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 3itw_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMVVELAYT DPDRAVDWLV RVFGFRLLLR QPAIGTIRHA DLDTGGGIVM DATA SEQUENCE VRRTGEPYTV SCAGGHTCKQ VIVWVSDVDE HFMRSTAAGA DIVQPLQDKP DATA SEQUENCE WGLRQYLVRD LEGHLWEFTR XXXXXXXXXW GAVAMT 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.538 174.600 -0.103 0.000 1.055 -1 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 -1 S CB 0.000 63.152 63.200 -0.079 0.000 0.593 0 H N 0.067 119.116 119.070 -0.036 0.000 2.497 0 H HA 0.712 5.268 4.556 -0.000 0.000 0.348 0 H C 0.402 175.704 175.328 -0.043 0.000 1.335 0 H CA -0.318 55.703 56.048 -0.045 0.000 1.395 0 H CB 0.729 30.463 29.762 -0.047 0.000 1.658 0 H HN 0.684 nan 8.280 nan 0.000 0.613 1 M N 0.976 120.679 119.600 0.172 0.000 2.248 1 M HA 0.070 4.550 4.480 0.000 0.000 0.337 1 M C -0.471 175.859 176.300 0.049 0.000 1.121 1 M CA -0.240 55.098 55.300 0.063 0.000 1.155 1 M CB 0.734 33.348 32.600 0.023 0.000 1.514 1 M HN 0.201 nan 8.290 nan 0.000 0.452 2 V N 3.010 122.945 119.914 0.036 0.000 2.637 2 V HA 0.050 4.170 4.120 0.000 0.000 0.296 2 V C 0.178 176.292 176.094 0.034 0.000 1.046 2 V CA -0.538 61.784 62.300 0.036 0.000 1.066 2 V CB 1.063 32.911 31.823 0.041 0.000 0.968 2 V HN 0.658 nan 8.190 nan 0.000 0.483 3 V N 6.319 126.247 119.914 0.023 0.000 2.470 3 V HA 0.347 4.467 4.120 0.000 0.000 0.276 3 V C 0.241 176.345 176.094 0.016 0.000 1.040 3 V CA -0.136 62.169 62.300 0.008 0.000 1.008 3 V CB 0.671 32.472 31.823 -0.038 0.000 0.990 3 V HN 1.068 nan 8.190 nan 0.000 0.477 4 E N 6.535 126.735 120.200 0.000 0.000 2.199 4 E HA 0.674 5.024 4.350 0.000 0.000 0.269 4 E C -1.502 175.034 176.600 -0.106 0.000 0.899 4 E CA -1.012 55.379 56.400 -0.015 0.000 0.772 4 E CB 2.256 31.953 29.700 -0.006 0.000 1.155 4 E HN 0.612 nan 8.360 nan 0.000 0.408 5 L N 1.859 123.029 121.223 -0.088 0.000 2.346 5 L HA 0.649 4.989 4.340 0.000 0.000 0.276 5 L C -0.577 176.166 176.870 -0.213 0.000 1.006 5 L CA -0.757 53.919 54.840 -0.273 0.000 0.817 5 L CB 2.046 43.972 42.059 -0.222 0.000 1.272 5 L HN 0.781 nan 8.230 nan 0.000 0.421 6 A N 3.034 125.651 122.820 -0.339 0.000 2.288 6 A HA 0.779 5.099 4.320 0.000 0.000 0.320 6 A C -1.485 175.972 177.584 -0.212 0.000 1.217 6 A CA -0.269 51.688 52.037 -0.133 0.000 0.840 6 A CB 0.342 19.314 19.000 -0.045 0.000 1.179 6 A HN 0.576 nan 8.150 nan 0.000 0.504 7 Y N 0.666 121.056 120.300 0.150 0.000 2.485 7 Y HA 0.342 4.892 4.550 0.000 0.000 0.345 7 Y C 1.632 177.583 175.900 0.085 0.000 0.998 7 Y CA -0.405 57.779 58.100 0.141 0.000 1.059 7 Y CB 2.316 40.855 38.460 0.132 0.000 1.234 7 Y HN 0.700 nan 8.280 nan 0.000 0.461 8 T N -0.065 114.617 114.554 0.213 0.000 2.746 8 T HA -0.119 4.231 4.350 0.000 0.000 0.267 8 T C -0.163 174.604 174.700 0.112 0.000 1.039 8 T CA 1.737 63.909 62.100 0.120 0.000 1.142 8 T CB -0.249 68.662 68.868 0.072 0.000 0.866 8 T HN 0.685 nan 8.240 nan 0.000 0.444 9 D N 0.000 120.473 120.400 0.122 0.000 2.476 9 D HA 0.269 4.909 4.640 0.000 0.000 0.251 9 D C -2.781 173.561 176.300 0.071 0.000 1.291 9 D CA -2.371 51.679 54.000 0.085 0.000 0.939 9 D CB 1.692 42.519 40.800 0.044 0.000 1.221 9 D HN -0.030 nan 8.370 nan 0.000 0.567 10 P HA -0.071 nan 4.420 nan 0.000 0.222 10 P C 0.562 177.859 177.300 -0.006 0.000 1.147 10 P CA 0.757 63.889 63.100 0.053 0.000 0.790 10 P CB 0.458 32.227 31.700 0.115 0.000 0.780 11 D N -0.654 119.753 120.400 0.012 0.000 2.092 11 D HA -0.171 4.469 4.640 0.000 0.000 0.193 11 D C 2.042 178.335 176.300 -0.011 0.000 0.994 11 D CA 1.180 55.184 54.000 0.006 0.000 0.828 11 D CB -0.578 40.231 40.800 0.015 0.000 0.963 11 D HN 0.108 nan 8.370 nan 0.000 0.450 12 R N 0.379 120.867 120.500 -0.020 0.000 2.090 12 R HA 0.001 4.341 4.340 0.000 0.000 0.228 12 R C 2.066 178.338 176.300 -0.047 0.000 1.110 12 R CA 1.162 57.251 56.100 -0.019 0.000 0.973 12 R CB -0.127 30.160 30.300 -0.021 0.000 0.869 12 R HN 0.136 nan 8.270 nan 0.000 0.440 13 A N 0.465 123.184 122.820 -0.169 0.000 1.883 13 A HA -0.127 4.193 4.320 0.000 0.000 0.217 13 A C 2.253 179.735 177.584 -0.169 0.000 1.186 13 A CA 1.672 53.489 52.037 -0.366 0.000 0.624 13 A CB -0.733 17.675 19.000 -0.987 0.000 0.822 13 A HN 0.212 nan 8.150 nan 0.000 0.444 14 V N 0.650 120.508 119.914 -0.094 0.000 2.287 14 V HA -0.285 3.835 4.120 0.000 0.000 0.248 14 V C 2.276 178.376 176.094 0.010 0.000 1.053 14 V CA 2.482 64.781 62.300 -0.002 0.000 1.027 14 V CB -0.868 30.964 31.823 0.016 0.000 0.646 14 V HN 0.515 nan 8.190 nan 0.000 0.447 15 D N -1.546 118.856 120.400 0.002 0.000 2.123 15 D HA -0.223 4.417 4.640 0.000 0.000 0.196 15 D C 1.701 177.982 176.300 -0.033 0.000 0.992 15 D CA 1.438 55.431 54.000 -0.011 0.000 0.833 15 D CB -0.294 40.503 40.800 -0.005 0.000 0.954 15 D HN 0.643 nan 8.370 nan 0.000 0.455 16 W N 1.128 122.309 121.300 -0.199 0.000 2.355 16 W HA -0.094 4.566 4.660 0.000 0.000 0.309 16 W C 2.113 178.395 176.519 -0.397 0.000 1.206 16 W CA 1.037 58.217 57.345 -0.275 0.000 1.284 16 W CB -0.279 29.014 29.460 -0.278 0.000 1.145 16 W HN -0.074 nan 8.180 nan 0.000 0.502 17 L N -0.600 120.607 121.223 -0.027 0.000 2.093 17 L HA -0.235 4.105 4.340 0.000 0.000 0.208 17 L C 2.187 178.832 176.870 -0.375 0.000 1.085 17 L CA 0.961 55.626 54.840 -0.292 0.000 0.755 17 L CB -1.178 40.866 42.059 -0.025 0.000 0.904 17 L HN -0.142 nan 8.230 nan 0.000 0.435 18 V N -0.471 119.353 119.914 -0.151 0.000 2.358 18 V HA -0.234 3.886 4.120 0.000 0.000 0.246 18 V C 2.674 178.643 176.094 -0.208 0.000 1.047 18 V CA 1.606 63.854 62.300 -0.086 0.000 1.035 18 V CB -0.569 31.244 31.823 -0.016 0.000 0.658 18 V HN 0.414 nan 8.190 nan 0.000 0.452 19 R N -0.196 120.118 120.500 -0.310 0.000 2.055 19 R HA -0.079 4.261 4.340 0.000 0.000 0.228 19 R C 2.209 178.201 176.300 -0.514 0.000 1.143 19 R CA 1.654 57.533 56.100 -0.368 0.000 0.945 19 R CB -0.259 29.816 30.300 -0.376 0.000 0.841 19 R HN 0.410 nan 8.270 nan 0.000 0.429 20 V N 0.111 119.524 119.914 -0.835 0.000 2.302 20 V HA -0.134 3.986 4.120 0.000 0.000 0.243 20 V C 1.987 177.693 176.094 -0.647 0.000 1.036 20 V CA 1.545 63.268 62.300 -0.961 0.000 1.020 20 V CB -0.433 30.289 31.823 -1.835 0.000 0.657 20 V HN 0.280 nan 8.190 nan 0.000 0.453 21 F N 0.258 119.712 119.950 -0.826 0.000 2.789 21 F HA 0.328 4.855 4.527 -0.000 0.000 0.300 21 F C 1.883 177.311 175.800 -0.622 0.000 1.132 21 F CA 0.320 57.782 58.000 -0.896 0.000 1.404 21 F CB 0.206 38.418 39.000 -1.313 0.000 1.114 21 F HN 0.390 nan 8.300 nan 0.000 0.584 22 G N 0.932 109.573 108.800 -0.265 0.000 2.160 22 G HA2 -0.306 3.654 3.960 0.000 0.000 0.251 22 G HA3 -0.306 3.654 3.960 0.000 0.000 0.251 22 G C 0.179 175.199 174.900 0.200 0.000 1.008 22 G CA -0.407 44.654 45.100 -0.063 0.000 0.724 22 G HN 0.118 nan 8.290 nan 0.000 0.514 23 F N 0.720 120.690 119.950 0.033 0.000 2.485 23 F HA 0.494 5.021 4.527 -0.000 0.000 0.327 23 F C 1.488 177.310 175.800 0.036 0.000 1.203 23 F CA -0.642 57.400 58.000 0.070 0.000 1.295 23 F CB 0.460 39.520 39.000 0.100 0.000 1.191 23 F HN 0.428 nan 8.300 nan 0.000 0.588 24 R N 1.527 122.165 120.500 0.231 0.000 2.621 24 R HA 0.597 4.937 4.340 0.000 0.000 0.292 24 R C -1.601 174.762 176.300 0.105 0.000 0.969 24 R CA -1.092 55.085 56.100 0.129 0.000 0.887 24 R CB 1.577 31.929 30.300 0.086 0.000 1.180 24 R HN 0.513 nan 8.270 nan 0.000 0.450 25 L N 3.744 125.018 121.223 0.084 0.000 2.418 25 L HA 0.143 4.483 4.340 0.000 0.000 0.274 25 L C 0.283 177.184 176.870 0.053 0.000 1.135 25 L CA 0.199 55.079 54.840 0.066 0.000 0.870 25 L CB 0.550 42.641 42.059 0.054 0.000 1.154 25 L HN 0.858 nan 8.230 nan 0.000 0.462 26 L N 4.953 126.206 121.223 0.050 0.000 2.316 26 L HA 0.299 4.639 4.340 0.000 0.000 0.207 26 L C 0.133 177.035 176.870 0.053 0.000 1.070 26 L CA 0.160 55.029 54.840 0.048 0.000 0.820 26 L CB 0.061 42.148 42.059 0.048 0.000 0.992 26 L HN 0.462 nan 8.230 nan 0.000 0.466 27 L N -0.068 121.189 121.223 0.057 0.000 2.545 27 L HA 0.402 4.742 4.340 0.000 0.000 0.258 27 L C -1.432 175.479 176.870 0.068 0.000 0.942 27 L CA -0.731 54.154 54.840 0.075 0.000 0.855 27 L CB 2.683 44.809 42.059 0.112 0.000 1.374 27 L HN 0.126 nan 8.230 nan 0.000 0.411 28 R N 1.870 122.420 120.500 0.084 0.000 2.725 28 R HA 0.785 5.125 4.340 0.000 0.000 0.277 28 R C -1.585 174.788 176.300 0.121 0.000 0.987 28 R CA -0.913 55.237 56.100 0.082 0.000 0.901 28 R CB 2.015 32.347 30.300 0.052 0.000 1.207 28 R HN 0.449 nan 8.270 nan 0.000 0.463 29 Q N 1.554 121.443 119.800 0.147 0.000 2.268 29 Q HA 0.417 4.757 4.340 0.000 0.000 0.266 29 Q C -2.591 173.481 176.000 0.119 0.000 1.006 29 Q CA -2.240 53.650 55.803 0.144 0.000 0.824 29 Q CB 3.457 32.308 28.738 0.189 0.000 1.306 29 Q HN 0.514 nan 8.270 nan 0.000 0.424 30 P HA 0.035 nan 4.420 nan 0.000 0.274 30 P C -0.179 177.156 177.300 0.059 0.000 1.246 30 P CA 0.086 63.225 63.100 0.065 0.000 0.795 30 P CB 0.910 32.639 31.700 0.049 0.000 1.006 31 A N 1.796 124.647 122.820 0.051 0.000 1.940 31 A HA -0.084 4.236 4.320 0.000 0.000 0.219 31 A C 1.236 178.842 177.584 0.036 0.000 1.176 31 A CA 1.397 53.460 52.037 0.044 0.000 0.631 31 A CB -1.003 18.020 19.000 0.038 0.000 0.814 31 A HN 0.549 nan 8.150 nan 0.000 0.446 32 I N -1.758 118.832 120.570 0.033 0.000 2.433 32 I HA 0.588 4.758 4.170 0.000 0.000 0.292 32 I C 0.726 176.859 176.117 0.028 0.000 1.001 32 I CA 0.356 61.672 61.300 0.027 0.000 1.119 32 I CB 1.768 39.781 38.000 0.022 0.000 1.289 32 I HN 0.530 nan 8.210 nan 0.000 0.438 33 G N 3.574 112.389 108.800 0.025 0.000 2.451 33 G HA2 -0.185 3.775 3.960 0.000 0.000 0.208 33 G HA3 -0.185 3.775 3.960 0.000 0.000 0.208 33 G C -0.140 174.778 174.900 0.029 0.000 1.248 33 G CA -0.313 44.801 45.100 0.024 0.000 0.989 33 G HN 0.699 nan 8.290 nan 0.000 0.559 34 T N 0.895 115.467 114.554 0.030 0.000 2.930 34 T HA 0.428 4.778 4.350 0.000 0.000 0.306 34 T C 1.031 175.759 174.700 0.046 0.000 1.045 34 T CA -0.423 61.698 62.100 0.034 0.000 1.134 34 T CB -0.137 68.750 68.868 0.032 0.000 0.961 34 T HN 0.612 nan 8.240 nan 0.000 0.545 35 I N 5.667 126.268 120.570 0.052 0.000 2.471 35 I HA 0.206 4.376 4.170 0.000 0.000 0.286 35 I C 1.292 177.463 176.117 0.089 0.000 1.079 35 I CA 0.252 61.592 61.300 0.068 0.000 1.398 35 I CB 1.107 39.142 38.000 0.059 0.000 1.403 35 I HN 0.843 nan 8.210 nan 0.000 0.530 36 R N 3.993 124.561 120.500 0.113 0.000 2.195 36 R HA 0.081 4.421 4.340 0.000 0.000 0.197 36 R C -0.060 176.374 176.300 0.223 0.000 0.990 36 R CA 0.364 56.549 56.100 0.143 0.000 1.048 36 R CB 0.435 30.808 30.300 0.122 0.000 0.997 36 R HN 0.762 nan 8.270 nan 0.000 0.502 37 H N -1.167 117.964 119.070 0.103 0.000 3.038 37 H HA 0.620 5.176 4.556 0.000 0.000 0.362 37 H C -2.044 173.344 175.328 0.100 0.000 1.167 37 H CA -0.394 55.721 56.048 0.112 0.000 1.197 37 H CB 2.010 31.835 29.762 0.104 0.000 1.840 37 H HN 0.131 nan 8.280 nan 0.000 0.540 38 A N 3.716 126.140 122.820 -0.659 0.000 2.549 38 A HA 0.455 4.775 4.320 0.000 0.000 0.297 38 A C -1.601 175.705 177.584 -0.464 0.000 1.061 38 A CA -0.890 50.889 52.037 -0.430 0.000 0.690 38 A CB 1.583 20.520 19.000 -0.105 0.000 1.287 38 A HN 0.737 nan 8.150 nan 0.000 0.402 39 D N 1.986 122.271 120.400 -0.192 0.000 2.256 39 D HA 0.534 5.174 4.640 0.000 0.000 0.240 39 D C -0.790 175.520 176.300 0.018 0.000 1.062 39 D CA 0.119 54.096 54.000 -0.037 0.000 0.832 39 D CB 1.730 42.569 40.800 0.064 0.000 1.135 39 D HN 0.428 nan 8.370 nan 0.000 0.484 40 L N 1.498 122.743 121.223 0.037 0.000 2.346 40 L HA 0.301 4.641 4.340 0.000 0.000 0.276 40 L C 0.119 176.968 176.870 -0.036 0.000 1.006 40 L CA -0.988 53.879 54.840 0.045 0.000 0.817 40 L CB 2.178 44.316 42.059 0.132 0.000 1.272 40 L HN 0.187 nan 8.230 nan 0.000 0.421 41 D N 1.400 121.781 120.400 -0.031 0.000 2.316 41 D HA 0.079 4.719 4.640 0.000 0.000 0.245 41 D C 1.046 177.221 176.300 -0.209 0.000 1.171 41 D CA -0.151 53.809 54.000 -0.068 0.000 0.856 41 D CB 1.753 42.556 40.800 0.005 0.000 1.090 41 D HN 0.693 nan 8.370 nan 0.000 0.476 42 T N 0.579 114.921 114.554 -0.352 0.000 3.081 42 T HA 0.224 4.574 4.350 0.000 0.000 0.255 42 T C 1.459 176.138 174.700 -0.034 0.000 1.113 42 T CA 0.542 62.279 62.100 -0.605 0.000 1.082 42 T CB 0.107 68.655 68.868 -0.532 0.000 0.939 42 T HN 0.581 nan 8.240 nan 0.000 0.506 43 G N 0.347 109.159 108.800 0.021 0.000 2.176 43 G HA2 -0.073 3.887 3.960 0.000 0.000 0.253 43 G HA3 -0.073 3.887 3.960 0.000 0.000 0.253 43 G C 0.635 175.598 174.900 0.105 0.000 0.979 43 G CA -0.258 44.899 45.100 0.095 0.000 0.641 43 G HN 1.351 nan 8.290 nan 0.000 0.530 44 G N -0.798 108.058 108.800 0.093 0.000 5.021 44 G HA2 0.745 4.706 3.960 0.000 0.000 0.254 44 G HA3 0.745 4.706 3.960 0.000 0.000 0.254 44 G C 0.650 175.599 174.900 0.082 0.000 0.932 44 G CA 1.397 46.569 45.100 0.120 0.000 0.743 44 G HN 2.032 nan 8.290 nan 0.000 0.441 45 G N -0.045 108.779 108.800 0.040 0.000 2.381 45 G HA2 0.385 4.345 3.960 0.000 0.000 0.672 45 G HA3 0.385 4.345 3.960 0.000 0.000 0.672 45 G C -0.781 174.115 174.900 -0.007 0.000 1.324 45 G CA -0.322 44.793 45.100 0.024 0.000 0.975 45 G HN 1.299 nan 8.290 nan 0.000 0.593 46 I N -1.064 119.509 120.570 0.006 0.000 2.525 46 I HA 0.872 5.042 4.170 0.000 0.000 0.301 46 I C 0.441 176.572 176.117 0.024 0.000 0.992 46 I CA -1.142 60.158 61.300 0.001 0.000 1.162 46 I CB 1.973 39.985 38.000 0.021 0.000 1.332 46 I HN 1.409 nan 8.210 nan 0.000 0.458 47 V N 3.382 123.317 119.914 0.036 0.000 2.815 47 V HA 0.645 4.765 4.120 0.000 0.000 0.314 47 V C -0.211 175.938 176.094 0.092 0.000 1.064 47 V CA -0.949 61.403 62.300 0.086 0.000 0.952 47 V CB 1.738 33.667 31.823 0.176 0.000 1.020 47 V HN 0.903 nan 8.190 nan 0.000 0.439 48 M N 4.035 123.692 119.600 0.096 0.000 2.209 48 M HA 0.661 5.141 4.480 0.000 0.000 0.355 48 M C -0.468 175.893 176.300 0.103 0.000 1.171 48 M CA -0.793 54.558 55.300 0.085 0.000 1.069 48 M CB 1.778 34.472 32.600 0.157 0.000 1.622 48 M HN 0.860 nan 8.290 nan 0.000 0.459 49 V N 2.136 122.092 119.914 0.070 0.000 2.628 49 V HA 0.907 5.027 4.120 0.000 0.000 0.306 49 V C -0.751 175.436 176.094 0.154 0.000 1.045 49 V CA -0.596 61.819 62.300 0.191 0.000 0.905 49 V CB 1.806 33.813 31.823 0.307 0.000 0.997 49 V HN 1.069 nan 8.190 nan 0.000 0.436 50 R N 2.965 123.599 120.500 0.223 0.000 2.795 50 R HA 0.661 5.001 4.340 0.000 0.000 0.268 50 R C -0.887 175.556 176.300 0.239 0.000 1.041 50 R CA -1.194 55.044 56.100 0.230 0.000 0.927 50 R CB 1.556 32.009 30.300 0.254 0.000 1.235 50 R HN 0.660 nan 8.270 nan 0.000 0.463 51 R N 0.383 121.017 120.500 0.223 0.000 2.539 51 R HA 0.191 4.531 4.340 0.000 0.000 0.275 51 R C -0.448 175.962 176.300 0.183 0.000 1.077 51 R CA -0.299 55.910 56.100 0.181 0.000 1.097 51 R CB 1.045 31.419 30.300 0.123 0.000 1.018 51 R HN 0.541 nan 8.270 nan 0.000 0.483 52 T N 2.611 117.247 114.554 0.136 0.000 2.840 52 T HA 0.303 4.653 4.350 0.000 0.000 0.276 52 T C 0.758 175.509 174.700 0.084 0.000 0.912 52 T CA 0.484 62.651 62.100 0.111 0.000 1.116 52 T CB 0.284 69.195 68.868 0.073 0.000 0.895 52 T HN 0.890 nan 8.240 nan 0.000 0.570 53 G N 2.688 111.551 108.800 0.104 0.000 2.408 53 G HA2 0.101 4.061 3.960 0.000 0.000 0.204 53 G HA3 0.101 4.061 3.960 0.000 0.000 0.204 53 G C -0.915 173.852 174.900 -0.222 0.000 1.186 53 G CA -0.400 44.690 45.100 -0.016 0.000 1.139 53 G HN 0.712 nan 8.290 nan 0.000 0.563 54 E N -1.319 118.758 120.200 -0.206 0.000 9.238 54 E HA -0.131 4.219 4.350 0.000 0.000 0.434 54 E C -2.648 173.685 176.600 -0.445 0.000 1.429 54 E CA 1.101 57.354 56.400 -0.245 0.000 2.485 54 E CB -1.994 27.610 29.700 -0.160 0.000 1.045 54 E HN 0.736 nan 8.360 nan 0.000 0.377 55 P HA 0.303 nan 4.420 nan 0.000 0.280 55 P C -0.686 176.428 177.300 -0.310 0.000 1.244 55 P CA 0.002 62.920 63.100 -0.304 0.000 0.784 55 P CB 0.154 31.781 31.700 -0.121 0.000 0.913 56 Y N -0.313 120.000 120.300 0.022 0.000 2.301 56 Y HA 0.188 4.738 4.550 -0.000 0.000 0.325 56 Y C 2.138 178.043 175.900 0.007 0.000 1.203 56 Y CA -0.150 57.964 58.100 0.024 0.000 1.255 56 Y CB 0.718 39.191 38.460 0.023 0.000 1.232 56 Y HN 0.376 nan 8.280 nan 0.000 0.501 57 T N -2.190 112.462 114.554 0.163 0.000 3.054 57 T HA 0.085 4.435 4.350 0.000 0.000 0.259 57 T C 0.328 175.025 174.700 -0.005 0.000 1.092 57 T CA 0.134 62.264 62.100 0.050 0.000 1.121 57 T CB -0.173 68.707 68.868 0.021 0.000 0.912 57 T HN 0.244 nan 8.240 nan 0.000 0.489 58 V N 2.238 122.149 119.914 -0.005 0.000 2.394 58 V HA 0.392 4.512 4.120 0.000 0.000 0.282 58 V C 1.472 177.569 176.094 0.006 0.000 1.031 58 V CA -0.425 61.846 62.300 -0.048 0.000 0.881 58 V CB 1.443 33.197 31.823 -0.116 0.000 0.982 58 V HN 0.347 nan 8.190 nan 0.000 0.451 59 S N 2.846 118.546 115.700 0.001 0.000 2.399 59 S HA -0.152 4.318 4.470 0.000 0.000 0.231 59 S C 1.653 176.254 174.600 0.002 0.000 1.022 59 S CA 2.027 60.236 58.200 0.015 0.000 0.983 59 S CB -0.150 63.055 63.200 0.008 0.000 0.803 59 S HN 1.042 nan 8.310 nan 0.000 0.480 60 C N 0.952 120.242 119.300 -0.018 0.000 2.791 60 C HA 0.808 5.268 4.460 0.000 0.000 0.270 60 C C 1.125 176.078 174.990 -0.061 0.000 1.257 60 C CA -1.030 57.971 59.018 -0.028 0.000 1.699 60 C CB -1.809 25.919 27.740 -0.020 0.000 1.904 60 C HN 0.521 nan 8.230 nan 0.000 0.603 61 A N 0.426 123.187 122.820 -0.098 0.000 2.287 61 A HA 0.561 4.881 4.320 0.000 0.000 0.273 61 A C 1.477 178.807 177.584 -0.424 0.000 1.091 61 A CA 0.764 52.671 52.037 -0.217 0.000 0.817 61 A CB -0.552 18.321 19.000 -0.212 0.000 1.069 61 A HN 1.949 nan 8.150 nan 0.000 0.492 62 G N -0.608 107.853 108.800 -0.565 0.000 2.157 62 G HA2 -0.103 3.857 3.960 0.000 0.000 0.248 62 G HA3 -0.103 3.857 3.960 0.000 0.000 0.248 62 G C 1.076 175.853 174.900 -0.205 0.000 0.979 62 G CA 0.913 45.648 45.100 -0.608 0.000 0.650 62 G HN 1.809 nan 8.290 nan 0.000 0.529 63 G N -1.389 107.339 108.800 -0.120 0.000 2.539 63 G HA2 0.368 4.328 3.960 0.000 0.000 0.215 63 G HA3 0.368 4.328 3.960 0.000 0.000 0.215 63 G C 0.511 175.442 174.900 0.051 0.000 1.141 63 G CA 1.113 46.200 45.100 -0.022 0.000 0.806 63 G HN 0.869 nan 8.290 nan 0.000 0.533 64 H N -1.109 117.910 119.070 -0.085 0.000 3.016 64 H HA 0.519 5.075 4.556 -0.000 0.000 0.362 64 H C -1.788 173.487 175.328 -0.088 0.000 1.233 64 H CA -0.248 55.758 56.048 -0.070 0.000 1.124 64 H CB 2.359 32.088 29.762 -0.055 0.000 1.850 64 H HN -0.019 nan 8.280 nan 0.000 0.549 65 T N 2.452 116.495 114.554 -0.852 0.000 3.011 65 T HA 0.290 4.640 4.350 0.000 0.000 0.303 65 T C -0.965 173.311 174.700 -0.707 0.000 0.997 65 T CA -0.446 61.308 62.100 -0.576 0.000 1.007 65 T CB 0.043 68.721 68.868 -0.317 0.000 1.017 65 T HN 0.599 nan 8.240 nan 0.000 0.443 66 C N 5.482 124.534 119.300 -0.415 0.000 2.435 66 C HA 0.576 5.036 4.460 0.000 0.000 0.375 66 C C 1.344 176.141 174.990 -0.322 0.000 1.281 66 C CA -0.274 58.585 59.018 -0.265 0.000 1.963 66 C CB -0.374 27.271 27.740 -0.159 0.000 2.490 66 C HN 1.112 nan 8.230 nan 0.000 0.557 67 K N 2.041 122.316 120.400 -0.209 0.000 2.370 67 K HA 0.095 4.415 4.320 0.000 0.000 0.194 67 K C 0.003 176.502 176.600 -0.170 0.000 1.070 67 K CA 0.431 56.643 56.287 -0.124 0.000 0.998 67 K CB 0.234 32.709 32.500 -0.043 0.000 0.911 67 K HN 0.779 nan 8.250 nan 0.000 0.533 68 Q N 1.350 121.022 119.800 -0.212 0.000 2.303 68 Q HA 0.417 4.757 4.340 0.000 0.000 0.267 68 Q C -1.064 174.748 176.000 -0.314 0.000 1.011 68 Q CA -0.711 54.945 55.803 -0.245 0.000 0.740 68 Q CB 2.159 30.812 28.738 -0.142 0.000 1.250 68 Q HN -0.209 nan 8.270 nan 0.000 0.458 69 V N 4.039 123.656 119.914 -0.494 0.000 2.472 69 V HA 0.492 4.612 4.120 0.000 0.000 0.290 69 V C -0.128 175.761 176.094 -0.343 0.000 1.037 69 V CA -0.661 61.350 62.300 -0.482 0.000 0.908 69 V CB 1.445 32.745 31.823 -0.871 0.000 0.985 69 V HN 0.725 nan 8.190 nan 0.000 0.454 70 I N 4.583 125.019 120.570 -0.223 0.000 2.355 70 I HA 0.477 4.647 4.170 0.000 0.000 0.288 70 I C -0.673 175.372 176.117 -0.120 0.000 0.999 70 I CA -0.558 60.617 61.300 -0.209 0.000 1.163 70 I CB 1.797 39.729 38.000 -0.114 0.000 1.316 70 I HN 0.284 nan 8.210 nan 0.000 0.454 71 V N 5.505 125.279 119.914 -0.234 0.000 2.487 71 V HA 0.326 4.446 4.120 0.000 0.000 0.298 71 V C -1.022 175.039 176.094 -0.055 0.000 1.028 71 V CA -0.625 61.657 62.300 -0.029 0.000 0.860 71 V CB 1.468 33.326 31.823 0.057 0.000 0.991 71 V HN 0.551 nan 8.190 nan 0.000 0.427 72 W N 4.825 126.145 121.300 0.033 0.000 2.331 72 W HA 0.633 5.293 4.660 -0.000 0.000 0.306 72 W C -0.028 176.535 176.519 0.074 0.000 1.162 72 W CA -0.589 56.784 57.345 0.047 0.000 1.232 72 W CB 1.484 30.961 29.460 0.029 0.000 1.235 72 W HN 0.512 nan 8.180 nan 0.000 0.479 73 V N 0.897 120.947 119.914 0.226 0.000 2.769 73 V HA 0.543 4.663 4.120 0.000 0.000 0.312 73 V C 0.811 177.000 176.094 0.159 0.000 1.061 73 V CA -0.555 61.847 62.300 0.169 0.000 0.931 73 V CB 1.536 33.408 31.823 0.081 0.000 1.010 73 V HN 0.625 nan 8.190 nan 0.000 0.433 74 S N 1.291 117.075 115.700 0.139 0.000 2.355 74 S HA -0.076 4.394 4.470 0.000 0.000 0.222 74 S C 0.682 175.343 174.600 0.103 0.000 1.031 74 S CA 1.439 59.709 58.200 0.117 0.000 0.993 74 S CB -0.336 62.922 63.200 0.097 0.000 0.859 74 S HN 0.917 nan 8.310 nan 0.000 0.453 75 D N 0.557 121.019 120.400 0.104 0.000 2.432 75 D HA 0.402 5.042 4.640 0.000 0.000 0.265 75 D C 0.381 176.754 176.300 0.122 0.000 1.160 75 D CA -0.362 53.696 54.000 0.096 0.000 0.911 75 D CB 1.344 42.193 40.800 0.081 0.000 1.052 75 D HN 0.022 nan 8.370 nan 0.000 0.508 76 V N 3.088 123.071 119.914 0.115 0.000 2.667 76 V HA -0.135 3.985 4.120 0.000 0.000 0.252 76 V C 1.094 177.293 176.094 0.175 0.000 1.065 76 V CA 1.782 64.174 62.300 0.153 0.000 1.083 76 V CB 0.014 31.911 31.823 0.123 0.000 0.692 76 V HN 0.399 nan 8.190 nan 0.000 0.468 77 D N -0.293 120.173 120.400 0.110 0.000 2.084 77 D HA -0.196 4.444 4.640 0.000 0.000 0.196 77 D C 2.178 178.549 176.300 0.117 0.000 0.985 77 D CA 1.574 55.636 54.000 0.104 0.000 0.826 77 D CB -0.183 40.651 40.800 0.056 0.000 0.978 77 D HN 0.534 nan 8.370 nan 0.000 0.456 78 E N -0.097 120.151 120.200 0.081 0.000 2.118 78 E HA -0.282 4.068 4.350 0.000 0.000 0.195 78 E C 1.970 178.581 176.600 0.018 0.000 0.992 78 E CA 0.942 57.364 56.400 0.037 0.000 0.804 78 E CB -0.008 29.711 29.700 0.031 0.000 0.741 78 E HN 0.436 nan 8.360 nan 0.000 0.458 79 H N -0.383 118.681 119.070 -0.011 0.000 2.321 79 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 79 H C 2.035 177.316 175.328 -0.079 0.000 1.087 79 H CA 1.767 57.781 56.048 -0.057 0.000 1.319 79 H CB -0.435 29.294 29.762 -0.054 0.000 1.379 79 H HN 0.250 nan 8.280 nan 0.000 0.501 80 F N 0.982 120.874 119.950 -0.096 0.000 2.126 80 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 80 F C 2.416 178.030 175.800 -0.309 0.000 1.096 80 F CA 1.233 58.938 58.000 -0.492 0.000 1.255 80 F CB -0.254 38.401 39.000 -0.574 0.000 0.997 80 F HN 0.073 nan 8.300 nan 0.000 0.479 81 M N 0.005 119.473 119.600 -0.220 0.000 2.159 81 M HA -0.168 4.312 4.480 0.000 0.000 0.263 81 M C 2.367 178.494 176.300 -0.288 0.000 1.063 81 M CA 1.518 56.660 55.300 -0.263 0.000 1.110 81 M CB -1.413 31.123 32.600 -0.107 0.000 1.374 81 M HN 0.217 nan 8.290 nan 0.000 0.411 82 R N -0.218 120.122 120.500 -0.266 0.000 2.075 82 R HA -0.073 4.267 4.340 0.000 0.000 0.232 82 R C 2.236 178.347 176.300 -0.314 0.000 1.126 82 R CA 1.739 57.670 56.100 -0.281 0.000 0.963 82 R CB 0.077 30.195 30.300 -0.304 0.000 0.858 82 R HN 0.246 nan 8.270 nan 0.000 0.435 83 S N -0.449 115.060 115.700 -0.317 0.000 2.368 83 S HA -0.147 4.323 4.470 0.000 0.000 0.224 83 S C 1.891 176.353 174.600 -0.230 0.000 1.029 83 S CA 1.792 59.866 58.200 -0.210 0.000 0.988 83 S CB -0.334 62.890 63.200 0.041 0.000 0.838 83 S HN 0.527 nan 8.310 nan 0.000 0.462 84 T N 1.605 115.932 114.554 -0.379 0.000 2.904 84 T HA 0.062 4.412 4.350 0.000 0.000 0.267 84 T C 1.800 176.356 174.700 -0.240 0.000 1.059 84 T CA 1.255 63.146 62.100 -0.348 0.000 1.137 84 T CB -0.406 68.116 68.868 -0.578 0.000 0.879 84 T HN 0.338 nan 8.240 nan 0.000 0.467 85 A N 0.513 123.185 122.820 -0.247 0.000 2.067 85 A HA 0.399 4.719 4.320 0.000 0.000 0.219 85 A C 2.429 179.911 177.584 -0.170 0.000 1.158 85 A CA 1.554 53.480 52.037 -0.186 0.000 0.661 85 A CB -0.815 18.077 19.000 -0.180 0.000 0.801 85 A HN 0.667 nan 8.150 nan 0.000 0.452 86 A N -1.531 121.167 122.820 -0.203 0.000 2.251 86 A HA 0.434 4.754 4.320 0.000 0.000 0.209 86 A C 1.607 179.115 177.584 -0.127 0.000 1.187 86 A CA 0.974 52.886 52.037 -0.208 0.000 0.823 86 A CB -0.897 17.898 19.000 -0.342 0.000 0.846 86 A HN 1.824 nan 8.150 nan 0.000 0.486 87 G N -0.796 107.948 108.800 -0.094 0.000 2.272 87 G HA2 0.094 4.054 3.960 0.000 0.000 0.280 87 G HA3 0.094 4.054 3.960 0.000 0.000 0.280 87 G C 0.363 175.294 174.900 0.052 0.000 1.067 87 G CA 0.430 45.514 45.100 -0.026 0.000 0.902 87 G HN 1.509 nan 8.290 nan 0.000 0.500 88 A N -0.322 122.543 122.820 0.075 0.000 2.386 88 A HA 0.536 4.856 4.320 0.000 0.000 0.248 88 A C 0.677 178.391 177.584 0.218 0.000 1.082 88 A CA 0.381 52.562 52.037 0.239 0.000 0.789 88 A CB 0.437 19.631 19.000 0.323 0.000 1.025 88 A HN 0.630 nan 8.150 nan 0.000 0.490 89 D N 1.928 122.474 120.400 0.245 0.000 2.429 89 D HA 0.101 4.741 4.640 0.000 0.000 0.253 89 D C 0.032 176.486 176.300 0.256 0.000 1.294 89 D CA -0.118 54.002 54.000 0.199 0.000 1.063 89 D CB -0.417 40.476 40.800 0.156 0.000 1.096 89 D HN 0.232 nan 8.370 nan 0.000 0.516 90 I N 4.675 125.391 120.570 0.243 0.000 2.587 90 I HA -0.076 4.094 4.170 0.000 0.000 0.284 90 I C 1.505 177.770 176.117 0.247 0.000 1.134 90 I CA 0.029 61.513 61.300 0.306 0.000 1.410 90 I CB 0.941 39.113 38.000 0.287 0.000 1.392 90 I HN 0.220 nan 8.210 nan 0.000 0.545 91 V N 5.394 125.463 119.914 0.258 0.000 2.825 91 V HA 0.026 4.146 4.120 0.000 0.000 0.246 91 V C 0.792 176.990 176.094 0.172 0.000 1.068 91 V CA 0.762 63.173 62.300 0.184 0.000 1.088 91 V CB -0.238 31.681 31.823 0.160 0.000 0.733 91 V HN 0.814 nan 8.190 nan 0.000 0.468 92 Q N 0.118 120.052 119.800 0.223 0.000 2.275 92 Q HA 0.348 4.688 4.340 0.000 0.000 0.258 92 Q C -2.933 173.211 176.000 0.240 0.000 0.960 92 Q CA -1.772 54.141 55.803 0.184 0.000 0.801 92 Q CB 3.064 31.886 28.738 0.139 0.000 1.302 92 Q HN 0.161 nan 8.270 nan 0.000 0.433 93 P HA -0.008 nan 4.420 nan 0.000 0.269 93 P C -0.761 176.452 177.300 -0.146 0.000 1.215 93 P CA -0.538 62.635 63.100 0.121 0.000 0.780 93 P CB 0.480 32.240 31.700 0.101 0.000 0.898 94 L N 3.126 123.910 121.223 -0.732 0.000 2.615 94 L HA 0.003 4.343 4.340 0.000 0.000 0.271 94 L C 0.172 176.827 176.870 -0.358 0.000 1.183 94 L CA 1.192 55.578 54.840 -0.758 0.000 0.933 94 L CB -0.972 40.190 42.059 -1.494 0.000 1.199 94 L HN 0.373 nan 8.230 nan 0.000 0.487 95 Q N 2.922 122.603 119.800 -0.197 0.000 2.359 95 Q HA 0.438 4.778 4.340 0.000 0.000 0.274 95 Q C -1.335 174.578 176.000 -0.145 0.000 1.074 95 Q CA -1.041 54.674 55.803 -0.146 0.000 0.810 95 Q CB 1.853 30.530 28.738 -0.102 0.000 1.342 95 Q HN 0.422 nan 8.270 nan 0.000 0.427 96 D N 1.850 122.158 120.400 -0.155 0.000 2.390 96 D HA 0.184 4.824 4.640 0.000 0.000 0.249 96 D C -0.904 175.223 176.300 -0.288 0.000 1.144 96 D CA 0.122 54.011 54.000 -0.185 0.000 0.880 96 D CB 1.105 41.811 40.800 -0.156 0.000 1.182 96 D HN 0.246 nan 8.370 nan 0.000 0.451 97 K N 3.026 123.178 120.400 -0.414 0.000 2.235 97 K HA 0.332 4.652 4.320 0.000 0.000 0.266 97 K C -2.116 173.837 176.600 -1.079 0.000 0.980 97 K CA -1.935 53.835 56.287 -0.861 0.000 0.849 97 K CB 1.604 33.594 32.500 -0.851 0.000 1.098 97 K HN 0.023 nan 8.250 nan 0.000 0.445 98 P HA -0.019 nan 4.420 nan 0.000 0.299 98 P C -0.966 176.165 177.300 -0.282 0.000 1.515 98 P CA 0.353 63.097 63.100 -0.594 0.000 0.770 98 P CB -0.381 31.092 31.700 -0.378 0.000 1.614 99 W N -3.158 118.154 121.300 0.020 0.000 2.075 99 W HA 0.590 5.250 4.660 0.000 0.000 0.332 99 W C 0.718 177.264 176.519 0.044 0.000 0.905 99 W CA -0.350 57.013 57.345 0.030 0.000 2.126 99 W CB -0.748 28.732 29.460 0.033 0.000 1.143 99 W HN 0.054 nan 8.180 nan 0.000 0.542 100 G N 1.223 110.045 108.800 0.037 0.000 2.136 100 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 100 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 100 G C -0.447 174.496 174.900 0.071 0.000 0.989 100 G CA 0.093 45.227 45.100 0.057 0.000 0.682 100 G HN 0.320 nan 8.290 nan 0.000 0.522 101 L N -0.309 120.920 121.223 0.010 0.000 2.370 101 L HA 0.792 5.132 4.340 0.000 0.000 0.266 101 L C 0.473 177.304 176.870 -0.065 0.000 1.002 101 L CA -1.356 53.505 54.840 0.034 0.000 0.818 101 L CB 2.123 44.258 42.059 0.127 0.000 1.325 101 L HN 0.383 nan 8.230 nan 0.000 0.418 102 R N 1.937 122.410 120.500 -0.045 0.000 2.621 102 R HA 0.783 5.123 4.340 0.000 0.000 0.292 102 R C -1.456 174.813 176.300 -0.051 0.000 0.969 102 R CA -0.731 55.329 56.100 -0.067 0.000 0.887 102 R CB 2.292 32.553 30.300 -0.066 0.000 1.180 102 R HN 0.759 nan 8.270 nan 0.000 0.450 103 Q N 1.887 121.664 119.800 -0.039 0.000 2.633 103 Q HA 0.454 4.794 4.340 0.000 0.000 0.289 103 Q C -1.686 174.377 176.000 0.105 0.000 0.940 103 Q CA -1.232 54.572 55.803 0.003 0.000 0.785 103 Q CB 1.561 30.245 28.738 -0.090 0.000 1.467 103 Q HN 0.776 nan 8.270 nan 0.000 0.401 104 Y N -0.869 119.425 120.300 -0.011 0.000 2.597 104 Y HA 0.810 5.360 4.550 0.000 0.000 0.340 104 Y C -2.213 173.772 175.900 0.143 0.000 1.097 104 Y CA -1.461 56.670 58.100 0.053 0.000 1.037 104 Y CB 1.313 39.820 38.460 0.079 0.000 1.305 104 Y HN 0.589 nan 8.280 nan 0.000 0.463 105 L N 3.269 124.573 121.223 0.135 0.000 2.331 105 L HA 0.841 5.181 4.340 0.000 0.000 0.275 105 L C -0.804 176.222 176.870 0.260 0.000 1.022 105 L CA -0.922 53.962 54.840 0.074 0.000 0.812 105 L CB 1.809 43.923 42.059 0.092 0.000 1.257 105 L HN 0.740 nan 8.230 nan 0.000 0.435 106 V N 3.765 123.840 119.914 0.270 0.000 3.000 106 V HA 0.552 4.672 4.120 0.000 0.000 0.300 106 V C -0.909 175.485 176.094 0.500 0.000 1.251 106 V CA -0.695 61.877 62.300 0.454 0.000 0.972 106 V CB 2.294 34.515 31.823 0.663 0.000 1.065 106 V HN 0.758 nan 8.190 nan 0.000 0.431 107 R N 3.254 124.015 120.500 0.434 0.000 2.428 107 R HA 0.521 4.861 4.340 0.000 0.000 0.294 107 R C -0.636 175.911 176.300 0.412 0.000 1.000 107 R CA -0.529 55.810 56.100 0.397 0.000 0.960 107 R CB 1.216 31.643 30.300 0.212 0.000 1.076 107 R HN 0.927 nan 8.270 nan 0.000 0.475 108 D N 2.337 122.967 120.400 0.384 0.000 2.478 108 D HA -0.048 4.592 4.640 0.000 0.000 0.269 108 D C 1.353 177.329 176.300 -0.540 0.000 1.232 108 D CA -0.648 53.267 54.000 -0.141 0.000 1.059 108 D CB 0.418 41.338 40.800 0.200 0.000 1.104 108 D HN 0.282 nan 8.370 nan 0.000 0.566 109 L N -2.488 117.972 121.223 -1.272 0.000 2.450 109 L HA 0.057 4.397 4.340 0.000 0.000 0.224 109 L C 0.954 177.593 176.870 -0.384 0.000 1.149 109 L CA 1.629 55.892 54.840 -0.961 0.000 0.816 109 L CB -1.726 39.484 42.059 -1.415 0.000 0.932 109 L HN 0.669 nan 8.230 nan 0.000 0.449 110 E N -0.584 119.500 120.200 -0.194 0.000 2.603 110 E HA 0.330 4.680 4.350 0.000 0.000 0.211 110 E C 1.065 177.532 176.600 -0.222 0.000 0.995 110 E CA 0.436 56.766 56.400 -0.116 0.000 0.990 110 E CB 0.242 29.978 29.700 0.060 0.000 1.036 110 E HN 0.608 nan 8.360 nan 0.000 0.475 111 G N 1.088 109.800 108.800 -0.147 0.000 2.175 111 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 111 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 111 G C -0.189 174.662 174.900 -0.082 0.000 0.982 111 G CA 0.182 45.217 45.100 -0.109 0.000 0.641 111 G HN 0.456 nan 8.290 nan 0.000 0.527 112 H N -0.679 118.444 119.070 0.088 0.000 2.764 112 H HA 0.461 5.017 4.556 -0.000 0.000 0.341 112 H C 0.380 175.765 175.328 0.094 0.000 1.072 112 H CA -0.347 55.715 56.048 0.024 0.000 1.444 112 H CB 1.315 31.061 29.762 -0.026 0.000 1.458 112 H HN 0.222 nan 8.280 nan 0.000 0.572 113 L N 4.111 125.379 121.223 0.075 0.000 2.290 113 L HA 0.233 4.573 4.340 0.000 0.000 0.284 113 L C -1.389 175.415 176.870 -0.110 0.000 1.078 113 L CA -0.185 54.694 54.840 0.066 0.000 0.815 113 L CB 0.087 42.155 42.059 0.015 0.000 1.162 113 L HN 0.560 nan 8.230 nan 0.000 0.435 114 W N 4.285 125.583 121.300 -0.004 0.000 2.632 114 W HA 0.508 5.168 4.660 0.000 0.000 0.328 114 W C -0.294 175.950 176.519 -0.459 0.000 1.044 114 W CA -0.522 56.659 57.345 -0.273 0.000 1.225 114 W CB 1.180 30.451 29.460 -0.314 0.000 1.396 114 W HN 0.424 nan 8.180 nan 0.000 0.499 115 E N 2.918 122.867 120.200 -0.418 0.000 2.145 115 E HA 0.429 4.779 4.350 0.000 0.000 0.270 115 E C -1.671 174.495 176.600 -0.722 0.000 0.906 115 E CA -0.629 55.499 56.400 -0.453 0.000 0.761 115 E CB 0.808 30.326 29.700 -0.304 0.000 1.116 115 E HN 0.321 nan 8.360 nan 0.000 0.408 116 F N 2.523 122.195 119.950 -0.464 0.000 2.426 116 F HA 0.386 4.913 4.527 0.000 0.000 0.348 116 F C 0.048 175.620 175.800 -0.381 0.000 1.124 116 F CA -0.410 57.312 58.000 -0.462 0.000 1.008 116 F CB 2.196 40.824 39.000 -0.621 0.000 1.139 116 F HN 0.218 nan 8.300 nan 0.000 0.452 117 T N 2.383 116.758 114.554 -0.298 0.000 2.903 117 T HA 0.748 5.098 4.350 0.000 0.000 0.299 117 T C -0.650 173.899 174.700 -0.251 0.000 1.093 117 T CA -1.091 60.754 62.100 -0.425 0.000 1.002 117 T CB 2.563 70.835 68.868 -0.994 0.000 1.127 117 T HN 0.679 nan 8.240 nan 0.000 0.488 129 G N -0.491 108.311 108.800 0.005 0.000 2.459 129 G HA2 0.622 4.582 3.960 0.000 0.000 0.685 129 G HA3 0.622 4.582 3.960 0.000 0.000 0.685 129 G C -0.601 174.299 174.900 -0.000 0.000 1.303 129 G CA 0.483 45.585 45.100 0.003 0.000 0.907 129 G HN 2.939 nan 8.290 nan 0.000 0.632 130 A N -0.572 122.248 122.820 -0.001 0.000 2.324 130 A HA 0.931 5.251 4.320 0.000 0.000 0.330 130 A C 0.094 177.677 177.584 -0.002 0.000 1.165 130 A CA -0.113 51.922 52.037 -0.003 0.000 0.813 130 A CB 1.686 20.684 19.000 -0.003 0.000 1.197 130 A HN 2.115 nan 8.150 nan 0.000 0.484 131 V N 0.888 120.799 119.914 -0.004 0.000 2.398 131 V HA 0.626 4.746 4.120 0.000 0.000 0.282 131 V C 0.345 176.437 176.094 -0.004 0.000 1.014 131 V CA -0.551 61.747 62.300 -0.003 0.000 0.838 131 V CB 0.518 32.339 31.823 -0.003 0.000 1.018 131 V HN 1.219 nan 8.190 nan 0.000 0.432 132 A N 4.053 126.871 122.820 -0.004 0.000 2.409 132 A HA 0.783 5.103 4.320 0.000 0.000 0.262 132 A C 0.519 178.101 177.584 -0.004 0.000 1.113 132 A CA 0.263 52.298 52.037 -0.004 0.000 0.790 132 A CB 0.734 19.732 19.000 -0.003 0.000 1.046 132 A HN 1.723 nan 8.150 nan 0.000 0.496 133 M N 3.159 122.757 119.600 -0.004 0.000 2.319 133 M HA 0.592 5.072 4.480 0.000 0.000 0.343 133 M C 0.415 176.713 176.300 -0.003 0.000 1.364 133 M CA 0.470 55.767 55.300 -0.004 0.000 1.292 133 M CB -1.073 31.524 32.600 -0.005 0.000 1.432 133 M HN 1.575 nan 8.290 nan 0.000 0.448 134 T N 0.000 114.552 114.554 -0.003 0.000 3.816 134 T HA 0.000 4.350 4.350 0.000 0.000 0.228 134 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 134 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 134 T HN 0.000 nan 8.240 nan 0.000 0.658