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 3d7j_1_F DATA FIRST_RESID -2 DATA SEQUENCE GSHXFSITVR DHIXIAHSFR GDVFGPAQRL HGATFLVDAT FRREQLDEDN DATA SEQUENCE IVVDIGLATQ ELGAVVGALN YRNLDNEPDF AGVNTSTEFL AKVIADRLAE DATA SEQUENCE RVHKGALGEG ARGLAGLTVT LHESHVAWAS YERAL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.843 174.900 -0.095 0.000 0.946 -2 G CA 0.000 45.051 45.100 -0.081 0.000 0.502 -1 S N -0.027 115.574 115.700 -0.165 0.000 2.388 -1 S HA 0.216 4.686 4.470 -0.000 0.000 0.223 -1 S C 0.716 175.262 174.600 -0.089 0.000 1.034 -1 S CA 1.531 59.648 58.200 -0.138 0.000 0.963 -1 S CB -0.376 62.724 63.200 -0.167 0.000 0.827 -1 S HN 0.895 nan 8.310 nan 0.000 0.481 3 S N 1.503 117.363 115.700 0.267 0.000 2.556 3 S HA 0.904 5.374 4.470 -0.000 0.000 0.271 3 S C -1.507 173.199 174.600 0.177 0.000 1.135 3 S CA -0.742 57.572 58.200 0.189 0.000 0.858 3 S CB 2.456 65.726 63.200 0.118 0.000 1.114 3 S HN 0.635 nan 8.310 nan 0.000 0.468 4 I N -1.179 119.503 120.570 0.186 0.000 2.730 4 I HA 0.874 5.044 4.170 -0.000 0.000 0.298 4 I C -0.751 175.490 176.117 0.206 0.000 1.089 4 I CA -0.315 61.087 61.300 0.170 0.000 1.041 4 I CB 2.154 40.239 38.000 0.142 0.000 1.235 4 I HN 0.444 nan 8.210 nan 0.000 0.423 5 T N 4.677 119.320 114.554 0.147 0.000 2.861 5 T HA 0.750 5.100 4.350 -0.000 0.000 0.287 5 T C -0.626 174.149 174.700 0.126 0.000 1.003 5 T CA -0.622 61.552 62.100 0.124 0.000 0.977 5 T CB 1.773 70.679 68.868 0.063 0.000 0.996 5 T HN 0.852 nan 8.240 nan 0.000 0.448 6 V N 0.999 121.002 119.914 0.148 0.000 2.823 6 V HA 0.808 4.928 4.120 -0.000 0.000 0.312 6 V C -0.549 175.603 176.094 0.096 0.000 1.072 6 V CA -1.336 61.037 62.300 0.123 0.000 0.937 6 V CB 1.948 33.863 31.823 0.155 0.000 1.013 6 V HN 0.883 nan 8.190 nan 0.000 0.430 7 R N 2.083 122.627 120.500 0.073 0.000 2.445 7 R HA 0.624 4.964 4.340 -0.000 0.000 0.308 7 R C -1.213 175.139 176.300 0.087 0.000 0.961 7 R CA -0.312 55.829 56.100 0.067 0.000 0.862 7 R CB 1.643 31.959 30.300 0.028 0.000 1.144 7 R HN 1.019 nan 8.270 nan 0.000 0.447 8 D N 0.799 121.265 120.400 0.109 0.000 2.727 8 D HA 0.379 5.019 4.640 -0.000 0.000 0.264 8 D C -1.342 175.085 176.300 0.212 0.000 1.101 8 D CA -0.052 54.032 54.000 0.140 0.000 1.122 8 D CB 1.565 42.420 40.800 0.092 0.000 1.390 8 D HN 0.745 nan 8.370 nan 0.000 0.606 9 H N -1.351 117.741 119.070 0.036 0.000 3.042 9 H HA 0.532 5.088 4.556 -0.000 0.000 0.346 9 H C -1.032 174.298 175.328 0.002 0.000 1.294 9 H CA -0.743 55.327 56.048 0.037 0.000 1.141 9 H CB 0.668 30.441 29.762 0.019 0.000 1.872 9 H HN 0.480 nan 8.280 nan 0.000 0.541 13 A N 1.677 124.373 122.820 -0.206 0.000 2.337 13 A HA 1.034 5.354 4.320 -0.000 0.000 0.331 13 A C -0.705 176.759 177.584 -0.200 0.000 1.137 13 A CA 0.051 51.962 52.037 -0.209 0.000 0.807 13 A CB 0.593 19.529 19.000 -0.108 0.000 1.250 13 A HN 1.421 nan 8.150 nan 0.000 0.468 14 H N -1.423 117.396 119.070 -0.417 0.000 2.917 14 H HA 0.748 5.304 4.556 -0.000 0.000 0.299 14 H C -0.848 174.070 175.328 -0.683 0.000 1.418 14 H CA -0.444 55.327 56.048 -0.463 0.000 1.138 14 H CB 1.127 30.637 29.762 -0.420 0.000 1.830 14 H HN 0.933 nan 8.280 nan 0.000 0.514 15 S N 0.424 115.779 115.700 -0.575 0.000 2.627 15 S HA 0.672 5.142 4.470 -0.000 0.000 0.283 15 S C -1.460 172.672 174.600 -0.780 0.000 1.127 15 S CA -0.910 56.916 58.200 -0.623 0.000 0.863 15 S CB 1.775 64.835 63.200 -0.232 0.000 1.121 15 S HN 0.456 nan 8.310 nan 0.000 0.479 16 F N 0.481 120.239 119.950 -0.320 0.000 2.507 16 F HA 0.638 5.165 4.527 -0.000 0.000 0.327 16 F C 0.679 176.284 175.800 -0.324 0.000 1.068 16 F CA -1.119 56.541 58.000 -0.566 0.000 0.965 16 F CB 1.758 39.968 39.000 -1.317 0.000 1.192 16 F HN 0.561 nan 8.300 nan 0.000 0.476 17 R N 1.399 121.865 120.500 -0.056 0.000 2.295 17 R HA 0.684 5.024 4.340 -0.000 0.000 0.324 17 R C -0.728 175.717 176.300 0.241 0.000 0.968 17 R CA -0.305 55.835 56.100 0.067 0.000 0.837 17 R CB 1.115 31.435 30.300 0.035 0.000 1.133 17 R HN 0.943 nan 8.270 nan 0.000 0.450 18 G N 3.566 112.534 108.800 0.281 0.000 2.521 18 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.589 18 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.589 18 G C -0.171 174.887 174.900 0.264 0.000 1.501 18 G CA -0.227 45.046 45.100 0.288 0.000 0.887 18 G HN 0.772 nan 8.290 nan 0.000 0.654 19 D N 0.648 121.112 120.400 0.107 0.000 2.310 19 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 19 D C 2.176 178.475 176.300 -0.002 0.000 0.965 19 D CA 1.391 55.428 54.000 0.061 0.000 0.879 19 D CB 0.333 41.147 40.800 0.024 0.000 0.921 19 D HN 0.824 nan 8.370 nan 0.000 0.510 20 V N -0.643 119.201 119.914 -0.116 0.000 2.568 20 V HA -0.189 3.931 4.120 -0.000 0.000 0.253 20 V C 1.367 177.254 176.094 -0.344 0.000 1.072 20 V CA 1.429 63.547 62.300 -0.304 0.000 1.084 20 V CB -0.646 30.883 31.823 -0.489 0.000 0.676 20 V HN 0.189 nan 8.190 nan 0.000 0.469 21 F N 0.740 120.685 119.950 -0.008 0.000 2.710 21 F HA 0.410 4.937 4.527 -0.000 0.000 0.298 21 F C 1.912 177.731 175.800 0.031 0.000 1.137 21 F CA 0.626 58.639 58.000 0.021 0.000 1.444 21 F CB -0.840 38.223 39.000 0.104 0.000 1.111 21 F HN 0.344 nan 8.300 nan 0.000 0.580 22 G N 1.934 110.822 108.800 0.146 0.000 2.660 22 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.321 22 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.321 22 G C -1.058 173.896 174.900 0.090 0.000 1.246 22 G CA 0.434 45.585 45.100 0.085 0.000 1.000 22 G HN 0.226 nan 8.290 nan 0.000 0.550 23 P HA 0.117 nan 4.420 nan 0.000 0.223 23 P C 1.600 178.885 177.300 -0.024 0.000 1.151 23 P CA 2.258 65.365 63.100 0.011 0.000 0.787 23 P CB -0.336 31.354 31.700 -0.016 0.000 0.788 24 A N -0.055 122.768 122.820 0.005 0.000 2.239 24 A HA -0.108 4.212 4.320 -0.000 0.000 0.209 24 A C 2.166 179.833 177.584 0.138 0.000 1.171 24 A CA 0.638 52.648 52.037 -0.046 0.000 0.768 24 A CB -1.002 18.127 19.000 0.214 0.000 0.790 24 A HN 0.208 nan 8.150 nan 0.000 0.478 25 Q N -0.059 119.826 119.800 0.142 0.000 2.291 25 Q HA -0.043 4.297 4.340 -0.000 0.000 0.205 25 Q C 0.475 176.502 176.000 0.045 0.000 0.970 25 Q CA 0.459 56.320 55.803 0.096 0.000 0.876 25 Q CB 0.023 28.829 28.738 0.114 0.000 0.935 25 Q HN 0.604 nan 8.270 nan 0.000 0.455 26 R N 0.780 121.315 120.500 0.059 0.000 2.582 26 R HA 0.169 4.509 4.340 -0.000 0.000 0.271 26 R C -0.275 176.090 176.300 0.108 0.000 1.078 26 R CA -0.621 55.514 56.100 0.059 0.000 1.127 26 R CB 0.409 30.738 30.300 0.049 0.000 1.038 26 R HN 0.022 nan 8.270 nan 0.000 0.500 27 L N 4.363 125.613 121.223 0.046 0.000 2.477 27 L HA 0.031 4.371 4.340 -0.000 0.000 0.272 27 L C 0.183 177.101 176.870 0.079 0.000 1.157 27 L CA 0.869 55.713 54.840 0.005 0.000 0.889 27 L CB -0.191 41.855 42.059 -0.023 0.000 1.158 27 L HN 0.674 nan 8.230 nan 0.000 0.473 28 H N 2.918 121.957 119.070 -0.052 0.000 3.448 28 H HA 0.921 5.477 4.556 -0.000 0.000 0.311 28 H C -0.588 174.736 175.328 -0.007 0.000 1.666 28 H CA -0.579 55.456 56.048 -0.022 0.000 1.221 28 H CB 1.213 30.968 29.762 -0.012 0.000 1.749 28 H HN 0.592 nan 8.280 nan 0.000 0.659 29 G N -0.953 107.815 108.800 -0.054 0.000 2.663 29 G HA2 0.660 4.620 3.960 -0.000 0.000 0.299 29 G HA3 0.660 4.620 3.960 -0.000 0.000 0.299 29 G C -1.833 172.988 174.900 -0.131 0.000 1.372 29 G CA -0.343 44.647 45.100 -0.182 0.000 0.781 29 G HN 0.905 nan 8.290 nan 0.000 0.491 30 A N -0.947 121.672 122.820 -0.335 0.000 2.604 30 A HA 0.792 5.112 4.320 -0.000 0.000 0.295 30 A C -0.665 176.600 177.584 -0.530 0.000 1.067 30 A CA -0.446 51.310 52.037 -0.469 0.000 0.683 30 A CB 1.435 19.913 19.000 -0.869 0.000 1.281 30 A HN 0.950 nan 8.150 nan 0.000 0.407 31 T N 1.926 116.260 114.554 -0.366 0.000 2.749 31 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 31 T C -1.098 173.467 174.700 -0.225 0.000 0.970 31 T CA 0.324 62.287 62.100 -0.227 0.000 0.980 31 T CB -0.235 68.602 68.868 -0.053 0.000 0.924 31 T HN 0.302 nan 8.240 nan 0.000 0.456 32 F N 3.121 123.110 119.950 0.065 0.000 2.411 32 F HA 0.440 4.967 4.527 -0.000 0.000 0.352 32 F C 0.344 176.224 175.800 0.133 0.000 1.123 32 F CA -1.484 56.576 58.000 0.100 0.000 1.044 32 F CB 0.694 39.729 39.000 0.058 0.000 1.135 32 F HN 0.282 nan 8.300 nan 0.000 0.461 33 L N 4.402 125.833 121.223 0.347 0.000 2.367 33 L HA 0.380 4.720 4.340 -0.000 0.000 0.275 33 L C -0.369 176.680 176.870 0.298 0.000 1.129 33 L CA -0.578 54.417 54.840 0.258 0.000 0.839 33 L CB 0.500 42.621 42.059 0.104 0.000 1.133 33 L HN 0.259 nan 8.230 nan 0.000 0.453 34 V N 2.562 122.602 119.914 0.210 0.000 2.350 34 V HA 0.279 4.399 4.120 -0.000 0.000 0.285 34 V C -0.644 175.521 176.094 0.118 0.000 1.014 34 V CA -0.671 61.718 62.300 0.147 0.000 0.831 34 V CB 1.629 33.510 31.823 0.097 0.000 1.000 34 V HN 0.604 nan 8.190 nan 0.000 0.433 35 D N 4.307 124.775 120.400 0.113 0.000 2.349 35 D HA 0.637 5.277 4.640 -0.000 0.000 0.232 35 D C -0.026 176.277 176.300 0.005 0.000 1.071 35 D CA 0.030 54.076 54.000 0.077 0.000 0.832 35 D CB 2.128 42.998 40.800 0.117 0.000 1.086 35 D HN 0.668 nan 8.370 nan 0.000 0.504 36 A N 2.274 125.078 122.820 -0.026 0.000 2.271 36 A HA 0.587 4.907 4.320 -0.000 0.000 0.317 36 A C 0.019 177.425 177.584 -0.296 0.000 1.245 36 A CA -0.532 51.381 52.037 -0.206 0.000 0.857 36 A CB 0.654 19.532 19.000 -0.204 0.000 1.175 36 A HN 0.350 nan 8.150 nan 0.000 0.512 37 T N 2.876 117.199 114.554 -0.384 0.000 2.771 37 T HA 0.584 4.934 4.350 -0.000 0.000 0.281 37 T C -0.867 173.573 174.700 -0.434 0.000 0.982 37 T CA 0.191 62.146 62.100 -0.242 0.000 0.978 37 T CB 0.109 68.917 68.868 -0.100 0.000 0.930 37 T HN 0.352 nan 8.240 nan 0.000 0.447 38 F N 2.442 122.407 119.950 0.025 0.000 2.458 38 F HA 0.574 5.101 4.527 -0.000 0.000 0.336 38 F C 0.876 176.700 175.800 0.040 0.000 1.114 38 F CA -1.134 56.879 58.000 0.021 0.000 0.987 38 F CB 1.474 40.481 39.000 0.013 0.000 1.130 38 F HN 0.190 nan 8.300 nan 0.000 0.458 39 R N 2.929 123.539 120.500 0.184 0.000 2.637 39 R HA 0.822 5.162 4.340 -0.000 0.000 0.291 39 R C -0.672 175.723 176.300 0.158 0.000 0.963 39 R CA -1.159 55.032 56.100 0.152 0.000 0.901 39 R CB 2.722 33.077 30.300 0.090 0.000 1.160 39 R HN 0.812 nan 8.270 nan 0.000 0.457 40 R N 0.373 120.986 120.500 0.190 0.000 2.692 40 R HA 0.254 4.594 4.340 -0.000 0.000 0.269 40 R C -0.466 176.002 176.300 0.279 0.000 1.030 40 R CA -0.891 55.317 56.100 0.180 0.000 0.882 40 R CB 1.173 31.550 30.300 0.128 0.000 1.250 40 R HN 0.562 nan 8.270 nan 0.000 0.465 41 E N 0.396 120.739 120.200 0.238 0.000 2.158 41 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 41 E C -0.169 176.736 176.600 0.509 0.000 0.982 41 E CA 0.983 57.578 56.400 0.324 0.000 0.823 41 E CB 0.356 30.146 29.700 0.149 0.000 0.766 41 E HN 0.420 nan 8.360 nan 0.000 0.468 42 Q N 0.377 120.358 119.800 0.303 0.000 2.372 42 Q HA 0.396 4.736 4.340 -0.000 0.000 0.273 42 Q C -0.900 175.056 176.000 -0.074 0.000 1.078 42 Q CA -0.549 55.368 55.803 0.191 0.000 0.806 42 Q CB 2.525 31.346 28.738 0.139 0.000 1.332 42 Q HN 0.051 nan 8.270 nan 0.000 0.435 43 L N 2.241 123.266 121.223 -0.330 0.000 2.461 43 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 43 L C 0.630 177.391 176.870 -0.182 0.000 1.197 43 L CA -0.222 54.375 54.840 -0.406 0.000 0.836 43 L CB 0.084 41.827 42.059 -0.527 0.000 1.105 43 L HN 0.742 nan 8.230 nan 0.000 0.477 44 D N 0.876 121.185 120.400 -0.151 0.000 2.414 44 D HA -0.026 4.614 4.640 -0.000 0.000 0.259 44 D C 0.605 176.857 176.300 -0.079 0.000 1.269 44 D CA -0.281 53.666 54.000 -0.089 0.000 1.028 44 D CB 0.456 41.211 40.800 -0.075 0.000 1.093 44 D HN 0.519 nan 8.370 nan 0.000 0.545 45 E N -1.238 118.929 120.200 -0.055 0.000 2.409 45 E HA -0.090 4.260 4.350 -0.000 0.000 0.198 45 E C 0.495 177.066 176.600 -0.049 0.000 1.024 45 E CA 0.713 57.086 56.400 -0.045 0.000 0.861 45 E CB 0.060 29.742 29.700 -0.032 0.000 0.788 45 E HN 0.382 nan 8.360 nan 0.000 0.521 46 D N 0.082 120.447 120.400 -0.058 0.000 2.339 46 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 46 D C 0.032 176.290 176.300 -0.070 0.000 1.050 46 D CA 0.117 54.083 54.000 -0.056 0.000 0.856 46 D CB 0.307 41.074 40.800 -0.054 0.000 0.922 46 D HN 0.009 nan 8.370 nan 0.000 0.518 47 N N 0.183 118.827 118.700 -0.093 0.000 2.869 47 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 47 N C -0.576 174.840 175.510 -0.156 0.000 1.104 47 N CA 0.484 53.459 53.050 -0.124 0.000 0.760 47 N CB -1.432 37.002 38.487 -0.088 0.000 1.108 47 N HN 0.451 nan 8.380 nan 0.000 0.555 48 I N -5.887 114.590 120.570 -0.154 0.000 3.108 48 I HA 0.551 4.721 4.170 -0.000 0.000 0.312 48 I C 1.189 177.205 176.117 -0.169 0.000 1.095 48 I CA -1.193 60.018 61.300 -0.149 0.000 1.000 48 I CB 1.401 39.343 38.000 -0.096 0.000 1.229 48 I HN -0.271 nan 8.210 nan 0.000 0.454 49 V N 2.166 122.002 119.914 -0.130 0.000 2.407 49 V HA 0.056 4.175 4.120 -0.000 0.000 0.245 49 V C 0.647 176.693 176.094 -0.081 0.000 1.041 49 V CA 1.258 63.510 62.300 -0.081 0.000 1.040 49 V CB 0.603 32.435 31.823 0.015 0.000 0.671 49 V HN 0.619 nan 8.190 nan 0.000 0.455 50 V N -0.630 119.216 119.914 -0.113 0.000 3.167 50 V HA 0.323 4.443 4.120 -0.000 0.000 0.293 50 V C -1.783 174.215 176.094 -0.160 0.000 1.379 50 V CA -1.005 61.191 62.300 -0.173 0.000 1.019 50 V CB 2.099 33.721 31.823 -0.335 0.000 1.115 50 V HN 0.340 nan 8.190 nan 0.000 0.442 51 D N 4.936 125.246 120.400 -0.149 0.000 2.426 51 D HA 0.030 4.670 4.640 -0.000 0.000 0.261 51 D C 1.290 177.509 176.300 -0.135 0.000 1.245 51 D CA 0.049 53.979 54.000 -0.117 0.000 0.917 51 D CB 0.772 41.513 40.800 -0.098 0.000 1.123 51 D HN 0.422 nan 8.370 nan 0.000 0.508 52 I N 4.090 124.603 120.570 -0.096 0.000 2.361 52 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 52 I C 2.346 178.428 176.117 -0.060 0.000 1.133 52 I CA 0.925 62.179 61.300 -0.077 0.000 1.413 52 I CB -1.463 36.516 38.000 -0.035 0.000 1.073 52 I HN 0.527 nan 8.210 nan 0.000 0.424 53 G N 1.183 109.953 108.800 -0.051 0.000 2.446 53 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 53 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 53 G C 1.811 176.686 174.900 -0.042 0.000 1.168 53 G CA 0.454 45.533 45.100 -0.035 0.000 0.771 53 G HN 0.338 nan 8.290 nan 0.000 0.551 54 L N 0.556 121.739 121.223 -0.067 0.000 2.093 54 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 54 L C 3.400 180.213 176.870 -0.094 0.000 1.085 54 L CA 0.809 55.605 54.840 -0.073 0.000 0.755 54 L CB -0.426 41.582 42.059 -0.085 0.000 0.904 54 L HN 0.308 nan 8.230 nan 0.000 0.435 55 A N 0.594 123.320 122.820 -0.157 0.000 1.877 55 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 55 A C 2.476 180.059 177.584 -0.001 0.000 1.186 55 A CA 2.420 54.341 52.037 -0.194 0.000 0.620 55 A CB -1.002 17.771 19.000 -0.377 0.000 0.822 55 A HN 0.513 nan 8.150 nan 0.000 0.443 56 T N -2.199 112.360 114.554 0.008 0.000 2.857 56 T HA -0.200 4.150 4.350 -0.000 0.000 0.266 56 T C 2.003 176.725 174.700 0.038 0.000 1.048 56 T CA 1.480 63.607 62.100 0.046 0.000 1.139 56 T CB -0.446 68.444 68.868 0.037 0.000 0.874 56 T HN 0.590 nan 8.240 nan 0.000 0.455 57 Q N 0.703 120.512 119.800 0.015 0.000 2.061 57 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 57 Q C 2.290 178.305 176.000 0.025 0.000 0.984 57 Q CA 1.655 57.467 55.803 0.016 0.000 0.846 57 Q CB -0.086 28.653 28.738 0.001 0.000 0.902 57 Q HN 0.478 nan 8.270 nan 0.000 0.421 58 E N 0.518 120.733 120.200 0.024 0.000 2.106 58 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 58 E C 2.061 178.702 176.600 0.069 0.000 0.984 58 E CA 0.580 57.004 56.400 0.040 0.000 0.806 58 E CB -0.295 29.424 29.700 0.031 0.000 0.750 58 E HN 0.329 nan 8.360 nan 0.000 0.458 59 L N 0.905 122.186 121.223 0.097 0.000 2.046 59 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 59 L C 2.158 179.069 176.870 0.067 0.000 1.077 59 L CA 2.251 57.154 54.840 0.104 0.000 0.747 59 L CB -0.967 41.176 42.059 0.141 0.000 0.896 59 L HN 0.124 nan 8.230 nan 0.000 0.432 60 G N -0.974 107.860 108.800 0.057 0.000 2.440 60 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 60 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 60 G C 1.583 176.505 174.900 0.036 0.000 1.154 60 G CA 0.875 46.000 45.100 0.042 0.000 0.767 60 G HN 0.648 nan 8.290 nan 0.000 0.552 61 A N -0.107 122.735 122.820 0.037 0.000 1.930 61 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 61 A C 2.605 180.211 177.584 0.037 0.000 1.175 61 A CA 1.667 53.724 52.037 0.033 0.000 0.627 61 A CB -0.495 18.523 19.000 0.029 0.000 0.815 61 A HN 0.242 nan 8.150 nan 0.000 0.443 62 V N 0.260 120.199 119.914 0.042 0.000 2.237 62 V HA -0.236 3.883 4.120 -0.000 0.000 0.245 62 V C 2.747 178.868 176.094 0.044 0.000 1.046 62 V CA 2.140 64.466 62.300 0.043 0.000 1.007 62 V CB -0.855 30.995 31.823 0.045 0.000 0.638 62 V HN 0.601 nan 8.190 nan 0.000 0.445 63 V N -0.488 119.449 119.914 0.037 0.000 2.809 63 V HA 0.051 4.171 4.120 -0.000 0.000 0.256 63 V C 2.338 178.446 176.094 0.024 0.000 1.080 63 V CA 1.858 64.175 62.300 0.029 0.000 1.102 63 V CB -1.425 30.409 31.823 0.018 0.000 0.705 63 V HN 0.424 nan 8.190 nan 0.000 0.475 64 G N 0.328 109.145 108.800 0.029 0.000 2.462 64 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.220 64 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.220 64 G C 1.625 176.555 174.900 0.051 0.000 1.121 64 G CA 0.975 46.098 45.100 0.037 0.000 0.758 64 G HN 0.911 nan 8.290 nan 0.000 0.559 65 A N -0.126 122.725 122.820 0.052 0.000 2.121 65 A HA 0.303 4.623 4.320 -0.000 0.000 0.218 65 A C 2.180 179.814 177.584 0.084 0.000 1.154 65 A CA 0.810 52.883 52.037 0.060 0.000 0.679 65 A CB -0.131 18.901 19.000 0.053 0.000 0.795 65 A HN 0.389 nan 8.150 nan 0.000 0.458 66 L N -1.389 119.885 121.223 0.085 0.000 2.575 66 L HA 0.159 4.499 4.340 -0.000 0.000 0.228 66 L C 0.624 177.524 176.870 0.049 0.000 1.075 66 L CA -0.361 54.541 54.840 0.103 0.000 0.867 66 L CB -0.187 41.933 42.059 0.102 0.000 1.097 66 L HN 0.183 nan 8.230 nan 0.000 0.485 67 N N 0.261 118.971 118.700 0.017 0.000 2.492 67 N HA -0.037 4.702 4.740 -0.000 0.000 0.260 67 N C -0.411 175.115 175.510 0.027 0.000 1.215 67 N CA 0.176 53.179 53.050 -0.078 0.000 0.923 67 N CB 0.104 38.535 38.487 -0.092 0.000 1.092 67 N HN 0.056 nan 8.380 nan 0.000 0.448 68 Y N -0.902 119.384 120.300 -0.024 0.000 3.389 68 Y HA -0.297 4.253 4.550 -0.000 0.000 0.213 68 Y C 0.143 176.036 175.900 -0.012 0.000 1.272 68 Y CA 0.618 58.705 58.100 -0.022 0.000 1.444 68 Y CB -1.627 36.821 38.460 -0.020 0.000 1.445 68 Y HN 0.433 nan 8.280 nan 0.000 0.583 69 R N 0.054 120.596 120.500 0.070 0.000 2.795 69 R HA 0.458 4.798 4.340 -0.000 0.000 0.275 69 R C -0.436 175.876 176.300 0.021 0.000 0.981 69 R CA -1.273 54.864 56.100 0.061 0.000 0.917 69 R CB 1.103 31.450 30.300 0.078 0.000 1.202 69 R HN 0.063 nan 8.270 nan 0.000 0.469 70 N N 2.709 121.424 118.700 0.025 0.000 2.415 70 N HA 0.082 4.822 4.740 -0.000 0.000 0.246 70 N C 0.609 176.147 175.510 0.047 0.000 1.078 70 N CA 0.001 53.056 53.050 0.008 0.000 0.942 70 N CB 0.719 39.210 38.487 0.005 0.000 1.140 70 N HN 0.605 nan 8.380 nan 0.000 0.501 71 L N 1.767 123.023 121.223 0.054 0.000 2.362 71 L HA -0.067 4.273 4.340 -0.000 0.000 0.219 71 L C 0.888 177.855 176.870 0.161 0.000 1.134 71 L CA 0.587 55.520 54.840 0.156 0.000 0.807 71 L CB -0.131 41.997 42.059 0.115 0.000 0.927 71 L HN 0.409 nan 8.230 nan 0.000 0.447 72 D N 0.263 120.707 120.400 0.073 0.000 2.309 72 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 72 D C 1.257 177.589 176.300 0.053 0.000 0.968 72 D CA 0.906 54.932 54.000 0.044 0.000 0.882 72 D CB -0.091 40.704 40.800 -0.009 0.000 0.918 72 D HN 0.287 nan 8.370 nan 0.000 0.503 73 N N 0.621 119.357 118.700 0.060 0.000 2.234 73 N HA 0.015 4.755 4.740 -0.000 0.000 0.227 73 N C -0.380 175.159 175.510 0.049 0.000 1.151 73 N CA 0.041 53.117 53.050 0.043 0.000 0.865 73 N CB 0.777 39.280 38.487 0.028 0.000 1.066 73 N HN 0.098 nan 8.380 nan 0.000 0.515 74 E N 0.859 121.112 120.200 0.089 0.000 2.146 74 E HA 0.210 4.560 4.350 -0.000 0.000 0.282 74 E C -1.528 175.052 176.600 -0.034 0.000 0.989 74 E CA -1.811 54.617 56.400 0.046 0.000 0.799 74 E CB 1.794 31.583 29.700 0.149 0.000 1.088 74 E HN 0.000 nan 8.360 nan 0.000 0.397 75 P HA -0.142 nan 4.420 nan 0.000 0.216 75 P C 0.563 177.761 177.300 -0.172 0.000 1.150 75 P CA 0.977 64.021 63.100 -0.092 0.000 0.837 75 P CB 0.419 32.072 31.700 -0.079 0.000 0.786 76 D N -1.483 118.692 120.400 -0.375 0.000 2.221 76 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 76 D C 0.904 176.894 176.300 -0.517 0.000 0.982 76 D CA 1.097 54.750 54.000 -0.577 0.000 0.857 76 D CB -0.479 39.728 40.800 -0.988 0.000 0.934 76 D HN 0.346 nan 8.370 nan 0.000 0.475 77 F N -0.109 119.890 119.950 0.082 0.000 2.735 77 F HA 0.421 4.948 4.527 -0.000 0.000 0.304 77 F C 0.809 176.615 175.800 0.011 0.000 1.119 77 F CA -0.857 57.191 58.000 0.081 0.000 1.280 77 F CB 0.236 39.306 39.000 0.117 0.000 0.994 77 F HN -0.244 nan 8.300 nan 0.000 0.520 78 A N 0.746 123.623 122.820 0.094 0.000 2.548 78 A HA 0.383 4.703 4.320 -0.000 0.000 0.247 78 A C 1.528 179.134 177.584 0.037 0.000 1.067 78 A CA 0.919 52.987 52.037 0.051 0.000 0.757 78 A CB -0.644 18.366 19.000 0.017 0.000 0.996 78 A HN 1.020 nan 8.150 nan 0.000 0.504 79 G N 1.005 109.817 108.800 0.020 0.000 2.184 79 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.264 79 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.264 79 G C 0.143 175.023 174.900 -0.033 0.000 0.975 79 G CA 0.324 45.422 45.100 -0.002 0.000 0.642 79 G HN 1.499 nan 8.290 nan 0.000 0.536 80 V N 0.842 120.720 119.914 -0.059 0.000 2.555 80 V HA 0.475 4.595 4.120 -0.000 0.000 0.302 80 V C -0.085 175.875 176.094 -0.222 0.000 1.038 80 V CA -1.398 60.788 62.300 -0.191 0.000 0.887 80 V CB 1.830 33.460 31.823 -0.321 0.000 0.991 80 V HN 0.254 nan 8.190 nan 0.000 0.434 81 N N 2.538 121.088 118.700 -0.249 0.000 2.431 81 N HA 0.087 4.827 4.740 -0.000 0.000 0.265 81 N C 0.671 176.040 175.510 -0.235 0.000 1.184 81 N CA 0.053 53.008 53.050 -0.159 0.000 0.943 81 N CB 1.103 39.476 38.487 -0.191 0.000 1.080 81 N HN 0.859 nan 8.380 nan 0.000 0.477 82 T N -1.191 113.377 114.554 0.022 0.000 4.099 82 T HA 0.120 4.470 4.350 -0.000 0.000 0.223 82 T C 0.763 175.729 174.700 0.442 0.000 0.968 82 T CA -0.936 61.250 62.100 0.144 0.000 0.966 82 T CB -0.914 68.025 68.868 0.118 0.000 1.328 82 T HN 0.332 nan 8.240 nan 0.000 0.783 83 S N 1.109 116.935 115.700 0.209 0.000 2.576 83 S HA 0.068 4.538 4.470 -0.000 0.000 0.272 83 S C 1.517 176.208 174.600 0.152 0.000 1.352 83 S CA -0.316 57.950 58.200 0.110 0.000 1.021 83 S CB 0.454 63.611 63.200 -0.071 0.000 0.887 83 S HN 0.468 nan 8.310 nan 0.000 0.542 84 T N 1.816 116.436 114.554 0.109 0.000 2.665 84 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 84 T C 1.905 176.533 174.700 -0.120 0.000 1.035 84 T CA 1.760 63.791 62.100 -0.116 0.000 1.151 84 T CB -0.547 68.342 68.868 0.035 0.000 0.862 84 T HN 0.889 nan 8.240 nan 0.000 0.438 85 E N 1.038 121.223 120.200 -0.025 0.000 2.106 85 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 85 E C 2.104 178.683 176.600 -0.036 0.000 0.984 85 E CA 0.960 57.349 56.400 -0.020 0.000 0.806 85 E CB -0.801 28.905 29.700 0.011 0.000 0.750 85 E HN 0.554 nan 8.360 nan 0.000 0.458 86 F N 2.188 122.058 119.950 -0.132 0.000 2.102 86 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 86 F C 2.232 177.905 175.800 -0.211 0.000 1.105 86 F CA 1.270 59.175 58.000 -0.160 0.000 1.239 86 F CB -0.189 38.740 39.000 -0.119 0.000 0.991 86 F HN -0.115 nan 8.300 nan 0.000 0.474 87 L N -0.045 121.047 121.223 -0.218 0.000 2.141 87 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 87 L C 2.821 179.481 176.870 -0.351 0.000 1.094 87 L CA 0.961 55.581 54.840 -0.367 0.000 0.763 87 L CB -1.217 40.636 42.059 -0.344 0.000 0.908 87 L HN 0.276 nan 8.230 nan 0.000 0.437 88 A N 0.538 123.192 122.820 -0.277 0.000 1.892 88 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 88 A C 2.411 179.873 177.584 -0.203 0.000 1.188 88 A CA 2.296 54.227 52.037 -0.176 0.000 0.631 88 A CB -0.497 18.460 19.000 -0.071 0.000 0.822 88 A HN 0.390 nan 8.150 nan 0.000 0.447 89 K N -0.388 119.742 120.400 -0.449 0.000 2.097 89 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 89 K C 1.789 178.096 176.600 -0.489 0.000 1.050 89 K CA 1.441 57.258 56.287 -0.783 0.000 0.938 89 K CB -0.285 31.419 32.500 -1.326 0.000 0.718 89 K HN 0.205 nan 8.250 nan 0.000 0.442 90 V N 1.742 121.338 119.914 -0.530 0.000 2.287 90 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 90 V C 2.314 178.314 176.094 -0.156 0.000 1.053 90 V CA 1.990 64.087 62.300 -0.340 0.000 1.027 90 V CB -0.342 31.279 31.823 -0.337 0.000 0.646 90 V HN 0.330 nan 8.190 nan 0.000 0.447 91 I N 0.160 120.643 120.570 -0.145 0.000 2.252 91 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 91 I C 2.653 178.747 176.117 -0.039 0.000 1.102 91 I CA 1.356 62.616 61.300 -0.066 0.000 1.385 91 I CB -0.627 37.334 38.000 -0.065 0.000 1.064 91 I HN 0.268 nan 8.210 nan 0.000 0.414 92 A N 0.620 123.420 122.820 -0.035 0.000 1.883 92 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 92 A C 1.979 179.582 177.584 0.031 0.000 1.186 92 A CA 2.321 54.373 52.037 0.025 0.000 0.624 92 A CB -0.680 18.436 19.000 0.192 0.000 0.822 92 A HN 0.343 nan 8.150 nan 0.000 0.444 93 D N -0.804 119.602 120.400 0.010 0.000 2.144 93 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 93 D C 2.232 178.546 176.300 0.023 0.000 0.978 93 D CA 1.021 55.035 54.000 0.024 0.000 0.833 93 D CB -0.297 40.493 40.800 -0.017 0.000 0.961 93 D HN 0.460 nan 8.370 nan 0.000 0.470 94 R N -0.032 120.474 120.500 0.008 0.000 2.092 94 R HA 0.040 4.380 4.340 -0.000 0.000 0.231 94 R C 2.482 178.799 176.300 0.028 0.000 1.119 94 R CA 0.425 56.538 56.100 0.022 0.000 0.970 94 R CB -0.229 30.084 30.300 0.023 0.000 0.864 94 R HN 0.206 nan 8.270 nan 0.000 0.440 95 L N 0.195 121.436 121.223 0.030 0.000 2.046 95 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 95 L C 2.667 179.551 176.870 0.024 0.000 1.077 95 L CA 1.201 56.075 54.840 0.057 0.000 0.747 95 L CB -0.557 41.547 42.059 0.075 0.000 0.896 95 L HN 0.252 nan 8.230 nan 0.000 0.432 96 A N -0.169 122.640 122.820 -0.018 0.000 1.883 96 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 96 A C 2.257 179.724 177.584 -0.195 0.000 1.186 96 A CA 2.025 53.977 52.037 -0.142 0.000 0.624 96 A CB -0.606 18.363 19.000 -0.052 0.000 0.822 96 A HN 0.510 nan 8.150 nan 0.000 0.444 97 E N -0.303 119.898 120.200 0.002 0.000 2.085 97 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 97 E C 2.218 178.844 176.600 0.044 0.000 0.994 97 E CA 1.329 57.777 56.400 0.079 0.000 0.801 97 E CB -0.110 29.634 29.700 0.074 0.000 0.743 97 E HN 0.623 nan 8.360 nan 0.000 0.453 98 R N -0.115 120.394 120.500 0.015 0.000 2.092 98 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 98 R C 2.495 178.792 176.300 -0.005 0.000 1.119 98 R CA 1.201 57.311 56.100 0.016 0.000 0.970 98 R CB -0.178 30.137 30.300 0.025 0.000 0.864 98 R HN 0.092 nan 8.270 nan 0.000 0.440 99 V N 0.328 120.207 119.914 -0.058 0.000 2.287 99 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 99 V C 1.668 177.739 176.094 -0.038 0.000 1.053 99 V CA 1.990 64.237 62.300 -0.087 0.000 1.027 99 V CB -0.570 31.157 31.823 -0.160 0.000 0.646 99 V HN 0.437 nan 8.190 nan 0.000 0.447 100 H N 0.289 119.383 119.070 0.040 0.000 2.521 100 H HA -0.072 4.484 4.556 -0.000 0.000 0.286 100 H C 2.033 177.374 175.328 0.022 0.000 1.034 100 H CA 1.133 57.199 56.048 0.030 0.000 1.278 100 H CB 0.100 29.880 29.762 0.031 0.000 1.386 100 H HN 0.512 nan 8.280 nan 0.000 0.567 101 K N -0.290 120.181 120.400 0.118 0.000 2.387 101 K HA 0.189 4.509 4.320 -0.000 0.000 0.198 101 K C 0.955 177.582 176.600 0.044 0.000 1.022 101 K CA 0.538 56.868 56.287 0.071 0.000 1.128 101 K CB 0.776 33.309 32.500 0.055 0.000 0.853 101 K HN 0.218 nan 8.250 nan 0.000 0.523 102 G N 0.593 109.417 108.800 0.040 0.000 2.157 102 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.248 102 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.248 102 G C 0.901 175.801 174.900 0.001 0.000 0.979 102 G CA 0.189 45.300 45.100 0.019 0.000 0.650 102 G HN 0.500 nan 8.290 nan 0.000 0.529 103 A N -0.825 121.995 122.820 -0.000 0.000 2.119 103 A HA 0.484 4.803 4.320 -0.000 0.000 0.217 103 A C 1.892 179.458 177.584 -0.031 0.000 1.153 103 A CA 1.691 53.723 52.037 -0.009 0.000 0.692 103 A CB -0.097 18.904 19.000 0.001 0.000 0.799 103 A HN 0.857 nan 8.150 nan 0.000 0.458 104 L N -0.834 120.361 121.223 -0.048 0.000 2.741 104 L HA 0.440 4.780 4.340 -0.000 0.000 0.237 104 L C 0.868 177.686 176.870 -0.088 0.000 1.178 104 L CA 0.991 55.775 54.840 -0.094 0.000 0.973 104 L CB -0.032 41.936 42.059 -0.153 0.000 1.255 104 L HN 0.501 nan 8.230 nan 0.000 0.498 105 G N -0.922 107.846 108.800 -0.053 0.000 2.650 105 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 105 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 105 G C 0.409 175.292 174.900 -0.028 0.000 1.205 105 G CA -0.682 44.392 45.100 -0.043 0.000 0.781 105 G HN -0.040 nan 8.290 nan 0.000 0.648 106 E N 0.545 120.734 120.200 -0.018 0.000 2.160 106 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 106 E C 2.684 179.280 176.600 -0.007 0.000 0.991 106 E CA 1.784 58.180 56.400 -0.006 0.000 0.810 106 E CB -0.539 29.159 29.700 -0.004 0.000 0.742 106 E HN 0.946 nan 8.360 nan 0.000 0.466 107 G N 1.207 109.995 108.800 -0.020 0.000 2.450 107 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 107 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 107 G C 1.683 176.571 174.900 -0.020 0.000 1.130 107 G CA 1.026 46.112 45.100 -0.023 0.000 0.760 107 G HN 0.386 nan 8.290 nan 0.000 0.557 108 A N 0.619 123.420 122.820 -0.032 0.000 2.121 108 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 108 A C 2.340 179.931 177.584 0.012 0.000 1.154 108 A CA 1.065 53.084 52.037 -0.031 0.000 0.679 108 A CB -0.304 18.654 19.000 -0.070 0.000 0.795 108 A HN 0.387 nan 8.150 nan 0.000 0.458 109 R N -0.736 119.780 120.500 0.027 0.000 2.237 109 R HA -0.083 4.257 4.340 -0.000 0.000 0.219 109 R C 1.878 178.217 176.300 0.065 0.000 1.080 109 R CA 0.824 56.963 56.100 0.065 0.000 0.995 109 R CB -0.297 30.041 30.300 0.064 0.000 0.875 109 R HN 0.491 nan 8.270 nan 0.000 0.462 110 G N 0.582 109.408 108.800 0.043 0.000 2.985 110 G HA2 0.072 4.032 3.960 -0.000 0.000 0.209 110 G HA3 0.072 4.032 3.960 -0.000 0.000 0.209 110 G C 0.514 175.449 174.900 0.058 0.000 1.165 110 G CA -0.351 44.776 45.100 0.046 0.000 0.776 110 G HN 0.042 nan 8.290 nan 0.000 0.541 111 L N 0.558 121.820 121.223 0.064 0.000 2.506 111 L HA 0.200 4.539 4.340 -0.000 0.000 0.281 111 L C 1.890 178.813 176.870 0.087 0.000 1.228 111 L CA -0.217 54.675 54.840 0.087 0.000 0.850 111 L CB 1.020 43.146 42.059 0.111 0.000 1.110 111 L HN 0.152 nan 8.230 nan 0.000 0.496 112 A N 2.362 125.234 122.820 0.088 0.000 1.975 112 A HA 0.426 4.746 4.320 -0.000 0.000 0.215 112 A C 0.878 178.495 177.584 0.055 0.000 1.170 112 A CA 1.052 53.130 52.037 0.068 0.000 0.656 112 A CB -0.052 18.986 19.000 0.063 0.000 0.821 112 A HN 0.872 nan 8.150 nan 0.000 0.449 113 G N -2.141 106.693 108.800 0.057 0.000 2.430 113 G HA2 0.496 4.456 3.960 -0.000 0.000 0.300 113 G HA3 0.496 4.456 3.960 -0.000 0.000 0.300 113 G C -1.763 173.136 174.900 -0.001 0.000 1.330 113 G CA -0.674 44.438 45.100 0.019 0.000 0.813 113 G HN 0.306 nan 8.290 nan 0.000 0.487 114 L N -0.168 121.013 121.223 -0.070 0.000 2.409 114 L HA 0.745 5.084 4.340 -0.000 0.000 0.262 114 L C -0.625 176.141 176.870 -0.174 0.000 0.992 114 L CA -0.836 53.903 54.840 -0.168 0.000 0.817 114 L CB 2.799 44.753 42.059 -0.174 0.000 1.350 114 L HN 0.600 nan 8.230 nan 0.000 0.411 115 T N 1.361 115.792 114.554 -0.205 0.000 2.886 115 T HA 0.576 4.926 4.350 -0.000 0.000 0.292 115 T C -0.724 173.889 174.700 -0.145 0.000 1.012 115 T CA -0.430 61.581 62.100 -0.149 0.000 0.982 115 T CB 2.494 71.298 68.868 -0.106 0.000 1.018 115 T HN 0.174 nan 8.240 nan 0.000 0.451 116 V N 3.082 122.954 119.914 -0.069 0.000 2.495 116 V HA 0.620 4.740 4.120 -0.000 0.000 0.298 116 V C -0.090 175.994 176.094 -0.016 0.000 1.031 116 V CA -0.613 61.656 62.300 -0.051 0.000 0.871 116 V CB 2.038 33.837 31.823 -0.039 0.000 0.988 116 V HN 1.008 nan 8.190 nan 0.000 0.432 117 T N 6.130 120.677 114.554 -0.012 0.000 2.812 117 T HA 0.673 5.023 4.350 -0.000 0.000 0.282 117 T C -0.831 173.853 174.700 -0.027 0.000 0.990 117 T CA -0.380 61.706 62.100 -0.024 0.000 0.960 117 T CB 1.331 70.189 68.868 -0.016 0.000 0.948 117 T HN 0.218 nan 8.240 nan 0.000 0.438 118 L N 4.060 125.241 121.223 -0.071 0.000 2.313 118 L HA 0.396 4.736 4.340 -0.000 0.000 0.283 118 L C 0.001 176.896 176.870 0.041 0.000 1.013 118 L CA -0.485 54.355 54.840 -0.001 0.000 0.816 118 L CB 1.062 43.007 42.059 -0.190 0.000 1.236 118 L HN 0.648 nan 8.230 nan 0.000 0.419 119 H N 3.029 122.258 119.070 0.265 0.000 2.541 119 H HA 0.183 4.739 4.556 -0.000 0.000 0.316 119 H C 0.180 175.749 175.328 0.402 0.000 1.043 119 H CA -0.190 56.050 56.048 0.320 0.000 1.232 119 H CB 1.416 31.262 29.762 0.139 0.000 1.406 119 H HN 0.743 nan 8.280 nan 0.000 0.469 120 E N 2.099 122.620 120.200 0.535 0.000 2.318 120 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 120 E C 0.264 177.034 176.600 0.283 0.000 0.998 120 E CA 0.198 56.864 56.400 0.444 0.000 0.859 120 E CB 0.556 30.565 29.700 0.515 0.000 0.812 120 E HN 0.472 nan 8.360 nan 0.000 0.492 121 S N -0.500 115.402 115.700 0.337 0.000 2.724 121 S HA 0.099 4.569 4.470 -0.000 0.000 0.278 121 S C 0.508 175.339 174.600 0.386 0.000 1.190 121 S CA -0.298 58.099 58.200 0.329 0.000 0.860 121 S CB 0.444 63.840 63.200 0.327 0.000 1.206 121 S HN 0.325 nan 8.310 nan 0.000 0.507 122 H N 0.603 119.775 119.070 0.171 0.000 2.555 122 H HA 0.210 4.765 4.556 -0.000 0.000 0.269 122 H C 1.352 176.858 175.328 0.296 0.000 0.988 122 H CA 1.425 57.572 56.048 0.165 0.000 1.178 122 H CB -0.714 29.104 29.762 0.093 0.000 1.373 122 H HN 0.819 nan 8.280 nan 0.000 0.588 123 V N -3.481 116.434 119.914 0.002 0.000 3.330 123 V HA 0.780 4.900 4.120 -0.000 0.000 0.309 123 V C 0.529 176.689 176.094 0.109 0.000 1.481 123 V CA -0.130 62.176 62.300 0.009 0.000 1.068 123 V CB -0.193 31.443 31.823 -0.311 0.000 0.935 123 V HN 0.599 nan 8.190 nan 0.000 0.453 124 A N 0.959 123.957 122.820 0.296 0.000 2.459 124 A HA 0.825 5.145 4.320 -0.000 0.000 0.296 124 A C -1.276 176.557 177.584 0.414 0.000 1.039 124 A CA -0.442 51.679 52.037 0.140 0.000 0.698 124 A CB 1.087 20.142 19.000 0.091 0.000 1.261 124 A HN 1.089 nan 8.150 nan 0.000 0.405 125 W N 0.582 121.893 121.300 0.017 0.000 3.042 125 W HA 0.876 5.536 4.660 -0.000 0.000 0.342 125 W C -0.395 176.071 176.519 -0.088 0.000 1.240 125 W CA -0.534 56.766 57.345 -0.075 0.000 1.166 125 W CB 1.338 30.624 29.460 -0.290 0.000 1.469 125 W HN 1.275 nan 8.180 nan 0.000 0.579 126 A N 1.499 124.361 122.820 0.070 0.000 2.556 126 A HA 0.897 5.217 4.320 -0.000 0.000 0.294 126 A C -0.810 176.781 177.584 0.011 0.000 1.091 126 A CA -0.316 51.716 52.037 -0.008 0.000 0.704 126 A CB 1.561 20.550 19.000 -0.018 0.000 1.300 126 A HN 1.438 nan 8.150 nan 0.000 0.406 127 S N -0.277 115.435 115.700 0.020 0.000 2.588 127 S HA 0.765 5.235 4.470 -0.000 0.000 0.275 127 S C -1.443 173.214 174.600 0.096 0.000 1.130 127 S CA -0.563 57.661 58.200 0.039 0.000 0.855 127 S CB 1.525 64.747 63.200 0.037 0.000 1.116 127 S HN 1.665 nan 8.310 nan 0.000 0.472 128 Y N 0.618 120.879 120.300 -0.065 0.000 2.406 128 Y HA 0.589 5.139 4.550 -0.000 0.000 0.340 128 Y C -1.098 174.765 175.900 -0.062 0.000 0.975 128 Y CA -0.557 57.504 58.100 -0.064 0.000 1.056 128 Y CB 1.764 40.173 38.460 -0.085 0.000 1.210 128 Y HN 0.895 nan 8.280 nan 0.000 0.448 129 E N 6.120 125.958 120.200 -0.604 0.000 2.199 129 E HA 0.606 4.956 4.350 -0.000 0.000 0.269 129 E C -1.189 174.987 176.600 -0.706 0.000 0.899 129 E CA -1.141 54.972 56.400 -0.478 0.000 0.772 129 E CB 2.235 31.778 29.700 -0.261 0.000 1.155 129 E HN 0.699 nan 8.360 nan 0.000 0.408 130 R N 0.329 120.568 120.500 -0.436 0.000 2.799 130 R HA 0.794 5.134 4.340 -0.000 0.000 0.270 130 R C -1.103 175.129 176.300 -0.114 0.000 1.010 130 R CA -1.058 54.873 56.100 -0.281 0.000 0.916 130 R CB 1.072 31.262 30.300 -0.182 0.000 1.228 130 R HN 0.437 nan 8.270 nan 0.000 0.469 131 A N 1.905 124.694 122.820 -0.051 0.000 2.332 131 A HA 0.583 4.903 4.320 -0.000 0.000 0.258 131 A C -0.334 177.281 177.584 0.051 0.000 1.087 131 A CA -0.655 51.383 52.037 0.002 0.000 0.802 131 A CB 0.366 19.373 19.000 0.013 0.000 1.042 131 A HN 0.576 nan 8.150 nan 0.000 0.489 132 L N 0.000 121.270 121.223 0.078 0.000 2.949 132 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 132 L CA 0.000 54.934 54.840 0.156 0.000 0.813 132 L CB 0.000 42.117 42.059 0.096 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502