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 1qgv_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYMLPHLHNG WQVDQAILSE EDRVVVIRFG HDWDPTcMKM DEVLYSIAEK DATA SEQUENCE VKNFAVIYLV DITEVPDFNK MYELYDPcTV MFFFRNKHIM IDLGXXXXXX DATA SEQUENCE INWAMEDKQE MVDIIETVYR GARKGRGLVV SPKDYST 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.630 174.600 0.050 0.000 1.055 2 S CA 0.000 58.223 58.200 0.038 0.000 1.107 2 S CB 0.000 63.230 63.200 0.051 0.000 0.593 3 Y N -0.511 119.815 120.300 0.044 0.000 2.458 3 Y HA 0.630 5.099 4.550 -0.135 0.000 0.330 3 Y C 0.618 176.538 175.900 0.033 0.000 1.292 3 Y CA -0.192 57.947 58.100 0.065 0.000 1.262 3 Y CB -0.064 38.450 38.460 0.090 0.000 1.324 3 Y HN 0.439 nan 8.280 nan 0.000 0.468 4 M N 1.534 121.170 119.600 0.059 0.000 2.106 4 M HA 0.045 4.444 4.480 -0.135 0.000 0.259 4 M C -0.050 176.196 176.300 -0.090 0.000 1.068 4 M CA 2.388 57.663 55.300 -0.042 0.000 1.100 4 M CB -0.110 32.438 32.600 -0.086 0.000 1.351 4 M HN 0.556 nan 8.290 nan 0.000 0.404 5 L N 0.806 122.019 121.223 -0.016 0.000 2.433 5 L HA 0.457 4.716 4.340 -0.135 0.000 0.256 5 L C -2.319 174.517 176.870 -0.056 0.000 1.063 5 L CA -2.213 52.566 54.840 -0.101 0.000 0.922 5 L CB 0.351 42.368 42.059 -0.071 0.000 1.238 5 L HN -0.004 nan 8.230 nan 0.000 0.466 6 P HA 0.142 nan 4.420 nan 0.000 0.271 6 P C -0.355 176.968 177.300 0.039 0.000 1.218 6 P CA -0.038 63.117 63.100 0.091 0.000 0.780 6 P CB 0.505 32.314 31.700 0.181 0.000 0.901 7 H N 1.477 120.515 119.070 -0.053 0.000 2.548 7 H HA 0.298 4.774 4.556 -0.133 0.000 0.331 7 H C -0.141 174.905 175.328 -0.469 0.000 1.093 7 H CA -0.258 55.637 56.048 -0.255 0.000 1.367 7 H CB 0.792 30.369 29.762 -0.308 0.000 1.455 7 H HN 0.270 nan 8.280 nan 0.000 0.519 8 L N 4.219 125.233 121.223 -0.349 0.000 2.272 8 L HA 0.142 4.401 4.340 -0.135 0.000 0.289 8 L C 1.095 177.791 176.870 -0.291 0.000 1.032 8 L CA -0.559 54.089 54.840 -0.320 0.000 0.810 8 L CB 1.089 42.950 42.059 -0.331 0.000 1.205 8 L HN 0.628 nan 8.230 nan 0.000 0.422 9 H N 2.039 121.160 119.070 0.084 0.000 2.548 9 H HA 0.130 4.606 4.556 -0.134 0.000 0.265 9 H C -0.250 175.157 175.328 0.130 0.000 0.969 9 H CA 0.149 56.262 56.048 0.108 0.000 1.155 9 H CB 0.278 30.096 29.762 0.092 0.000 1.394 9 H HN 0.708 nan 8.280 nan 0.000 0.570 10 N N -2.399 116.436 118.700 0.225 0.000 3.179 10 N HA 0.143 4.802 4.740 -0.135 0.000 0.250 10 N C 1.118 176.796 175.510 0.280 0.000 1.507 10 N CA -0.175 53.019 53.050 0.239 0.000 0.883 10 N CB 0.121 38.743 38.487 0.225 0.000 1.435 10 N HN -0.145 nan 8.380 nan 0.000 0.532 11 G N -0.650 108.323 108.800 0.288 0.000 2.422 11 G HA2 -0.256 3.623 3.960 -0.135 0.000 0.218 11 G HA3 -0.256 3.623 3.960 -0.135 0.000 0.218 11 G C 0.732 175.821 174.900 0.316 0.000 1.146 11 G CA 0.682 45.994 45.100 0.353 0.000 0.769 11 G HN 0.595 nan 8.290 nan 0.000 0.547 12 W N 1.197 122.557 121.300 0.099 0.000 2.358 12 W HA -0.089 4.493 4.660 -0.131 0.000 0.303 12 W C 2.814 179.347 176.519 0.023 0.000 1.208 12 W CA 1.744 59.120 57.345 0.052 0.000 1.274 12 W CB -0.119 29.357 29.460 0.027 0.000 1.138 12 W HN 0.277 nan 8.180 nan 0.000 0.515 13 Q N -0.570 119.265 119.800 0.060 0.000 2.124 13 Q HA -0.205 4.054 4.340 -0.135 0.000 0.202 13 Q C 2.107 177.900 176.000 -0.346 0.000 0.977 13 Q CA 2.095 57.788 55.803 -0.184 0.000 0.850 13 Q CB -0.518 28.223 28.738 0.006 0.000 0.901 13 Q HN 0.207 nan 8.270 nan 0.000 0.429 14 V N 0.963 120.745 119.914 -0.220 0.000 2.295 14 V HA -0.265 3.774 4.120 -0.135 0.000 0.246 14 V C 1.789 177.646 176.094 -0.394 0.000 1.049 14 V CA 2.136 64.219 62.300 -0.362 0.000 1.024 14 V CB -0.548 31.033 31.823 -0.404 0.000 0.648 14 V HN 0.397 nan 8.190 nan 0.000 0.447 15 D N -0.713 119.539 120.400 -0.246 0.000 2.123 15 D HA -0.201 4.358 4.640 -0.135 0.000 0.196 15 D C 2.268 178.316 176.300 -0.420 0.000 0.992 15 D CA 1.194 55.028 54.000 -0.276 0.000 0.833 15 D CB -0.024 40.668 40.800 -0.181 0.000 0.954 15 D HN 0.318 nan 8.370 nan 0.000 0.455 16 Q N -0.239 119.189 119.800 -0.620 0.000 2.167 16 Q HA -0.030 4.229 4.340 -0.135 0.000 0.202 16 Q C 2.209 177.943 176.000 -0.443 0.000 0.970 16 Q CA 1.158 56.588 55.803 -0.622 0.000 0.855 16 Q CB -0.392 27.760 28.738 -0.977 0.000 0.911 16 Q HN 0.407 nan 8.270 nan 0.000 0.438 17 A N 0.794 123.318 122.820 -0.493 0.000 1.933 17 A HA -0.129 4.110 4.320 -0.135 0.000 0.218 17 A C 2.131 179.531 177.584 -0.306 0.000 1.175 17 A CA 0.997 52.736 52.037 -0.496 0.000 0.628 17 A CB -0.518 17.955 19.000 -0.878 0.000 0.814 17 A HN 0.292 nan 8.150 nan 0.000 0.444 18 I N -0.453 119.911 120.570 -0.342 0.000 2.233 18 I HA -0.193 3.897 4.170 -0.135 0.000 0.243 18 I C 2.160 178.168 176.117 -0.180 0.000 1.093 18 I CA 0.964 62.102 61.300 -0.271 0.000 1.380 18 I CB -0.311 37.418 38.000 -0.452 0.000 1.067 18 I HN 0.249 nan 8.210 nan 0.000 0.413 19 L N 0.433 121.535 121.223 -0.201 0.000 2.201 19 L HA -0.126 4.133 4.340 -0.135 0.000 0.212 19 L C 2.637 179.434 176.870 -0.121 0.000 1.105 19 L CA 1.244 55.997 54.840 -0.145 0.000 0.775 19 L CB -0.683 41.285 42.059 -0.151 0.000 0.913 19 L HN 0.329 nan 8.230 nan 0.000 0.440 20 S N -1.492 114.126 115.700 -0.136 0.000 2.515 20 S HA -0.019 4.370 4.470 -0.135 0.000 0.231 20 S C 0.792 175.359 174.600 -0.055 0.000 0.987 20 S CA 0.298 58.442 58.200 -0.093 0.000 0.936 20 S CB -0.133 63.006 63.200 -0.102 0.000 0.766 20 S HN 0.264 nan 8.310 nan 0.000 0.528 21 E N 1.218 121.385 120.200 -0.054 0.000 2.109 21 E HA 0.348 4.617 4.350 -0.135 0.000 0.278 21 E C -0.229 176.316 176.600 -0.091 0.000 0.954 21 E CA -0.124 56.254 56.400 -0.038 0.000 0.779 21 E CB 1.686 31.390 29.700 0.007 0.000 1.093 21 E HN 0.445 nan 8.360 nan 0.000 0.401 22 E N 1.064 121.217 120.200 -0.077 0.000 2.276 22 E HA -0.011 4.258 4.350 -0.135 0.000 0.193 22 E C 0.172 176.686 176.600 -0.143 0.000 0.983 22 E CA 0.565 56.896 56.400 -0.116 0.000 0.861 22 E CB 0.508 30.176 29.700 -0.054 0.000 0.817 22 E HN 0.292 nan 8.360 nan 0.000 0.485 23 D N -0.452 119.936 120.400 -0.020 0.000 2.500 23 D HA 0.160 4.719 4.640 -0.135 0.000 0.217 23 D C -0.032 176.489 176.300 0.368 0.000 1.159 23 D CA 0.091 54.185 54.000 0.156 0.000 0.828 23 D CB 0.847 41.746 40.800 0.164 0.000 1.039 23 D HN -0.030 nan 8.370 nan 0.000 0.512 24 R N 0.616 121.272 120.500 0.261 0.000 2.807 24 R HA 0.470 4.729 4.340 -0.135 0.000 0.276 24 R C -0.264 176.314 176.300 0.462 0.000 0.979 24 R CA -0.931 55.370 56.100 0.336 0.000 0.928 24 R CB 2.868 33.227 30.300 0.099 0.000 1.191 24 R HN -0.167 nan 8.270 nan 0.000 0.471 25 V N -0.276 119.987 119.914 0.583 0.000 2.715 25 V HA 0.301 4.340 4.120 -0.135 0.000 0.299 25 V C 0.110 176.415 176.094 0.352 0.000 1.054 25 V CA -0.566 62.088 62.300 0.589 0.000 1.077 25 V CB 1.277 33.426 31.823 0.544 0.000 0.972 25 V HN 0.367 nan 8.190 nan 0.000 0.484 26 V N 5.356 125.490 119.914 0.366 0.000 2.350 26 V HA 0.334 4.373 4.120 -0.135 0.000 0.276 26 V C 0.151 176.424 176.094 0.298 0.000 1.028 26 V CA -0.381 62.094 62.300 0.292 0.000 0.860 26 V CB 1.294 33.282 31.823 0.275 0.000 0.990 26 V HN 0.794 nan 8.190 nan 0.000 0.453 27 V N 7.201 127.194 119.914 0.132 0.000 2.370 27 V HA 0.492 4.532 4.120 -0.135 0.000 0.279 27 V C -0.052 175.979 176.094 -0.105 0.000 1.029 27 V CA -0.265 61.999 62.300 -0.060 0.000 0.870 27 V CB 1.335 33.115 31.823 -0.073 0.000 0.984 27 V HN 0.659 nan 8.190 nan 0.000 0.451 28 I N 5.430 125.902 120.570 -0.164 0.000 2.447 28 I HA 0.491 4.580 4.170 -0.135 0.000 0.287 28 I C 0.007 175.899 176.117 -0.376 0.000 1.023 28 I CA -0.684 60.461 61.300 -0.258 0.000 1.083 28 I CB 1.799 39.641 38.000 -0.264 0.000 1.245 28 I HN 0.487 nan 8.210 nan 0.000 0.434 29 R N 6.833 127.078 120.500 -0.426 0.000 2.234 29 R HA 0.406 4.666 4.340 -0.135 0.000 0.324 29 R C -1.913 174.103 176.300 -0.473 0.000 1.054 29 R CA -0.121 55.765 56.100 -0.357 0.000 0.912 29 R CB 0.472 30.597 30.300 -0.292 0.000 1.030 29 R HN 0.388 nan 8.270 nan 0.000 0.455 30 F N 2.745 122.501 119.950 -0.324 0.000 2.444 30 F HA 0.627 5.072 4.527 -0.137 0.000 0.342 30 F C 0.973 176.520 175.800 -0.422 0.000 1.121 30 F CA 0.153 57.918 58.000 -0.391 0.000 0.997 30 F CB 2.351 40.959 39.000 -0.653 0.000 1.130 30 F HN 0.768 nan 8.300 nan 0.000 0.454 31 G N 1.627 110.309 108.800 -0.197 0.000 2.325 31 G HA2 0.180 4.060 3.960 -0.135 0.000 0.295 31 G HA3 0.180 4.060 3.960 -0.135 0.000 0.295 31 G C -2.068 172.605 174.900 -0.379 0.000 1.274 31 G CA -0.950 43.966 45.100 -0.307 0.000 0.857 31 G HN 0.452 nan 8.290 nan 0.000 0.499 32 H N 1.012 119.970 119.070 -0.186 0.000 2.517 32 H HA 0.282 4.757 4.556 -0.134 0.000 0.317 32 H C 0.401 175.571 175.328 -0.264 0.000 1.080 32 H CA -0.380 55.523 56.048 -0.242 0.000 1.301 32 H CB 1.914 31.334 29.762 -0.569 0.000 1.425 32 H HN 0.472 nan 8.280 nan 0.000 0.471 33 D N 2.829 123.268 120.400 0.065 0.000 2.190 33 D HA -0.189 4.371 4.640 -0.135 0.000 0.200 33 D C 2.074 178.439 176.300 0.109 0.000 0.992 33 D CA 1.087 55.151 54.000 0.106 0.000 0.854 33 D CB 0.034 40.956 40.800 0.203 0.000 0.936 33 D HN 0.753 nan 8.370 nan 0.000 0.462 34 W N 1.336 122.699 121.300 0.106 0.000 2.770 34 W HA 0.111 4.692 4.660 -0.133 0.000 0.256 34 W C 0.337 176.895 176.519 0.064 0.000 1.291 34 W CA -0.446 56.940 57.345 0.068 0.000 1.396 34 W CB -0.619 28.870 29.460 0.049 0.000 1.114 34 W HN -0.201 nan 8.180 nan 0.000 0.637 35 D N 3.877 123.930 120.400 -0.577 0.000 2.455 35 D HA -0.052 4.507 4.640 -0.135 0.000 0.241 35 D C -1.003 175.202 176.300 -0.159 0.000 1.138 35 D CA -0.990 52.660 54.000 -0.584 0.000 0.877 35 D CB 2.055 42.472 40.800 -0.638 0.000 1.187 35 D HN -0.120 nan 8.370 nan 0.000 0.451 36 P HA -0.129 nan 4.420 nan 0.000 0.218 36 P C 1.198 178.487 177.300 -0.019 0.000 1.148 36 P CA 1.111 64.215 63.100 0.006 0.000 0.822 36 P CB 0.161 31.886 31.700 0.042 0.000 0.784 37 T N -0.808 113.717 114.554 -0.048 0.000 2.857 37 T HA -0.083 4.186 4.350 -0.135 0.000 0.266 37 T C 1.993 176.653 174.700 -0.067 0.000 1.048 37 T CA 1.218 63.294 62.100 -0.039 0.000 1.139 37 T CB -1.036 67.812 68.868 -0.032 0.000 0.874 37 T HN 0.142 nan 8.240 nan 0.000 0.455 38 c N 1.285 119.826 118.600 -0.098 0.000 2.440 38 c HA 0.068 4.558 4.570 -0.135 0.000 0.278 38 c C 2.794 176.845 174.090 -0.066 0.000 1.295 38 c CA 0.476 56.745 56.329 -0.101 0.000 1.738 38 c CB -1.114 41.322 42.510 -0.124 0.000 1.987 38 c HN 0.559 nan 8.230 nan 0.000 0.492 39 M N 0.559 120.135 119.600 -0.039 0.000 2.086 39 M HA -0.186 4.213 4.480 -0.135 0.000 0.261 39 M C 2.251 178.537 176.300 -0.023 0.000 1.067 39 M CA 1.827 57.117 55.300 -0.016 0.000 1.116 39 M CB -0.496 32.109 32.600 0.009 0.000 1.348 39 M HN 0.385 nan 8.290 nan 0.000 0.407 40 K N -0.266 120.121 120.400 -0.023 0.000 2.057 40 K HA -0.145 4.094 4.320 -0.135 0.000 0.206 40 K C 1.931 178.504 176.600 -0.044 0.000 1.050 40 K CA 1.373 57.648 56.287 -0.021 0.000 0.935 40 K CB -0.258 32.238 32.500 -0.007 0.000 0.715 40 K HN 0.174 nan 8.250 nan 0.000 0.439 41 M N 1.761 121.319 119.600 -0.070 0.000 2.132 41 M HA -0.141 4.259 4.480 -0.135 0.000 0.263 41 M C 0.938 177.188 176.300 -0.084 0.000 1.065 41 M CA 1.820 57.059 55.300 -0.103 0.000 1.122 41 M CB -0.108 32.412 32.600 -0.133 0.000 1.365 41 M HN -0.027 nan 8.290 nan 0.000 0.411 42 D N -0.064 120.294 120.400 -0.070 0.000 2.144 42 D HA -0.194 4.365 4.640 -0.135 0.000 0.199 42 D C 1.899 178.195 176.300 -0.007 0.000 0.984 42 D CA 1.512 55.481 54.000 -0.052 0.000 0.834 42 D CB -0.363 40.408 40.800 -0.049 0.000 0.955 42 D HN 0.646 nan 8.370 nan 0.000 0.465 43 E N 0.442 120.634 120.200 -0.013 0.000 2.051 43 E HA -0.147 4.123 4.350 -0.135 0.000 0.192 43 E C 2.021 178.649 176.600 0.046 0.000 0.991 43 E CA 0.860 57.265 56.400 0.009 0.000 0.799 43 E CB 0.128 29.824 29.700 -0.007 0.000 0.748 43 E HN -0.001 nan 8.360 nan 0.000 0.449 44 V N 1.219 121.137 119.914 0.007 0.000 2.307 44 V HA -0.261 3.778 4.120 -0.135 0.000 0.245 44 V C 2.488 178.579 176.094 -0.004 0.000 1.045 44 V CA 1.576 63.875 62.300 -0.002 0.000 1.024 44 V CB -0.434 31.368 31.823 -0.036 0.000 0.651 44 V HN 0.343 nan 8.190 nan 0.000 0.449 45 L N -1.182 120.026 121.223 -0.025 0.000 2.042 45 L HA -0.253 4.007 4.340 -0.135 0.000 0.210 45 L C 2.475 179.327 176.870 -0.029 0.000 1.076 45 L CA 2.249 57.059 54.840 -0.051 0.000 0.749 45 L CB -0.705 41.303 42.059 -0.084 0.000 0.893 45 L HN 0.447 nan 8.230 nan 0.000 0.432 46 Y N 0.767 121.011 120.300 -0.094 0.000 2.224 46 Y HA -0.282 4.189 4.550 -0.133 0.000 0.289 46 Y C 2.864 178.721 175.900 -0.072 0.000 1.146 46 Y CA 1.592 59.641 58.100 -0.085 0.000 1.182 46 Y CB -0.120 38.300 38.460 -0.066 0.000 0.983 46 Y HN 0.256 nan 8.280 nan 0.000 0.524 47 S N 0.116 115.871 115.700 0.092 0.000 2.474 47 S HA -0.137 4.252 4.470 -0.135 0.000 0.235 47 S C 1.338 175.889 174.600 -0.082 0.000 0.997 47 S CA 1.150 59.361 58.200 0.019 0.000 0.949 47 S CB -0.964 62.280 63.200 0.073 0.000 0.766 47 S HN 0.624 nan 8.310 nan 0.000 0.517 48 I N -2.273 118.235 120.570 -0.104 0.000 4.154 48 I HA 0.659 4.748 4.170 -0.135 0.000 0.334 48 I C 1.878 177.890 176.117 -0.175 0.000 1.371 48 I CA -0.081 61.151 61.300 -0.112 0.000 1.110 48 I CB -0.290 37.671 38.000 -0.065 0.000 1.085 48 I HN 0.115 nan 8.210 nan 0.000 0.398 49 A N 1.502 124.182 122.820 -0.234 0.000 1.908 49 A HA -0.165 4.074 4.320 -0.135 0.000 0.218 49 A C 2.228 179.650 177.584 -0.270 0.000 1.181 49 A CA 2.028 53.901 52.037 -0.272 0.000 0.627 49 A CB -0.539 18.268 19.000 -0.322 0.000 0.818 49 A HN 0.536 nan 8.150 nan 0.000 0.445 50 E N -0.383 119.665 120.200 -0.253 0.000 2.047 50 E HA -0.210 4.059 4.350 -0.135 0.000 0.191 50 E C 2.052 178.541 176.600 -0.185 0.000 0.987 50 E CA 1.378 57.654 56.400 -0.207 0.000 0.799 50 E CB -0.303 29.293 29.700 -0.175 0.000 0.752 50 E HN 0.711 nan 8.360 nan 0.000 0.449 51 K N 1.147 121.451 120.400 -0.159 0.000 2.074 51 K HA -0.153 4.086 4.320 -0.135 0.000 0.209 51 K C 2.042 178.537 176.600 -0.176 0.000 1.048 51 K CA 1.736 57.954 56.287 -0.115 0.000 0.926 51 K CB 0.030 32.488 32.500 -0.070 0.000 0.713 51 K HN 0.135 nan 8.250 nan 0.000 0.444 52 V N -2.226 117.486 119.914 -0.338 0.000 3.647 52 V HA 0.131 4.170 4.120 -0.135 0.000 0.279 52 V C 1.683 177.210 176.094 -0.946 0.000 1.314 52 V CA 0.420 62.230 62.300 -0.817 0.000 1.125 52 V CB -0.112 31.285 31.823 -0.710 0.000 0.907 52 V HN 0.189 nan 8.190 nan 0.000 0.434 53 K N 1.381 121.483 120.400 -0.496 0.000 2.127 53 K HA -0.239 4.001 4.320 -0.135 0.000 0.208 53 K C 1.861 178.268 176.600 -0.322 0.000 1.047 53 K CA 2.169 58.237 56.287 -0.364 0.000 0.927 53 K CB -0.133 32.228 32.500 -0.231 0.000 0.716 53 K HN 0.556 nan 8.250 nan 0.000 0.450 54 N N -0.149 118.387 118.700 -0.273 0.000 2.381 54 N HA -0.143 4.517 4.740 -0.135 0.000 0.182 54 N C 1.057 176.511 175.510 -0.094 0.000 1.025 54 N CA 1.236 54.230 53.050 -0.093 0.000 0.888 54 N CB 0.041 38.570 38.487 0.071 0.000 0.965 54 N HN 0.417 nan 8.380 nan 0.000 0.438 55 F N -2.974 116.793 119.950 -0.305 0.000 2.856 55 F HA 0.715 5.168 4.527 -0.122 0.000 0.338 55 F C -0.010 175.588 175.800 -0.337 0.000 1.100 55 F CA -0.939 56.715 58.000 -0.576 0.000 1.150 55 F CB 0.231 38.489 39.000 -1.237 0.000 1.101 55 F HN -0.097 nan 8.300 nan 0.000 0.548 56 A N 0.689 123.220 122.820 -0.481 0.000 2.574 56 A HA 0.742 4.981 4.320 -0.135 0.000 0.297 56 A C -1.929 175.506 177.584 -0.248 0.000 1.062 56 A CA -0.716 51.177 52.037 -0.240 0.000 0.686 56 A CB 1.782 20.627 19.000 -0.258 0.000 1.285 56 A HN 0.340 nan 8.150 nan 0.000 0.403 57 V N 2.998 122.822 119.914 -0.150 0.000 2.656 57 V HA 0.736 4.775 4.120 -0.135 0.000 0.307 57 V C -1.211 174.688 176.094 -0.324 0.000 1.051 57 V CA -0.649 61.496 62.300 -0.259 0.000 0.893 57 V CB 1.497 33.199 31.823 -0.202 0.000 0.999 57 V HN 0.740 nan 8.190 nan 0.000 0.426 58 I N 6.953 127.228 120.570 -0.491 0.000 2.441 58 I HA 0.568 4.657 4.170 -0.135 0.000 0.295 58 I C -1.185 174.513 176.117 -0.698 0.000 0.994 58 I CA -0.495 60.538 61.300 -0.446 0.000 1.144 58 I CB 1.816 39.636 38.000 -0.299 0.000 1.314 58 I HN 0.558 nan 8.210 nan 0.000 0.445 59 Y N 4.977 125.140 120.300 -0.227 0.000 2.576 59 Y HA 0.665 5.133 4.550 -0.137 0.000 0.346 59 Y C -0.610 175.054 175.900 -0.394 0.000 1.018 59 Y CA -0.971 56.956 58.100 -0.288 0.000 1.050 59 Y CB 2.011 40.296 38.460 -0.292 0.000 1.280 59 Y HN 0.239 nan 8.280 nan 0.000 0.474 60 L N 2.686 123.729 121.223 -0.300 0.000 2.346 60 L HA 0.816 5.075 4.340 -0.135 0.000 0.276 60 L C -1.179 175.382 176.870 -0.514 0.000 1.006 60 L CA -1.124 53.407 54.840 -0.515 0.000 0.817 60 L CB 1.796 43.376 42.059 -0.798 0.000 1.272 60 L HN 0.299 nan 8.230 nan 0.000 0.421 61 V N 1.366 121.001 119.914 -0.465 0.000 2.577 61 V HA 0.247 4.286 4.120 -0.135 0.000 0.303 61 V C -0.706 175.323 176.094 -0.108 0.000 1.042 61 V CA -0.642 61.473 62.300 -0.307 0.000 0.872 61 V CB 2.297 33.787 31.823 -0.556 0.000 0.998 61 V HN 0.747 nan 8.190 nan 0.000 0.423 62 D N 4.434 124.874 120.400 0.067 0.000 2.280 62 D HA 0.250 4.809 4.640 -0.135 0.000 0.243 62 D C 1.187 177.557 176.300 0.117 0.000 1.129 62 D CA -0.417 53.642 54.000 0.098 0.000 0.848 62 D CB 1.652 42.562 40.800 0.184 0.000 1.107 62 D HN 0.653 nan 8.370 nan 0.000 0.471 63 I N 0.986 121.574 120.570 0.031 0.000 3.291 63 I HA -0.077 4.012 4.170 -0.135 0.000 0.279 63 I C 1.367 177.582 176.117 0.164 0.000 1.294 63 I CA 0.145 61.516 61.300 0.119 0.000 1.428 63 I CB -0.164 37.877 38.000 0.067 0.000 1.070 63 I HN 0.148 nan 8.210 nan 0.000 0.478 64 T N 1.160 115.838 114.554 0.206 0.000 2.809 64 T HA -0.139 4.130 4.350 -0.135 0.000 0.260 64 T C 1.768 176.589 174.700 0.201 0.000 1.039 64 T CA 1.785 64.047 62.100 0.269 0.000 1.141 64 T CB -0.055 69.016 68.868 0.337 0.000 0.869 64 T HN 0.580 nan 8.240 nan 0.000 0.437 65 E N 0.674 120.992 120.200 0.196 0.000 2.107 65 E HA -0.050 4.219 4.350 -0.135 0.000 0.191 65 E C 0.024 176.734 176.600 0.184 0.000 0.982 65 E CA 0.770 57.277 56.400 0.179 0.000 0.809 65 E CB 0.289 30.104 29.700 0.192 0.000 0.756 65 E HN 0.176 nan 8.360 nan 0.000 0.459 66 V N 3.303 123.345 119.914 0.215 0.000 2.266 66 V HA 0.202 4.241 4.120 -0.135 0.000 0.266 66 V C -2.010 174.258 176.094 0.289 0.000 1.036 66 V CA -0.974 61.482 62.300 0.260 0.000 0.828 66 V CB 1.230 33.250 31.823 0.328 0.000 1.081 66 V HN 0.213 nan 8.190 nan 0.000 0.449 67 P HA 0.032 nan 4.420 nan 0.000 0.236 67 P C 0.753 178.079 177.300 0.043 0.000 1.177 67 P CA 0.418 63.603 63.100 0.142 0.000 0.773 67 P CB 0.550 32.308 31.700 0.097 0.000 0.878 68 D N 1.073 121.440 120.400 -0.056 0.000 2.192 68 D HA -0.212 4.347 4.640 -0.135 0.000 0.189 68 D C 1.004 176.985 176.300 -0.532 0.000 1.007 68 D CA 1.527 55.283 54.000 -0.406 0.000 0.859 68 D CB -1.272 39.039 40.800 -0.815 0.000 0.936 68 D HN 0.306 nan 8.370 nan 0.000 0.447 69 F N 0.150 120.070 119.950 -0.050 0.000 2.693 69 F HA 0.225 4.672 4.527 -0.133 0.000 0.303 69 F C 1.329 176.804 175.800 -0.542 0.000 1.143 69 F CA -0.290 57.577 58.000 -0.222 0.000 1.389 69 F CB -0.618 38.264 39.000 -0.198 0.000 1.060 69 F HN -0.200 nan 8.300 nan 0.000 0.535 70 N N 0.925 119.453 118.700 -0.286 0.000 2.635 70 N HA -0.123 4.537 4.740 -0.135 0.000 0.191 70 N C 1.449 176.618 175.510 -0.568 0.000 1.155 70 N CA 0.793 53.548 53.050 -0.491 0.000 0.927 70 N CB -0.176 38.253 38.487 -0.096 0.000 0.976 70 N HN 0.379 nan 8.380 nan 0.000 0.448 71 K N -0.742 119.385 120.400 -0.455 0.000 2.367 71 K HA 0.254 4.494 4.320 -0.135 0.000 0.194 71 K C 1.441 177.830 176.600 -0.351 0.000 1.027 71 K CA -0.029 56.069 56.287 -0.313 0.000 1.075 71 K CB 0.268 32.652 32.500 -0.193 0.000 0.845 71 K HN 0.088 nan 8.250 nan 0.000 0.529 72 M N -0.337 118.933 119.600 -0.549 0.000 2.447 72 M HA -0.053 4.346 4.480 -0.135 0.000 0.264 72 M C 0.499 176.628 176.300 -0.284 0.000 1.095 72 M CA 1.335 56.395 55.300 -0.399 0.000 1.125 72 M CB 0.481 32.873 32.600 -0.346 0.000 1.389 72 M HN 0.197 nan 8.290 nan 0.000 0.459 73 Y N -3.910 116.320 120.300 -0.117 0.000 2.666 73 Y HA 0.533 5.002 4.550 -0.136 0.000 0.260 73 Y C 0.601 176.478 175.900 -0.039 0.000 1.089 73 Y CA 0.301 58.359 58.100 -0.070 0.000 1.246 73 Y CB -0.686 37.718 38.460 -0.093 0.000 1.353 73 Y HN 0.105 nan 8.280 nan 0.000 0.558 74 E N 1.543 121.576 120.200 -0.279 0.000 2.553 74 E HA -0.271 3.998 4.350 -0.135 0.000 0.264 74 E C 0.522 177.152 176.600 0.049 0.000 1.068 74 E CA 0.852 57.181 56.400 -0.118 0.000 0.774 74 E CB -2.450 nan 29.700 nan 0.000 1.349 74 E HN 1.329 nan 8.360 nan 0.000 0.404 75 L N -4.944 116.376 121.223 0.162 0.000 3.678 75 L HA -0.249 4.010 4.340 -0.135 0.000 0.425 75 L C 2.028 179.086 176.870 0.312 0.000 1.240 75 L CA 2.343 57.424 54.840 0.402 0.000 0.876 75 L CB -2.389 39.794 42.059 0.206 0.000 1.766 75 L HN 1.954 nan 8.230 nan 0.000 0.917 76 Y N -1.838 118.701 120.300 0.398 0.000 2.130 76 Y HA -0.201 4.269 4.550 -0.135 0.000 0.245 76 Y C 2.400 178.379 175.900 0.131 0.000 1.287 76 Y CA 4.713 62.934 58.100 0.201 0.000 1.047 76 Y CB -1.599 nan 38.460 nan 0.000 0.849 76 Y HN 1.463 nan 8.280 nan 0.000 0.517 77 D N -2.986 117.471 120.400 0.094 0.000 2.263 77 D HA 0.010 4.570 4.640 -0.135 0.000 0.259 77 D C -1.140 175.176 176.300 0.027 0.000 0.555 77 D CA 0.029 54.082 54.000 0.089 0.000 1.521 77 D CB -2.278 nan 40.800 nan 0.000 1.378 77 D HN 0.885 nan 8.370 nan 0.000 0.749 78 P HA 0.414 nan 4.420 nan 0.000 0.271 78 P C 0.079 177.346 177.300 -0.054 0.000 1.233 78 P CA -0.062 63.036 63.100 -0.003 0.000 0.795 78 P CB 0.472 32.196 31.700 0.039 0.000 0.936 79 c N 1.706 120.262 118.600 -0.073 0.000 2.627 79 c HA 0.380 4.869 4.570 -0.135 0.000 0.404 79 c C 0.682 174.705 174.090 -0.110 0.000 1.340 79 c CA 0.388 56.646 56.329 -0.119 0.000 1.758 79 c CB -1.778 40.657 42.510 -0.124 0.000 2.501 79 c HN 0.687 nan 8.230 nan 0.000 0.588 80 T N 3.257 117.722 114.554 -0.147 0.000 2.885 80 T HA 0.699 4.968 4.350 -0.135 0.000 0.285 80 T C -0.844 173.774 174.700 -0.136 0.000 1.019 80 T CA -0.689 61.338 62.100 -0.121 0.000 1.010 80 T CB 1.392 70.192 68.868 -0.113 0.000 1.022 80 T HN 0.402 nan 8.240 nan 0.000 0.466 81 V N 4.120 123.946 119.914 -0.147 0.000 2.459 81 V HA 0.540 4.579 4.120 -0.135 0.000 0.295 81 V C -0.031 175.870 176.094 -0.322 0.000 1.029 81 V CA -0.761 61.378 62.300 -0.269 0.000 0.874 81 V CB 1.472 33.084 31.823 -0.352 0.000 0.985 81 V HN 0.926 nan 8.190 nan 0.000 0.438 82 M N 4.409 123.810 119.600 -0.331 0.000 2.528 82 M HA 0.639 5.038 4.480 -0.135 0.000 0.321 82 M C -1.552 174.392 176.300 -0.592 0.000 1.153 82 M CA -0.309 54.839 55.300 -0.254 0.000 0.951 82 M CB 2.432 35.091 32.600 0.098 0.000 1.705 82 M HN 0.459 nan 8.290 nan 0.000 0.451 83 F N 1.533 121.365 119.950 -0.197 0.000 2.507 83 F HA 0.638 5.088 4.527 -0.128 0.000 0.325 83 F C -0.902 174.663 175.800 -0.392 0.000 1.116 83 F CA -0.517 57.386 58.000 -0.162 0.000 0.930 83 F CB 1.355 40.309 39.000 -0.077 0.000 1.146 83 F HN 0.302 nan 8.300 nan 0.000 0.447 84 F N 2.907 123.070 119.950 0.354 0.000 2.556 84 F HA 0.560 5.005 4.527 -0.137 0.000 0.314 84 F C -0.993 175.011 175.800 0.340 0.000 1.106 84 F CA -1.198 56.979 58.000 0.295 0.000 0.911 84 F CB 2.063 41.179 39.000 0.194 0.000 1.190 84 F HN 0.304 nan 8.300 nan 0.000 0.448 85 F N 2.999 123.128 119.950 0.298 0.000 2.562 85 F HA 0.529 4.991 4.527 -0.109 0.000 0.319 85 F C 0.256 176.157 175.800 0.168 0.000 1.154 85 F CA -0.908 57.220 58.000 0.214 0.000 0.931 85 F CB 1.193 40.287 39.000 0.156 0.000 1.198 85 F HN 0.565 nan 8.300 nan 0.000 0.444 86 R N 4.940 125.148 120.500 -0.486 0.000 3.322 86 R HA -0.279 3.980 4.340 -0.135 0.000 0.253 86 R C 0.054 176.328 176.300 -0.044 0.000 0.987 86 R CA 0.886 56.798 56.100 -0.314 0.000 0.666 86 R CB -1.645 28.445 30.300 -0.350 0.000 1.072 86 R HN 0.893 nan 8.270 nan 0.000 0.447 87 N N -1.832 116.882 118.700 0.023 0.000 2.909 87 N HA -0.197 4.462 4.740 -0.135 0.000 0.242 87 N C -0.051 175.575 175.510 0.194 0.000 0.975 87 N CA 1.965 55.064 53.050 0.081 0.000 0.921 87 N CB -0.466 38.035 38.487 0.023 0.000 1.112 87 N HN 0.618 nan 8.380 nan 0.000 0.581 88 K N 0.799 121.353 120.400 0.255 0.000 2.182 88 K HA 0.251 4.490 4.320 -0.135 0.000 0.262 88 K C -0.422 176.408 176.600 0.383 0.000 0.957 88 K CA -0.614 55.844 56.287 0.284 0.000 0.842 88 K CB 0.777 33.399 32.500 0.204 0.000 1.099 88 K HN 0.138 nan 8.250 nan 0.000 0.438 89 H N 4.733 123.952 119.070 0.248 0.000 2.819 89 H HA 0.163 4.641 4.556 -0.130 0.000 0.303 89 H C -0.564 174.764 175.328 -0.000 0.000 1.058 89 H CA -0.222 55.835 56.048 0.015 0.000 1.471 89 H CB 0.328 30.112 29.762 0.036 0.000 1.480 89 H HN 0.349 nan 8.280 nan 0.000 0.517 90 I N 7.089 127.431 120.570 -0.380 0.000 2.321 90 I HA 0.158 4.247 4.170 -0.135 0.000 0.291 90 I C 0.335 176.180 176.117 -0.453 0.000 0.998 90 I CA -0.404 60.723 61.300 -0.288 0.000 1.227 90 I CB 0.617 38.560 38.000 -0.095 0.000 1.368 90 I HN 0.700 nan 8.210 nan 0.000 0.466 91 M N 6.691 126.086 119.600 -0.342 0.000 2.274 91 M HA 0.521 4.921 4.480 -0.135 0.000 0.344 91 M C -0.358 175.862 176.300 -0.133 0.000 1.161 91 M CA -0.086 55.076 55.300 -0.229 0.000 1.126 91 M CB 1.500 34.019 32.600 -0.135 0.000 1.522 91 M HN 0.326 nan 8.290 nan 0.000 0.461 92 I N 0.876 121.404 120.570 -0.069 0.000 2.498 92 I HA 0.326 4.416 4.170 -0.135 0.000 0.290 92 I C -0.956 175.153 176.117 -0.014 0.000 1.032 92 I CA -0.789 60.476 61.300 -0.058 0.000 1.073 92 I CB 1.964 39.938 38.000 -0.044 0.000 1.251 92 I HN 0.507 nan 8.210 nan 0.000 0.426 93 D N 6.201 126.585 120.400 -0.027 0.000 2.344 93 D HA 0.377 4.936 4.640 -0.135 0.000 0.239 93 D C 0.327 176.617 176.300 -0.017 0.000 1.064 93 D CA -0.294 53.697 54.000 -0.015 0.000 0.829 93 D CB 1.943 42.727 40.800 -0.027 0.000 1.129 93 D HN 0.476 nan 8.370 nan 0.000 0.506 94 L N 2.724 123.944 121.223 -0.006 0.000 2.567 94 L HA 0.295 4.554 4.340 -0.135 0.000 0.225 94 L C 1.419 178.239 176.870 -0.084 0.000 1.119 94 L CA 0.224 55.049 54.840 -0.025 0.000 0.871 94 L CB -0.472 41.591 42.059 0.007 0.000 1.036 94 L HN 0.647 nan 8.230 nan 0.000 0.459 103 N N 2.205 121.010 118.700 0.174 0.000 2.351 103 N HA 0.162 4.821 4.740 -0.135 0.000 0.254 103 N C -0.801 174.831 175.510 0.202 0.000 1.241 103 N CA -0.386 52.734 53.050 0.116 0.000 0.883 103 N CB 0.154 38.716 38.487 0.125 0.000 1.202 103 N HN 0.603 nan 8.380 nan 0.000 0.512 104 W N -0.057 121.252 121.300 0.015 0.000 2.883 104 W HA 0.868 5.447 4.660 -0.136 0.000 0.335 104 W C -1.022 175.507 176.519 0.018 0.000 1.083 104 W CA -1.680 55.675 57.345 0.016 0.000 1.233 104 W CB 0.874 30.349 29.460 0.026 0.000 1.412 104 W HN 0.107 nan 8.180 nan 0.000 0.490 105 A N 6.837 129.681 122.820 0.040 0.000 2.450 105 A HA 0.568 4.807 4.320 -0.135 0.000 0.255 105 A C 0.111 177.733 177.584 0.063 0.000 1.096 105 A CA -0.497 51.512 52.037 -0.047 0.000 0.778 105 A CB -0.044 18.970 19.000 0.022 0.000 1.031 105 A HN 0.820 nan 8.150 nan 0.000 0.494 106 M N 1.991 121.556 119.600 -0.058 0.000 2.404 106 M HA 0.411 4.811 4.480 -0.135 0.000 0.338 106 M C 0.179 176.531 176.300 0.086 0.000 1.150 106 M CA -0.630 54.742 55.300 0.120 0.000 1.016 106 M CB 1.292 33.933 32.600 0.069 0.000 1.672 106 M HN 0.763 nan 8.290 nan 0.000 0.448 107 E N 2.018 122.289 120.200 0.118 0.000 2.017 107 E HA -0.110 4.159 4.350 -0.135 0.000 0.193 107 E C -0.452 176.179 176.600 0.052 0.000 0.997 107 E CA 1.431 57.875 56.400 0.073 0.000 0.804 107 E CB -0.371 29.371 29.700 0.070 0.000 0.757 107 E HN 0.782 nan 8.360 nan 0.000 0.448 108 D N 1.830 122.266 120.400 0.061 0.000 2.371 108 D HA -0.019 4.541 4.640 -0.135 0.000 0.256 108 D C 1.077 177.398 176.300 0.034 0.000 1.193 108 D CA 0.115 54.141 54.000 0.044 0.000 0.881 108 D CB 0.835 41.664 40.800 0.049 0.000 1.143 108 D HN 0.152 nan 8.370 nan 0.000 0.473 109 K N 2.120 122.533 120.400 0.022 0.000 2.365 109 K HA -0.205 4.034 4.320 -0.135 0.000 0.199 109 K C 1.491 178.102 176.600 0.018 0.000 1.045 109 K CA 0.718 57.012 56.287 0.012 0.000 0.962 109 K CB 0.132 32.636 32.500 0.007 0.000 0.759 109 K HN 0.209 nan 8.250 nan 0.000 0.469 110 Q N 2.156 121.971 119.800 0.026 0.000 2.224 110 Q HA -0.137 4.122 4.340 -0.135 0.000 0.203 110 Q C 1.855 177.882 176.000 0.045 0.000 0.970 110 Q CA 1.593 57.415 55.803 0.032 0.000 0.865 110 Q CB 0.015 28.769 28.738 0.028 0.000 0.922 110 Q HN 0.579 nan 8.270 nan 0.000 0.445 111 E N -0.978 119.255 120.200 0.056 0.000 2.106 111 E HA -0.208 4.061 4.350 -0.135 0.000 0.192 111 E C 1.661 178.298 176.600 0.062 0.000 0.984 111 E CA 1.262 57.712 56.400 0.083 0.000 0.806 111 E CB -0.051 29.728 29.700 0.132 0.000 0.750 111 E HN 0.378 nan 8.360 nan 0.000 0.458 112 M N 0.108 119.726 119.600 0.029 0.000 2.200 112 M HA -0.086 4.313 4.480 -0.135 0.000 0.265 112 M C 1.931 178.261 176.300 0.049 0.000 1.066 112 M CA 1.110 56.418 55.300 0.013 0.000 1.127 112 M CB -0.109 32.477 32.600 -0.023 0.000 1.379 112 M HN 0.035 nan 8.290 nan 0.000 0.420 113 V N 0.628 120.573 119.914 0.051 0.000 2.343 113 V HA -0.293 3.747 4.120 -0.135 0.000 0.247 113 V C 1.921 178.077 176.094 0.104 0.000 1.051 113 V CA 2.148 64.499 62.300 0.085 0.000 1.036 113 V CB -1.066 30.802 31.823 0.075 0.000 0.654 113 V HN 0.384 nan 8.190 nan 0.000 0.451 114 D N 0.106 120.547 120.400 0.068 0.000 2.104 114 D HA -0.149 4.411 4.640 -0.135 0.000 0.194 114 D C 2.016 178.332 176.300 0.026 0.000 0.994 114 D CA 1.503 55.532 54.000 0.048 0.000 0.830 114 D CB -0.284 40.547 40.800 0.052 0.000 0.959 114 D HN 0.408 nan 8.370 nan 0.000 0.452 115 I N 0.364 120.950 120.570 0.026 0.000 2.226 115 I HA -0.212 3.878 4.170 -0.135 0.000 0.245 115 I C 2.305 178.358 176.117 -0.106 0.000 1.100 115 I CA 0.723 61.999 61.300 -0.040 0.000 1.374 115 I CB -0.144 37.849 38.000 -0.011 0.000 1.057 115 I HN -0.008 nan 8.210 nan 0.000 0.413 116 I N 0.484 121.071 120.570 0.029 0.000 2.226 116 I HA -0.295 3.795 4.170 -0.135 0.000 0.245 116 I C 2.652 178.885 176.117 0.192 0.000 1.100 116 I CA 1.508 62.880 61.300 0.119 0.000 1.374 116 I CB -0.393 37.751 38.000 0.240 0.000 1.057 116 I HN 0.310 nan 8.210 nan 0.000 0.413 117 E N 0.613 120.935 120.200 0.203 0.000 2.077 117 E HA -0.208 4.061 4.350 -0.135 0.000 0.193 117 E C 2.055 178.622 176.600 -0.055 0.000 0.989 117 E CA 1.805 58.223 56.400 0.031 0.000 0.800 117 E CB 0.071 29.728 29.700 -0.072 0.000 0.746 117 E HN 0.378 nan 8.360 nan 0.000 0.452 118 T N 0.461 114.971 114.554 -0.073 0.000 2.708 118 T HA -0.127 4.142 4.350 -0.135 0.000 0.266 118 T C 1.916 176.511 174.700 -0.175 0.000 1.037 118 T CA 1.371 63.398 62.100 -0.122 0.000 1.146 118 T CB -0.191 68.612 68.868 -0.108 0.000 0.865 118 T HN 0.033 nan 8.240 nan 0.000 0.435 119 V N 0.613 120.391 119.914 -0.225 0.000 2.295 119 V HA -0.182 3.857 4.120 -0.135 0.000 0.246 119 V C 2.034 178.007 176.094 -0.202 0.000 1.049 119 V CA 1.798 63.923 62.300 -0.291 0.000 1.024 119 V CB -0.733 30.753 31.823 -0.561 0.000 0.648 119 V HN 0.532 nan 8.190 nan 0.000 0.447 120 Y N 1.522 121.707 120.300 -0.192 0.000 2.145 120 Y HA -0.242 4.279 4.550 -0.048 0.000 0.286 120 Y C 2.679 178.367 175.900 -0.353 0.000 1.145 120 Y CA 1.842 59.803 58.100 -0.231 0.000 1.148 120 Y CB -0.310 38.145 38.460 -0.007 0.000 0.981 120 Y HN 0.098 nan 8.280 nan 0.000 0.507 121 R N -0.425 119.790 120.500 -0.475 0.000 2.115 121 R HA -0.060 4.199 4.340 -0.135 0.000 0.230 121 R C 2.525 178.558 176.300 -0.445 0.000 1.111 121 R CA 1.006 56.793 56.100 -0.522 0.000 0.976 121 R CB -0.674 29.462 30.300 -0.274 0.000 0.870 121 R HN 0.529 nan 8.270 nan 0.000 0.445 122 G N 0.532 109.116 108.800 -0.359 0.000 2.395 122 G HA2 -0.156 3.723 3.960 -0.135 0.000 0.214 122 G HA3 -0.156 3.723 3.960 -0.135 0.000 0.214 122 G C 1.529 176.229 174.900 -0.333 0.000 1.177 122 G CA 0.535 45.464 45.100 -0.285 0.000 0.794 122 G HN 0.355 nan 8.290 nan 0.000 0.532 123 A N 1.654 124.213 122.820 -0.436 0.000 1.933 123 A HA -0.054 4.186 4.320 -0.135 0.000 0.218 123 A C 2.337 179.545 177.584 -0.627 0.000 1.175 123 A CA 1.876 53.633 52.037 -0.467 0.000 0.628 123 A CB -0.404 18.286 19.000 -0.516 0.000 0.814 123 A HN 0.504 nan 8.150 nan 0.000 0.444 124 R N 0.571 120.507 120.500 -0.941 0.000 2.235 124 R HA -0.056 4.204 4.340 -0.135 0.000 0.213 124 R C 1.446 177.586 176.300 -0.268 0.000 1.059 124 R CA 1.546 57.249 56.100 -0.661 0.000 0.997 124 R CB -0.384 29.428 30.300 -0.814 0.000 0.884 124 R HN 0.574 nan 8.270 nan 0.000 0.462 125 K N -0.656 119.586 120.400 -0.264 0.000 2.387 125 K HA 0.293 4.532 4.320 -0.135 0.000 0.198 125 K C 0.631 177.177 176.600 -0.090 0.000 1.022 125 K CA 0.336 56.535 56.287 -0.146 0.000 1.128 125 K CB 0.845 33.255 32.500 -0.150 0.000 0.853 125 K HN 0.261 nan 8.250 nan 0.000 0.523 126 G N 1.503 110.255 108.800 -0.080 0.000 2.184 126 G HA2 -0.218 3.661 3.960 -0.135 0.000 0.206 126 G HA3 -0.218 3.661 3.960 -0.135 0.000 0.206 126 G C -0.366 174.512 174.900 -0.037 0.000 0.995 126 G CA -0.556 44.527 45.100 -0.028 0.000 0.651 126 G HN 0.257 nan 8.290 nan 0.000 0.511 127 R N 0.311 120.763 120.500 -0.080 0.000 2.438 127 R HA 0.472 4.732 4.340 -0.135 0.000 0.287 127 R C 1.465 177.730 176.300 -0.058 0.000 1.077 127 R CA 0.358 56.414 56.100 -0.075 0.000 1.034 127 R CB 1.091 31.327 30.300 -0.107 0.000 0.993 127 R HN 0.240 nan 8.270 nan 0.000 0.459 128 G N 2.291 111.066 108.800 -0.041 0.000 2.921 128 G HA2 0.067 3.947 3.960 -0.135 0.000 0.213 128 G HA3 0.067 3.947 3.960 -0.135 0.000 0.213 128 G C -0.192 174.666 174.900 -0.071 0.000 1.143 128 G CA 0.048 45.127 45.100 -0.034 0.000 0.764 128 G HN 0.372 nan 8.290 nan 0.000 0.542 129 L N 0.671 121.850 121.223 -0.073 0.000 2.409 129 L HA 0.806 5.065 4.340 -0.135 0.000 0.272 129 L C -1.231 175.582 176.870 -0.094 0.000 0.980 129 L CA -1.046 53.745 54.840 -0.081 0.000 0.826 129 L CB 2.385 44.411 42.059 -0.056 0.000 1.268 129 L HN -0.133 nan 8.230 nan 0.000 0.407 130 V N 5.705 125.552 119.914 -0.111 0.000 2.769 130 V HA 0.769 4.808 4.120 -0.135 0.000 0.312 130 V C -1.063 174.972 176.094 -0.098 0.000 1.061 130 V CA -0.436 61.792 62.300 -0.120 0.000 0.931 130 V CB 2.514 34.238 31.823 -0.165 0.000 1.010 130 V HN 0.621 nan 8.190 nan 0.000 0.433 131 V N 4.284 124.147 119.914 -0.084 0.000 2.581 131 V HA 0.633 4.672 4.120 -0.135 0.000 0.303 131 V C -0.027 176.033 176.094 -0.057 0.000 1.041 131 V CA -0.336 61.925 62.300 -0.064 0.000 0.907 131 V CB 1.820 33.611 31.823 -0.053 0.000 0.994 131 V HN 0.874 nan 8.190 nan 0.000 0.442 132 S N 5.014 120.690 115.700 -0.039 0.000 2.539 132 S HA 0.415 4.804 4.470 -0.135 0.000 0.235 132 S C -2.652 171.938 174.600 -0.018 0.000 1.326 132 S CA -1.260 56.931 58.200 -0.017 0.000 1.183 132 S CB 1.070 64.272 63.200 0.004 0.000 1.073 132 S HN 0.624 nan 8.310 nan 0.000 0.480 133 P HA 0.071 nan 4.420 nan 0.000 0.250 133 P C -0.531 176.689 177.300 -0.135 0.000 1.198 133 P CA 0.167 63.226 63.100 -0.068 0.000 1.118 133 P CB -0.308 31.372 31.700 -0.032 0.000 1.208 134 K N 1.338 121.575 120.400 -0.270 0.000 2.699 134 K HA 0.106 4.346 4.320 -0.135 0.000 0.210 134 K C 0.035 176.050 176.600 -0.976 0.000 1.076 134 K CA -0.134 55.773 56.287 -0.632 0.000 1.109 134 K CB 0.345 32.673 32.500 -0.288 0.000 0.862 134 K HN 0.182 nan 8.250 nan 0.000 0.470 135 D N 0.882 120.890 120.400 -0.655 0.000 2.970 135 D HA 0.041 4.600 4.640 -0.135 0.000 0.282 135 D C -0.694 175.406 176.300 -0.333 0.000 1.291 135 D CA -0.547 53.184 54.000 -0.449 0.000 0.967 135 D CB -0.122 40.541 40.800 -0.228 0.000 1.017 135 D HN 0.060 nan 8.370 nan 0.000 0.512 136 Y N 0.294 120.570 120.300 -0.041 0.000 2.497 136 Y HA 0.291 4.759 4.550 -0.136 0.000 0.334 136 Y C 1.877 177.758 175.900 -0.032 0.000 1.199 136 Y CA 0.219 58.301 58.100 -0.031 0.000 1.425 136 Y CB 0.972 39.416 38.460 -0.027 0.000 1.291 136 Y HN 0.231 nan 8.280 nan 0.000 0.562 137 S N -1.083 114.688 115.700 0.118 0.000 1.907 137 S HA 0.117 4.507 4.470 -0.135 0.000 0.234 137 S C 0.149 174.767 174.600 0.031 0.000 0.686 137 S CA 0.317 58.551 58.200 0.058 0.000 0.988 137 S CB -1.740 61.477 63.200 0.028 0.000 0.890 137 S HN 1.798 nan 8.310 nan 0.000 0.523 138 T N 0.000 114.568 114.554 0.023 0.000 3.816 138 T HA 0.000 4.269 4.350 -0.135 0.000 0.228 138 T CA 0.000 nan 62.100 nan 0.000 1.349 138 T CB 0.000 nan 68.868 nan 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658