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 3l4b_1_F DATA FIRST_RESID 8 DATA SEQUENCE KYIVIFGCGR LGSLIANLAS SSGHSVVVVD KNEYAFHRLN SEFSGFTVVG DATA SEQUENCE DAAEFETLKE CGMEKADMVF AFTNDDSTNF FISMNARYMF NVENVIARVY DATA SEQUENCE DPEKIKIFEE NGIKTICPAV LMIEKVKE 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.749 176.600 0.249 0.000 0.988 8 K CA 0.000 56.393 56.287 0.177 0.000 0.838 8 K CB 0.000 32.671 32.500 0.286 0.000 1.064 9 Y N 2.471 122.840 120.300 0.116 0.000 2.595 9 Y HA 0.563 5.114 4.550 0.002 0.000 0.336 9 Y C -0.224 175.745 175.900 0.115 0.000 0.996 9 Y CA -0.885 57.277 58.100 0.104 0.000 1.260 9 Y CB 0.454 38.961 38.460 0.079 0.000 1.108 9 Y HN 0.569 nan 8.280 nan 0.000 0.509 10 I N 5.617 126.191 120.570 0.006 0.000 2.365 10 I HA 0.294 4.465 4.170 0.002 0.000 0.291 10 I C -0.339 175.796 176.117 0.030 0.000 1.004 10 I CA -0.983 60.372 61.300 0.091 0.000 1.311 10 I CB 1.069 39.128 38.000 0.098 0.000 1.401 10 I HN 0.400 nan 8.210 nan 0.000 0.491 11 V N 6.358 126.366 119.914 0.157 0.000 2.334 11 V HA 0.402 4.524 4.120 0.002 0.000 0.281 11 V C 0.016 176.213 176.094 0.171 0.000 1.016 11 V CA -0.435 61.923 62.300 0.097 0.000 0.832 11 V CB 1.272 33.169 31.823 0.123 0.000 0.999 11 V HN 0.679 nan 8.190 nan 0.000 0.439 12 I N 4.885 125.492 120.570 0.061 0.000 2.321 12 I HA 0.494 4.665 4.170 0.002 0.000 0.291 12 I C -0.283 175.860 176.117 0.043 0.000 0.998 12 I CA -0.800 60.577 61.300 0.127 0.000 1.227 12 I CB 0.479 38.471 38.000 -0.013 0.000 1.368 12 I HN 0.485 nan 8.210 nan 0.000 0.466 13 F N 3.353 123.431 119.950 0.214 0.000 2.405 13 F HA 0.678 5.206 4.527 0.002 0.000 0.355 13 F C 1.046 176.964 175.800 0.197 0.000 1.121 13 F CA 0.043 58.161 58.000 0.196 0.000 1.112 13 F CB 1.343 40.462 39.000 0.198 0.000 1.126 13 F HN 0.877 nan 8.300 nan 0.000 0.481 14 G N 2.240 111.202 108.800 0.271 0.000 3.405 14 G HA2 -0.207 3.755 3.960 0.002 0.000 0.676 14 G HA3 -0.207 3.755 3.960 0.002 0.000 0.676 14 G C -0.408 174.555 174.900 0.104 0.000 1.039 14 G CA -0.847 44.359 45.100 0.177 0.000 0.855 14 G HN 0.947 nan 8.290 nan 0.000 0.443 15 C N 4.598 123.901 119.300 0.005 0.000 2.285 15 C HA 0.669 5.130 4.460 0.002 0.000 0.361 15 C C 1.720 176.673 174.990 -0.062 0.000 1.361 15 C CA 0.541 59.538 59.018 -0.035 0.000 1.775 15 C CB -1.922 25.771 27.740 -0.077 0.000 2.409 15 C HN 1.203 nan 8.230 nan 0.000 0.572 16 G N 0.881 109.672 108.800 -0.014 0.000 2.494 16 G HA2 0.288 4.250 3.960 0.002 0.000 0.270 16 G HA3 0.288 4.250 3.960 0.002 0.000 0.270 16 G C 0.876 175.769 174.900 -0.013 0.000 1.423 16 G CA -0.481 44.608 45.100 -0.019 0.000 1.055 16 G HN 0.565 nan 8.290 nan 0.000 0.536 17 R N -1.106 119.390 120.500 -0.007 0.000 2.132 17 R HA -0.203 4.138 4.340 0.002 0.000 0.233 17 R C 2.816 179.123 176.300 0.011 0.000 1.125 17 R CA 2.493 58.590 56.100 -0.006 0.000 0.914 17 R CB -1.376 28.922 30.300 -0.003 0.000 0.845 17 R HN 0.395 nan 8.270 nan 0.000 0.431 18 L N 0.448 121.705 121.223 0.056 0.000 2.072 18 L HA 0.122 4.463 4.340 0.002 0.000 0.205 18 L C 2.603 179.522 176.870 0.081 0.000 1.079 18 L CA 2.317 57.219 54.840 0.103 0.000 0.752 18 L CB -2.133 40.051 42.059 0.207 0.000 0.906 18 L HN 0.482 nan 8.230 nan 0.000 0.436 19 G N 0.514 109.387 108.800 0.122 0.000 2.628 19 G HA2 -0.381 3.580 3.960 0.002 0.000 0.217 19 G HA3 -0.381 3.580 3.960 0.002 0.000 0.217 19 G C 2.074 176.919 174.900 -0.092 0.000 1.240 19 G CA 2.497 47.627 45.100 0.051 0.000 0.792 19 G HN 1.029 nan 8.290 nan 0.000 0.593 20 S N -0.086 115.570 115.700 -0.073 0.000 2.419 20 S HA -0.119 4.352 4.470 0.002 0.000 0.235 20 S C 2.342 176.861 174.600 -0.136 0.000 1.019 20 S CA 1.625 59.756 58.200 -0.114 0.000 0.982 20 S CB -0.590 62.547 63.200 -0.105 0.000 0.789 20 S HN 0.179 nan 8.310 nan 0.000 0.490 21 L N 1.090 122.241 121.223 -0.119 0.000 2.042 21 L HA -0.071 4.270 4.340 0.002 0.000 0.210 21 L C 2.986 179.746 176.870 -0.184 0.000 1.076 21 L CA 1.536 56.303 54.840 -0.122 0.000 0.749 21 L CB -1.759 40.247 42.059 -0.088 0.000 0.893 21 L HN 0.633 nan 8.230 nan 0.000 0.432 22 I N -0.633 119.764 120.570 -0.288 0.000 2.179 22 I HA -0.205 3.966 4.170 0.002 0.000 0.242 22 I C 2.926 178.846 176.117 -0.328 0.000 1.088 22 I CA 1.110 62.142 61.300 -0.446 0.000 1.357 22 I CB -1.910 35.595 38.000 -0.824 0.000 1.051 22 I HN 0.540 nan 8.210 nan 0.000 0.409 23 A N 0.673 123.350 122.820 -0.238 0.000 1.908 23 A HA -0.250 4.071 4.320 0.002 0.000 0.218 23 A C 2.063 179.644 177.584 -0.006 0.000 1.181 23 A CA 2.117 54.093 52.037 -0.102 0.000 0.627 23 A CB -0.781 18.155 19.000 -0.107 0.000 0.818 23 A HN 0.631 nan 8.150 nan 0.000 0.445 24 N N -0.203 118.457 118.700 -0.067 0.000 2.171 24 N HA -0.098 4.643 4.740 0.002 0.000 0.184 24 N C 1.975 177.474 175.510 -0.019 0.000 1.021 24 N CA 1.791 54.833 53.050 -0.013 0.000 0.854 24 N CB -0.852 37.603 38.487 -0.055 0.000 0.994 24 N HN 0.438 nan 8.380 nan 0.000 0.426 25 L N 0.921 122.098 121.223 -0.077 0.000 2.131 25 L HA 0.152 4.493 4.340 0.002 0.000 0.210 25 L C 2.660 179.477 176.870 -0.089 0.000 1.092 25 L CA 2.262 57.052 54.840 -0.084 0.000 0.759 25 L CB -1.858 40.129 42.059 -0.120 0.000 0.903 25 L HN 0.309 nan 8.230 nan 0.000 0.435 26 A N -1.686 121.063 122.820 -0.118 0.000 1.872 26 A HA -0.121 4.200 4.320 0.002 0.000 0.214 26 A C 2.778 180.348 177.584 -0.024 0.000 1.187 26 A CA 1.883 53.839 52.037 -0.135 0.000 0.614 26 A CB -0.885 18.016 19.000 -0.165 0.000 0.826 26 A HN 0.648 nan 8.150 nan 0.000 0.442 27 S N 0.237 115.941 115.700 0.007 0.000 2.368 27 S HA -0.154 4.318 4.470 0.002 0.000 0.225 27 S C 2.294 176.882 174.600 -0.020 0.000 1.030 27 S CA 2.077 60.256 58.200 -0.035 0.000 0.999 27 S CB -0.518 62.710 63.200 0.046 0.000 0.844 27 S HN 0.839 nan 8.310 nan 0.000 0.459 28 S N 0.369 116.077 115.700 0.014 0.000 2.423 28 S HA 0.039 4.510 4.470 0.002 0.000 0.231 28 S C 1.654 176.264 174.600 0.017 0.000 1.014 28 S CA 1.131 59.335 58.200 0.007 0.000 0.965 28 S CB -0.506 62.697 63.200 0.006 0.000 0.785 28 S HN 0.405 nan 8.310 nan 0.000 0.495 29 S N 0.883 116.615 115.700 0.054 0.000 2.650 29 S HA 0.434 4.906 4.470 0.002 0.000 0.219 29 S C 1.309 176.003 174.600 0.157 0.000 0.960 29 S CA 0.304 58.580 58.200 0.125 0.000 0.925 29 S CB -0.334 62.965 63.200 0.166 0.000 0.775 29 S HN 1.069 nan 8.310 nan 0.000 0.525 30 G N 2.087 110.916 108.800 0.049 0.000 2.176 30 G HA2 -0.222 3.739 3.960 0.002 0.000 0.252 30 G HA3 -0.222 3.739 3.960 0.002 0.000 0.252 30 G C -0.172 174.650 174.900 -0.131 0.000 1.024 30 G CA -0.168 44.897 45.100 -0.058 0.000 0.755 30 G HN 0.615 nan 8.290 nan 0.000 0.507 31 H N -0.181 118.826 119.070 -0.105 0.000 2.472 31 H HA 0.485 5.042 4.556 0.002 0.000 0.335 31 H C 0.056 175.261 175.328 -0.205 0.000 1.136 31 H CA 0.064 56.045 56.048 -0.110 0.000 1.264 31 H CB 1.733 31.450 29.762 -0.076 0.000 1.486 31 H HN 0.148 nan 8.280 nan 0.000 0.517 32 S N 2.239 117.865 115.700 -0.122 0.000 2.448 32 S HA 0.213 4.684 4.470 0.002 0.000 0.279 32 S C -0.194 174.111 174.600 -0.493 0.000 1.195 32 S CA -0.756 57.252 58.200 -0.321 0.000 1.051 32 S CB -0.435 62.644 63.200 -0.201 0.000 0.948 32 S HN 0.309 nan 8.310 nan 0.000 0.493 33 V N 5.655 125.266 119.914 -0.506 0.000 2.630 33 V HA 0.598 4.720 4.120 0.002 0.000 0.305 33 V C -0.284 175.624 176.094 -0.309 0.000 1.046 33 V CA -0.732 61.354 62.300 -0.357 0.000 0.934 33 V CB 1.918 33.638 31.823 -0.172 0.000 1.003 33 V HN 0.597 nan 8.190 nan 0.000 0.451 34 V N 4.233 124.056 119.914 -0.152 0.000 2.443 34 V HA 0.414 4.535 4.120 0.002 0.000 0.293 34 V C -0.462 175.618 176.094 -0.023 0.000 1.021 34 V CA -0.519 61.777 62.300 -0.007 0.000 0.848 34 V CB 2.003 33.863 31.823 0.062 0.000 0.998 34 V HN 0.637 nan 8.190 nan 0.000 0.424 35 V N 5.899 125.835 119.914 0.036 0.000 2.347 35 V HA 0.458 4.579 4.120 0.002 0.000 0.280 35 V C -0.059 176.099 176.094 0.106 0.000 1.021 35 V CA -0.625 61.712 62.300 0.061 0.000 0.847 35 V CB 1.561 33.470 31.823 0.143 0.000 0.990 35 V HN 0.590 nan 8.190 nan 0.000 0.444 36 V N 4.035 123.925 119.914 -0.040 0.000 2.427 36 V HA 0.590 4.711 4.120 0.002 0.000 0.286 36 V C -0.245 175.941 176.094 0.154 0.000 1.034 36 V CA -0.292 62.006 62.300 -0.003 0.000 0.893 36 V CB 1.617 33.191 31.823 -0.415 0.000 0.982 36 V HN 0.939 nan 8.190 nan 0.000 0.452 37 D N 2.495 123.018 120.400 0.206 0.000 2.753 37 D HA 0.168 4.810 4.640 0.002 0.000 0.224 37 D C 0.629 176.929 176.300 0.000 0.000 1.213 37 D CA -0.575 53.428 54.000 0.005 0.000 0.833 37 D CB 3.024 43.609 40.800 -0.359 0.000 1.607 37 D HN 0.149 nan 8.370 nan 0.000 0.463 38 K N 1.866 122.266 120.400 -0.001 0.000 2.074 38 K HA -0.138 4.183 4.320 0.002 0.000 0.209 38 K C 0.728 177.311 176.600 -0.028 0.000 1.048 38 K CA 2.015 58.308 56.287 0.010 0.000 0.926 38 K CB -0.684 31.821 32.500 0.009 0.000 0.713 38 K HN 0.696 nan 8.250 nan 0.000 0.444 39 N N -2.391 116.241 118.700 -0.113 0.000 2.242 39 N HA 0.213 4.955 4.740 0.002 0.000 0.292 39 N C 0.309 175.661 175.510 -0.263 0.000 1.125 39 N CA -0.556 52.422 53.050 -0.120 0.000 0.783 39 N CB 1.738 40.173 38.487 -0.086 0.000 1.558 39 N HN 0.009 nan 8.380 nan 0.000 0.472 40 E N 0.639 120.768 120.200 -0.117 0.000 2.106 40 E HA -0.276 4.076 4.350 0.002 0.000 0.192 40 E C 1.579 178.107 176.600 -0.120 0.000 0.984 40 E CA 1.622 57.999 56.400 -0.038 0.000 0.806 40 E CB -0.307 29.503 29.700 0.184 0.000 0.750 40 E HN 0.718 nan 8.360 nan 0.000 0.458 41 Y N 0.048 120.289 120.300 -0.100 0.000 2.465 41 Y HA 0.037 4.589 4.550 0.002 0.000 0.289 41 Y C 2.242 178.059 175.900 -0.138 0.000 1.150 41 Y CA 1.275 59.329 58.100 -0.076 0.000 1.293 41 Y CB -1.001 37.426 38.460 -0.055 0.000 0.977 41 Y HN 0.368 nan 8.280 nan 0.000 0.556 42 A N -0.500 122.145 122.820 -0.292 0.000 1.969 42 A HA 0.047 4.368 4.320 0.002 0.000 0.218 42 A C 1.840 179.263 177.584 -0.269 0.000 1.169 42 A CA 1.350 53.195 52.037 -0.320 0.000 0.635 42 A CB -0.963 17.780 19.000 -0.429 0.000 0.810 42 A HN 0.702 nan 8.150 nan 0.000 0.445 43 F N 0.043 119.948 119.950 -0.074 0.000 2.641 43 F HA -0.006 4.521 4.527 0.001 0.000 0.298 43 F C 2.669 178.392 175.800 -0.129 0.000 1.146 43 F CA 0.749 58.677 58.000 -0.120 0.000 1.464 43 F CB -1.625 37.317 39.000 -0.097 0.000 1.101 43 F HN 0.566 nan 8.300 nan 0.000 0.585 44 H N -0.039 119.055 119.070 0.041 0.000 2.456 44 H HA 0.025 4.582 4.556 0.002 0.000 0.296 44 H C 2.296 177.602 175.328 -0.037 0.000 1.079 44 H CA 1.995 58.042 56.048 -0.001 0.000 1.322 44 H CB -0.799 28.955 29.762 -0.013 0.000 1.388 44 H HN 0.287 nan 8.280 nan 0.000 0.538 45 R N 0.272 120.739 120.500 -0.055 0.000 2.235 45 R HA 0.501 4.843 4.340 0.002 0.000 0.213 45 R C 1.811 178.044 176.300 -0.112 0.000 1.059 45 R CA 0.993 57.048 56.100 -0.074 0.000 0.997 45 R CB -1.563 28.691 30.300 -0.076 0.000 0.884 45 R HN 1.195 nan 8.270 nan 0.000 0.462 46 L N 2.655 123.781 121.223 -0.162 0.000 2.410 46 L HA 0.510 4.851 4.340 0.002 0.000 0.273 46 L C 0.555 177.302 176.870 -0.205 0.000 1.152 46 L CA -0.399 54.254 54.840 -0.313 0.000 0.855 46 L CB -0.391 41.273 42.059 -0.659 0.000 1.129 46 L HN 0.824 nan 8.230 nan 0.000 0.463 47 N N 1.844 120.454 118.700 -0.149 0.000 2.328 47 N HA 0.213 4.955 4.740 0.002 0.000 0.277 47 N C 0.986 176.488 175.510 -0.013 0.000 1.286 47 N CA 0.258 53.273 53.050 -0.059 0.000 0.949 47 N CB 0.208 38.676 38.487 -0.032 0.000 1.136 47 N HN 0.526 nan 8.380 nan 0.000 0.550 48 S N -0.651 115.053 115.700 0.007 0.000 2.344 48 S HA -0.143 4.329 4.470 0.002 0.000 0.217 48 S C 0.247 174.879 174.600 0.054 0.000 1.033 48 S CA 1.238 59.452 58.200 0.023 0.000 1.017 48 S CB -0.746 62.460 63.200 0.010 0.000 0.941 48 S HN 0.795 nan 8.310 nan 0.000 0.430 49 E N 1.408 121.637 120.200 0.049 0.000 1.795 49 E HA 0.150 4.502 4.350 0.002 0.000 0.261 49 E C -1.098 175.571 176.600 0.115 0.000 1.238 49 E CA 0.100 56.528 56.400 0.047 0.000 1.001 49 E CB -0.467 29.242 29.700 0.016 0.000 1.065 49 E HN 0.373 nan 8.360 nan 0.000 0.418 50 F N 1.776 121.674 119.950 -0.087 0.000 2.831 50 F HA 0.405 4.934 4.527 0.003 0.000 0.346 50 F C 0.631 176.338 175.800 -0.155 0.000 1.224 50 F CA -0.175 57.754 58.000 -0.119 0.000 1.048 50 F CB 1.343 40.277 39.000 -0.110 0.000 1.339 50 F HN 0.315 nan 8.300 nan 0.000 0.514 51 S N 3.519 118.839 115.700 -0.634 0.000 2.524 51 S HA 0.366 4.837 4.470 0.002 0.000 0.216 51 S C 1.171 175.228 174.600 -0.904 0.000 0.987 51 S CA 0.321 58.178 58.200 -0.571 0.000 0.909 51 S CB -0.411 62.547 63.200 -0.404 0.000 0.781 51 S HN 0.811 nan 8.310 nan 0.000 0.521 52 G N 0.398 108.302 108.800 -1.494 0.000 2.716 52 G HA2 0.455 4.416 3.960 0.002 0.000 0.251 52 G HA3 0.455 4.416 3.960 0.002 0.000 0.251 52 G C -0.340 174.008 174.900 -0.921 0.000 1.224 52 G CA -0.372 43.881 45.100 -1.412 0.000 0.891 52 G HN 0.254 nan 8.290 nan 0.000 0.561 53 F N -1.041 118.797 119.950 -0.186 0.000 2.432 53 F HA 0.592 5.120 4.527 0.001 0.000 0.329 53 F C 0.762 176.509 175.800 -0.088 0.000 1.076 53 F CA -0.903 57.039 58.000 -0.096 0.000 1.018 53 F CB 1.999 40.952 39.000 -0.079 0.000 1.201 53 F HN 0.468 nan 8.300 nan 0.000 0.489 54 T N -1.483 113.062 114.554 -0.014 0.000 2.840 54 T HA 0.742 5.094 4.350 0.002 0.000 0.287 54 T C -0.733 173.853 174.700 -0.190 0.000 0.991 54 T CA -0.845 61.066 62.100 -0.314 0.000 0.964 54 T CB 0.753 68.972 68.868 -1.080 0.000 0.954 54 T HN 0.857 nan 8.240 nan 0.000 0.438 55 V N 3.738 123.626 119.914 -0.043 0.000 2.350 55 V HA 0.708 4.829 4.120 0.002 0.000 0.276 55 V C 0.306 176.529 176.094 0.215 0.000 1.028 55 V CA -0.990 61.343 62.300 0.054 0.000 0.860 55 V CB 1.054 nan 31.823 nan 0.000 0.990 55 V HN 0.900 nan 8.190 nan 0.000 0.453 56 V N 5.058 125.108 119.914 0.226 0.000 2.530 56 V HA 0.898 5.020 4.120 0.002 0.000 0.282 56 V C 0.832 177.018 176.094 0.154 0.000 1.048 56 V CA 0.702 63.158 62.300 0.260 0.000 0.997 56 V CB 0.634 32.599 31.823 0.238 0.000 0.987 56 V HN 1.597 nan 8.190 nan 0.000 0.477 57 G N 3.372 112.256 108.800 0.139 0.000 2.340 57 G HA2 0.209 4.170 3.960 0.002 0.000 0.300 57 G HA3 0.209 4.170 3.960 0.002 0.000 0.300 57 G C -1.731 173.248 174.900 0.131 0.000 1.488 57 G CA -0.823 44.348 45.100 0.119 0.000 0.878 57 G HN 0.534 nan 8.290 nan 0.000 0.618 58 D N 0.674 121.144 120.400 0.117 0.000 2.325 58 D HA 0.475 5.116 4.640 0.002 0.000 0.251 58 D C 1.450 177.851 176.300 0.168 0.000 1.196 58 D CA 0.467 54.538 54.000 0.117 0.000 0.866 58 D CB 1.542 42.388 40.800 0.076 0.000 1.101 58 D HN 0.659 nan 8.370 nan 0.000 0.476 59 A N 3.663 126.612 122.820 0.215 0.000 2.172 59 A HA 0.006 4.327 4.320 0.002 0.000 0.216 59 A C 1.889 179.620 177.584 0.246 0.000 1.154 59 A CA 1.436 53.641 52.037 0.281 0.000 0.701 59 A CB -0.092 19.098 19.000 0.317 0.000 0.789 59 A HN 0.601 nan 8.150 nan 0.000 0.465 60 A N -0.411 122.480 122.820 0.117 0.000 2.072 60 A HA 0.103 4.424 4.320 0.002 0.000 0.216 60 A C 0.905 178.483 177.584 -0.010 0.000 1.156 60 A CA 0.083 52.056 52.037 -0.107 0.000 0.701 60 A CB -0.077 18.787 19.000 -0.226 0.000 0.816 60 A HN 0.576 nan 8.150 nan 0.000 0.458 61 E N -0.958 119.316 120.200 0.123 0.000 2.338 61 E HA 0.190 4.541 4.350 0.002 0.000 0.272 61 E C 0.190 176.987 176.600 0.329 0.000 1.029 61 E CA -0.505 56.007 56.400 0.187 0.000 0.872 61 E CB 0.584 30.368 29.700 0.140 0.000 1.015 61 E HN 0.401 nan 8.360 nan 0.000 0.417 62 F N 3.304 123.384 119.950 0.217 0.000 2.146 62 F HA -0.136 4.392 4.527 0.002 0.000 0.298 62 F C 1.906 177.835 175.800 0.215 0.000 1.096 62 F CA 1.398 59.548 58.000 0.251 0.000 1.275 62 F CB 0.212 39.341 39.000 0.214 0.000 1.008 62 F HN 0.489 nan 8.300 nan 0.000 0.480 63 E N -0.158 120.113 120.200 0.119 0.000 2.219 63 E HA -0.186 4.166 4.350 0.002 0.000 0.198 63 E C 2.111 178.705 176.600 -0.010 0.000 0.998 63 E CA 1.747 58.152 56.400 0.009 0.000 0.818 63 E CB -0.582 29.167 29.700 0.080 0.000 0.741 63 E HN 0.440 nan 8.360 nan 0.000 0.477 64 T N 1.205 115.793 114.554 0.057 0.000 2.851 64 T HA -0.028 4.323 4.350 0.002 0.000 0.262 64 T C 2.173 176.915 174.700 0.071 0.000 1.043 64 T CA 0.535 62.689 62.100 0.090 0.000 1.140 64 T CB -0.160 68.808 68.868 0.167 0.000 0.872 64 T HN 0.089 nan 8.240 nan 0.000 0.446 65 L N 1.141 122.393 121.223 0.049 0.000 2.083 65 L HA -0.091 4.250 4.340 0.002 0.000 0.209 65 L C 3.206 179.952 176.870 -0.206 0.000 1.083 65 L CA 1.650 56.472 54.840 -0.029 0.000 0.752 65 L CB -0.774 41.288 42.059 0.004 0.000 0.899 65 L HN 0.280 nan 8.230 nan 0.000 0.433 66 K N 0.424 120.711 120.400 -0.187 0.000 2.097 66 K HA -0.104 4.218 4.320 0.002 0.000 0.205 66 K C 2.136 178.715 176.600 -0.035 0.000 1.050 66 K CA 1.591 57.843 56.287 -0.057 0.000 0.938 66 K CB -1.484 30.908 32.500 -0.180 0.000 0.718 66 K HN 0.517 nan 8.250 nan 0.000 0.442 67 E N -0.182 119.991 120.200 -0.045 0.000 2.338 67 E HA -0.051 4.301 4.350 0.002 0.000 0.197 67 E C 2.020 178.601 176.600 -0.032 0.000 1.007 67 E CA 1.220 57.605 56.400 -0.026 0.000 0.849 67 E CB -1.280 28.417 29.700 -0.005 0.000 0.774 67 E HN 0.733 nan 8.360 nan 0.000 0.506 68 C N -0.660 118.614 119.300 -0.044 0.000 2.514 68 C HA 0.491 4.953 4.460 0.002 0.000 0.271 68 C C 2.053 177.038 174.990 -0.008 0.000 1.399 68 C CA 0.033 59.025 59.018 -0.043 0.000 1.765 68 C CB -0.621 27.072 27.740 -0.078 0.000 1.893 68 C HN 0.966 nan 8.230 nan 0.000 0.531 69 G N 1.355 110.127 108.800 -0.047 0.000 2.333 69 G HA2 -0.288 3.674 3.960 0.002 0.000 0.296 69 G HA3 -0.288 3.674 3.960 0.002 0.000 0.296 69 G C 0.465 175.332 174.900 -0.056 0.000 1.059 69 G CA 0.380 45.454 45.100 -0.044 0.000 1.050 69 G HN 0.531 nan 8.290 nan 0.000 0.508 70 M N -0.432 119.081 119.600 -0.145 0.000 2.460 70 M HA -0.012 4.469 4.480 0.002 0.000 0.263 70 M C 2.656 178.989 176.300 0.054 0.000 1.071 70 M CA 1.927 57.149 55.300 -0.130 0.000 1.096 70 M CB -0.607 31.687 32.600 -0.509 0.000 1.408 70 M HN 0.687 nan 8.290 nan 0.000 0.463 71 E N 1.533 121.835 120.200 0.171 0.000 2.085 71 E HA -0.211 4.141 4.350 0.002 0.000 0.194 71 E C 2.057 178.668 176.600 0.018 0.000 0.994 71 E CA 2.153 58.654 56.400 0.169 0.000 0.801 71 E CB -0.955 28.832 29.700 0.146 0.000 0.743 71 E HN 0.705 nan 8.360 nan 0.000 0.453 72 K N -0.374 119.962 120.400 -0.107 0.000 2.410 72 K HA 0.769 5.090 4.320 0.002 0.000 0.200 72 K C 0.981 177.444 176.600 -0.228 0.000 1.023 72 K CA 0.545 56.694 56.287 -0.230 0.000 1.149 72 K CB -0.360 31.885 32.500 -0.424 0.000 0.859 72 K HN 0.816 nan 8.250 nan 0.000 0.514 73 A N 0.862 123.658 122.820 -0.040 0.000 2.331 73 A HA 0.432 4.753 4.320 0.002 0.000 0.283 73 A C 0.294 177.956 177.584 0.131 0.000 1.142 73 A CA -0.285 51.849 52.037 0.160 0.000 0.812 73 A CB 0.436 19.556 19.000 0.200 0.000 1.074 73 A HN 0.356 nan 8.150 nan 0.000 0.497 74 D N 1.214 121.723 120.400 0.180 0.000 2.216 74 D HA 0.100 4.741 4.640 0.002 0.000 0.208 74 D C 0.003 176.350 176.300 0.078 0.000 0.960 74 D CA 1.321 55.392 54.000 0.118 0.000 0.861 74 D CB 0.214 41.099 40.800 0.142 0.000 0.985 74 D HN 0.572 nan 8.370 nan 0.000 0.493 75 M N 0.952 120.610 119.600 0.097 0.000 2.326 75 M HA 0.278 4.759 4.480 0.002 0.000 0.292 75 M C -1.418 174.905 176.300 0.039 0.000 1.081 75 M CA -0.530 54.769 55.300 -0.002 0.000 0.919 75 M CB 3.708 36.297 32.600 -0.018 0.000 1.634 75 M HN -0.399 nan 8.290 nan 0.000 0.451 76 V N 3.430 123.317 119.914 -0.044 0.000 2.409 76 V HA 0.482 4.604 4.120 0.002 0.000 0.291 76 V C -1.144 174.942 176.094 -0.014 0.000 1.020 76 V CA -0.457 61.902 62.300 0.099 0.000 0.848 76 V CB 1.544 33.449 31.823 0.137 0.000 0.990 76 V HN 0.606 nan 8.190 nan 0.000 0.430 77 F N 3.360 123.459 119.950 0.249 0.000 2.361 77 F HA 0.628 5.157 4.527 0.002 0.000 0.364 77 F C 0.752 176.831 175.800 0.465 0.000 1.120 77 F CA -0.477 57.700 58.000 0.296 0.000 1.102 77 F CB 1.432 40.476 39.000 0.073 0.000 1.183 77 F HN 0.541 nan 8.300 nan 0.000 0.476 78 A N 4.527 127.669 122.820 0.537 0.000 2.437 78 A HA 0.451 4.772 4.320 0.002 0.000 0.303 78 A C -0.600 177.276 177.584 0.486 0.000 1.324 78 A CA 0.055 52.337 52.037 0.408 0.000 0.983 78 A CB -0.570 18.555 19.000 0.208 0.000 1.142 78 A HN 0.730 nan 8.150 nan 0.000 0.541 79 F N 1.714 121.822 119.950 0.263 0.000 2.810 79 F HA 0.145 4.673 4.527 0.002 0.000 0.353 79 F C 1.390 177.274 175.800 0.139 0.000 1.227 79 F CA 0.109 58.221 58.000 0.187 0.000 1.210 79 F CB 0.658 39.760 39.000 0.170 0.000 1.039 79 F HN 0.600 nan 8.300 nan 0.000 0.509 80 T N -2.391 112.289 114.554 0.209 0.000 2.788 80 T HA 0.109 4.461 4.350 0.002 0.000 0.280 80 T C 1.288 176.018 174.700 0.050 0.000 0.984 80 T CA -0.351 61.830 62.100 0.136 0.000 0.972 80 T CB 0.818 69.770 68.868 0.140 0.000 1.039 80 T HN 0.261 nan 8.240 nan 0.000 0.530 81 N N -0.462 118.252 118.700 0.023 0.000 2.521 81 N HA 0.002 4.743 4.740 0.002 0.000 0.188 81 N C -0.127 175.370 175.510 -0.022 0.000 1.146 81 N CA 0.141 53.172 53.050 -0.032 0.000 0.893 81 N CB -0.215 38.238 38.487 -0.057 0.000 0.975 81 N HN 0.709 nan 8.380 nan 0.000 0.451 82 D N 0.239 120.657 120.400 0.031 0.000 2.256 82 D HA 0.114 4.755 4.640 0.002 0.000 0.240 82 D C -0.213 176.158 176.300 0.118 0.000 1.062 82 D CA -0.415 53.622 54.000 0.061 0.000 0.832 82 D CB 1.525 42.364 40.800 0.065 0.000 1.135 82 D HN -0.162 nan 8.370 nan 0.000 0.484 83 D N 1.726 122.212 120.400 0.143 0.000 2.084 83 D HA -0.137 4.504 4.640 0.002 0.000 0.194 83 D C 1.817 178.328 176.300 0.351 0.000 0.990 83 D CA 1.164 55.306 54.000 0.237 0.000 0.826 83 D CB 0.050 40.977 40.800 0.213 0.000 0.971 83 D HN 0.322 nan 8.370 nan 0.000 0.453 84 S N 0.105 115.952 115.700 0.244 0.000 2.370 84 S HA -0.141 4.330 4.470 0.002 0.000 0.226 84 S C 2.120 176.903 174.600 0.305 0.000 1.033 84 S CA 1.506 59.860 58.200 0.257 0.000 1.011 84 S CB -0.488 62.799 63.200 0.145 0.000 0.852 84 S HN 0.311 nan 8.310 nan 0.000 0.457 85 T N 2.890 117.573 114.554 0.215 0.000 2.643 85 T HA -0.091 4.260 4.350 0.002 0.000 0.264 85 T C 1.758 176.609 174.700 0.252 0.000 1.045 85 T CA 1.425 63.644 62.100 0.199 0.000 1.155 85 T CB -0.603 68.343 68.868 0.129 0.000 0.863 85 T HN 0.292 nan 8.240 nan 0.000 0.420 86 N N 0.862 119.716 118.700 0.255 0.000 2.094 86 N HA -0.078 4.663 4.740 0.002 0.000 0.191 86 N C 1.457 177.205 175.510 0.395 0.000 1.023 86 N CA 0.863 54.081 53.050 0.279 0.000 0.857 86 N CB -0.648 37.986 38.487 0.244 0.000 1.013 86 N HN 0.337 nan 8.380 nan 0.000 0.426 87 F N 0.663 120.808 119.950 0.325 0.000 2.069 87 F HA -0.144 4.384 4.527 0.002 0.000 0.298 87 F C 2.184 177.997 175.800 0.021 0.000 1.113 87 F CA 1.100 59.104 58.000 0.008 0.000 1.214 87 F CB -0.798 38.053 39.000 -0.248 0.000 0.978 87 F HN 0.029 nan 8.300 nan 0.000 0.474 88 F N 0.667 120.573 119.950 -0.073 0.000 2.134 88 F HA -0.183 4.345 4.527 0.003 0.000 0.299 88 F C 2.076 177.769 175.800 -0.178 0.000 1.097 88 F CA 1.841 59.741 58.000 -0.166 0.000 1.264 88 F CB -0.594 38.401 39.000 -0.008 0.000 1.001 88 F HN 0.008 nan 8.300 nan 0.000 0.479 89 I N -0.434 120.104 120.570 -0.053 0.000 2.127 89 I HA -0.366 3.805 4.170 0.002 0.000 0.241 89 I C 2.509 178.430 176.117 -0.326 0.000 1.075 89 I CA 1.691 62.809 61.300 -0.303 0.000 1.334 89 I CB -0.829 36.915 38.000 -0.428 0.000 1.040 89 I HN 0.060 nan 8.210 nan 0.000 0.405 90 S N 0.286 115.865 115.700 -0.202 0.000 2.368 90 S HA -0.151 4.321 4.470 0.002 0.000 0.225 90 S C 2.021 176.480 174.600 -0.234 0.000 1.030 90 S CA 1.269 59.378 58.200 -0.151 0.000 0.999 90 S CB -0.185 63.016 63.200 0.001 0.000 0.844 90 S HN 0.297 nan 8.310 nan 0.000 0.459 91 M N 2.055 121.417 119.600 -0.397 0.000 2.117 91 M HA -0.071 4.410 4.480 0.002 0.000 0.262 91 M C 1.836 178.049 176.300 -0.145 0.000 1.065 91 M CA 1.215 56.343 55.300 -0.288 0.000 1.114 91 M CB -1.671 30.598 32.600 -0.553 0.000 1.361 91 M HN 0.363 nan 8.290 nan 0.000 0.408 92 N N 0.385 118.911 118.700 -0.291 0.000 2.084 92 N HA -0.098 4.643 4.740 0.002 0.000 0.190 92 N C 1.756 177.365 175.510 0.164 0.000 1.030 92 N CA 1.573 54.588 53.050 -0.059 0.000 0.849 92 N CB -0.049 38.371 38.487 -0.111 0.000 1.012 92 N HN 0.325 nan 8.380 nan 0.000 0.423 93 A N 1.673 124.491 122.820 -0.004 0.000 1.865 93 A HA -0.207 4.114 4.320 0.002 0.000 0.217 93 A C 2.538 180.129 177.584 0.011 0.000 1.191 93 A CA 2.574 54.625 52.037 0.024 0.000 0.623 93 A CB -1.014 17.953 19.000 -0.055 0.000 0.826 93 A HN 0.449 nan 8.150 nan 0.000 0.444 94 R N -1.798 118.621 120.500 -0.135 0.000 2.062 94 R HA -0.045 4.297 4.340 0.002 0.000 0.229 94 R C 1.961 178.031 176.300 -0.383 0.000 1.128 94 R CA 1.836 57.732 56.100 -0.340 0.000 0.960 94 R CB -1.326 28.608 30.300 -0.610 0.000 0.855 94 R HN 0.733 nan 8.270 nan 0.000 0.432 95 Y N -2.103 118.174 120.300 -0.038 0.000 2.458 95 Y HA 0.377 4.928 4.550 0.002 0.000 0.254 95 Y C 1.932 177.800 175.900 -0.055 0.000 1.120 95 Y CA 0.765 58.833 58.100 -0.053 0.000 1.282 95 Y CB 0.678 39.084 38.460 -0.090 0.000 1.109 95 Y HN 0.201 nan 8.280 nan 0.000 0.526 96 M N -2.370 117.289 119.600 0.099 0.000 2.449 96 M HA 0.256 4.738 4.480 0.002 0.000 0.262 96 M C -0.042 176.102 176.300 -0.261 0.000 1.152 96 M CA 0.999 56.273 55.300 -0.044 0.000 1.104 96 M CB 0.425 33.039 32.600 0.024 0.000 1.416 96 M HN 0.098 nan 8.290 nan 0.000 0.519 97 F N 0.682 120.647 119.950 0.026 0.000 2.798 97 F HA 0.312 4.840 4.527 0.002 0.000 0.328 97 F C 0.517 176.311 175.800 -0.010 0.000 1.098 97 F CA -0.654 57.358 58.000 0.020 0.000 1.172 97 F CB -0.043 38.974 39.000 0.029 0.000 1.072 97 F HN 0.237 nan 8.300 nan 0.000 0.555 98 N N 0.820 119.578 118.700 0.096 0.000 2.700 98 N HA -0.233 4.508 4.740 0.002 0.000 0.265 98 N C -0.489 175.036 175.510 0.025 0.000 0.975 98 N CA 0.284 53.343 53.050 0.016 0.000 0.800 98 N CB -1.579 36.907 38.487 -0.002 0.000 0.908 98 N HN 0.242 nan 8.380 nan 0.000 0.551 99 V N 0.326 120.258 119.914 0.030 0.000 2.508 99 V HA 0.338 4.460 4.120 0.002 0.000 0.281 99 V C 1.985 178.063 176.094 -0.027 0.000 1.041 99 V CA 0.917 63.228 62.300 0.018 0.000 1.016 99 V CB 0.845 32.686 31.823 0.029 0.000 0.984 99 V HN 0.676 nan 8.190 nan 0.000 0.478 100 E N 5.210 125.401 120.200 -0.015 0.000 2.047 100 E HA -0.107 4.244 4.350 0.002 0.000 0.191 100 E C 0.909 177.484 176.600 -0.041 0.000 0.987 100 E CA 1.382 57.766 56.400 -0.027 0.000 0.799 100 E CB -0.172 29.523 29.700 -0.008 0.000 0.752 100 E HN 0.720 nan 8.360 nan 0.000 0.449 101 N N -0.168 118.507 118.700 -0.042 0.000 2.469 101 N HA 0.408 5.149 4.740 0.002 0.000 0.253 101 N C -1.637 173.805 175.510 -0.114 0.000 0.970 101 N CA -0.208 52.797 53.050 -0.074 0.000 0.940 101 N CB 1.624 40.064 38.487 -0.077 0.000 1.128 101 N HN 0.241 nan 8.380 nan 0.000 0.503 102 V N 4.060 123.909 119.914 -0.107 0.000 2.444 102 V HA 0.558 4.680 4.120 0.002 0.000 0.294 102 V C -0.792 175.247 176.094 -0.092 0.000 1.022 102 V CA -0.486 61.749 62.300 -0.110 0.000 0.850 102 V CB 1.190 32.976 31.823 -0.062 0.000 0.992 102 V HN 0.308 nan 8.190 nan 0.000 0.426 103 I N 5.769 126.234 120.570 -0.175 0.000 2.378 103 I HA 0.880 5.051 4.170 0.002 0.000 0.291 103 I C 0.556 176.787 176.117 0.191 0.000 0.992 103 I CA -0.301 60.976 61.300 -0.038 0.000 1.154 103 I CB 0.978 38.870 38.000 -0.180 0.000 1.315 103 I HN 1.057 nan 8.210 nan 0.000 0.448 104 A N 4.645 127.562 122.820 0.162 0.000 2.342 104 A HA 0.765 5.087 4.320 0.002 0.000 0.323 104 A C 0.072 177.541 177.584 -0.191 0.000 1.125 104 A CA -0.841 51.244 52.037 0.080 0.000 0.785 104 A CB 0.853 19.927 19.000 0.123 0.000 1.221 104 A HN 0.934 nan 8.150 nan 0.000 0.463 105 R N 2.468 122.667 120.500 -0.501 0.000 2.242 105 R HA 0.466 4.807 4.340 0.002 0.000 0.334 105 R C -1.584 174.469 176.300 -0.412 0.000 1.071 105 R CA -0.001 55.650 56.100 -0.748 0.000 0.922 105 R CB 0.227 29.677 30.300 -1.417 0.000 1.023 105 R HN 0.395 nan 8.270 nan 0.000 0.458 106 V N 6.782 126.480 119.914 -0.360 0.000 2.378 106 V HA 0.109 4.230 4.120 0.002 0.000 0.288 106 V C 0.097 176.121 176.094 -0.117 0.000 1.016 106 V CA -0.719 61.390 62.300 -0.319 0.000 0.840 106 V CB 0.968 32.444 31.823 -0.577 0.000 0.994 106 V HN 0.807 nan 8.190 nan 0.000 0.431 107 Y N 3.194 123.406 120.300 -0.148 0.000 2.177 107 Y HA 0.089 4.641 4.550 0.003 0.000 0.291 107 Y C 1.393 177.251 175.900 -0.069 0.000 1.117 107 Y CA 1.151 59.194 58.100 -0.094 0.000 1.114 107 Y CB 0.201 38.624 38.460 -0.062 0.000 1.017 107 Y HN 0.642 nan 8.280 nan 0.000 0.505 108 D N 1.544 121.855 120.400 -0.149 0.000 2.346 108 D HA 0.053 4.694 4.640 0.002 0.000 0.260 108 D C -1.977 174.229 176.300 -0.157 0.000 1.252 108 D CA -1.746 52.123 54.000 -0.218 0.000 0.895 108 D CB 1.398 42.161 40.800 -0.061 0.000 1.097 108 D HN 0.156 nan 8.370 nan 0.000 0.489 109 P HA -0.099 nan 4.420 nan 0.000 0.220 109 P C 1.035 178.292 177.300 -0.072 0.000 1.148 109 P CA 1.323 64.349 63.100 -0.123 0.000 0.803 109 P CB 0.202 31.828 31.700 -0.123 0.000 0.782 110 E N 0.942 121.104 120.200 -0.064 0.000 2.268 110 E HA -0.187 4.164 4.350 0.002 0.000 0.195 110 E C 1.756 178.353 176.600 -0.004 0.000 0.995 110 E CA 1.215 57.596 56.400 -0.032 0.000 0.836 110 E CB -1.186 28.494 29.700 -0.034 0.000 0.763 110 E HN 0.409 nan 8.360 nan 0.000 0.491 111 K N -0.195 120.210 120.400 0.008 0.000 2.305 111 K HA 0.064 4.385 4.320 0.002 0.000 0.199 111 K C 2.256 178.960 176.600 0.174 0.000 1.047 111 K CA 0.887 57.226 56.287 0.085 0.000 0.976 111 K CB -0.153 32.427 32.500 0.133 0.000 0.765 111 K HN 0.357 nan 8.250 nan 0.000 0.474 112 I N 2.274 122.872 120.570 0.046 0.000 2.145 112 I HA -0.326 3.845 4.170 0.002 0.000 0.244 112 I C 2.990 179.195 176.117 0.147 0.000 1.075 112 I CA 2.286 63.601 61.300 0.025 0.000 1.332 112 I CB -1.816 36.160 38.000 -0.039 0.000 1.033 112 I HN 0.489 nan 8.210 nan 0.000 0.410 113 K N -0.070 120.392 120.400 0.103 0.000 2.020 113 K HA -0.245 4.076 4.320 0.002 0.000 0.212 113 K C 2.369 179.050 176.600 0.134 0.000 1.050 113 K CA 2.013 58.357 56.287 0.096 0.000 0.929 113 K CB -1.657 30.873 32.500 0.050 0.000 0.714 113 K HN 0.447 nan 8.250 nan 0.000 0.443 114 I N -0.082 120.563 120.570 0.125 0.000 2.756 114 I HA 0.024 4.195 4.170 0.002 0.000 0.262 114 I C 2.158 178.351 176.117 0.127 0.000 1.225 114 I CA 0.748 62.079 61.300 0.052 0.000 1.472 114 I CB -1.173 36.750 38.000 -0.128 0.000 1.094 114 I HN 0.509 nan 8.210 nan 0.000 0.454 115 F N 0.935 120.954 119.950 0.116 0.000 2.098 115 F HA -0.063 4.465 4.527 0.002 0.000 0.294 115 F C 2.447 178.341 175.800 0.156 0.000 1.107 115 F CA 1.958 60.090 58.000 0.221 0.000 1.234 115 F CB -0.811 38.291 39.000 0.171 0.000 1.002 115 F HN 0.086 nan 8.300 nan 0.000 0.472 116 E N 0.150 120.534 120.200 0.307 0.000 2.204 116 E HA -0.163 4.189 4.350 0.002 0.000 0.195 116 E C 2.199 178.885 176.600 0.144 0.000 0.990 116 E CA 1.331 57.840 56.400 0.181 0.000 0.821 116 E CB -0.257 29.519 29.700 0.126 0.000 0.750 116 E HN 0.490 nan 8.360 nan 0.000 0.477 117 E N 0.590 120.877 120.200 0.144 0.000 2.418 117 E HA -0.072 4.279 4.350 0.002 0.000 0.197 117 E C 1.202 177.886 176.600 0.140 0.000 1.026 117 E CA 0.936 57.404 56.400 0.114 0.000 0.862 117 E CB -0.430 29.323 29.700 0.087 0.000 0.799 117 E HN 0.142 nan 8.360 nan 0.000 0.518 118 N N -0.652 118.158 118.700 0.185 0.000 2.187 118 N HA 0.213 4.954 4.740 0.002 0.000 0.212 118 N C 0.860 176.464 175.510 0.157 0.000 1.152 118 N CA 0.649 53.842 53.050 0.239 0.000 0.872 118 N CB 1.308 39.972 38.487 0.295 0.000 1.025 118 N HN 0.482 nan 8.380 nan 0.000 0.514 119 G N 0.938 109.809 108.800 0.118 0.000 2.272 119 G HA2 -0.265 3.696 3.960 0.002 0.000 0.280 119 G HA3 -0.265 3.696 3.960 0.002 0.000 0.280 119 G C 0.062 174.991 174.900 0.048 0.000 1.067 119 G CA 0.467 45.603 45.100 0.060 0.000 0.902 119 G HN 0.358 nan 8.290 nan 0.000 0.500 120 I N -0.189 120.457 120.570 0.127 0.000 2.359 120 I HA 0.787 4.958 4.170 0.002 0.000 0.284 120 I C 0.812 177.025 176.117 0.160 0.000 1.018 120 I CA -0.886 60.508 61.300 0.156 0.000 1.173 120 I CB 0.707 38.887 38.000 0.299 0.000 1.326 120 I HN 0.358 nan 8.210 nan 0.000 0.462 121 K N 3.311 123.761 120.400 0.083 0.000 2.527 121 K HA 0.486 4.808 4.320 0.002 0.000 0.278 121 K C 0.707 177.346 176.600 0.065 0.000 0.981 121 K CA 0.437 56.763 56.287 0.064 0.000 1.009 121 K CB 0.614 33.134 32.500 0.034 0.000 0.895 121 K HN 1.289 nan 8.250 nan 0.000 0.493 122 T N -2.386 112.188 114.554 0.032 0.000 2.861 122 T HA 0.575 4.926 4.350 0.002 0.000 0.287 122 T C -0.331 174.364 174.700 -0.009 0.000 1.003 122 T CA -0.773 61.301 62.100 -0.043 0.000 0.977 122 T CB 0.967 69.747 68.868 -0.147 0.000 0.996 122 T HN 0.286 nan 8.240 nan 0.000 0.448 123 I N 2.164 122.727 120.570 -0.010 0.000 2.359 123 I HA 0.474 4.645 4.170 0.002 0.000 0.284 123 I C 0.439 176.515 176.117 -0.069 0.000 1.018 123 I CA -1.202 60.116 61.300 0.030 0.000 1.173 123 I CB 0.136 38.257 38.000 0.202 0.000 1.326 123 I HN 1.148 nan 8.210 nan 0.000 0.462 124 C N 9.668 128.936 119.300 -0.054 0.000 2.298 124 C HA 0.578 5.040 4.460 0.002 0.000 0.323 124 C C -0.527 174.446 174.990 -0.029 0.000 1.284 124 C CA -1.733 57.241 59.018 -0.073 0.000 1.577 124 C CB 1.367 29.050 27.740 -0.095 0.000 2.249 124 C HN 0.736 nan 8.230 nan 0.000 0.497 125 P HA -0.089 nan 4.420 nan 0.000 0.216 125 P C 1.421 178.724 177.300 0.005 0.000 1.153 125 P CA 2.441 65.557 63.100 0.027 0.000 0.848 125 P CB 0.063 31.812 31.700 0.082 0.000 0.787 126 A N 0.048 122.846 122.820 -0.036 0.000 1.902 126 A HA -0.122 4.199 4.320 0.002 0.000 0.217 126 A C 2.496 180.051 177.584 -0.048 0.000 1.181 126 A CA 1.925 53.922 52.037 -0.066 0.000 0.623 126 A CB -1.689 17.219 19.000 -0.153 0.000 0.818 126 A HN 0.073 nan 8.150 nan 0.000 0.443 127 V N -0.311 119.575 119.914 -0.048 0.000 2.427 127 V HA -0.190 3.931 4.120 0.002 0.000 0.248 127 V C 2.421 178.507 176.094 -0.013 0.000 1.051 127 V CA 1.591 63.871 62.300 -0.032 0.000 1.048 127 V CB -0.661 31.142 31.823 -0.034 0.000 0.666 127 V HN 0.457 nan 8.190 nan 0.000 0.456 128 L N -1.112 120.108 121.223 -0.005 0.000 2.156 128 L HA -0.049 4.293 4.340 0.002 0.000 0.208 128 L C 2.296 179.170 176.870 0.007 0.000 1.095 128 L CA 1.768 56.613 54.840 0.008 0.000 0.770 128 L CB -0.885 41.187 42.059 0.021 0.000 0.914 128 L HN 0.248 nan 8.230 nan 0.000 0.439 129 M N -0.979 118.623 119.600 0.003 0.000 2.156 129 M HA -0.054 4.427 4.480 0.002 0.000 0.264 129 M C 2.694 178.993 176.300 -0.001 0.000 1.067 129 M CA 1.629 56.931 55.300 0.004 0.000 1.131 129 M CB -1.268 31.335 32.600 0.005 0.000 1.368 129 M HN 0.256 nan 8.290 nan 0.000 0.416 130 I N 0.293 120.858 120.570 -0.008 0.000 2.381 130 I HA -0.276 3.895 4.170 0.002 0.000 0.255 130 I C 2.103 178.218 176.117 -0.004 0.000 1.140 130 I CA 2.240 63.535 61.300 -0.009 0.000 1.404 130 I CB -1.427 36.564 38.000 -0.015 0.000 1.075 130 I HN 0.422 nan 8.210 nan 0.000 0.433 131 E N 0.265 120.464 120.200 -0.001 0.000 2.017 131 E HA -0.197 4.155 4.350 0.002 0.000 0.193 131 E C 2.490 179.092 176.600 0.003 0.000 0.997 131 E CA 1.696 58.097 56.400 0.002 0.000 0.804 131 E CB -0.274 29.429 29.700 0.005 0.000 0.757 131 E HN 0.668 nan 8.360 nan 0.000 0.448 132 K N 0.133 120.536 120.400 0.004 0.000 2.097 132 K HA -0.028 4.294 4.320 0.002 0.000 0.205 132 K C 2.299 178.901 176.600 0.003 0.000 1.050 132 K CA 0.954 57.244 56.287 0.005 0.000 0.938 132 K CB -1.175 31.329 32.500 0.007 0.000 0.718 132 K HN 0.338 nan 8.250 nan 0.000 0.442 133 V N 1.268 121.183 119.914 0.002 0.000 2.913 133 V HA -0.117 4.004 4.120 0.002 0.000 0.260 133 V C 2.448 178.542 176.094 -0.000 0.000 1.098 133 V CA 2.617 64.917 62.300 0.001 0.000 1.121 133 V CB -1.657 30.165 31.823 -0.001 0.000 0.714 133 V HN 0.463 nan 8.190 nan 0.000 0.487 134 K N 0.368 120.768 120.400 0.000 0.000 2.097 134 K HA -0.049 4.273 4.320 0.002 0.000 0.205 134 K C 1.244 177.844 176.600 0.001 0.000 1.050 134 K CA 1.071 57.358 56.287 -0.000 0.000 0.938 134 K CB -0.429 nan 32.500 nan 0.000 0.718 134 K HN 0.835 nan 8.250 nan 0.000 0.442 135 E N 0.000 120.201 120.200 0.002 0.000 2.725 135 E HA 0.000 4.351 4.350 0.002 0.000 0.291 135 E CA 0.000 56.401 56.400 0.002 0.000 0.976 135 E CB 0.000 29.702 29.700 0.003 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440