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 2v67_1_K DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.366 176.300 0.110 0.000 1.140 2 M CA 0.000 55.347 55.300 0.079 0.000 0.988 2 M CB 0.000 32.656 32.600 0.093 0.000 1.302 3 V N 1.691 121.665 119.914 0.100 0.000 2.370 3 V HA 0.357 4.477 4.120 0.000 0.000 0.283 3 V C -0.460 175.733 176.094 0.165 0.000 1.023 3 V CA -0.512 61.862 62.300 0.124 0.000 0.857 3 V CB 1.954 33.820 31.823 0.072 0.000 0.985 3 V HN 0.856 nan 8.190 nan 0.000 0.443 4 W N 4.416 125.729 121.300 0.021 0.000 2.446 4 W HA 0.132 4.792 4.660 0.000 0.000 0.316 4 W C 0.545 177.074 176.519 0.018 0.000 1.376 4 W CA 0.118 57.479 57.345 0.027 0.000 1.300 4 W CB 1.133 30.619 29.460 0.043 0.000 1.351 4 W HN 0.600 nan 8.180 nan 0.000 0.530 5 T N 8.039 122.417 114.554 -0.295 0.000 2.870 5 T HA 0.092 4.442 4.350 0.000 0.000 0.300 5 T C -1.012 173.621 174.700 -0.112 0.000 0.989 5 T CA -1.153 60.838 62.100 -0.182 0.000 1.139 5 T CB 1.244 69.978 68.868 -0.223 0.000 0.920 5 T HN 0.383 nan 8.240 nan 0.000 0.537 6 P HA 0.159 nan 4.420 nan 0.000 0.251 6 P C -0.234 177.055 177.300 -0.017 0.000 1.223 6 P CA 0.054 63.168 63.100 0.023 0.000 0.796 6 P CB 0.236 31.961 31.700 0.041 0.000 1.068 7 V N 1.241 121.124 119.914 -0.051 0.000 2.370 7 V HA 0.223 4.343 4.120 0.000 0.000 0.279 7 V C 0.393 176.444 176.094 -0.072 0.000 1.029 7 V CA -0.653 61.615 62.300 -0.053 0.000 0.870 7 V CB -0.266 31.526 31.823 -0.051 0.000 0.984 7 V HN 0.140 nan 8.190 nan 0.000 0.451 8 N N 3.637 122.306 118.700 -0.053 0.000 2.705 8 N HA -0.238 4.502 4.740 0.000 0.000 0.255 8 N C 0.332 175.813 175.510 -0.048 0.000 1.008 8 N CA 0.897 53.920 53.050 -0.045 0.000 0.742 8 N CB -0.815 37.632 38.487 -0.066 0.000 0.906 8 N HN 0.889 nan 8.380 nan 0.000 0.541 9 N N 0.030 118.709 118.700 -0.035 0.000 2.497 9 N HA 0.058 4.798 4.740 0.000 0.000 0.284 9 N C -0.804 174.728 175.510 0.037 0.000 1.459 9 N CA -0.371 52.656 53.050 -0.038 0.000 0.899 9 N CB 0.407 38.811 38.487 -0.138 0.000 1.316 9 N HN 0.172 nan 8.380 nan 0.000 0.500 10 K N 0.837 121.279 120.400 0.070 0.000 2.355 10 K HA 0.151 4.471 4.320 0.000 0.000 0.270 10 K C 0.190 176.910 176.600 0.200 0.000 1.003 10 K CA 0.249 56.572 56.287 0.059 0.000 0.957 10 K CB 0.844 33.282 32.500 -0.104 0.000 0.939 10 K HN 0.153 nan 8.250 nan 0.000 0.482 11 M N 1.324 121.031 119.600 0.178 0.000 2.852 11 M HA 0.364 4.844 4.480 0.000 0.000 0.301 11 M C -0.278 176.176 176.300 0.256 0.000 1.229 11 M CA -0.437 54.990 55.300 0.211 0.000 0.832 11 M CB 0.596 33.290 32.600 0.157 0.000 1.726 11 M HN 0.527 nan 8.290 nan 0.000 0.497 12 F N 0.520 120.570 119.950 0.167 0.000 2.605 12 F HA 0.207 4.734 4.527 0.000 0.000 0.391 12 F C 0.313 176.152 175.800 0.065 0.000 1.429 12 F CA -0.000 58.066 58.000 0.111 0.000 1.138 12 F CB 0.472 39.528 39.000 0.094 0.000 1.198 12 F HN 0.536 nan 8.300 nan 0.000 0.516 13 E N -0.983 119.300 120.200 0.138 0.000 3.295 13 E HA -0.247 4.103 4.350 0.000 0.000 0.276 13 E C 0.019 176.674 176.600 0.091 0.000 1.444 13 E CA 1.225 57.664 56.400 0.066 0.000 1.960 13 E CB -1.114 28.560 29.700 -0.044 0.000 1.995 13 E HN 0.178 nan 8.360 nan 0.000 0.507 14 T N 1.109 115.634 114.554 -0.047 0.000 2.822 14 T HA 0.197 4.547 4.350 0.000 0.000 0.288 14 T C 0.982 175.606 174.700 -0.127 0.000 0.991 14 T CA 1.305 63.258 62.100 -0.245 0.000 1.176 14 T CB -0.584 67.981 68.868 -0.506 0.000 0.951 14 T HN 0.453 nan 8.240 nan 0.000 0.526 15 F N -0.051 119.970 119.950 0.118 0.000 2.544 15 F HA -0.320 4.207 4.527 0.000 0.000 0.389 15 F C 2.067 177.953 175.800 0.144 0.000 0.588 15 F CA 0.442 58.492 58.000 0.084 0.000 1.461 15 F CB -2.103 36.877 39.000 -0.032 0.000 1.995 15 F HN 0.672 nan 8.300 nan 0.000 0.282 16 S N -0.633 115.288 115.700 0.367 0.000 2.474 16 S HA -0.124 4.346 4.470 0.000 0.000 0.235 16 S C 1.014 175.740 174.600 0.210 0.000 0.997 16 S CA 1.214 59.585 58.200 0.285 0.000 0.949 16 S CB -0.438 62.934 63.200 0.287 0.000 0.766 16 S HN 0.526 nan 8.310 nan 0.000 0.517 17 Y N 1.446 121.865 120.300 0.199 0.000 2.490 17 Y HA 0.483 5.033 4.550 0.000 0.000 0.281 17 Y C 0.898 176.899 175.900 0.167 0.000 1.174 17 Y CA -0.476 57.744 58.100 0.200 0.000 1.295 17 Y CB -0.126 38.432 38.460 0.164 0.000 1.062 17 Y HN 0.230 nan 8.280 nan 0.000 0.522 18 L N 0.231 121.606 121.223 0.254 0.000 2.365 18 L HA 0.409 4.749 4.340 0.000 0.000 0.267 18 L C -1.994 174.933 176.870 0.095 0.000 1.033 18 L CA -2.323 52.606 54.840 0.149 0.000 0.802 18 L CB 0.469 42.584 42.059 0.093 0.000 1.267 18 L HN -0.157 nan 8.230 nan 0.000 0.457 19 P HA 0.099 nan 4.420 nan 0.000 0.268 19 P C -2.477 174.832 177.300 0.015 0.000 1.208 19 P CA -0.689 62.431 63.100 0.033 0.000 0.777 19 P CB -0.396 31.309 31.700 0.009 0.000 0.875 20 P HA 0.041 nan 4.420 nan 0.000 0.266 20 P C -0.371 176.914 177.300 -0.024 0.000 1.195 20 P CA 0.265 63.372 63.100 0.012 0.000 0.768 20 P CB 0.271 31.983 31.700 0.020 0.000 0.838 21 L N 2.475 123.673 121.223 -0.041 0.000 2.410 21 L HA 0.119 4.459 4.340 0.000 0.000 0.273 21 L C 1.446 178.287 176.870 -0.049 0.000 1.144 21 L CA -0.255 54.531 54.840 -0.089 0.000 0.863 21 L CB -0.122 41.852 42.059 -0.142 0.000 1.140 21 L HN 0.500 nan 8.230 nan 0.000 0.463 22 T N -1.690 112.829 114.554 -0.058 0.000 2.748 22 T HA 0.012 4.362 4.350 0.000 0.000 0.304 22 T C 0.877 175.561 174.700 -0.027 0.000 1.041 22 T CA -0.723 61.355 62.100 -0.036 0.000 1.033 22 T CB 0.986 69.830 68.868 -0.039 0.000 0.995 22 T HN 0.498 nan 8.240 nan 0.000 0.536 23 D N -0.115 120.277 120.400 -0.014 0.000 2.144 23 D HA -0.098 4.542 4.640 0.000 0.000 0.199 23 D C 1.863 178.161 176.300 -0.004 0.000 0.984 23 D CA 1.289 55.288 54.000 -0.002 0.000 0.834 23 D CB -0.222 40.577 40.800 -0.001 0.000 0.955 23 D HN 0.869 nan 8.370 nan 0.000 0.465 24 E N 0.352 120.541 120.200 -0.018 0.000 2.106 24 E HA -0.177 4.173 4.350 0.000 0.000 0.192 24 E C 1.892 178.468 176.600 -0.039 0.000 0.984 24 E CA 0.789 57.176 56.400 -0.022 0.000 0.806 24 E CB 0.167 29.851 29.700 -0.027 0.000 0.750 24 E HN 0.308 nan 8.360 nan 0.000 0.458 25 Q N -0.038 119.722 119.800 -0.067 0.000 2.123 25 Q HA -0.080 4.260 4.340 0.000 0.000 0.199 25 Q C 2.265 178.190 176.000 -0.126 0.000 0.966 25 Q CA 1.039 56.766 55.803 -0.126 0.000 0.845 25 Q CB 0.075 28.707 28.738 -0.177 0.000 0.907 25 Q HN 0.371 nan 8.270 nan 0.000 0.439 26 I N 0.621 121.159 120.570 -0.053 0.000 2.179 26 I HA -0.276 3.894 4.170 0.000 0.000 0.242 26 I C 2.395 178.571 176.117 0.099 0.000 1.088 26 I CA 1.002 62.338 61.300 0.060 0.000 1.357 26 I CB -0.369 37.714 38.000 0.137 0.000 1.051 26 I HN 0.155 nan 8.210 nan 0.000 0.409 27 A N 0.695 123.547 122.820 0.054 0.000 1.933 27 A HA -0.173 4.148 4.320 0.000 0.000 0.218 27 A C 2.517 180.137 177.584 0.061 0.000 1.175 27 A CA 1.875 53.948 52.037 0.059 0.000 0.628 27 A CB -0.775 18.245 19.000 0.033 0.000 0.814 27 A HN 0.446 nan 8.150 nan 0.000 0.444 28 A N -1.197 121.638 122.820 0.026 0.000 1.930 28 A HA -0.139 4.181 4.320 0.000 0.000 0.217 28 A C 2.094 179.722 177.584 0.072 0.000 1.175 28 A CA 1.516 53.567 52.037 0.023 0.000 0.627 28 A CB -0.383 18.594 19.000 -0.037 0.000 0.815 28 A HN 0.489 nan 8.150 nan 0.000 0.443 29 Q N -0.204 119.640 119.800 0.072 0.000 2.119 29 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 29 Q C 2.293 178.488 176.000 0.325 0.000 0.972 29 Q CA 1.520 57.444 55.803 0.202 0.000 0.847 29 Q CB -0.761 28.081 28.738 0.172 0.000 0.903 29 Q HN 0.499 nan 8.270 nan 0.000 0.433 30 V N 1.753 121.818 119.914 0.252 0.000 2.358 30 V HA -0.218 3.902 4.120 0.000 0.000 0.246 30 V C 1.697 177.888 176.094 0.161 0.000 1.047 30 V CA 1.849 64.270 62.300 0.202 0.000 1.035 30 V CB -0.535 31.375 31.823 0.145 0.000 0.658 30 V HN 0.209 nan 8.190 nan 0.000 0.452 31 D N -0.914 119.569 120.400 0.140 0.000 2.149 31 D HA -0.208 4.432 4.640 0.000 0.000 0.198 31 D C 1.927 178.305 176.300 0.130 0.000 0.990 31 D CA 1.447 55.511 54.000 0.107 0.000 0.839 31 D CB -0.280 40.573 40.800 0.088 0.000 0.948 31 D HN 0.546 nan 8.370 nan 0.000 0.460 32 Y N 1.276 121.610 120.300 0.057 0.000 2.145 32 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 32 Y C 2.220 178.141 175.900 0.034 0.000 1.145 32 Y CA 1.065 59.197 58.100 0.054 0.000 1.148 32 Y CB -0.429 38.113 38.460 0.135 0.000 0.981 32 Y HN -0.073 nan 8.280 nan 0.000 0.507 33 I N -1.244 119.440 120.570 0.189 0.000 2.151 33 I HA -0.360 3.810 4.170 0.000 0.000 0.243 33 I C 2.228 178.313 176.117 -0.053 0.000 1.080 33 I CA 1.593 63.000 61.300 0.178 0.000 1.339 33 I CB -0.706 37.448 38.000 0.257 0.000 1.039 33 I HN 0.060 nan 8.210 nan 0.000 0.409 34 V N 0.936 120.835 119.914 -0.026 0.000 2.358 34 V HA -0.249 3.871 4.120 0.000 0.000 0.246 34 V C 2.713 178.714 176.094 -0.155 0.000 1.047 34 V CA 1.856 64.121 62.300 -0.057 0.000 1.035 34 V CB -0.984 30.837 31.823 -0.004 0.000 0.658 34 V HN 0.501 nan 8.190 nan 0.000 0.452 35 A N 0.170 122.881 122.820 -0.183 0.000 1.978 35 A HA -0.228 4.092 4.320 0.000 0.000 0.220 35 A C 1.941 179.289 177.584 -0.393 0.000 1.170 35 A CA 1.994 53.896 52.037 -0.226 0.000 0.636 35 A CB -0.541 18.359 19.000 -0.168 0.000 0.810 35 A HN 0.628 nan 8.150 nan 0.000 0.448 36 N N -1.143 117.145 118.700 -0.686 0.000 2.336 36 N HA 0.119 4.859 4.740 0.000 0.000 0.189 36 N C 1.042 176.023 175.510 -0.882 0.000 1.113 36 N CA 0.853 53.268 53.050 -1.058 0.000 0.858 36 N CB 0.385 37.537 38.487 -2.225 0.000 0.970 36 N HN 0.608 nan 8.380 nan 0.000 0.471 37 G N 0.769 109.280 108.800 -0.482 0.000 2.160 37 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 37 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 37 G C -0.186 174.693 174.900 -0.035 0.000 1.008 37 G CA -0.129 44.847 45.100 -0.206 0.000 0.724 37 G HN 0.216 nan 8.290 nan 0.000 0.514 38 W N -0.506 120.792 121.300 -0.003 0.000 2.183 38 W HA 0.660 5.320 4.660 0.000 0.000 0.348 38 W C 0.796 177.341 176.519 0.043 0.000 1.257 38 W CA -1.526 55.834 57.345 0.024 0.000 1.324 38 W CB 0.186 29.641 29.460 -0.008 0.000 1.144 38 W HN 0.063 nan 8.180 nan 0.000 0.622 39 I N 4.050 124.815 120.570 0.324 0.000 2.297 39 I HA 0.153 4.323 4.170 0.000 0.000 0.291 39 I C -1.981 174.195 176.117 0.099 0.000 1.033 39 I CA -1.923 59.494 61.300 0.196 0.000 1.253 39 I CB 0.635 38.775 38.000 0.233 0.000 1.396 39 I HN -0.173 nan 8.210 nan 0.000 0.476 40 P HA 0.195 nan 4.420 nan 0.000 0.275 40 P C -0.794 176.488 177.300 -0.029 0.000 1.228 40 P CA -0.423 62.673 63.100 -0.007 0.000 0.786 40 P CB 1.065 32.782 31.700 0.028 0.000 0.927 41 C N 3.053 122.315 119.300 -0.063 0.000 3.170 41 C HA 0.604 5.064 4.460 0.000 0.000 0.319 41 C C -1.484 173.521 174.990 0.025 0.000 1.260 41 C CA -0.518 58.515 59.018 0.026 0.000 1.374 41 C CB 0.379 28.198 27.740 0.131 0.000 1.739 41 C HN 0.454 nan 8.230 nan 0.000 0.479 42 L N 3.553 124.868 121.223 0.154 0.000 2.334 42 L HA 0.689 5.030 4.340 0.000 0.000 0.276 42 L C -0.231 176.816 176.870 0.295 0.000 1.014 42 L CA -0.136 54.804 54.840 0.166 0.000 0.815 42 L CB 1.700 43.849 42.059 0.151 0.000 1.268 42 L HN 0.671 nan 8.230 nan 0.000 0.428 43 E N 2.395 122.762 120.200 0.277 0.000 2.317 43 E HA 0.617 4.967 4.350 0.000 0.000 0.270 43 E C -1.573 175.365 176.600 0.563 0.000 0.885 43 E CA -0.658 55.971 56.400 0.380 0.000 0.760 43 E CB 2.909 32.775 29.700 0.277 0.000 1.227 43 E HN 0.377 nan 8.360 nan 0.000 0.434 44 F N -0.562 119.557 119.950 0.282 0.000 2.626 44 F HA 0.921 5.448 4.527 0.000 0.000 0.311 44 F C -1.351 174.260 175.800 -0.315 0.000 1.088 44 F CA -1.071 56.943 58.000 0.022 0.000 0.949 44 F CB 1.535 40.440 39.000 -0.158 0.000 1.322 44 F HN 0.497 nan 8.300 nan 0.000 0.461 45 A N 1.331 123.810 122.820 -0.568 0.000 2.547 45 A HA 0.561 4.881 4.320 0.000 0.000 0.297 45 A C -1.045 176.333 177.584 -0.345 0.000 1.056 45 A CA -0.811 50.776 52.037 -0.750 0.000 0.688 45 A CB 1.260 19.308 19.000 -1.587 0.000 1.282 45 A HN 1.009 nan 8.150 nan 0.000 0.400 46 E N 1.545 121.630 120.200 -0.191 0.000 2.408 46 E HA 0.457 4.807 4.350 0.000 0.000 0.259 46 E C 1.140 177.741 176.600 0.002 0.000 1.110 46 E CA -0.071 56.307 56.400 -0.037 0.000 0.929 46 E CB 0.869 30.570 29.700 0.002 0.000 0.971 46 E HN 0.897 nan 8.360 nan 0.000 0.438 47 A N 2.752 125.650 122.820 0.131 0.000 1.927 47 A HA -0.266 4.054 4.320 0.000 0.000 0.220 47 A C 1.582 179.247 177.584 0.135 0.000 1.185 47 A CA 2.079 54.272 52.037 0.259 0.000 0.639 47 A CB -0.711 18.446 19.000 0.263 0.000 0.820 47 A HN 0.757 nan 8.150 nan 0.000 0.451 48 D N -0.634 119.813 120.400 0.079 0.000 2.350 48 D HA -0.032 4.608 4.640 0.000 0.000 0.216 48 D C 1.035 177.348 176.300 0.023 0.000 0.968 48 D CA 0.788 54.826 54.000 0.063 0.000 0.894 48 D CB 0.042 40.873 40.800 0.051 0.000 0.909 48 D HN 0.337 nan 8.370 nan 0.000 0.520 49 K N -0.175 120.193 120.400 -0.053 0.000 2.455 49 K HA 0.339 4.659 4.320 0.000 0.000 0.206 49 K C 1.040 177.517 176.600 -0.205 0.000 1.027 49 K CA -0.119 56.104 56.287 -0.106 0.000 1.113 49 K CB 1.395 33.803 32.500 -0.154 0.000 0.850 49 K HN -0.037 nan 8.250 nan 0.000 0.503 50 A N 0.002 122.687 122.820 -0.225 0.000 1.924 50 A HA 0.115 4.435 4.320 0.000 0.000 0.211 50 A C 0.348 177.800 177.584 -0.220 0.000 1.198 50 A CA 0.690 52.494 52.037 -0.388 0.000 0.657 50 A CB -0.006 18.503 19.000 -0.818 0.000 0.852 50 A HN 0.164 nan 8.150 nan 0.000 0.454 51 Y N -1.392 118.886 120.300 -0.037 0.000 2.420 51 Y HA 0.467 5.017 4.550 0.000 0.000 0.334 51 Y C 0.540 176.416 175.900 -0.040 0.000 1.094 51 Y CA -0.999 57.046 58.100 -0.092 0.000 1.126 51 Y CB 1.240 39.622 38.460 -0.130 0.000 1.217 51 Y HN -0.102 nan 8.280 nan 0.000 0.462 52 V N 3.464 123.430 119.914 0.086 0.000 2.681 52 V HA 0.027 4.147 4.120 0.000 0.000 0.306 52 V C 0.135 176.276 176.094 0.078 0.000 1.077 52 V CA 0.925 63.240 62.300 0.026 0.000 1.224 52 V CB -0.090 31.645 31.823 -0.147 0.000 0.879 52 V HN 0.916 nan 8.190 nan 0.000 0.494 53 S N 4.127 119.898 115.700 0.119 0.000 2.720 53 S HA 0.549 5.019 4.470 0.000 0.000 0.287 53 S C -0.124 174.577 174.600 0.168 0.000 1.168 53 S CA -0.888 57.387 58.200 0.125 0.000 0.832 53 S CB 1.910 65.167 63.200 0.095 0.000 1.166 53 S HN 0.557 nan 8.310 nan 0.000 0.493 54 N N 0.575 119.351 118.700 0.126 0.000 2.171 54 N HA 0.081 4.821 4.740 0.000 0.000 0.212 54 N C 1.339 176.866 175.510 0.028 0.000 1.184 54 N CA 0.314 53.429 53.050 0.108 0.000 0.888 54 N CB 0.194 38.728 38.487 0.079 0.000 1.038 54 N HN 0.816 nan 8.380 nan 0.000 0.517 55 E N 0.883 121.101 120.200 0.030 0.000 2.118 55 E HA -0.112 4.238 4.350 0.000 0.000 0.195 55 E C 0.982 177.519 176.600 -0.105 0.000 0.992 55 E CA 1.179 57.566 56.400 -0.022 0.000 0.804 55 E CB -0.408 29.295 29.700 0.006 0.000 0.741 55 E HN -0.030 nan 8.360 nan 0.000 0.458 56 S N 1.265 116.901 115.700 -0.107 0.000 2.442 56 S HA 0.027 4.497 4.470 0.000 0.000 0.236 56 S C 2.004 176.101 174.600 -0.839 0.000 1.007 56 S CA 0.874 58.898 58.200 -0.294 0.000 0.965 56 S CB -0.254 62.879 63.200 -0.111 0.000 0.773 56 S HN 0.556 nan 8.310 nan 0.000 0.504 57 A N 1.237 123.544 122.820 -0.856 0.000 2.125 57 A HA 0.030 4.350 4.320 0.000 0.000 0.219 57 A C 1.879 179.105 177.584 -0.596 0.000 1.156 57 A CA 0.615 51.967 52.037 -1.142 0.000 0.671 57 A CB -0.669 18.056 19.000 -0.459 0.000 0.794 57 A HN 0.547 nan 8.150 nan 0.000 0.459 58 I N -0.728 119.622 120.570 -0.368 0.000 2.423 58 I HA -0.261 3.909 4.170 0.000 0.000 0.254 58 I C 2.141 178.168 176.117 -0.150 0.000 1.151 58 I CA 1.229 62.416 61.300 -0.189 0.000 1.421 58 I CB -0.049 37.877 38.000 -0.123 0.000 1.079 58 I HN 0.329 nan 8.210 nan 0.000 0.431 59 R N -0.434 119.932 120.500 -0.223 0.000 2.297 59 R HA 0.140 4.480 4.340 0.000 0.000 0.197 59 R C 0.218 176.627 176.300 0.182 0.000 0.943 59 R CA -0.013 56.068 56.100 -0.031 0.000 1.038 59 R CB 0.022 30.319 30.300 -0.005 0.000 0.957 59 R HN 0.247 nan 8.270 nan 0.000 0.484 60 F N -0.228 119.662 119.950 -0.099 0.000 2.377 60 F HA 0.317 4.844 4.527 0.000 0.000 0.328 60 F C 1.659 177.415 175.800 -0.073 0.000 1.094 60 F CA -1.283 56.651 58.000 -0.109 0.000 1.093 60 F CB 0.995 39.905 39.000 -0.151 0.000 1.214 60 F HN 0.003 nan 8.300 nan 0.000 0.518 61 G N 0.113 108.977 108.800 0.107 0.000 2.580 61 G HA2 0.015 3.975 3.960 0.000 0.000 0.225 61 G HA3 0.015 3.975 3.960 0.000 0.000 0.225 61 G C -0.150 174.778 174.900 0.047 0.000 1.521 61 G CA -0.496 44.629 45.100 0.042 0.000 1.068 61 G HN 0.515 nan 8.290 nan 0.000 0.564 62 S N 0.495 116.199 115.700 0.006 0.000 3.697 62 S HA 0.247 4.717 4.470 0.000 0.000 0.207 62 S C 0.705 175.291 174.600 -0.023 0.000 1.459 62 S CA -0.086 58.118 58.200 0.006 0.000 1.122 62 S CB -0.185 63.014 63.200 -0.001 0.000 1.311 62 S HN 0.862 nan 8.310 nan 0.000 0.487 63 V N -1.110 118.776 119.914 -0.047 0.000 2.991 63 V HA 0.290 4.410 4.120 0.000 0.000 0.355 63 V C 1.190 177.216 176.094 -0.113 0.000 1.384 63 V CA -0.036 62.182 62.300 -0.137 0.000 1.171 63 V CB -0.207 31.446 31.823 -0.283 0.000 1.190 63 V HN 0.514 nan 8.190 nan 0.000 0.540 64 S N -1.092 114.640 115.700 0.053 0.000 2.527 64 S HA 0.043 4.513 4.470 0.000 0.000 0.222 64 S C 0.918 175.534 174.600 0.027 0.000 0.985 64 S CA 0.340 58.629 58.200 0.149 0.000 0.921 64 S CB -0.866 62.438 63.200 0.173 0.000 0.772 64 S HN 0.629 nan 8.310 nan 0.000 0.529 65 C N 2.554 121.848 119.300 -0.009 0.000 2.419 65 C HA 0.170 4.630 4.460 0.000 0.000 0.398 65 C C 1.478 176.435 174.990 -0.056 0.000 1.498 65 C CA -0.038 58.962 59.018 -0.030 0.000 1.494 65 C CB -1.988 25.745 27.740 -0.012 0.000 2.485 65 C HN 0.811 nan 8.230 nan 0.000 0.608 66 L N 1.952 123.101 121.223 -0.123 0.000 4.001 66 L HA -0.242 4.098 4.340 0.000 0.000 0.413 66 L C -0.066 176.684 176.870 -0.200 0.000 1.185 66 L CA 0.463 55.233 54.840 -0.117 0.000 0.963 66 L CB -1.593 40.480 42.059 0.023 0.000 1.976 66 L HN 0.839 nan 8.230 nan 0.000 0.939 67 Y N 0.147 120.176 120.300 -0.451 0.000 2.331 67 Y HA 0.594 5.144 4.550 0.000 0.000 0.338 67 Y C -0.283 175.247 175.900 -0.618 0.000 0.992 67 Y CA -0.541 57.381 58.100 -0.297 0.000 1.121 67 Y CB 0.807 39.282 38.460 0.025 0.000 1.184 67 Y HN 0.013 nan 8.280 nan 0.000 0.469 68 Y N 3.621 123.620 120.300 -0.501 0.000 2.470 68 Y HA 0.276 4.826 4.550 0.000 0.000 0.341 68 Y C -0.417 175.191 175.900 -0.487 0.000 1.021 68 Y CA -1.488 56.434 58.100 -0.297 0.000 1.025 68 Y CB 1.275 39.646 38.460 -0.148 0.000 1.266 68 Y HN 0.552 nan 8.280 nan 0.000 0.448 69 D N 2.338 122.710 120.400 -0.047 0.000 2.357 69 D HA 0.091 4.731 4.640 0.000 0.000 0.242 69 D C 0.026 176.356 176.300 0.050 0.000 1.153 69 D CA 0.436 54.444 54.000 0.012 0.000 0.918 69 D CB 0.602 41.475 40.800 0.123 0.000 1.181 69 D HN 0.704 nan 8.370 nan 0.000 0.435 70 N N 0.294 119.042 118.700 0.079 0.000 2.901 70 N HA -0.187 4.553 4.740 0.000 0.000 0.248 70 N C 0.900 176.503 175.510 0.155 0.000 1.044 70 N CA 0.563 53.695 53.050 0.137 0.000 0.847 70 N CB -0.874 37.685 38.487 0.121 0.000 1.127 70 N HN 0.474 nan 8.380 nan 0.000 0.562 71 R N -0.609 119.896 120.500 0.008 0.000 2.062 71 R HA 0.040 4.380 4.340 0.000 0.000 0.226 71 R C 0.116 176.351 176.300 -0.107 0.000 1.125 71 R CA 0.818 56.836 56.100 -0.137 0.000 0.966 71 R CB -0.069 30.061 30.300 -0.283 0.000 0.861 71 R HN 0.174 nan 8.270 nan 0.000 0.433 72 Y N -0.071 120.267 120.300 0.063 0.000 2.526 72 Y HA -0.097 4.453 4.550 0.000 0.000 0.330 72 Y C 0.405 176.485 175.900 0.301 0.000 1.156 72 Y CA -0.191 57.970 58.100 0.101 0.000 1.419 72 Y CB 0.183 38.678 38.460 0.059 0.000 1.250 72 Y HN 0.009 nan 8.280 nan 0.000 0.540 73 W N 0.453 121.803 121.300 0.083 0.000 2.848 73 W HA 0.489 5.149 4.660 0.000 0.000 0.396 73 W C -0.348 176.080 176.519 -0.152 0.000 1.553 73 W CA -1.303 56.004 57.345 -0.065 0.000 1.488 73 W CB 0.223 29.636 29.460 -0.079 0.000 1.732 73 W HN 0.139 nan 8.180 nan 0.000 0.681 74 T N 2.256 116.693 114.554 -0.195 0.000 2.837 74 T HA 0.339 4.689 4.350 0.000 0.000 0.285 74 T C -0.039 174.486 174.700 -0.290 0.000 0.984 74 T CA -0.594 61.243 62.100 -0.438 0.000 1.049 74 T CB 0.681 68.969 68.868 -0.967 0.000 0.947 74 T HN 0.221 nan 8.240 nan 0.000 0.472 75 M N 4.169 123.746 119.600 -0.038 0.000 2.188 75 M HA 0.185 4.665 4.480 0.000 0.000 0.354 75 M C -0.439 176.079 176.300 0.363 0.000 1.342 75 M CA -0.471 54.925 55.300 0.160 0.000 1.117 75 M CB 0.489 33.156 32.600 0.113 0.000 1.670 75 M HN 0.702 nan 8.290 nan 0.000 0.466 76 W N 8.884 130.381 121.300 0.327 0.000 2.437 76 W HA 0.174 4.835 4.660 0.000 0.000 0.312 76 W C -0.103 176.528 176.519 0.186 0.000 1.242 76 W CA -0.140 57.409 57.345 0.340 0.000 1.340 76 W CB 0.411 30.030 29.460 0.264 0.000 1.327 76 W HN 0.908 nan 8.180 nan 0.000 0.476 77 K N 1.826 122.016 120.400 -0.349 0.000 1.751 77 K HA -0.307 4.013 4.320 0.000 0.000 0.134 77 K C -0.267 176.291 176.600 -0.071 0.000 1.167 77 K CA 1.469 57.569 56.287 -0.311 0.000 0.330 77 K CB -1.364 30.866 32.500 -0.448 0.000 0.663 77 K HN 0.526 nan 8.250 nan 0.000 0.817 78 L N 1.112 122.314 121.223 -0.035 0.000 2.309 78 L HA 0.494 4.834 4.340 0.000 0.000 0.261 78 L C -2.409 174.427 176.870 -0.057 0.000 1.021 78 L CA -2.325 52.517 54.840 0.003 0.000 0.823 78 L CB 1.804 43.896 42.059 0.055 0.000 1.366 78 L HN 0.329 nan 8.230 nan 0.000 0.423 79 P HA 0.114 nan 4.420 nan 0.000 0.268 79 P C -0.674 176.256 177.300 -0.616 0.000 1.205 79 P CA 0.161 63.023 63.100 -0.397 0.000 0.771 79 P CB 0.340 31.664 31.700 -0.626 0.000 0.858 80 M N 2.817 122.228 119.600 -0.314 0.000 3.422 80 M HA 0.201 4.681 4.480 0.000 0.000 0.248 80 M C -0.479 175.758 176.300 -0.105 0.000 1.433 80 M CA -0.174 55.040 55.300 -0.143 0.000 1.592 80 M CB -0.883 31.709 32.600 -0.013 0.000 1.078 80 M HN 0.182 nan 8.290 nan 0.000 0.578 81 F N 0.971 120.978 119.950 0.096 0.000 2.578 81 F HA 0.262 4.789 4.527 0.000 0.000 0.376 81 F C 1.625 177.465 175.800 0.066 0.000 1.085 81 F CA 0.955 59.004 58.000 0.082 0.000 1.260 81 F CB -0.077 38.960 39.000 0.062 0.000 1.095 81 F HN 0.788 nan 8.300 nan 0.000 0.573 82 G N 1.137 110.085 108.800 0.246 0.000 2.189 82 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 82 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 82 G C 0.216 175.178 174.900 0.103 0.000 0.975 82 G CA -0.148 45.041 45.100 0.148 0.000 0.644 82 G HN 0.949 nan 8.290 nan 0.000 0.537 83 C N 0.796 120.154 119.300 0.098 0.000 2.566 83 C HA 0.703 5.164 4.460 0.000 0.000 0.393 83 C C 1.610 176.634 174.990 0.056 0.000 1.309 83 C CA 0.025 59.085 59.018 0.070 0.000 1.801 83 C CB -0.261 27.516 27.740 0.062 0.000 2.493 83 C HN 0.503 nan 8.230 nan 0.000 0.575 84 R N 2.087 122.613 120.500 0.043 0.000 2.565 84 R HA 0.219 4.559 4.340 0.000 0.000 0.347 84 R C -0.786 175.529 176.300 0.025 0.000 1.010 84 R CA -0.178 55.938 56.100 0.027 0.000 1.126 84 R CB 0.209 30.520 30.300 0.019 0.000 1.331 84 R HN 0.695 nan 8.270 nan 0.000 0.552 85 D N 0.548 120.968 120.400 0.033 0.000 2.414 85 D HA 0.214 4.854 4.640 0.000 0.000 0.232 85 D C -1.930 174.393 176.300 0.039 0.000 1.070 85 D CA -2.557 51.462 54.000 0.032 0.000 0.839 85 D CB 1.962 42.782 40.800 0.033 0.000 1.079 85 D HN -0.214 nan 8.370 nan 0.000 0.521 86 P HA -0.118 nan 4.420 nan 0.000 0.218 86 P C 1.667 178.994 177.300 0.045 0.000 1.148 86 P CA 0.894 64.022 63.100 0.047 0.000 0.822 86 P CB 0.163 31.890 31.700 0.046 0.000 0.784 87 M N -0.956 118.667 119.600 0.037 0.000 2.159 87 M HA -0.161 4.319 4.480 0.000 0.000 0.263 87 M C 2.166 178.488 176.300 0.038 0.000 1.063 87 M CA 1.614 56.935 55.300 0.034 0.000 1.110 87 M CB -1.642 30.975 32.600 0.028 0.000 1.374 87 M HN 0.096 nan 8.290 nan 0.000 0.411 88 Q N -0.303 119.523 119.800 0.043 0.000 2.084 88 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 88 Q C 2.073 178.108 176.000 0.059 0.000 0.978 88 Q CA 1.461 57.295 55.803 0.051 0.000 0.844 88 Q CB 0.138 28.907 28.738 0.053 0.000 0.898 88 Q HN 0.346 nan 8.270 nan 0.000 0.426 89 V N 0.819 120.766 119.914 0.056 0.000 2.307 89 V HA -0.277 3.843 4.120 0.000 0.000 0.245 89 V C 2.236 178.355 176.094 0.043 0.000 1.045 89 V CA 1.495 63.828 62.300 0.056 0.000 1.024 89 V CB -0.556 31.302 31.823 0.057 0.000 0.651 89 V HN 0.370 nan 8.190 nan 0.000 0.449 90 L N -0.505 120.742 121.223 0.040 0.000 2.042 90 L HA -0.197 4.143 4.340 0.000 0.000 0.210 90 L C 2.797 179.675 176.870 0.014 0.000 1.076 90 L CA 1.692 56.548 54.840 0.027 0.000 0.749 90 L CB -0.661 41.417 42.059 0.030 0.000 0.893 90 L HN 0.234 nan 8.230 nan 0.000 0.432 91 R N -0.304 120.213 120.500 0.027 0.000 2.096 91 R HA -0.133 4.207 4.340 0.000 0.000 0.235 91 R C 2.198 178.519 176.300 0.035 0.000 1.127 91 R CA 0.978 57.095 56.100 0.029 0.000 0.968 91 R CB -0.175 30.150 30.300 0.042 0.000 0.861 91 R HN 0.362 nan 8.270 nan 0.000 0.440 92 E N 0.676 120.911 120.200 0.059 0.000 2.152 92 E HA -0.113 4.237 4.350 0.000 0.000 0.192 92 E C 2.035 178.576 176.600 -0.098 0.000 0.983 92 E CA 0.812 57.265 56.400 0.088 0.000 0.818 92 E CB -0.071 29.747 29.700 0.196 0.000 0.758 92 E HN 0.386 nan 8.360 nan 0.000 0.467 93 I N 0.542 121.058 120.570 -0.090 0.000 2.226 93 I HA -0.250 3.920 4.170 0.000 0.000 0.245 93 I C 2.388 178.396 176.117 -0.182 0.000 1.100 93 I CA 0.755 61.964 61.300 -0.151 0.000 1.374 93 I CB -0.327 37.628 38.000 -0.076 0.000 1.057 93 I HN -0.070 nan 8.210 nan 0.000 0.413 94 V N 1.094 120.940 119.914 -0.113 0.000 2.295 94 V HA -0.321 3.799 4.120 0.000 0.000 0.246 94 V C 2.741 178.744 176.094 -0.152 0.000 1.049 94 V CA 2.118 64.355 62.300 -0.106 0.000 1.024 94 V CB -1.103 30.689 31.823 -0.052 0.000 0.648 94 V HN 0.510 nan 8.190 nan 0.000 0.447 95 A N -1.086 121.655 122.820 -0.131 0.000 1.902 95 A HA -0.293 4.027 4.320 0.000 0.000 0.217 95 A C 2.432 179.751 177.584 -0.442 0.000 1.181 95 A CA 2.161 54.135 52.037 -0.106 0.000 0.623 95 A CB -1.195 17.889 19.000 0.139 0.000 0.818 95 A HN 0.621 nan 8.150 nan 0.000 0.443 96 C N -0.108 118.630 119.300 -0.937 0.000 2.436 96 C HA -0.106 4.354 4.460 0.000 0.000 0.277 96 C C 3.233 177.780 174.990 -0.738 0.000 1.241 96 C CA 2.328 60.363 59.018 -1.637 0.000 1.721 96 C CB -1.433 25.344 27.740 -1.604 0.000 2.043 96 C HN 0.747 nan 8.230 nan 0.000 0.472 97 T N -1.142 113.142 114.554 -0.450 0.000 2.881 97 T HA -0.205 4.145 4.350 0.000 0.000 0.270 97 T C 1.922 176.496 174.700 -0.210 0.000 1.068 97 T CA 1.804 63.749 62.100 -0.257 0.000 1.131 97 T CB -0.537 68.220 68.868 -0.185 0.000 0.871 97 T HN 0.720 nan 8.240 nan 0.000 0.479 98 K N 1.280 121.546 120.400 -0.222 0.000 2.103 98 K HA 0.144 4.464 4.320 0.000 0.000 0.204 98 K C 2.588 179.064 176.600 -0.207 0.000 1.052 98 K CA 1.006 57.191 56.287 -0.169 0.000 0.945 98 K CB -0.480 31.945 32.500 -0.125 0.000 0.722 98 K HN 0.417 nan 8.250 nan 0.000 0.443 99 A N 0.279 122.929 122.820 -0.282 0.000 1.968 99 A HA -0.001 4.319 4.320 0.000 0.000 0.217 99 A C 0.526 177.659 177.584 -0.752 0.000 1.169 99 A CA 0.788 52.564 52.037 -0.435 0.000 0.638 99 A CB -0.055 18.765 19.000 -0.300 0.000 0.812 99 A HN 0.267 nan 8.150 nan 0.000 0.446 100 F N -0.357 119.439 119.950 -0.257 0.000 2.531 100 F HA 0.312 4.839 4.527 0.000 0.000 0.333 100 F C -1.748 173.941 175.800 -0.186 0.000 1.292 100 F CA -1.764 56.103 58.000 -0.222 0.000 1.184 100 F CB 1.598 40.388 39.000 -0.349 0.000 1.426 100 F HN 0.084 nan 8.300 nan 0.000 0.559 101 P HA -0.067 nan 4.420 nan 0.000 0.229 101 P C 0.274 177.539 177.300 -0.059 0.000 1.160 101 P CA 1.182 64.241 63.100 -0.068 0.000 0.777 101 P CB 0.466 32.120 31.700 -0.077 0.000 0.814 102 D N -0.655 119.732 120.400 -0.021 0.000 2.395 102 D HA 0.236 4.876 4.640 0.000 0.000 0.213 102 D C 0.729 176.994 176.300 -0.058 0.000 1.110 102 D CA -0.023 53.952 54.000 -0.041 0.000 0.835 102 D CB 0.684 41.482 40.800 -0.004 0.000 0.965 102 D HN 0.117 nan 8.370 nan 0.000 0.505 103 A N 0.195 122.997 122.820 -0.029 0.000 2.282 103 A HA 0.483 4.803 4.320 0.000 0.000 0.319 103 A C -0.725 176.766 177.584 -0.155 0.000 1.121 103 A CA -0.481 51.536 52.037 -0.034 0.000 0.836 103 A CB 0.607 19.654 19.000 0.078 0.000 1.146 103 A HN -0.016 nan 8.150 nan 0.000 0.494 104 Y N 0.357 120.546 120.300 -0.184 0.000 2.425 104 Y HA 0.390 4.941 4.550 0.000 0.000 0.331 104 Y C 0.296 176.153 175.900 -0.072 0.000 1.157 104 Y CA 0.593 58.569 58.100 -0.207 0.000 1.372 104 Y CB 0.992 39.248 38.460 -0.339 0.000 1.253 104 Y HN 0.315 nan 8.280 nan 0.000 0.536 105 V N 4.926 124.946 119.914 0.177 0.000 2.638 105 V HA 0.552 4.672 4.120 0.000 0.000 0.306 105 V C -0.625 175.591 176.094 0.203 0.000 1.052 105 V CA -1.167 61.267 62.300 0.222 0.000 0.885 105 V CB 1.848 33.689 31.823 0.030 0.000 0.999 105 V HN 0.774 nan 8.190 nan 0.000 0.424 106 R N 3.856 124.495 120.500 0.232 0.000 2.740 106 R HA 0.844 5.184 4.340 0.000 0.000 0.282 106 R C -1.539 174.672 176.300 -0.149 0.000 0.969 106 R CA -0.869 55.212 56.100 -0.032 0.000 0.918 106 R CB 2.239 32.446 30.300 -0.155 0.000 1.175 106 R HN 0.538 nan 8.270 nan 0.000 0.464 107 L N 3.518 124.513 121.223 -0.380 0.000 2.289 107 L HA 0.489 4.829 4.340 0.000 0.000 0.285 107 L C -0.571 176.012 176.870 -0.478 0.000 1.049 107 L CA -0.389 54.192 54.840 -0.431 0.000 0.804 107 L CB 1.679 43.390 42.059 -0.581 0.000 1.195 107 L HN 0.665 nan 8.230 nan 0.000 0.428 108 V N 2.248 121.952 119.914 -0.351 0.000 3.126 108 V HA 1.069 5.189 4.120 0.000 0.000 0.314 108 V C -0.567 175.266 176.094 -0.434 0.000 1.138 108 V CA -0.222 61.826 62.300 -0.421 0.000 1.034 108 V CB 1.407 32.924 31.823 -0.511 0.000 1.075 108 V HN 1.160 nan 8.190 nan 0.000 0.442 109 A N 1.374 123.887 122.820 -0.512 0.000 2.486 109 A HA 0.922 5.242 4.320 0.000 0.000 0.300 109 A C -1.494 175.739 177.584 -0.585 0.000 1.048 109 A CA -0.449 51.339 52.037 -0.416 0.000 0.696 109 A CB 1.493 20.455 19.000 -0.063 0.000 1.278 109 A HN 0.843 nan 8.150 nan 0.000 0.405 110 F N 0.955 120.875 119.950 -0.051 0.000 2.480 110 F HA 0.486 5.013 4.527 0.000 0.000 0.329 110 F C 0.182 175.949 175.800 -0.054 0.000 1.091 110 F CA -0.623 57.334 58.000 -0.073 0.000 0.972 110 F CB 1.887 40.890 39.000 0.004 0.000 1.150 110 F HN 0.540 nan 8.300 nan 0.000 0.467 111 D N 2.081 122.521 120.400 0.067 0.000 2.280 111 D HA 0.087 4.727 4.640 0.000 0.000 0.236 111 D C 0.548 176.940 176.300 0.152 0.000 1.082 111 D CA -0.285 53.775 54.000 0.099 0.000 0.834 111 D CB 0.809 41.571 40.800 -0.063 0.000 1.100 111 D HN 0.610 nan 8.370 nan 0.000 0.486 112 N N 3.350 122.162 118.700 0.187 0.000 2.467 112 N HA -0.123 4.617 4.740 0.000 0.000 0.184 112 N C 0.764 176.329 175.510 0.090 0.000 1.106 112 N CA 0.543 53.672 53.050 0.131 0.000 0.892 112 N CB 0.242 38.813 38.487 0.140 0.000 0.969 112 N HN 0.377 nan 8.380 nan 0.000 0.454 113 Q N 1.120 120.982 119.800 0.103 0.000 2.089 113 Q HA 0.111 4.451 4.340 0.000 0.000 0.195 113 Q C 1.450 177.485 176.000 0.059 0.000 0.963 113 Q CA 1.013 56.862 55.803 0.077 0.000 0.834 113 Q CB -0.061 28.731 28.738 0.091 0.000 0.906 113 Q HN 0.491 nan 8.270 nan 0.000 0.452 114 K N 0.872 121.308 120.400 0.061 0.000 2.366 114 K HA -0.036 4.284 4.320 0.000 0.000 0.198 114 K C 0.270 176.887 176.600 0.029 0.000 1.044 114 K CA -0.011 56.298 56.287 0.037 0.000 0.973 114 K CB 0.121 32.636 32.500 0.024 0.000 0.767 114 K HN 0.178 nan 8.250 nan 0.000 0.475 115 Q N 0.982 120.807 119.800 0.040 0.000 2.448 115 Q HA -0.199 4.141 4.340 0.000 0.000 0.356 115 Q C -1.615 174.405 176.000 0.032 0.000 1.430 115 Q CA 0.104 55.926 55.803 0.032 0.000 1.011 115 Q CB -0.897 27.849 28.738 0.013 0.000 1.203 115 Q HN 0.123 nan 8.270 nan 0.000 0.351 116 V N 1.406 121.355 119.914 0.058 0.000 3.147 116 V HA 0.299 4.419 4.120 0.000 0.000 0.299 116 V C -1.048 175.123 176.094 0.128 0.000 1.302 116 V CA -0.531 61.808 62.300 0.065 0.000 1.015 116 V CB 2.188 34.012 31.823 0.001 0.000 1.086 116 V HN 0.520 nan 8.190 nan 0.000 0.437 117 Q N 2.592 122.493 119.800 0.168 0.000 2.289 117 Q HA 0.235 4.575 4.340 0.000 0.000 0.273 117 Q C 0.109 175.994 176.000 -0.191 0.000 1.029 117 Q CA 0.462 56.263 55.803 -0.003 0.000 0.896 117 Q CB 1.058 29.762 28.738 -0.056 0.000 1.182 117 Q HN 0.748 nan 8.270 nan 0.000 0.385 118 I N 4.233 124.585 120.570 -0.364 0.000 4.035 118 I HA 0.166 4.336 4.170 0.000 0.000 0.321 118 I C -0.180 175.681 176.117 -0.427 0.000 1.289 118 I CA 0.189 61.180 61.300 -0.514 0.000 1.236 118 I CB 0.661 38.030 38.000 -1.052 0.000 1.076 118 I HN 0.791 nan 8.210 nan 0.000 0.418 119 M N -1.167 118.237 119.600 -0.327 0.000 2.721 119 M HA 0.769 5.250 4.480 0.000 0.000 0.271 119 M C -1.021 175.181 176.300 -0.163 0.000 1.259 119 M CA -0.401 54.810 55.300 -0.149 0.000 0.835 119 M CB 1.988 34.616 32.600 0.048 0.000 1.689 119 M HN -0.171 nan 8.290 nan 0.000 0.470 120 G N 1.741 110.505 108.800 -0.059 0.000 2.433 120 G HA2 0.566 4.526 3.960 0.000 0.000 0.306 120 G HA3 0.566 4.526 3.960 0.000 0.000 0.306 120 G C -1.948 172.970 174.900 0.031 0.000 1.627 120 G CA -0.537 44.475 45.100 -0.146 0.000 0.893 120 G HN 1.593 nan 8.290 nan 0.000 0.648 121 F N 0.084 120.007 119.950 -0.046 0.000 2.719 121 F HA 0.769 5.296 4.527 0.000 0.000 0.309 121 F C -1.346 174.471 175.800 0.028 0.000 1.138 121 F CA -1.630 56.387 58.000 0.028 0.000 0.943 121 F CB 1.258 40.379 39.000 0.202 0.000 1.304 121 F HN 0.551 nan 8.300 nan 0.000 0.445 122 L N 2.650 123.999 121.223 0.210 0.000 2.416 122 L HA 0.493 4.833 4.340 0.000 0.000 0.272 122 L C 0.682 177.629 176.870 0.128 0.000 1.161 122 L CA 0.149 55.016 54.840 0.044 0.000 0.845 122 L CB 1.605 43.589 42.059 -0.126 0.000 1.119 122 L HN 0.803 nan 8.230 nan 0.000 0.464 123 V N 0.914 120.841 119.914 0.022 0.000 3.635 123 V HA 0.344 4.464 4.120 0.000 0.000 0.266 123 V C 0.228 176.305 176.094 -0.028 0.000 1.316 123 V CA 0.093 62.417 62.300 0.041 0.000 1.060 123 V CB -0.269 31.557 31.823 0.004 0.000 0.820 123 V HN 0.838 nan 8.190 nan 0.000 0.447 124 Q N 1.582 121.339 119.800 -0.072 0.000 2.309 124 Q HA 0.561 4.901 4.340 0.000 0.000 0.273 124 Q C -1.107 174.755 176.000 -0.230 0.000 1.040 124 Q CA -0.776 54.947 55.803 -0.134 0.000 0.834 124 Q CB 2.698 31.361 28.738 -0.125 0.000 1.345 124 Q HN 0.693 nan 8.270 nan 0.000 0.414 125 R N 2.760 123.057 120.500 -0.337 0.000 2.670 125 R HA 0.682 5.022 4.340 0.000 0.000 0.289 125 R C -2.658 173.332 176.300 -0.517 0.000 0.965 125 R CA -1.740 53.982 56.100 -0.630 0.000 0.899 125 R CB 1.564 31.525 30.300 -0.566 0.000 1.173 125 R HN 0.339 nan 8.270 nan 0.000 0.456 126 P HA 0.008 nan 4.420 nan 0.000 0.266 126 P C -0.469 176.728 177.300 -0.172 0.000 1.195 126 P CA -0.117 62.788 63.100 -0.324 0.000 0.768 126 P CB 0.780 32.302 31.700 -0.296 0.000 0.838 127 K N 0.688 121.034 120.400 -0.090 0.000 2.360 127 K HA -0.070 4.250 4.320 0.000 0.000 0.201 127 K C 1.570 178.185 176.600 0.025 0.000 1.046 127 K CA 1.689 57.965 56.287 -0.019 0.000 0.945 127 K CB -0.417 32.072 32.500 -0.018 0.000 0.750 127 K HN 0.630 nan 8.250 nan 0.000 0.464 128 T N -1.696 112.865 114.554 0.010 0.000 3.113 128 T HA 0.183 4.533 4.350 0.000 0.000 0.256 128 T C 0.742 175.496 174.700 0.090 0.000 1.131 128 T CA -0.151 61.974 62.100 0.041 0.000 1.074 128 T CB 0.042 68.926 68.868 0.028 0.000 0.944 128 T HN 0.064 nan 8.240 nan 0.000 0.516 129 A N 1.825 124.721 122.820 0.127 0.000 2.492 129 A HA 0.493 4.813 4.320 0.000 0.000 0.254 129 A C 1.026 178.803 177.584 0.322 0.000 1.091 129 A CA -0.555 51.637 52.037 0.259 0.000 0.768 129 A CB 0.187 19.359 19.000 0.286 0.000 1.028 129 A HN 0.319 nan 8.150 nan 0.000 0.498 130 R N 1.650 122.289 120.500 0.231 0.000 2.572 130 R HA 0.069 4.409 4.340 0.000 0.000 0.370 130 R C -0.589 175.748 176.300 0.060 0.000 1.005 130 R CA 0.350 56.498 56.100 0.079 0.000 1.146 130 R CB 0.471 30.792 30.300 0.035 0.000 1.390 130 R HN 0.879 nan 8.270 nan 0.000 0.553 131 D N 0.001 120.535 120.400 0.224 0.000 2.368 131 D HA 0.019 4.659 4.640 0.000 0.000 0.218 131 D C 0.366 176.808 176.300 0.236 0.000 1.112 131 D CA -0.343 53.765 54.000 0.180 0.000 0.834 131 D CB -0.332 40.585 40.800 0.195 0.000 0.953 131 D HN 0.158 nan 8.370 nan 0.000 0.505 132 F N -1.101 118.894 119.950 0.075 0.000 2.588 132 F HA 0.706 5.233 4.527 0.000 0.000 0.314 132 F C -0.757 175.043 175.800 -0.000 0.000 1.069 132 F CA -1.224 56.811 58.000 0.059 0.000 0.931 132 F CB 1.369 40.450 39.000 0.136 0.000 1.260 132 F HN -0.381 nan 8.300 nan 0.000 0.465 133 Q N 2.920 122.664 119.800 -0.093 0.000 2.274 133 Q HA 0.463 4.803 4.340 0.000 0.000 0.260 133 Q C -2.565 173.403 176.000 -0.054 0.000 0.974 133 Q CA -2.173 53.502 55.803 -0.214 0.000 0.876 133 Q CB 1.783 30.398 28.738 -0.207 0.000 1.297 133 Q HN 0.468 nan 8.270 nan 0.000 0.446 134 P HA 0.024 nan 4.420 nan 0.000 0.269 134 P C 0.089 177.382 177.300 -0.012 0.000 1.215 134 P CA 0.141 63.252 63.100 0.018 0.000 0.780 134 P CB 0.645 32.334 31.700 -0.019 0.000 0.898 135 A N 3.483 126.318 122.820 0.025 0.000 1.896 135 A HA -0.286 4.034 4.320 0.000 0.000 0.220 135 A C 1.753 179.325 177.584 -0.019 0.000 1.206 135 A CA 2.511 54.557 52.037 0.015 0.000 0.647 135 A CB -1.597 17.432 19.000 0.048 0.000 0.828 135 A HN 0.762 nan 8.150 nan 0.000 0.455 136 N N -0.765 117.924 118.700 -0.018 0.000 2.550 136 N HA -0.072 4.668 4.740 0.000 0.000 0.186 136 N C 0.748 176.220 175.510 -0.064 0.000 1.110 136 N CA 1.075 54.109 53.050 -0.026 0.000 0.912 136 N CB -0.185 38.294 38.487 -0.014 0.000 0.968 136 N HN 0.536 nan 8.380 nan 0.000 0.448 137 K N 0.094 120.432 120.400 -0.103 0.000 2.455 137 K HA 0.251 4.572 4.320 0.000 0.000 0.206 137 K C 0.973 177.430 176.600 -0.238 0.000 1.027 137 K CA -0.234 55.968 56.287 -0.143 0.000 1.113 137 K CB 0.651 33.071 32.500 -0.133 0.000 0.850 137 K HN 0.134 nan 8.250 nan 0.000 0.503 138 R N 0.810 121.119 120.500 -0.320 0.000 2.153 138 R HA -0.017 4.323 4.340 0.000 0.000 0.218 138 R C 0.852 176.688 176.300 -0.774 0.000 1.072 138 R CA 0.791 56.489 56.100 -0.669 0.000 0.990 138 R CB 0.248 30.028 30.300 -0.866 0.000 0.889 138 R HN 0.067 nan 8.270 nan 0.000 0.452 139 S N -0.704 114.778 115.700 -0.363 0.000 2.599 139 S HA 0.654 5.124 4.470 0.000 0.000 0.294 139 S C -0.292 174.262 174.600 -0.075 0.000 1.094 139 S CA -0.912 57.199 58.200 -0.147 0.000 0.931 139 S CB 2.219 65.477 63.200 0.097 0.000 1.093 139 S HN -0.006 nan 8.310 nan 0.000 0.488 140 V N 0.000 119.895 119.914 -0.032 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 140 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556