.955 42 D HN 0.532 nan 8.370 nan 0.000 0.465 43 E N 0.836 121.043 120.200 0.011 0.000 2.153 43 E HA -0.119 4.232 4.350 0.003 0.000 0.194 43 E C 2.044 178.694 176.600 0.084 0.000 0.988 43 E CA 0.487 56.916 56.400 0.049 0.000 0.811 43 E CB 0.137 29.850 29.700 0.021 0.000 0.746 43 E HN 0.086 nan 8.360 nan 0.000 0.466 44 V N 1.416 121.350 119.914 0.033 0.000 2.270 44 V HA -0.251 3.871 4.120 0.003 0.000 0.245 44 V C 2.686 178.784 176.094 0.006 0.000 1.043 44 V CA 1.424 63.734 62.300 0.016 0.000 1.014 44 V CB -0.523 31.292 31.823 -0.013 0.000 0.645 44 V HN 0.259 nan 8.190 nan 0.000 0.447 45 L N -1.053 120.161 121.223 -0.014 0.000 2.012 45 L HA -0.254 4.088 4.340 0.003 0.000 0.210 45 L C 2.528 179.384 176.870 -0.023 0.000 1.073 45 L CA 2.338 57.151 54.840 -0.045 0.000 0.748 45 L CB -0.831 41.179 42.059 -0.081 0.000 0.891 45 L HN 0.441 nan 8.230 nan 0.000 0.431 46 Y N 1.098 121.350 120.300 -0.080 0.000 2.128 46 Y HA -0.337 4.215 4.550 0.003 0.000 0.284 46 Y C 2.932 178.797 175.900 -0.058 0.000 1.154 46 Y CA 1.916 59.978 58.100 -0.063 0.000 1.149 46 Y CB -0.261 38.178 38.460 -0.036 0.000 0.976 46 Y HN 0.251 nan 8.280 nan 0.000 0.505 47 S N -0.005 115.695 115.700 0.001 0.000 2.489 47 S HA -0.102 4.370 4.470 0.003 0.000 0.228 47 S C 1.588 176.110 174.600 -0.131 0.000 0.995 47 S CA 0.888 59.039 58.200 -0.082 0.000 0.934 47 S CB -1.116 62.117 63.200 0.055 0.000 0.771 47 S HN 0.671 nan 8.310 nan 0.000 0.522 48 I N -2.535 117.961 120.570 -0.123 0.000 4.057 48 I HA 0.573 4.745 4.170 0.003 0.000 0.334 48 I C 2.104 178.111 176.117 -0.182 0.000 1.308 48 I CA 0.136 61.362 61.300 -0.124 0.000 1.125 48 I CB -0.214 37.740 38.000 -0.075 0.000 1.034 48 I HN 0.183 nan 8.210 nan 0.000 0.401 49 A N 1.748 124.434 122.820 -0.223 0.000 1.892 49 A HA -0.188 4.134 4.320 0.003 0.000 0.218 49 A C 2.283 179.708 177.584 -0.263 0.000 1.188 49 A CA 1.914 53.801 52.037 -0.251 0.000 0.631 49 A CB -0.532 18.312 19.000 -0.260 0.000 0.822 49 A HN 0.478 nan 8.150 nan 0.000 0.447 50 E N -0.241 119.804 120.200 -0.259 0.000 2.106 50 E HA -0.151 4.200 4.350 0.003 0.000 0.192 50 E C 2.018 178.500 176.600 -0.196 0.000 0.984 50 E CA 1.161 57.425 56.400 -0.227 0.000 0.806 50 E CB -0.241 29.325 29.700 -0.223 0.000 0.750 50 E HN 0.658 nan 8.360 nan 0.000 0.458 51 K N 0.312 120.605 120.400 -0.178 0.000 2.026 51 K HA -0.113 4.209 4.320 0.003 0.000 0.208 51 K C 1.995 178.480 176.600 -0.192 0.000 1.048 51 K CA 1.538 57.746 56.287 -0.132 0.000 0.929 51 K CB 0.045 32.492 32.500 -0.089 0.000 0.713 51 K HN 0.099 nan 8.250 nan 0.000 0.439 52 V N -0.443 119.262 119.914 -0.348 0.000 3.633 52 V HA 0.034 4.156 4.120 0.003 0.000 0.283 52 V C 1.523 177.083 176.094 -0.890 0.000 1.305 52 V CA 0.587 62.393 62.300 -0.824 0.000 1.153 52 V CB -0.410 30.949 31.823 -0.774 0.000 0.950 52 V HN 0.248 nan 8.190 nan 0.000 0.432 53 K N 0.532 120.650 120.400 -0.470 0.000 2.360 53 K HA -0.120 4.201 4.320 0.003 0.000 0.201 53 K C 1.588 178.013 176.600 -0.292 0.000 1.046 53 K CA 1.767 57.845 56.287 -0.348 0.000 0.945 53 K CB -0.533 31.823 32.500 -0.238 0.000 0.750 53 K HN 0.509 nan 8.250 nan 0.000 0.464 54 N N 0.336 118.873 118.700 -0.272 0.000 2.331 54 N HA -0.059 4.683 4.740 0.003 0.000 0.180 54 N C 0.816 176.275 175.510 -0.086 0.000 1.019 54 N CA 1.325 54.313 53.050 -0.103 0.000 0.881 54 N CB 0.111 38.617 38.487 0.031 0.000 0.972 54 N HN 0.503 nan 8.380 nan 0.000 0.435 55 F N -1.887 117.893 119.950 -0.284 0.000 2.838 55 F HA 0.670 5.198 4.527 0.002 0.000 0.329 55 F C -0.162 175.486 175.800 -0.254 0.000 1.116 55 F CA -0.883 56.815 58.000 -0.503 0.000 1.155 55 F CB 0.287 38.609 39.000 -1.130 0.000 1.106 55 F HN -0.204 nan 8.300 nan 0.000 0.538 56 A N 0.826 123.380 122.820 -0.444 0.000 2.517 56 A HA 0.691 5.013 4.320 0.003 0.000 0.297 56 A C -1.898 175.540 177.584 -0.244 0.000 1.050 56 A CA -0.680 51.210 52.037 -0.245 0.000 0.694 56 A CB 1.583 20.409 19.000 -0.290 0.000 1.277 56 A HN 0.315 nan 8.150 nan 0.000 0.400 57 V N 3.370 123.190 119.914 -0.156 0.000 2.628 57 V HA 0.777 4.898 4.120 0.003 0.000 0.306 57 V C -1.045 174.867 176.094 -0.304 0.000 1.045 57 V CA -0.722 61.418 62.300 -0.267 0.000 0.905 57 V CB 1.465 33.135 31.823 -0.255 0.000 0.997 57 V HN 0.727 nan 8.190 nan 0.000 0.436 58 I N 6.809 127.117 120.570 -0.437 0.000 2.433 58 I HA 0.514 4.686 4.170 0.003 0.000 0.292 58 I C -1.280 174.499 176.117 -0.563 0.000 1.001 58 I CA -0.410 60.665 61.300 -0.374 0.000 1.119 58 I CB 1.807 39.646 38.000 -0.269 0.000 1.289 58 I HN 0.560 nan 8.210 nan 0.000 0.438 59 Y N 5.535 125.684 120.300 -0.251 0.000 2.462 59 Y HA 0.613 5.164 4.550 0.002 0.000 0.346 59 Y C -0.490 175.167 175.900 -0.404 0.000 0.976 59 Y CA -0.936 56.983 58.100 -0.302 0.000 1.044 59 Y CB 1.906 40.185 38.460 -0.302 0.000 1.230 59 Y HN 0.233 nan 8.280 nan 0.000 0.455 60 L N 3.927 124.962 121.223 -0.313 0.000 2.307 60 L HA 0.703 5.045 4.340 0.003 0.000 0.284 60 L C -1.019 175.620 176.870 -0.385 0.000 1.023 60 L CA -1.075 53.486 54.840 -0.466 0.000 0.810 60 L CB 1.278 42.899 42.059 -0.730 0.000 1.231 60 L HN 0.306 nan 8.230 nan 0.000 0.423 61 V N 1.591 121.303 119.914 -0.337 0.000 2.487 61 V HA 0.231 4.353 4.120 0.003 0.000 0.298 61 V C -0.361 175.681 176.094 -0.086 0.000 1.028 61 V CA -0.665 61.523 62.300 -0.187 0.000 0.860 61 V CB 2.168 33.861 31.823 -0.216 0.000 0.991 61 V HN 0.689 nan 8.190 nan 0.000 0.427 62 D N 4.475 124.876 120.400 0.003 0.000 2.316 62 D HA 0.199 4.841 4.640 0.003 0.000 0.245 62 D C 1.025 177.324 176.300 -0.003 0.000 1.171 62 D CA -0.327 53.654 54.000 -0.031 0.000 0.856 62 D CB 1.468 42.345 40.800 0.129 0.000 1.090 62 D HN 0.662 nan 8.370 nan 0.000 0.476 63 I N 1.017 121.486 120.570 -0.167 0.000 3.646 63 I HA 0.010 4.182 4.170 0.003 0.000 0.301 63 I C 1.065 177.255 176.117 0.122 0.000 1.276 63 I CA -0.120 61.185 61.300 0.010 0.000 1.254 63 I CB 0.064 38.058 38.000 -0.010 0.000 1.020 63 I HN 0.074 nan 8.210 nan 0.000 0.473 64 T N 0.565 115.256 114.554 0.227 0.000 2.866 64 T HA -0.082 4.270 4.350 0.003 0.000 0.250 64 T C 1.692 176.507 174.700 0.192 0.000 1.033 64 T CA 1.328 63.601 62.100 0.287 0.000 1.145 64 T CB -0.037 69.078 68.868 0.410 0.000 0.866 64 T HN 0.493 nan 8.240 nan 0.000 0.434 65 E N 0.845 121.161 120.200 0.194 0.000 2.110 65 E HA -0.092 4.260 4.350 0.003 0.000 0.193 65 E C -0.085 176.600 176.600 0.141 0.000 0.988 65 E CA 0.846 57.346 56.400 0.166 0.000 0.804 65 E CB 0.230 30.049 29.700 0.199 0.000 0.745 65 E HN 0.198 nan 8.360 nan 0.000 0.458 66 V N 2.502 122.504 119.914 0.146 0.000 2.266 66 V HA 0.196 4.318 4.120 0.003 0.000 0.266 66 V C -2.117 174.045 176.094 0.113 0.000 1.036 66 V CA -0.916 61.468 62.300 0.140 0.000 0.828 66 V CB 1.123 33.075 31.823 0.215 0.000 1.081 66 V HN 0.175 nan 8.190 nan 0.000 0.449 67 P HA 0.105 nan 4.420 nan 0.000 0.255 67 P C 0.659 177.888 177.300 -0.118 0.000 1.248 67 P CA 0.224 63.325 63.100 0.002 0.000 0.807 67 P CB 0.509 32.222 31.700 0.022 0.000 1.150 68 D N 0.128 120.376 120.400 -0.253 0.000 2.203 68 D HA -0.180 4.462 4.640 0.003 0.000 0.199 68 D C 0.907 176.775 176.300 -0.720 0.000 0.997 68 D CA 1.438 55.093 54.000 -0.574 0.000 0.863 68 D CB -0.795 39.445 40.800 -0.932 0.000 0.928 68 D HN 0.333 nan 8.370 nan 0.000 0.458 69 F N -0.468 119.386 119.950 -0.159 0.000 2.678 69 F HA 0.235 4.764 4.527 0.003 0.000 0.305 69 F C 1.660 177.241 175.800 -0.364 0.000 1.090 69 F CA -0.498 57.318 58.000 -0.307 0.000 1.272 69 F CB -0.021 38.811 39.000 -0.280 0.000 1.060 69 F HN -0.229 nan 8.300 nan 0.000 0.576 70 N N 1.484 120.081 118.700 -0.172 0.000 2.036 70 N HA -0.220 4.522 4.740 0.003 0.000 0.195 70 N C 1.907 177.254 175.510 -0.272 0.000 1.037 70 N CA 1.470 54.381 53.050 -0.231 0.000 0.855 70 N CB -0.389 38.027 38.487 -0.117 0.000 1.033 70 N HN 0.268 nan 8.380 nan 0.000 0.423 71 K N 0.413 120.729 120.400 -0.140 0.000 2.026 71 K HA -0.048 4.274 4.320 0.003 0.000 0.208 71 K C 2.159 178.682 176.600 -0.128 0.000 1.048 71 K CA 1.079 57.325 56.287 -0.068 0.000 0.929 71 K CB -0.164 32.318 32.500 -0.029 0.000 0.713 71 K HN 0.081 nan 8.250 nan 0.000 0.439 72 M N -0.392 119.073 119.600 -0.225 0.000 2.073 72 M HA -0.222 4.260 4.480 0.003 0.000 0.258 72 M C 0.901 177.004 176.300 -0.328 0.000 1.070 72 M CA 1.864 56.955 55.300 -0.348 0.000 1.103 72 M CB -0.004 32.239 32.600 -0.596 0.000 1.321 72 M HN 0.271 nan 8.290 nan 0.000 0.405 73 Y N -0.693 119.526 120.300 -0.135 0.000 2.555 73 Y HA 0.196 4.747 4.550 0.002 0.000 0.259 73 Y C -0.065 175.689 175.900 -0.243 0.000 1.179 73 Y CA -0.636 57.350 58.100 -0.189 0.000 1.230 73 Y CB 0.255 38.545 38.460 -0.284 0.000 1.146 73 Y HN 0.253 nan 8.280 nan 0.000 0.526 74 E N 1.167 121.249 120.200 -0.196 0.000 2.228 74 E HA -0.230 4.121 4.350 0.003 0.000 0.213 74 E C -0.746 175.467 176.600 -0.645 0.000 1.282 74 E CA 0.109 56.254 56.400 -0.425 0.000 0.707 74 E CB -1.400 28.300 29.700 0.000 0.000 1.150 74 E HN 0.536 nan 8.360 nan 0.000 0.362 75 L N 1.260 122.043 121.223 -0.733 0.000 2.384 75 L HA 0.090 4.432 4.340 0.003 0.000 0.258 75 L C 0.661 177.291 176.870 -0.400 0.000 1.266 75 L CA 0.297 54.869 54.840 -0.446 0.000 1.162 75 L CB -0.434 41.409 42.059 -0.359 0.000 1.375 75 L HN 0.295 nan 8.230 nan 0.000 0.420 76 Y N -1.781 118.549 120.300 0.050 0.000 2.445 76 Y HA 0.153 4.704 4.550 0.002 0.000 0.247 76 Y C 0.908 176.855 175.900 0.078 0.000 1.129 76 Y CA -0.960 57.180 58.100 0.066 0.000 1.251 76 Y CB 0.770 39.264 38.460 0.057 0.000 1.176 76 Y HN 0.419 nan 8.280 nan 0.000 0.522 77 D N 1.389 121.889 120.400 0.167 0.000 2.313 77 D HA 0.073 4.715 4.640 0.003 0.000 0.247 77 D C -1.575 174.795 176.300 0.117 0.000 1.094 77 D CA -1.223 52.859 54.000 0.137 0.000 0.925 77 D CB 1.248 42.116 40.800 0.112 0.000 1.188 77 D HN -0.008 nan 8.370 nan 0.000 0.430 78 P HA -0.093 nan 4.420 nan 0.000 0.216 78 P C 0.453 177.767 177.300 0.024 0.000 1.153 78 P CA 0.833 63.980 63.100 0.077 0.000 0.858 78 P CB 0.343 32.081 31.700 0.065 0.000 0.789 79 C N -1.005 118.305 119.300 0.017 0.000 2.481 79 C HA 0.592 5.054 4.460 0.003 0.000 0.324 79 C C -0.895 174.078 174.990 -0.029 0.000 1.170 79 C CA -0.111 58.888 59.018 -0.031 0.000 1.361 79 C CB 0.471 28.177 27.740 -0.056 0.000 1.977 79 C HN 0.066 nan 8.230 nan 0.000 0.459 80 T N 5.132 119.668 114.554 -0.030 0.000 2.881 80 T HA 0.466 4.817 4.350 0.003 0.000 0.291 80 T C -0.780 173.869 174.700 -0.085 0.000 0.990 80 T CA -0.303 61.780 62.100 -0.028 0.000 0.976 80 T CB 1.416 70.309 68.868 0.043 0.000 0.970 80 T HN 0.552 nan 8.240 nan 0.000 0.438 81 V N 5.342 125.129 119.914 -0.213 0.000 2.394 81 V HA 0.573 4.695 4.120 0.003 0.000 0.282 81 V C -0.108 175.721 176.094 -0.442 0.000 1.031 81 V CA -0.482 61.598 62.300 -0.367 0.000 0.881 81 V CB 1.289 32.841 31.823 -0.451 0.000 0.982 81 V HN 0.841 nan 8.190 nan 0.000 0.451 82 M N 4.422 123.728 119.600 -0.489 0.000 2.644 82 M HA 0.664 5.145 4.480 0.003 0.000 0.304 82 M C -1.506 174.378 176.300 -0.692 0.000 1.215 82 M CA -0.343 54.666 55.300 -0.485 0.000 0.871 82 M CB 2.735 35.151 32.600 -0.306 0.000 1.740 82 M HN 0.437 nan 8.290 nan 0.000 0.464 83 F N 0.788 120.565 119.950 -0.289 0.000 2.532 83 F HA 0.691 5.219 4.527 0.001 0.000 0.321 83 F C -1.002 174.538 175.800 -0.434 0.000 1.089 83 F CA -0.528 57.361 58.000 -0.185 0.000 0.926 83 F CB 1.507 40.453 39.000 -0.090 0.000 1.168 83 F HN 0.283 nan 8.300 nan 0.000 0.459 84 F N 2.471 122.592 119.950 0.286 0.000 2.569 84 F HA 0.532 5.067 4.527 0.012 0.000 0.312 84 F C -1.110 174.872 175.800 0.304 0.000 1.109 84 F CA -1.117 57.018 58.000 0.224 0.000 0.919 84 F CB 2.114 41.170 39.000 0.094 0.000 1.211 84 F HN 0.302 nan 8.300 nan 0.000 0.446 85 F N 2.979 123.076 119.950 0.246 0.000 2.557 85 F HA 0.543 5.072 4.527 0.004 0.000 0.316 85 F C 0.197 176.079 175.800 0.138 0.000 1.141 85 F CA -0.908 57.195 58.000 0.172 0.000 0.922 85 F CB 1.279 40.344 39.000 0.108 0.000 1.194 85 F HN 0.553 nan 8.300 nan 0.000 0.443 86 R N 5.127 125.358 120.500 -0.448 0.000 3.251 86 R HA -0.355 3.987 4.340 0.003 0.000 0.249 86 R C 0.538 176.810 176.300 -0.046 0.000 0.949 86 R CA 1.113 57.034 56.100 -0.298 0.000 0.645 86 R CB -1.771 28.330 30.300 -0.332 0.000 1.065 86 R HN 0.980 nan 8.270 nan 0.000 0.452 87 N N -1.021 117.691 118.700 0.020 0.000 2.863 87 N HA -0.222 4.520 4.740 0.003 0.000 0.245 87 N C -0.954 174.680 175.510 0.207 0.000 1.001 87 N CA 1.550 54.650 53.050 0.083 0.000 0.901 87 N CB -0.069 38.434 38.487 0.028 0.000 1.124 87 N HN 0.432 nan 8.380 nan 0.000 0.582 88 K N 0.582 121.137 120.400 0.259 0.000 2.292 88 K HA 0.183 4.505 4.320 0.003 0.000 0.257 88 K C -0.550 176.241 176.600 0.318 0.000 0.940 88 K CA -0.695 55.757 56.287 0.274 0.000 0.811 88 K CB 1.198 33.804 32.500 0.177 0.000 1.120 88 K HN 0.142 nan 8.250 nan 0.000 0.428 89 H N 3.813 122.965 119.070 0.137 0.000 3.046 89 H HA 0.047 4.609 4.556 0.011 0.000 0.303 89 H C -0.529 174.719 175.328 -0.134 0.000 1.002 89 H CA -0.066 55.845 56.048 -0.228 0.000 1.460 89 H CB 0.237 29.909 29.762 -0.151 0.000 1.493 89 H HN 0.319 nan 8.280 nan 0.000 0.559 90 I N 7.228 127.635 120.570 -0.272 0.000 2.336 90 I HA 0.145 4.317 4.170 0.003 0.000 0.292 90 I C 0.493 176.375 176.117 -0.391 0.000 0.991 90 I CA -0.386 60.767 61.300 -0.244 0.000 1.227 90 I CB 0.662 38.622 38.000 -0.066 0.000 1.366 90 I HN 0.620 nan 8.210 nan 0.000 0.466 91 M N 6.704 126.086 119.600 -0.364 0.000 2.314 91 M HA 0.489 4.971 4.480 0.003 0.000 0.342 91 M C -0.412 175.810 176.300 -0.131 0.000 1.171 91 M CA -0.463 54.672 55.300 -0.273 0.000 1.098 91 M CB 2.342 34.804 32.600 -0.230 0.000 1.559 91 M HN 0.454 nan 8.290 nan 0.000 0.459 92 I N 1.876 122.414 120.570 -0.054 0.000 2.478 92 I HA 0.211 4.383 4.170 0.003 0.000 0.287 92 I C -0.962 175.176 176.117 0.034 0.000 1.042 92 I CA -0.517 60.768 61.300 -0.025 0.000 1.067 92 I CB 1.407 39.384 38.000 -0.038 0.000 1.233 92 I HN 0.553 nan 8.210 nan 0.000 0.431 93 D N 7.349 127.765 120.400 0.026 0.000 2.348 93 D HA 0.150 4.792 4.640 0.003 0.000 0.259 93 D C 0.542 176.906 176.300 0.106 0.000 1.296 93 D CA 0.287 54.321 54.000 0.056 0.000 0.931 93 D CB 0.722 41.538 40.800 0.027 0.000 1.067 93 D HN 0.549 nan 8.370 nan 0.000 0.503 94 L N 2.565 123.893 121.223 0.174 0.000 2.592 94 L HA 0.258 4.600 4.340 0.003 0.000 0.227 94 L C 1.864 178.889 176.870 0.258 0.000 1.127 94 L CA 0.219 55.245 54.840 0.310 0.000 0.884 94 L CB 0.085 42.406 42.059 0.437 0.000 1.065 94 L HN 0.674 nan 8.230 nan 0.000 0.457 95 G N 0.145 109.028 108.800 0.138 0.000 2.159 95 G HA2 -0.350 3.611 3.960 0.003 0.000 0.256 95 G HA3 -0.350 3.611 3.960 0.003 0.000 0.256 95 G C 0.911 175.849 174.900 0.064 0.000 0.977 95 G CA 0.746 45.893 45.100 0.080 0.000 0.652 95 G HN 0.390 nan 8.290 nan 0.000 0.531 96 T N -2.994 111.611 114.554 0.085 0.000 3.060 96 T HA 0.464 4.816 4.350 0.003 0.000 0.249 96 T C 2.401 177.128 174.700 0.045 0.000 1.079 96 T CA 1.670 63.796 62.100 0.043 0.000 1.013 96 T CB 0.567 69.458 68.868 0.039 0.000 0.975 96 T HN 2.143 nan 8.240 nan 0.000 0.518 97 G N 1.574 110.408 108.800 0.057 0.000 2.258 97 G HA2 -0.246 3.716 3.960 0.003 0.000 0.233 97 G HA3 -0.246 3.716 3.960 0.003 0.000 0.233 97 G C 0.030 174.969 174.900 0.066 0.000 1.006 97 G CA -0.028 45.103 45.100 0.051 0.000 0.620 97 G HN 0.733 nan 8.290 nan 0.000 0.511 98 N N 1.139 119.892 118.700 0.088 0.000 2.501 98 N HA 0.397 5.139 4.740 0.003 0.000 0.245 98 N C 0.568 176.148 175.510 0.116 0.000 0.974 98 N CA -0.539 52.574 53.050 0.104 0.000 0.941 98 N CB 0.629 39.189 38.487 0.122 0.000 1.122 98 N HN 0.133 nan 8.380 nan 0.000 0.507 99 N N 2.322 121.075 118.700 0.089 0.000 2.336 99 N HA 0.071 4.813 4.740 0.003 0.000 0.189 99 N C 0.541 176.089 175.510 0.063 0.000 1.113 99 N CA 0.090 53.180 53.050 0.068 0.000 0.858 99 N CB 0.243 38.747 38.487 0.028 0.000 0.970 99 N HN 0.545 nan 8.380 nan 0.000 0.471 100 N N 1.015 119.783 118.700 0.113 0.000 2.416 100 N HA -0.023 4.719 4.740 0.003 0.000 0.177 100 N C 0.204 175.824 175.510 0.183 0.000 1.036 100 N CA 0.760 53.931 53.050 0.201 0.000 0.901 100 N CB 0.613 39.244 38.487 0.240 0.000 0.976 100 N HN 0.415 nan 8.380 nan 0.000 0.444 101 K N -0.170 120.302 120.400 0.121 0.000 2.625 101 K HA 0.300 4.622 4.320 0.003 0.000 0.284 101 K C -1.609 175.010 176.600 0.032 0.000 0.984 101 K CA -0.569 55.748 56.287 0.051 0.000 0.865 101 K CB 0.912 33.412 32.500 -0.001 0.000 1.468 101 K HN -0.204 nan 8.250 nan 0.000 0.407 102 I N 2.057 122.551 120.570 -0.128 0.000 2.304 102 I HA 0.183 4.355 4.170 0.003 0.000 0.291 102 I C 0.306 176.222 176.117 -0.335 0.000 1.018 102 I CA -0.545 60.494 61.300 -0.436 0.000 1.260 102 I CB 0.705 38.309 38.000 -0.659 0.000 1.390 102 I HN 0.752 nan 8.210 nan 0.000 0.475 103 N N 6.153 124.799 118.700 -0.090 0.000 2.497 103 N HA 0.268 5.010 4.740 0.003 0.000 0.284 103 N C -1.007 174.655 175.510 0.254 0.000 1.459 103 N CA -0.794 52.307 53.050 0.085 0.000 0.899 103 N CB 0.538 39.120 38.487 0.157 0.000 1.316 103 N HN 0.640 nan 8.380 nan 0.000 0.500 104 W N -1.254 120.020 121.300 -0.042 0.000 3.213 104 W HA 0.724 5.380 4.660 -0.007 0.000 0.318 104 W C -1.714 174.775 176.519 -0.049 0.000 1.248 104 W CA -1.492 55.831 57.345 -0.036 0.000 1.187 104 W CB 0.746 30.184 29.460 -0.036 0.000 1.403 104 W HN -0.038 nan 8.180 nan 0.000 0.556 105 A N 4.817 127.666 122.820 0.048 0.000 2.376 105 A HA 0.533 4.855 4.320 0.003 0.000 0.298 105 A C -0.051 177.546 177.584 0.021 0.000 1.271 105 A CA -0.585 51.420 52.037 -0.053 0.000 0.926 105 A CB -0.549 18.458 19.000 0.012 0.000 1.141 105 A HN 0.830 nan 8.150 nan 0.000 0.539 106 M N 1.659 121.157 119.600 -0.170 0.000 2.108 106 M HA 0.457 4.939 4.480 0.003 0.000 0.354 106 M C -0.379 175.929 176.300 0.013 0.000 1.229 106 M CA 0.162 55.473 55.300 0.018 0.000 1.081 106 M CB 0.871 33.451 32.600 -0.033 0.000 1.606 106 M HN 0.550 nan 8.290 nan 0.000 0.467 107 E N 0.958 121.201 120.200 0.073 0.000 2.451 107 E HA 0.101 4.452 4.350 0.003 0.000 0.194 107 E C -0.707 175.930 176.600 0.063 0.000 1.027 107 E CA -0.119 56.313 56.400 0.053 0.000 0.914 107 E CB 0.349 30.084 29.700 0.058 0.000 1.054 107 E HN 0.680 nan 8.360 nan 0.000 0.461 108 D N 1.420 121.870 120.400 0.083 0.000 2.380 108 D HA 0.074 4.716 4.640 0.003 0.000 0.230 108 D C 0.624 176.963 176.300 0.064 0.000 1.154 108 D CA 0.027 54.078 54.000 0.085 0.000 0.859 108 D CB 0.917 41.793 40.800 0.126 0.000 1.045 108 D HN -0.053 nan 8.370 nan 0.000 0.495 109 K N 2.167 122.595 120.400 0.046 0.000 1.985 109 K HA -0.214 4.108 4.320 0.003 0.000 0.210 109 K C 1.698 178.319 176.600 0.034 0.000 1.047 109 K CA 1.108 57.413 56.287 0.030 0.000 0.932 109 K CB 0.074 32.588 32.500 0.022 0.000 0.716 109 K HN 0.209 nan 8.250 nan 0.000 0.439 110 Q N 1.412 121.234 119.800 0.037 0.000 2.096 110 Q HA -0.197 4.144 4.340 0.003 0.000 0.204 110 Q C 1.680 177.712 176.000 0.054 0.000 0.982 110 Q CA 1.705 57.531 55.803 0.039 0.000 0.850 110 Q CB -0.110 28.647 28.738 0.033 0.000 0.901 110 Q HN 0.278 nan 8.270 nan 0.000 0.422 111 E N -1.073 119.170 120.200 0.072 0.000 2.070 111 E HA -0.240 4.112 4.350 0.003 0.000 0.197 111 E C 1.766 178.427 176.600 0.100 0.000 1.004 111 E CA 1.541 58.005 56.400 0.106 0.000 0.805 111 E CB -0.132 29.666 29.700 0.164 0.000 0.744 111 E HN 0.315 nan 8.360 nan 0.000 0.451 112 M N 0.118 119.763 119.600 0.074 0.000 2.117 112 M HA -0.134 4.348 4.480 0.003 0.000 0.262 112 M C 2.014 178.352 176.300 0.063 0.000 1.065 112 M CA 1.206 56.540 55.300 0.056 0.000 1.114 112 M CB -0.164 32.449 32.600 0.021 0.000 1.361 112 M HN -0.026 nan 8.290 nan 0.000 0.408 113 V N 0.697 120.645 119.914 0.058 0.000 2.287 113 V HA -0.316 3.805 4.120 0.003 0.000 0.248 113 V C 1.995 178.147 176.094 0.098 0.000 1.053 113 V CA 2.229 64.578 62.300 0.081 0.000 1.027 113 V CB -1.053 30.812 31.823 0.069 0.000 0.646 113 V HN 0.418 nan 8.190 nan 0.000 0.447 114 D N -0.132 120.305 120.400 0.062 0.000 2.123 114 D HA -0.140 4.502 4.640 0.003 0.000 0.196 114 D C 2.084 178.390 176.300 0.010 0.000 0.992 114 D CA 1.363 55.383 54.000 0.033 0.000 0.833 114 D CB -0.208 40.609 40.800 0.028 0.000 0.954 114 D HN 0.410 nan 8.370 nan 0.000 0.455 115 I N 0.768 121.349 120.570 0.017 0.000 2.179 115 I HA -0.249 3.923 4.170 0.003 0.000 0.242 115 I C 2.438 178.459 176.117 -0.160 0.000 1.088 115 I CA 0.842 62.109 61.300 -0.055 0.000 1.357 115 I CB -0.156 37.832 38.000 -0.019 0.000 1.051 115 I HN -0.051 nan 8.210 nan 0.000 0.409 116 I N 0.428 120.962 120.570 -0.059 0.000 2.226 116 I HA -0.312 3.860 4.170 0.003 0.000 0.245 116 I C 2.612 178.791 176.117 0.103 0.000 1.100 116 I CA 1.483 62.774 61.300 -0.015 0.000 1.374 116 I CB -0.423 37.675 38.000 0.164 0.000 1.057 116 I HN 0.304 nan 8.210 nan 0.000 0.413 117 E N 0.586 120.869 120.200 0.138 0.000 2.110 117 E HA -0.210 4.142 4.350 0.003 0.000 0.193 117 E C 2.035 178.581 176.600 -0.090 0.000 0.988 117 E CA 1.835 58.205 56.400 -0.050 0.000 0.804 117 E CB 0.086 29.689 29.700 -0.163 0.000 0.745 117 E HN 0.432 nan 8.360 nan 0.000 0.458 118 T N 0.392 114.886 114.554 -0.101 0.000 2.708 118 T HA -0.123 4.229 4.350 0.003 0.000 0.266 118 T C 1.950 176.543 174.700 -0.179 0.000 1.037 118 T CA 1.276 63.297 62.100 -0.132 0.000 1.146 118 T CB -0.218 68.580 68.868 -0.117 0.000 0.865 118 T HN 0.026 nan 8.240 nan 0.000 0.435 119 V N 0.685 120.459 119.914 -0.233 0.000 2.287 119 V HA -0.207 3.914 4.120 0.003 0.000 0.248 119 V C 2.050 178.004 176.094 -0.234 0.000 1.053 119 V CA 1.820 63.947 62.300 -0.288 0.000 1.027 119 V CB -0.767 30.749 31.823 -0.511 0.000 0.646 119 V HN 0.500 nan 8.190 nan 0.000 0.447 120 Y N 1.236 121.378 120.300 -0.263 0.000 2.097 120 Y HA -0.255 4.297 4.550 0.004 0.000 0.282 120 Y C 2.742 178.393 175.900 -0.416 0.000 1.152 120 Y CA 1.965 59.866 58.100 -0.332 0.000 1.136 120 Y CB -0.311 38.078 38.460 -0.119 0.000 0.975 120 Y HN 0.068 nan 8.280 nan 0.000 0.498 121 R N -0.347 119.942 120.500 -0.352 0.000 2.081 121 R HA -0.109 4.233 4.340 0.003 0.000 0.235 121 R C 2.592 178.672 176.300 -0.367 0.000 1.131 121 R CA 1.156 57.025 56.100 -0.385 0.000 0.960 121 R CB -0.949 29.227 30.300 -0.206 0.000 0.856 121 R HN 0.552 nan 8.270 nan 0.000 0.436 122 G N 0.617 109.238 108.800 -0.298 0.000 2.480 122 G HA2 -0.294 3.667 3.960 0.003 0.000 0.216 122 G HA3 -0.294 3.667 3.960 0.003 0.000 0.216 122 G C 1.523 176.250 174.900 -0.289 0.000 1.200 122 G CA 0.860 45.813 45.100 -0.245 0.000 0.782 122 G HN 0.424 nan 8.290 nan 0.000 0.554 123 A N 0.187 122.773 122.820 -0.389 0.000 1.972 123 A HA 0.019 4.341 4.320 0.003 0.000 0.219 123 A C 2.341 179.667 177.584 -0.430 0.000 1.169 123 A CA 1.709 53.519 52.037 -0.378 0.000 0.635 123 A CB -0.403 18.330 19.000 -0.445 0.000 0.810 123 A HN 0.352 nan 8.150 nan 0.000 0.446 124 R N -0.207 119.870 120.500 -0.704 0.000 2.148 124 R HA -0.045 4.297 4.340 0.003 0.000 0.227 124 R C 1.202 177.379 176.300 -0.204 0.000 1.103 124 R CA 1.329 57.150 56.100 -0.466 0.000 0.983 124 R CB -0.087 29.807 30.300 -0.677 0.000 0.874 124 R HN 0.432 nan 8.270 nan 0.000 0.451 125 K N -1.128 119.144 120.400 -0.214 0.000 2.417 125 K HA 0.118 4.440 4.320 0.003 0.000 0.196 125 K C 0.599 177.150 176.600 -0.083 0.000 1.023 125 K CA 0.589 56.800 56.287 -0.127 0.000 1.122 125 K CB 1.032 33.452 32.500 -0.133 0.000 0.850 125 K HN 0.390 nan 8.250 nan 0.000 0.521 126 G N 2.246 111.003 108.800 -0.072 0.000 2.175 126 G HA2 -0.242 3.720 3.960 0.003 0.000 0.244 126 G HA3 -0.242 3.720 3.960 0.003 0.000 0.244 126 G C -0.145 174.732 174.900 -0.039 0.000 0.982 126 G CA -0.386 44.697 45.100 -0.028 0.000 0.641 126 G HN 0.183 nan 8.290 nan 0.000 0.527 127 R N 0.531 120.986 120.500 -0.075 0.000 2.489 127 R HA 0.384 4.726 4.340 0.003 0.000 0.287 127 R C 1.469 177.728 176.300 -0.068 0.000 1.053 127 R CA 0.483 56.539 56.100 -0.074 0.000 1.036 127 R CB 0.911 31.153 30.300 -0.097 0.000 0.966 127 R HN 0.336 nan 8.270 nan 0.000 0.432 128 G N 2.181 110.948 108.800 -0.054 0.000 2.744 128 G HA2 0.053 4.015 3.960 0.003 0.000 0.211 128 G HA3 0.053 4.015 3.960 0.003 0.000 0.211 128 G C 0.040 174.883 174.900 -0.096 0.000 1.146 128 G CA 0.075 45.139 45.100 -0.060 0.000 0.787 128 G HN 0.398 nan 8.290 nan 0.000 0.534 129 L N 0.400 121.572 121.223 -0.084 0.000 2.386 129 L HA 0.834 5.176 4.340 0.003 0.000 0.271 129 L C -1.189 175.629 176.870 -0.086 0.000 0.993 129 L CA -0.997 53.791 54.840 -0.086 0.000 0.819 129 L CB 2.461 44.484 42.059 -0.060 0.000 1.294 129 L HN -0.133 nan 8.230 nan 0.000 0.414 130 V N 4.758 124.617 119.914 -0.092 0.000 3.040 130 V HA 0.678 4.800 4.120 0.003 0.000 0.312 130 V C -1.018 175.038 176.094 -0.063 0.000 1.115 130 V CA -0.573 61.672 62.300 -0.091 0.000 0.998 130 V CB 2.854 34.598 31.823 -0.132 0.000 1.042 130 V HN 0.586 nan 8.190 nan 0.000 0.433 131 V N 3.487 123.370 119.914 -0.050 0.000 2.472 131 V HA 0.488 4.610 4.120 0.003 0.000 0.290 131 V C 0.286 176.374 176.094 -0.011 0.000 1.037 131 V CA -0.301 61.987 62.300 -0.020 0.000 0.908 131 V CB 1.941 33.752 31.823 -0.019 0.000 0.985 131 V HN 1.029 nan 8.190 nan 0.000 0.454 132 S N 4.459 120.182 115.700 0.039 0.000 2.548 132 S HA 0.291 4.763 4.470 0.003 0.000 0.277 132 S C -1.632 172.989 174.600 0.036 0.000 1.315 132 S CA -0.905 57.342 58.200 0.077 0.000 1.050 132 S CB 1.118 64.460 63.200 0.237 0.000 0.918 132 S HN 0.573 nan 8.310 nan 0.000 0.497 133 P HA -0.092 nan 4.420 nan 0.000 0.216 133 P C 0.182 177.448 177.300 -0.058 0.000 1.153 133 P CA 1.282 64.372 63.100 -0.017 0.000 0.858 133 P CB 0.162 31.858 31.700 -0.007 0.000 0.789 134 K N 0.313 120.651 120.400 -0.105 0.000 2.159 134 K HA 0.148 4.469 4.320 0.003 0.000 0.266 134 K C -0.571 175.776 176.600 -0.422 0.000 0.975 134 K CA -0.723 55.392 56.287 -0.288 0.000 0.865 134 K CB 0.666 32.918 32.500 -0.414 0.000 1.087 134 K HN -0.223 nan 8.250 nan 0.000 0.446 135 D N 2.974 123.180 120.400 -0.324 0.000 2.343 135 D HA 0.005 4.647 4.640 0.003 0.000 0.255 135 D C -0.682 175.406 176.300 -0.352 0.000 1.187 135 D CA 0.190 54.052 54.000 -0.230 0.000 0.875 135 D CB 0.375 41.103 40.800 -0.120 0.000 1.136 135 D HN 0.431 nan 8.370 nan 0.000 0.469 136 Y N 2.982 123.286 120.300 0.007 0.000 2.882 136 Y HA 0.147 4.694 4.550 -0.005 0.000 0.361 136 Y C 1.168 176.982 175.900 -0.144 0.000 1.058 136 Y CA 0.027 58.088 58.100 -0.066 0.000 1.575 136 Y CB -0.611 37.809 38.460 -0.067 0.000 1.383 136 Y HN 0.560 nan 8.280 nan 0.000 0.515 137 S N 0.000 115.685 115.700 -0.025 0.000 2.498 137 S HA 0.000 4.472 4.470 0.003 0.000 0.327 137 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 137 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517