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 1b9l_1_F DATA FIRST_RESID 2 DATA SEQUENCE AQPAAIIRIK NLRLRTFIGI KEEEINNRQD IVINVTIHYP ADKARTSEDI DATA SEQUENCE NDALNYRTVT KNIIQHVENN RFSLLEKLTQ DVLDIAREHH WVTYAEVEID DATA SEQUENCE KLHALRYADS VSMTLSWQR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.568 177.584 -0.027 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 3 Q N 1.648 121.428 119.800 -0.033 0.000 2.907 3 Q HA 0.466 4.808 4.340 0.005 0.000 0.262 3 Q C -2.307 173.668 176.000 -0.042 0.000 0.997 3 Q CA -1.491 54.292 55.803 -0.032 0.000 0.797 3 Q CB 0.771 29.491 28.738 -0.031 0.000 1.228 3 Q HN 0.518 nan 8.270 nan 0.000 0.466 4 P HA -0.107 nan 4.420 nan 0.000 0.155 4 P C -1.271 175.990 177.300 -0.065 0.000 1.105 4 P CA 0.641 63.709 63.100 -0.054 0.000 0.873 4 P CB -0.210 31.465 31.700 -0.041 0.000 1.585 5 A N 0.597 123.367 122.820 -0.084 0.000 2.414 5 A HA 0.684 5.007 4.320 0.005 0.000 0.286 5 A C -0.257 177.206 177.584 -0.203 0.000 1.073 5 A CA -0.552 51.424 52.037 -0.102 0.000 0.727 5 A CB 1.322 20.324 19.000 0.004 0.000 1.215 5 A HN 0.212 nan 8.150 nan 0.000 0.430 6 A N 2.975 125.578 122.820 -0.362 0.000 2.301 6 A HA 0.720 5.042 4.320 0.005 0.000 0.298 6 A C -0.288 177.082 177.584 -0.356 0.000 1.185 6 A CA -0.240 51.546 52.037 -0.418 0.000 0.830 6 A CB -0.037 18.556 19.000 -0.679 0.000 1.112 6 A HN 0.766 nan 8.150 nan 0.000 0.508 7 I N 3.297 123.727 120.570 -0.235 0.000 2.378 7 I HA 0.359 4.532 4.170 0.005 0.000 0.291 7 I C -0.515 175.585 176.117 -0.029 0.000 0.992 7 I CA -0.158 61.026 61.300 -0.195 0.000 1.154 7 I CB 1.433 39.241 38.000 -0.320 0.000 1.315 7 I HN 0.489 nan 8.210 nan 0.000 0.448 8 I N 6.490 127.110 120.570 0.085 0.000 2.404 8 I HA 0.449 4.622 4.170 0.005 0.000 0.293 8 I C -0.172 175.968 176.117 0.039 0.000 0.992 8 I CA -0.610 60.739 61.300 0.082 0.000 1.149 8 I CB 1.346 39.451 38.000 0.176 0.000 1.315 8 I HN 0.509 nan 8.210 nan 0.000 0.446 9 R N 6.723 127.211 120.500 -0.021 0.000 2.599 9 R HA 0.632 4.975 4.340 0.005 0.000 0.295 9 R C -1.059 175.202 176.300 -0.065 0.000 0.963 9 R CA -0.816 55.273 56.100 -0.019 0.000 0.883 9 R CB 2.549 32.840 30.300 -0.015 0.000 1.171 9 R HN 0.530 nan 8.270 nan 0.000 0.450 10 I N 3.424 123.967 120.570 -0.044 0.000 2.330 10 I HA 0.226 4.399 4.170 0.005 0.000 0.286 10 I C -0.227 175.867 176.117 -0.038 0.000 1.025 10 I CA -0.516 60.749 61.300 -0.059 0.000 1.197 10 I CB 1.156 39.136 38.000 -0.033 0.000 1.358 10 I HN 0.316 nan 8.210 nan 0.000 0.467 11 K N 5.741 126.114 120.400 -0.046 0.000 2.248 11 K HA 0.317 4.640 4.320 0.005 0.000 0.281 11 K C -0.142 176.442 176.600 -0.028 0.000 1.054 11 K CA -0.401 55.867 56.287 -0.032 0.000 0.903 11 K CB 0.405 32.885 32.500 -0.033 0.000 1.077 11 K HN 0.514 nan 8.250 nan 0.000 0.474 12 N N 1.655 120.341 118.700 -0.023 0.000 2.671 12 N HA -0.223 4.520 4.740 0.005 0.000 0.261 12 N C -1.041 174.455 175.510 -0.023 0.000 1.053 12 N CA -0.153 52.883 53.050 -0.024 0.000 0.732 12 N CB -0.762 37.712 38.487 -0.021 0.000 0.887 12 N HN 0.314 nan 8.380 nan 0.000 0.546 13 L N 1.181 122.390 121.223 -0.023 0.000 2.369 13 L HA 0.231 4.574 4.340 0.005 0.000 0.279 13 L C 0.255 177.110 176.870 -0.025 0.000 1.108 13 L CA 0.141 54.969 54.840 -0.019 0.000 0.852 13 L CB 0.453 42.503 42.059 -0.016 0.000 1.169 13 L HN 0.125 nan 8.230 nan 0.000 0.452 14 R N 5.454 125.941 120.500 -0.022 0.000 2.255 14 R HA 0.679 5.022 4.340 0.005 0.000 0.326 14 R C -1.236 175.047 176.300 -0.028 0.000 0.986 14 R CA -0.740 55.343 56.100 -0.028 0.000 0.847 14 R CB 1.133 31.419 30.300 -0.023 0.000 1.111 14 R HN 0.431 nan 8.270 nan 0.000 0.452 15 L N 1.704 122.904 121.223 -0.038 0.000 2.341 15 L HA 0.561 4.904 4.340 0.005 0.000 0.254 15 L C -0.353 176.482 176.870 -0.059 0.000 1.040 15 L CA -0.796 54.020 54.840 -0.040 0.000 0.837 15 L CB 2.036 44.073 42.059 -0.037 0.000 1.425 15 L HN 0.482 nan 8.230 nan 0.000 0.414 16 R N -0.337 120.123 120.500 -0.067 0.000 2.561 16 R HA 0.812 5.155 4.340 0.005 0.000 0.297 16 R C -1.096 175.124 176.300 -0.133 0.000 0.969 16 R CA -0.553 55.481 56.100 -0.109 0.000 0.879 16 R CB 2.287 32.513 30.300 -0.123 0.000 1.178 16 R HN 0.689 nan 8.270 nan 0.000 0.445 17 T N 1.467 115.916 114.554 -0.175 0.000 2.718 17 T HA 0.472 4.824 4.350 0.005 0.000 0.306 17 T C -1.667 172.922 174.700 -0.184 0.000 1.485 17 T CA -0.638 61.378 62.100 -0.139 0.000 0.997 17 T CB 0.658 69.575 68.868 0.080 0.000 1.504 17 T HN 0.261 nan 8.240 nan 0.000 0.497 18 F N 2.091 122.112 119.950 0.118 0.000 2.411 18 F HA 0.687 5.214 4.527 0.001 0.000 0.350 18 F C 0.375 176.269 175.800 0.155 0.000 1.114 18 F CA -0.653 57.407 58.000 0.101 0.000 1.135 18 F CB 0.803 39.844 39.000 0.069 0.000 1.120 18 F HN 0.261 nan 8.300 nan 0.000 0.495 19 I N 2.789 123.511 120.570 0.253 0.000 2.512 19 I HA 0.750 4.923 4.170 0.005 0.000 0.287 19 I C 0.060 176.263 176.117 0.143 0.000 1.069 19 I CA -0.566 60.851 61.300 0.195 0.000 1.056 19 I CB 1.709 39.763 38.000 0.091 0.000 1.229 19 I HN 0.791 nan 8.210 nan 0.000 0.429 20 G N 5.566 114.446 108.800 0.133 0.000 2.354 20 G HA2 0.035 3.998 3.960 0.005 0.000 0.582 20 G HA3 0.035 3.998 3.960 0.005 0.000 0.582 20 G C -0.261 174.684 174.900 0.075 0.000 1.316 20 G CA -0.238 44.916 45.100 0.090 0.000 0.995 20 G HN 0.622 nan 8.290 nan 0.000 0.573 21 I N -2.791 117.810 120.570 0.052 0.000 4.471 21 I HA 0.398 4.571 4.170 0.005 0.000 0.326 21 I C 0.709 176.843 176.117 0.028 0.000 1.300 21 I CA 0.291 61.611 61.300 0.034 0.000 1.237 21 I CB -0.669 37.346 38.000 0.024 0.000 1.195 21 I HN 0.409 nan 8.210 nan 0.000 0.427 22 K N 2.773 123.193 120.400 0.033 0.000 2.436 22 K HA 0.034 4.357 4.320 0.005 0.000 0.275 22 K C 1.040 177.659 176.600 0.033 0.000 0.999 22 K CA -0.206 56.098 56.287 0.028 0.000 0.980 22 K CB 1.273 33.788 32.500 0.026 0.000 0.919 22 K HN 0.051 nan 8.250 nan 0.000 0.484 23 E N 2.365 122.580 120.200 0.024 0.000 2.095 23 E HA -0.331 4.022 4.350 0.005 0.000 0.212 23 E C 1.709 178.334 176.600 0.041 0.000 1.044 23 E CA 1.804 58.219 56.400 0.025 0.000 0.857 23 E CB -0.006 29.705 29.700 0.018 0.000 0.764 23 E HN 0.692 nan 8.360 nan 0.000 0.462 24 E N 0.557 120.782 120.200 0.041 0.000 2.038 24 E HA -0.214 4.139 4.350 0.005 0.000 0.195 24 E C 2.009 178.656 176.600 0.079 0.000 1.000 24 E CA 1.311 57.741 56.400 0.050 0.000 0.803 24 E CB 0.017 29.737 29.700 0.034 0.000 0.750 24 E HN 0.310 nan 8.360 nan 0.000 0.448 25 E N 0.401 120.647 120.200 0.076 0.000 2.118 25 E HA -0.208 4.145 4.350 0.005 0.000 0.195 25 E C 2.317 179.033 176.600 0.193 0.000 0.992 25 E CA 1.565 58.029 56.400 0.107 0.000 0.804 25 E CB -0.371 29.379 29.700 0.084 0.000 0.741 25 E HN 0.583 nan 8.360 nan 0.000 0.458 26 I N -1.452 119.207 120.570 0.149 0.000 2.876 26 I HA -0.030 4.143 4.170 0.005 0.000 0.264 26 I C 1.575 177.791 176.117 0.165 0.000 1.204 26 I CA 0.747 62.127 61.300 0.133 0.000 1.485 26 I CB -0.082 37.928 38.000 0.017 0.000 1.103 26 I HN -0.104 nan 8.210 nan 0.000 0.446 27 N N 1.643 120.448 118.700 0.177 0.000 2.395 27 N HA 0.049 4.792 4.740 0.005 0.000 0.175 27 N C -0.276 175.421 175.510 0.311 0.000 1.029 27 N CA 0.481 53.641 53.050 0.183 0.000 0.897 27 N CB -0.003 38.541 38.487 0.095 0.000 0.991 27 N HN 0.552 nan 8.380 nan 0.000 0.441 28 N N 0.091 118.945 118.700 0.257 0.000 2.284 28 N HA 0.304 5.047 4.740 0.005 0.000 0.300 28 N C -0.704 174.735 175.510 -0.119 0.000 1.047 28 N CA -0.606 52.504 53.050 0.100 0.000 0.821 28 N CB 2.068 40.576 38.487 0.035 0.000 1.337 28 N HN -0.101 nan 8.380 nan 0.000 0.482 29 R N 1.324 121.554 120.500 -0.452 0.000 2.641 29 R HA 0.196 4.538 4.340 0.005 0.000 0.269 29 R C -0.295 175.842 176.300 -0.272 0.000 1.074 29 R CA -0.017 55.681 56.100 -0.670 0.000 1.133 29 R CB 0.471 30.356 30.300 -0.692 0.000 1.029 29 R HN 0.507 nan 8.270 nan 0.000 0.488 30 Q N 0.322 119.998 119.800 -0.207 0.000 2.399 30 Q HA 0.241 4.584 4.340 0.005 0.000 0.276 30 Q C -1.141 174.801 176.000 -0.096 0.000 1.098 30 Q CA -0.824 54.917 55.803 -0.104 0.000 0.827 30 Q CB 2.234 30.936 28.738 -0.059 0.000 1.386 30 Q HN 0.430 nan 8.270 nan 0.000 0.443 31 D N 2.167 122.530 120.400 -0.062 0.000 2.277 31 D HA 0.332 4.975 4.640 0.005 0.000 0.249 31 D C -0.480 175.778 176.300 -0.070 0.000 1.134 31 D CA 0.114 54.078 54.000 -0.059 0.000 0.863 31 D CB 0.842 41.623 40.800 -0.032 0.000 1.143 31 D HN 0.408 nan 8.370 nan 0.000 0.458 32 I N -1.449 119.076 120.570 -0.075 0.000 2.892 32 I HA 0.633 4.805 4.170 0.005 0.000 0.306 32 I C -1.067 175.008 176.117 -0.071 0.000 1.078 32 I CA -1.030 60.221 61.300 -0.081 0.000 1.032 32 I CB 2.267 40.211 38.000 -0.094 0.000 1.229 32 I HN -0.080 nan 8.210 nan 0.000 0.435 33 V N 5.241 125.114 119.914 -0.069 0.000 2.483 33 V HA 0.500 4.623 4.120 0.005 0.000 0.297 33 V C -0.072 175.991 176.094 -0.052 0.000 1.027 33 V CA -0.332 61.934 62.300 -0.056 0.000 0.855 33 V CB 1.636 33.427 31.823 -0.053 0.000 0.995 33 V HN 0.550 nan 8.190 nan 0.000 0.424 34 I N 4.095 124.638 120.570 -0.045 0.000 2.525 34 I HA 0.505 4.678 4.170 0.005 0.000 0.301 34 I C -0.328 175.771 176.117 -0.029 0.000 0.992 34 I CA -0.489 60.786 61.300 -0.041 0.000 1.162 34 I CB 1.926 39.900 38.000 -0.042 0.000 1.332 34 I HN 0.610 nan 8.210 nan 0.000 0.458 35 N N 3.606 122.292 118.700 -0.023 0.000 2.352 35 N HA 0.510 5.253 4.740 0.005 0.000 0.291 35 N C -1.485 174.022 175.510 -0.005 0.000 1.040 35 N CA -0.411 52.632 53.050 -0.013 0.000 0.864 35 N CB 2.574 41.057 38.487 -0.007 0.000 1.440 35 N HN 0.161 nan 8.380 nan 0.000 0.483 36 V N 1.545 121.459 119.914 -0.001 0.000 2.448 36 V HA 0.566 4.689 4.120 0.005 0.000 0.295 36 V C -0.382 175.732 176.094 0.034 0.000 1.025 36 V CA -0.488 61.816 62.300 0.008 0.000 0.859 36 V CB 1.773 33.596 31.823 -0.000 0.000 0.988 36 V HN 0.635 nan 8.190 nan 0.000 0.431 37 T N 6.326 120.916 114.554 0.061 0.000 2.809 37 T HA 0.698 5.051 4.350 0.005 0.000 0.284 37 T C -0.448 174.362 174.700 0.183 0.000 0.992 37 T CA -0.152 62.029 62.100 0.134 0.000 0.957 37 T CB 0.928 69.913 68.868 0.195 0.000 0.942 37 T HN 0.401 nan 8.240 nan 0.000 0.439 38 I N 3.165 123.881 120.570 0.244 0.000 2.498 38 I HA 0.390 4.563 4.170 0.005 0.000 0.290 38 I C -0.082 176.326 176.117 0.484 0.000 1.032 38 I CA -0.870 60.619 61.300 0.314 0.000 1.073 38 I CB 1.780 39.909 38.000 0.214 0.000 1.251 38 I HN 0.574 nan 8.210 nan 0.000 0.426 39 H N 5.670 124.937 119.070 0.328 0.000 2.529 39 H HA 0.598 5.156 4.556 0.005 0.000 0.348 39 H C -1.456 174.118 175.328 0.410 0.000 1.152 39 H CA -0.701 55.532 56.048 0.309 0.000 1.202 39 H CB 2.439 32.376 29.762 0.291 0.000 1.562 39 H HN 0.571 nan 8.280 nan 0.000 0.515 40 Y N -1.335 119.129 120.300 0.273 0.000 2.656 40 Y HA 0.352 4.904 4.550 0.005 0.000 0.334 40 Y C -3.364 172.614 175.900 0.129 0.000 1.179 40 Y CA -3.298 54.942 58.100 0.233 0.000 1.050 40 Y CB 0.124 38.765 38.460 0.301 0.000 1.308 40 Y HN 0.321 nan 8.280 nan 0.000 0.456 41 P HA 0.083 nan 4.420 nan 0.000 0.258 41 P C 0.355 177.544 177.300 -0.186 0.000 1.172 41 P CA 1.296 64.353 63.100 -0.072 0.000 0.762 41 P CB 0.888 32.546 31.700 -0.070 0.000 0.764 42 A N 4.355 127.061 122.820 -0.190 0.000 2.024 42 A HA -0.232 4.090 4.320 0.005 0.000 0.220 42 A C 1.724 179.246 177.584 -0.104 0.000 1.164 42 A CA 2.129 54.057 52.037 -0.182 0.000 0.643 42 A CB -1.128 17.789 19.000 -0.137 0.000 0.806 42 A HN 0.636 nan 8.150 nan 0.000 0.451 43 D N -0.284 120.062 120.400 -0.090 0.000 2.117 43 D HA -0.176 4.467 4.640 0.005 0.000 0.198 43 D C 1.725 177.985 176.300 -0.067 0.000 0.982 43 D CA 1.440 55.399 54.000 -0.067 0.000 0.828 43 D CB -0.277 40.483 40.800 -0.068 0.000 0.967 43 D HN 0.432 nan 8.370 nan 0.000 0.464 44 K N 0.234 120.558 120.400 -0.126 0.000 2.288 44 K HA 0.112 4.434 4.320 0.005 0.000 0.201 44 K C 2.213 178.843 176.600 0.050 0.000 1.048 44 K CA 0.699 56.869 56.287 -0.195 0.000 0.956 44 K CB -0.050 32.051 32.500 -0.665 0.000 0.746 44 K HN 0.237 nan 8.250 nan 0.000 0.461 45 A N 1.458 124.358 122.820 0.133 0.000 1.902 45 A HA -0.169 4.154 4.320 0.005 0.000 0.217 45 A C 2.049 179.739 177.584 0.177 0.000 1.181 45 A CA 1.367 53.564 52.037 0.268 0.000 0.623 45 A CB -0.296 18.741 19.000 0.062 0.000 0.818 45 A HN 0.111 nan 8.150 nan 0.000 0.443 46 R N -0.190 120.362 120.500 0.086 0.000 2.316 46 R HA -0.030 4.313 4.340 0.005 0.000 0.202 46 R C 1.362 177.711 176.300 0.081 0.000 1.029 46 R CA 1.388 57.529 56.100 0.068 0.000 1.018 46 R CB -0.310 30.009 30.300 0.032 0.000 0.888 46 R HN 0.647 nan 8.270 nan 0.000 0.471 47 T N -4.121 110.496 114.554 0.106 0.000 3.214 47 T HA 0.124 4.476 4.350 0.005 0.000 0.264 47 T C 1.182 176.000 174.700 0.197 0.000 1.012 47 T CA -0.089 62.083 62.100 0.121 0.000 0.901 47 T CB 0.507 69.427 68.868 0.087 0.000 1.070 47 T HN -0.066 nan 8.240 nan 0.000 0.561 48 S N 2.003 117.826 115.700 0.205 0.000 2.603 48 S HA -0.025 4.448 4.470 0.005 0.000 0.229 48 S C 1.718 176.379 174.600 0.103 0.000 0.972 48 S CA 0.867 59.185 58.200 0.197 0.000 0.935 48 S CB -0.145 63.168 63.200 0.188 0.000 0.769 48 S HN 0.807 nan 8.310 nan 0.000 0.536 49 E N -0.881 119.373 120.200 0.090 0.000 2.641 49 E HA 0.123 4.476 4.350 0.005 0.000 0.224 49 E C -0.086 176.550 176.600 0.061 0.000 0.951 49 E CA 0.015 56.448 56.400 0.054 0.000 1.102 49 E CB -0.179 29.545 29.700 0.041 0.000 1.091 49 E HN 0.310 nan 8.360 nan 0.000 0.507 50 D N 1.116 121.568 120.400 0.087 0.000 2.324 50 D HA 0.216 4.859 4.640 0.005 0.000 0.212 50 D C 0.636 176.999 176.300 0.105 0.000 0.984 50 D CA 0.227 54.277 54.000 0.084 0.000 0.885 50 D CB 1.445 42.295 40.800 0.083 0.000 0.996 50 D HN 0.241 nan 8.370 nan 0.000 0.505 51 I N 2.077 122.738 120.570 0.153 0.000 2.436 51 I HA 0.116 4.289 4.170 0.005 0.000 0.289 51 I C 0.960 177.164 176.117 0.145 0.000 1.010 51 I CA -0.603 60.811 61.300 0.190 0.000 1.098 51 I CB 1.460 39.660 38.000 0.334 0.000 1.266 51 I HN -0.202 nan 8.210 nan 0.000 0.434 52 N N 4.326 123.086 118.700 0.100 0.000 2.331 52 N HA -0.153 4.590 4.740 0.005 0.000 0.180 52 N C 0.164 175.685 175.510 0.018 0.000 1.019 52 N CA 0.835 53.910 53.050 0.042 0.000 0.881 52 N CB -0.075 38.432 38.487 0.034 0.000 0.972 52 N HN 0.615 nan 8.380 nan 0.000 0.435 53 D N 1.332 121.781 120.400 0.083 0.000 2.494 53 D HA 0.234 4.877 4.640 0.005 0.000 0.249 53 D C 0.245 176.413 176.300 -0.219 0.000 1.223 53 D CA -0.041 53.997 54.000 0.063 0.000 0.865 53 D CB 0.041 41.002 40.800 0.268 0.000 0.974 53 D HN 0.440 nan 8.370 nan 0.000 0.491 54 A N 0.270 122.896 122.820 -0.323 0.000 2.406 54 A HA 0.225 4.548 4.320 0.005 0.000 0.243 54 A C 0.156 177.120 177.584 -1.033 0.000 1.082 54 A CA -0.388 51.199 52.037 -0.750 0.000 0.786 54 A CB 0.371 19.196 19.000 -0.291 0.000 1.029 54 A HN 0.402 nan 8.150 nan 0.000 0.495 55 L N 1.995 122.400 121.223 -1.363 0.000 2.261 55 L HA 0.216 4.559 4.340 0.005 0.000 0.289 55 L C -0.364 176.117 176.870 -0.649 0.000 1.059 55 L CA -0.407 53.661 54.840 -1.286 0.000 0.816 55 L CB 0.293 41.601 42.059 -1.251 0.000 1.191 55 L HN 0.769 nan 8.230 nan 0.000 0.431 56 N N 3.943 122.340 118.700 -0.505 0.000 2.501 56 N HA 0.064 4.806 4.740 0.005 0.000 0.245 56 N C 0.490 175.825 175.510 -0.291 0.000 0.974 56 N CA -0.457 52.359 53.050 -0.390 0.000 0.941 56 N CB 0.814 39.104 38.487 -0.328 0.000 1.122 56 N HN 0.503 nan 8.380 nan 0.000 0.507 57 Y N 2.725 122.932 120.300 -0.155 0.000 2.403 57 Y HA 0.052 4.605 4.550 0.005 0.000 0.291 57 Y C 1.892 177.746 175.900 -0.078 0.000 1.143 57 Y CA 0.880 58.917 58.100 -0.105 0.000 1.257 57 Y CB -0.271 38.152 38.460 -0.062 0.000 0.984 57 Y HN 0.391 nan 8.280 nan 0.000 0.550 58 R N 0.311 120.640 120.500 -0.285 0.000 2.066 58 R HA -0.095 4.248 4.340 0.005 0.000 0.232 58 R C 2.174 178.433 176.300 -0.069 0.000 1.131 58 R CA 2.030 58.057 56.100 -0.121 0.000 0.955 58 R CB -0.488 29.663 30.300 -0.249 0.000 0.851 58 R HN 0.399 nan 8.270 nan 0.000 0.432 59 T N 0.538 115.019 114.554 -0.121 0.000 2.708 59 T HA -0.120 4.233 4.350 0.005 0.000 0.266 59 T C 1.907 176.574 174.700 -0.053 0.000 1.037 59 T CA 1.453 63.501 62.100 -0.086 0.000 1.146 59 T CB -0.201 68.600 68.868 -0.111 0.000 0.865 59 T HN -0.002 nan 8.240 nan 0.000 0.435 60 V N 1.779 121.660 119.914 -0.054 0.000 2.282 60 V HA -0.239 3.884 4.120 0.005 0.000 0.249 60 V C 2.766 178.856 176.094 -0.006 0.000 1.057 60 V CA 2.273 64.552 62.300 -0.034 0.000 1.032 60 V CB -1.364 30.443 31.823 -0.027 0.000 0.645 60 V HN 0.553 nan 8.190 nan 0.000 0.447 61 T N -0.390 114.178 114.554 0.023 0.000 2.674 61 T HA -0.257 4.095 4.350 0.005 0.000 0.265 61 T C 1.942 176.654 174.700 0.021 0.000 1.039 61 T CA 1.848 63.967 62.100 0.032 0.000 1.150 61 T CB -0.283 68.624 68.868 0.064 0.000 0.864 61 T HN 0.472 nan 8.240 nan 0.000 0.427 62 K N 0.988 121.395 120.400 0.012 0.000 2.044 62 K HA -0.226 4.097 4.320 0.005 0.000 0.210 62 K C 2.101 178.712 176.600 0.019 0.000 1.049 62 K CA 1.676 57.969 56.287 0.010 0.000 0.927 62 K CB -0.172 32.325 32.500 -0.005 0.000 0.713 62 K HN 0.172 nan 8.250 nan 0.000 0.443 63 N N 1.058 119.764 118.700 0.009 0.000 2.058 63 N HA -0.155 4.588 4.740 0.005 0.000 0.191 63 N C 1.972 177.514 175.510 0.053 0.000 1.037 63 N CA 1.556 54.618 53.050 0.020 0.000 0.848 63 N CB -0.390 38.089 38.487 -0.013 0.000 1.021 63 N HN 0.259 nan 8.380 nan 0.000 0.422 64 I N 1.241 121.832 120.570 0.035 0.000 2.118 64 I HA -0.290 3.883 4.170 0.005 0.000 0.241 64 I C 2.107 178.278 176.117 0.091 0.000 1.070 64 I CA 1.123 62.457 61.300 0.056 0.000 1.327 64 I CB -0.391 37.621 38.000 0.020 0.000 1.034 64 I HN 0.066 nan 8.210 nan 0.000 0.405 65 I N 0.188 120.793 120.570 0.058 0.000 2.091 65 I HA -0.383 3.790 4.170 0.005 0.000 0.239 65 I C 2.773 178.933 176.117 0.073 0.000 1.061 65 I CA 1.712 63.042 61.300 0.051 0.000 1.317 65 I CB -0.567 37.452 38.000 0.033 0.000 1.031 65 I HN 0.364 nan 8.210 nan 0.000 0.401 66 Q N 0.167 120.013 119.800 0.076 0.000 2.077 66 Q HA -0.313 4.030 4.340 0.005 0.000 0.206 66 Q C 2.423 178.495 176.000 0.120 0.000 0.989 66 Q CA 2.033 57.885 55.803 0.080 0.000 0.853 66 Q CB -0.262 28.518 28.738 0.069 0.000 0.907 66 Q HN 0.570 nan 8.270 nan 0.000 0.418 67 H N -0.741 118.367 119.070 0.065 0.000 2.321 67 H HA -0.096 4.463 4.556 0.005 0.000 0.300 67 H C 1.958 177.407 175.328 0.203 0.000 1.087 67 H CA 1.713 57.826 56.048 0.108 0.000 1.319 67 H CB 0.205 30.026 29.762 0.098 0.000 1.379 67 H HN 0.192 nan 8.280 nan 0.000 0.501 68 V N 1.279 121.299 119.914 0.178 0.000 2.379 68 V HA -0.175 3.948 4.120 0.005 0.000 0.245 68 V C 2.248 178.438 176.094 0.159 0.000 1.044 68 V CA 1.894 64.283 62.300 0.149 0.000 1.036 68 V CB -0.382 31.463 31.823 0.037 0.000 0.664 68 V HN 0.429 nan 8.190 nan 0.000 0.453 69 E N 0.284 120.542 120.200 0.097 0.000 2.208 69 E HA -0.115 4.238 4.350 0.005 0.000 0.193 69 E C 1.174 177.835 176.600 0.102 0.000 0.988 69 E CA 0.939 57.391 56.400 0.086 0.000 0.828 69 E CB -0.181 29.549 29.700 0.051 0.000 0.763 69 E HN 0.701 nan 8.360 nan 0.000 0.478 70 N N 0.540 119.281 118.700 0.068 0.000 2.295 70 N HA 0.094 4.836 4.740 0.005 0.000 0.221 70 N C -0.684 174.805 175.510 -0.035 0.000 1.129 70 N CA -0.185 52.882 53.050 0.028 0.000 0.836 70 N CB 0.310 38.803 38.487 0.011 0.000 1.040 70 N HN 0.034 nan 8.380 nan 0.000 0.494 71 N N -0.272 118.421 118.700 -0.010 0.000 2.853 71 N HA 0.410 5.153 4.740 0.005 0.000 0.258 71 N C -1.321 174.120 175.510 -0.114 0.000 1.444 71 N CA -0.704 52.211 53.050 -0.226 0.000 0.837 71 N CB 1.759 39.860 38.487 -0.645 0.000 1.489 71 N HN -0.090 nan 8.380 nan 0.000 0.529 72 R N 0.641 120.907 120.500 -0.391 0.000 2.561 72 R HA 0.522 4.865 4.340 0.005 0.000 0.297 72 R C -1.463 174.617 176.300 -0.367 0.000 0.969 72 R CA -0.553 55.471 56.100 -0.127 0.000 0.879 72 R CB 1.218 31.411 30.300 -0.180 0.000 1.178 72 R HN 0.355 nan 8.270 nan 0.000 0.445 73 F N -0.149 119.835 119.950 0.057 0.000 2.546 73 F HA 0.254 4.783 4.527 0.003 0.000 0.320 73 F C 1.467 177.290 175.800 0.039 0.000 1.076 73 F CA -0.787 57.234 58.000 0.036 0.000 0.928 73 F CB 2.096 41.118 39.000 0.038 0.000 1.189 73 F HN 0.516 nan 8.300 nan 0.000 0.465 74 S N 0.769 116.582 115.700 0.188 0.000 2.371 74 S HA 0.213 4.686 4.470 0.005 0.000 0.221 74 S C 0.133 174.801 174.600 0.114 0.000 1.036 74 S CA 0.602 58.871 58.200 0.115 0.000 0.965 74 S CB 0.013 63.254 63.200 0.068 0.000 0.845 74 S HN 0.353 nan 8.310 nan 0.000 0.475 75 L N 0.026 121.325 121.223 0.128 0.000 2.371 75 L HA 0.505 4.848 4.340 0.005 0.000 0.262 75 L C 0.799 177.715 176.870 0.078 0.000 1.006 75 L CA -0.508 54.384 54.840 0.087 0.000 0.818 75 L CB 1.495 43.594 42.059 0.067 0.000 1.354 75 L HN 0.069 nan 8.230 nan 0.000 0.415 76 L N 0.342 121.586 121.223 0.036 0.000 2.083 76 L HA -0.206 4.137 4.340 0.005 0.000 0.209 76 L C 1.697 178.569 176.870 0.003 0.000 1.083 76 L CA 1.252 56.090 54.840 -0.003 0.000 0.752 76 L CB 0.201 42.253 42.059 -0.012 0.000 0.899 76 L HN 0.796 nan 8.230 nan 0.000 0.433 77 E N -0.169 120.047 120.200 0.027 0.000 2.058 77 E HA -0.263 4.090 4.350 0.005 0.000 0.194 77 E C 2.066 178.697 176.600 0.052 0.000 0.997 77 E CA 1.256 57.675 56.400 0.033 0.000 0.801 77 E CB -0.065 29.657 29.700 0.037 0.000 0.746 77 E HN 0.142 nan 8.360 nan 0.000 0.450 78 K N 0.279 120.732 120.400 0.088 0.000 2.009 78 K HA -0.120 4.203 4.320 0.005 0.000 0.210 78 K C 1.950 178.648 176.600 0.162 0.000 1.049 78 K CA 0.852 57.223 56.287 0.141 0.000 0.929 78 K CB -0.604 32.012 32.500 0.194 0.000 0.714 78 K HN 0.096 nan 8.250 nan 0.000 0.440 79 L N 0.712 122.001 121.223 0.111 0.000 2.012 79 L HA -0.200 4.143 4.340 0.005 0.000 0.210 79 L C 1.718 178.538 176.870 -0.084 0.000 1.073 79 L CA 2.144 56.907 54.840 -0.129 0.000 0.748 79 L CB -1.181 40.573 42.059 -0.508 0.000 0.891 79 L HN 0.243 nan 8.230 nan 0.000 0.431 80 T N -0.970 113.551 114.554 -0.055 0.000 2.746 80 T HA -0.246 4.107 4.350 0.005 0.000 0.267 80 T C 1.773 176.462 174.700 -0.018 0.000 1.039 80 T CA 1.630 63.705 62.100 -0.041 0.000 1.142 80 T CB -0.282 68.570 68.868 -0.027 0.000 0.866 80 T HN 0.410 nan 8.240 nan 0.000 0.444 81 Q N 1.334 121.140 119.800 0.009 0.000 2.050 81 Q HA -0.128 4.214 4.340 0.005 0.000 0.202 81 Q C 1.818 177.814 176.000 -0.007 0.000 0.980 81 Q CA 1.768 57.577 55.803 0.009 0.000 0.840 81 Q CB -0.618 28.139 28.738 0.031 0.000 0.898 81 Q HN 0.387 nan 8.270 nan 0.000 0.424 82 D N -0.943 119.479 120.400 0.036 0.000 2.133 82 D HA -0.172 4.471 4.640 0.005 0.000 0.192 82 D C 1.798 178.048 176.300 -0.084 0.000 1.001 82 D CA 1.815 55.826 54.000 0.018 0.000 0.844 82 D CB -0.208 40.741 40.800 0.249 0.000 0.944 82 D HN 0.196 nan 8.370 nan 0.000 0.447 83 V N 0.491 120.377 119.914 -0.047 0.000 2.358 83 V HA -0.182 3.941 4.120 0.005 0.000 0.246 83 V C 2.336 178.377 176.094 -0.088 0.000 1.047 83 V CA 1.011 63.271 62.300 -0.068 0.000 1.035 83 V CB -0.507 31.286 31.823 -0.050 0.000 0.658 83 V HN 0.176 nan 8.190 nan 0.000 0.452 84 L N 0.767 121.943 121.223 -0.079 0.000 2.042 84 L HA -0.181 4.162 4.340 0.005 0.000 0.210 84 L C 2.084 178.857 176.870 -0.162 0.000 1.076 84 L CA 2.061 56.843 54.840 -0.096 0.000 0.749 84 L CB -1.045 40.977 42.059 -0.061 0.000 0.893 84 L HN 0.300 nan 8.230 nan 0.000 0.432 85 D N -0.303 119.999 120.400 -0.163 0.000 2.144 85 D HA -0.176 4.467 4.640 0.005 0.000 0.199 85 D C 2.312 178.485 176.300 -0.212 0.000 0.984 85 D CA 1.847 55.719 54.000 -0.214 0.000 0.834 85 D CB -0.100 40.601 40.800 -0.165 0.000 0.955 85 D HN 0.469 nan 8.370 nan 0.000 0.465 86 I N 0.952 121.415 120.570 -0.179 0.000 2.394 86 I HA -0.185 3.987 4.170 0.005 0.000 0.251 86 I C 2.461 178.500 176.117 -0.130 0.000 1.136 86 I CA 0.699 61.905 61.300 -0.157 0.000 1.425 86 I CB -0.172 37.736 38.000 -0.154 0.000 1.079 86 I HN -0.089 nan 8.210 nan 0.000 0.425 87 A N 1.949 124.693 122.820 -0.127 0.000 1.873 87 A HA -0.173 4.150 4.320 0.005 0.000 0.215 87 A C 2.265 179.776 177.584 -0.121 0.000 1.186 87 A CA 1.395 53.372 52.037 -0.099 0.000 0.616 87 A CB -0.527 18.426 19.000 -0.077 0.000 0.823 87 A HN 0.516 nan 8.150 nan 0.000 0.442 88 R N 0.133 120.503 120.500 -0.216 0.000 2.325 88 R HA 0.147 4.490 4.340 0.005 0.000 0.214 88 R C 1.243 177.343 176.300 -0.334 0.000 0.961 88 R CA 0.816 56.717 56.100 -0.332 0.000 1.086 88 R CB -0.296 29.571 30.300 -0.723 0.000 1.037 88 R HN 0.673 nan 8.270 nan 0.000 0.493 89 E N 0.951 121.027 120.200 -0.206 0.000 2.106 89 E HA -0.166 4.187 4.350 0.005 0.000 0.192 89 E C 0.068 176.622 176.600 -0.076 0.000 0.984 89 E CA 0.476 56.783 56.400 -0.153 0.000 0.806 89 E CB 0.015 29.645 29.700 -0.117 0.000 0.750 89 E HN 0.429 nan 8.360 nan 0.000 0.458 90 H N 0.962 119.942 119.070 -0.150 0.000 2.848 90 H HA -0.055 4.504 4.556 0.005 0.000 0.341 90 H C 1.116 176.402 175.328 -0.070 0.000 1.060 90 H CA 0.629 56.574 56.048 -0.171 0.000 1.444 90 H CB 0.626 30.203 29.762 -0.309 0.000 1.446 90 H HN 0.390 nan 8.280 nan 0.000 0.583 91 H N 3.061 121.938 119.070 -0.322 0.000 2.557 91 H HA -0.126 4.433 4.556 0.005 0.000 0.287 91 H C 0.655 176.212 175.328 0.383 0.000 1.043 91 H CA 0.494 56.549 56.048 0.011 0.000 1.226 91 H CB -0.105 29.633 29.762 -0.039 0.000 1.361 91 H HN 0.539 nan 8.280 nan 0.000 0.592 92 W N 1.488 122.838 121.300 0.083 0.000 2.942 92 W HA 0.203 4.865 4.660 0.005 0.000 0.263 92 W C 0.545 177.219 176.519 0.258 0.000 1.296 92 W CA -0.755 56.703 57.345 0.188 0.000 1.504 92 W CB -0.262 29.279 29.460 0.135 0.000 1.096 92 W HN -0.132 nan 8.180 nan 0.000 0.639 93 V N 2.317 122.510 119.914 0.465 0.000 2.452 93 V HA -0.089 4.034 4.120 0.005 0.000 0.286 93 V C 1.296 177.705 176.094 0.525 0.000 0.995 93 V CA 1.108 63.663 62.300 0.425 0.000 1.116 93 V CB 0.049 32.032 31.823 0.267 0.000 0.954 93 V HN 0.044 nan 8.190 nan 0.000 0.473 94 T N 3.802 118.636 114.554 0.467 0.000 2.894 94 T HA 0.040 4.393 4.350 0.005 0.000 0.258 94 T C -0.001 174.903 174.700 0.340 0.000 1.043 94 T CA 1.201 63.514 62.100 0.356 0.000 1.141 94 T CB 0.008 69.049 68.868 0.287 0.000 0.873 94 T HN 0.628 nan 8.240 nan 0.000 0.449 95 Y N 0.147 120.583 120.300 0.227 0.000 2.513 95 Y HA 0.588 5.141 4.550 0.005 0.000 0.340 95 Y C -1.769 174.260 175.900 0.215 0.000 1.055 95 Y CA -1.637 56.522 58.100 0.099 0.000 1.020 95 Y CB 1.275 39.571 38.460 -0.273 0.000 1.301 95 Y HN 0.039 nan 8.280 nan 0.000 0.453 96 A N 4.778 127.305 122.820 -0.488 0.000 2.455 96 A HA 0.671 4.994 4.320 0.005 0.000 0.300 96 A C -1.670 175.602 177.584 -0.520 0.000 1.040 96 A CA -0.666 51.181 52.037 -0.316 0.000 0.697 96 A CB 1.784 20.761 19.000 -0.039 0.000 1.265 96 A HN 0.752 nan 8.150 nan 0.000 0.407 97 E N 1.207 121.228 120.200 -0.299 0.000 2.317 97 E HA 0.690 5.043 4.350 0.005 0.000 0.270 97 E C -1.887 174.682 176.600 -0.051 0.000 0.885 97 E CA -0.591 55.711 56.400 -0.164 0.000 0.760 97 E CB 2.309 31.976 29.700 -0.054 0.000 1.227 97 E HN 0.461 nan 8.360 nan 0.000 0.434 98 V N 3.299 123.195 119.914 -0.031 0.000 2.569 98 V HA 0.327 4.450 4.120 0.005 0.000 0.301 98 V C -0.875 175.212 176.094 -0.012 0.000 1.044 98 V CA -0.735 61.552 62.300 -0.022 0.000 0.874 98 V CB 1.770 33.572 31.823 -0.035 0.000 1.002 98 V HN 0.715 nan 8.190 nan 0.000 0.424 99 E N 4.956 125.150 120.200 -0.010 0.000 2.199 99 E HA 0.681 5.034 4.350 0.005 0.000 0.265 99 E C -1.628 174.956 176.600 -0.026 0.000 0.882 99 E CA -0.636 55.757 56.400 -0.011 0.000 0.759 99 E CB 1.847 31.547 29.700 0.000 0.000 1.148 99 E HN 0.678 nan 8.360 nan 0.000 0.412 100 I N 3.884 124.433 120.570 -0.035 0.000 2.410 100 I HA 0.247 4.420 4.170 0.005 0.000 0.286 100 I C -1.000 175.086 176.117 -0.053 0.000 1.009 100 I CA -0.824 60.445 61.300 -0.052 0.000 1.111 100 I CB 1.831 39.788 38.000 -0.072 0.000 1.262 100 I HN 0.515 nan 8.210 nan 0.000 0.443 101 D N 5.697 126.062 120.400 -0.058 0.000 2.256 101 D HA 0.197 4.839 4.640 0.005 0.000 0.250 101 D C -0.126 176.126 176.300 -0.080 0.000 1.093 101 D CA -0.313 53.647 54.000 -0.067 0.000 0.882 101 D CB 1.297 42.052 40.800 -0.075 0.000 1.185 101 D HN 0.311 nan 8.370 nan 0.000 0.437 102 K N 3.512 123.864 120.400 -0.079 0.000 2.354 102 K HA 0.180 4.503 4.320 0.005 0.000 0.257 102 K C -0.896 175.638 176.600 -0.109 0.000 1.062 102 K CA -0.807 55.433 56.287 -0.078 0.000 0.971 102 K CB 0.311 32.779 32.500 -0.053 0.000 1.305 102 K HN 0.245 nan 8.250 nan 0.000 0.449 103 L N 5.319 126.451 121.223 -0.153 0.000 2.540 103 L HA -0.042 4.301 4.340 0.005 0.000 0.276 103 L C 0.294 177.014 176.870 -0.249 0.000 1.212 103 L CA 0.897 55.550 54.840 -0.311 0.000 0.893 103 L CB -0.670 41.201 42.059 -0.313 0.000 1.138 103 L HN 0.737 nan 8.230 nan 0.000 0.491 104 H N 1.885 120.942 119.070 -0.023 0.000 2.591 104 H HA -0.205 4.353 4.556 0.004 0.000 0.325 104 H C 1.060 176.366 175.328 -0.037 0.000 1.096 104 H CA 0.712 56.742 56.048 -0.029 0.000 1.108 104 H CB -1.247 28.498 29.762 -0.028 0.000 1.590 104 H HN 0.724 nan 8.280 nan 0.000 0.399 105 A N 0.398 123.226 122.820 0.014 0.000 2.014 105 A HA 0.202 4.525 4.320 0.005 0.000 0.210 105 A C 0.946 178.525 177.584 -0.009 0.000 1.188 105 A CA 0.352 52.389 52.037 -0.000 0.000 0.731 105 A CB 0.793 19.783 19.000 -0.016 0.000 0.858 105 A HN 0.165 nan 8.150 nan 0.000 0.464 106 L N 1.142 122.359 121.223 -0.009 0.000 2.307 106 L HA 0.380 4.723 4.340 0.005 0.000 0.284 106 L C 0.368 177.199 176.870 -0.064 0.000 1.023 106 L CA -0.475 54.347 54.840 -0.031 0.000 0.810 106 L CB 1.307 43.362 42.059 -0.007 0.000 1.231 106 L HN 0.512 nan 8.230 nan 0.000 0.423 107 R N 2.731 123.116 120.500 -0.192 0.000 2.438 107 R HA 0.350 4.693 4.340 0.005 0.000 0.287 107 R C -0.849 175.178 176.300 -0.455 0.000 1.077 107 R CA -0.264 55.585 56.100 -0.419 0.000 1.034 107 R CB 0.249 30.119 30.300 -0.716 0.000 0.993 107 R HN 0.527 nan 8.270 nan 0.000 0.459 108 Y N -1.553 118.767 120.300 0.034 0.000 4.950 108 Y HA -0.223 4.331 4.550 0.006 0.000 0.263 108 Y C -0.297 175.627 175.900 0.040 0.000 0.909 108 Y CA 0.275 58.392 58.100 0.029 0.000 1.862 108 Y CB -2.163 36.309 38.460 0.019 0.000 1.328 108 Y HN 0.953 nan 8.280 nan 0.000 0.547 109 A N -0.356 122.552 122.820 0.147 0.000 2.386 109 A HA 0.733 5.055 4.320 0.005 0.000 0.311 109 A C 0.641 178.299 177.584 0.124 0.000 1.068 109 A CA -0.190 51.913 52.037 0.111 0.000 0.743 109 A CB 0.954 19.995 19.000 0.068 0.000 1.258 109 A HN -0.049 nan 8.150 nan 0.000 0.429 110 D N 0.699 121.152 120.400 0.089 0.000 2.097 110 D HA 0.024 4.667 4.640 0.005 0.000 0.195 110 D C 1.078 177.320 176.300 -0.097 0.000 0.989 110 D CA 2.487 56.524 54.000 0.062 0.000 0.827 110 D CB 0.081 40.897 40.800 0.027 0.000 0.966 110 D HN 0.820 nan 8.370 nan 0.000 0.456 111 S N -2.269 113.390 115.700 -0.068 0.000 2.656 111 S HA 0.454 4.927 4.470 0.005 0.000 0.265 111 S C -1.529 173.042 174.600 -0.048 0.000 1.132 111 S CA -1.008 57.129 58.200 -0.105 0.000 0.819 111 S CB 1.660 64.771 63.200 -0.149 0.000 1.119 111 S HN 0.019 nan 8.310 nan 0.000 0.476 112 V N 1.579 121.464 119.914 -0.048 0.000 2.709 112 V HA 0.906 5.029 4.120 0.005 0.000 0.308 112 V C -0.614 175.460 176.094 -0.033 0.000 1.062 112 V CA 0.475 62.760 62.300 -0.026 0.000 0.901 112 V CB 1.709 33.522 31.823 -0.016 0.000 1.003 112 V HN 1.757 nan 8.190 nan 0.000 0.425 113 S N 6.025 121.711 115.700 -0.023 0.000 2.634 113 S HA 0.872 5.345 4.470 0.005 0.000 0.296 113 S C -0.831 173.761 174.600 -0.014 0.000 1.104 113 S CA -0.855 57.331 58.200 -0.024 0.000 0.920 113 S CB 1.947 65.132 63.200 -0.024 0.000 1.111 113 S HN 1.181 nan 8.310 nan 0.000 0.493 114 M N 2.048 121.638 119.600 -0.015 0.000 2.197 114 M HA 0.576 5.059 4.480 0.005 0.000 0.301 114 M C -1.455 174.843 176.300 -0.004 0.000 0.987 114 M CA 0.206 55.502 55.300 -0.007 0.000 0.921 114 M CB 1.894 34.489 32.600 -0.010 0.000 1.569 114 M HN 0.792 nan 8.290 nan 0.000 0.431 115 T N 5.990 120.548 114.554 0.007 0.000 2.807 115 T HA 0.765 5.118 4.350 0.005 0.000 0.279 115 T C -0.861 173.852 174.700 0.022 0.000 0.993 115 T CA -0.607 61.502 62.100 0.014 0.000 0.970 115 T CB 0.986 69.870 68.868 0.026 0.000 0.950 115 T HN 0.650 nan 8.240 nan 0.000 0.441 116 L N 2.298 123.532 121.223 0.019 0.000 2.393 116 L HA 0.792 5.134 4.340 0.005 0.000 0.260 116 L C -0.110 176.774 176.870 0.024 0.000 1.002 116 L CA -0.848 54.010 54.840 0.029 0.000 0.818 116 L CB 2.441 44.514 42.059 0.024 0.000 1.369 116 L HN 0.844 nan 8.230 nan 0.000 0.412 117 S N -0.402 115.326 115.700 0.048 0.000 2.685 117 S HA 0.742 5.214 4.470 0.005 0.000 0.282 117 S C -1.819 172.856 174.600 0.125 0.000 1.159 117 S CA -0.787 57.422 58.200 0.014 0.000 0.833 117 S CB 2.402 65.630 63.200 0.047 0.000 1.151 117 S HN 0.662 nan 8.310 nan 0.000 0.485 118 W N 0.646 121.835 121.300 -0.184 0.000 3.256 118 W HA 0.610 5.273 4.660 0.004 0.000 0.324 118 W C -1.550 174.969 176.519 -0.001 0.000 1.196 118 W CA -0.221 57.080 57.345 -0.073 0.000 1.206 118 W CB 1.551 30.963 29.460 -0.080 0.000 1.385 118 W HN 0.756 nan 8.180 nan 0.000 0.522 119 Q N 3.925 123.252 119.800 -0.788 0.000 2.359 119 Q HA 0.677 5.019 4.340 0.005 0.000 0.275 119 Q C -0.305 174.932 176.000 -1.272 0.000 1.082 119 Q CA -0.739 54.645 55.803 -0.699 0.000 0.849 119 Q CB 2.472 31.022 28.738 -0.313 0.000 1.377 119 Q HN 0.807 nan 8.270 nan 0.000 0.452 120 R N 0.000 120.098 120.500 -0.670 0.000 2.786 120 R HA 0.000 4.343 4.340 0.005 0.000 0.208 120 R CA 0.000 55.836 56.100 -0.440 0.000 0.921 120 R CB 0.000 30.096 30.300 -0.341 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535