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_E 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 0.000 177.563 177.584 -0.034 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 3 Q N 0.584 120.360 119.800 -0.040 0.000 2.644 3 Q HA 0.503 4.842 4.340 -0.002 0.000 0.245 3 Q C -2.359 173.610 176.000 -0.052 0.000 1.064 3 Q CA -1.575 54.205 55.803 -0.039 0.000 0.860 3 Q CB 0.597 29.313 28.738 -0.035 0.000 1.145 3 Q HN 0.443 nan 8.270 nan 0.000 0.515 4 P HA -0.055 nan 4.420 nan 0.000 0.207 4 P C -1.326 175.925 177.300 -0.080 0.000 1.333 4 P CA 0.517 63.573 63.100 -0.072 0.000 0.881 4 P CB -0.139 31.526 31.700 -0.058 0.000 1.634 5 A N 0.901 123.664 122.820 -0.095 0.000 2.499 5 A HA 0.660 4.979 4.320 -0.002 0.000 0.280 5 A C -0.177 177.297 177.584 -0.184 0.000 1.135 5 A CA -0.575 51.404 52.037 -0.098 0.000 0.744 5 A CB 1.081 20.076 19.000 -0.009 0.000 1.213 5 A HN 0.241 nan 8.150 nan 0.000 0.434 6 A N 3.122 125.766 122.820 -0.293 0.000 2.320 6 A HA 0.697 5.016 4.320 -0.002 0.000 0.287 6 A C -0.213 177.271 177.584 -0.166 0.000 1.181 6 A CA -0.187 51.669 52.037 -0.302 0.000 0.831 6 A CB -0.109 18.546 19.000 -0.575 0.000 1.102 6 A HN 0.762 nan 8.150 nan 0.000 0.513 7 I N 3.458 123.948 120.570 -0.134 0.000 2.339 7 I HA 0.330 4.499 4.170 -0.002 0.000 0.290 7 I C -0.444 175.692 176.117 0.031 0.000 0.994 7 I CA -0.154 61.075 61.300 -0.118 0.000 1.191 7 I CB 1.356 39.203 38.000 -0.255 0.000 1.343 7 I HN 0.498 nan 8.210 nan 0.000 0.458 8 I N 6.612 127.251 120.570 0.116 0.000 2.354 8 I HA 0.404 4.573 4.170 -0.002 0.000 0.292 8 I C -0.035 176.103 176.117 0.036 0.000 0.989 8 I CA -0.514 60.833 61.300 0.078 0.000 1.188 8 I CB 1.144 39.213 38.000 0.115 0.000 1.342 8 I HN 0.499 nan 8.210 nan 0.000 0.457 9 R N 6.822 127.307 120.500 -0.024 0.000 2.480 9 R HA 0.594 4.933 4.340 -0.002 0.000 0.306 9 R C -1.023 175.233 176.300 -0.074 0.000 0.958 9 R CA -0.712 55.374 56.100 -0.023 0.000 0.861 9 R CB 2.161 32.452 30.300 -0.014 0.000 1.171 9 R HN 0.542 nan 8.270 nan 0.000 0.445 10 I N 4.076 124.615 120.570 -0.052 0.000 2.337 10 I HA 0.219 4.388 4.170 -0.002 0.000 0.285 10 I C -0.196 175.897 176.117 -0.039 0.000 1.041 10 I CA -0.464 60.797 61.300 -0.064 0.000 1.199 10 I CB 1.032 39.009 38.000 -0.038 0.000 1.370 10 I HN 0.305 nan 8.210 nan 0.000 0.470 11 K N 5.620 125.993 120.400 -0.044 0.000 2.227 11 K HA 0.330 4.649 4.320 -0.002 0.000 0.280 11 K C -0.087 176.497 176.600 -0.026 0.000 1.041 11 K CA -0.458 55.811 56.287 -0.030 0.000 0.905 11 K CB 0.464 32.946 32.500 -0.029 0.000 1.068 11 K HN 0.507 nan 8.250 nan 0.000 0.470 12 N N 1.578 120.265 118.700 -0.022 0.000 2.671 12 N HA -0.223 4.516 4.740 -0.002 0.000 0.261 12 N C -1.043 174.454 175.510 -0.023 0.000 1.053 12 N CA -0.165 52.871 53.050 -0.023 0.000 0.732 12 N CB -0.792 37.683 38.487 -0.020 0.000 0.887 12 N HN 0.318 nan 8.380 nan 0.000 0.546 13 L N 1.250 122.459 121.223 -0.023 0.000 2.369 13 L HA 0.200 4.539 4.340 -0.002 0.000 0.279 13 L C 0.287 177.142 176.870 -0.026 0.000 1.108 13 L CA 0.175 55.003 54.840 -0.020 0.000 0.852 13 L CB 0.405 42.453 42.059 -0.017 0.000 1.169 13 L HN 0.106 nan 8.230 nan 0.000 0.452 14 R N 5.557 126.043 120.500 -0.023 0.000 2.255 14 R HA 0.647 4.986 4.340 -0.002 0.000 0.326 14 R C -1.175 175.107 176.300 -0.030 0.000 0.986 14 R CA -0.782 55.301 56.100 -0.029 0.000 0.847 14 R CB 1.076 31.361 30.300 -0.024 0.000 1.111 14 R HN 0.417 nan 8.270 nan 0.000 0.452 15 L N 1.656 122.855 121.223 -0.040 0.000 2.322 15 L HA 0.577 4.916 4.340 -0.002 0.000 0.252 15 L C -0.243 176.590 176.870 -0.061 0.000 1.055 15 L CA -0.895 53.919 54.840 -0.044 0.000 0.849 15 L CB 1.898 43.933 42.059 -0.040 0.000 1.446 15 L HN 0.488 nan 8.230 nan 0.000 0.416 16 R N -0.720 119.734 120.500 -0.076 0.000 2.686 16 R HA 0.818 5.157 4.340 -0.002 0.000 0.283 16 R C -1.200 175.006 176.300 -0.155 0.000 0.978 16 R CA -0.482 55.549 56.100 -0.115 0.000 0.897 16 R CB 2.294 32.519 30.300 -0.125 0.000 1.192 16 R HN 0.714 nan 8.270 nan 0.000 0.457 17 T N 1.242 115.674 114.554 -0.203 0.000 2.700 17 T HA 0.400 4.749 4.350 -0.002 0.000 0.307 17 T C -1.714 172.825 174.700 -0.269 0.000 1.580 17 T CA -0.652 61.308 62.100 -0.235 0.000 0.992 17 T CB 0.505 69.380 68.868 0.011 0.000 1.577 17 T HN 0.256 nan 8.240 nan 0.000 0.496 18 F N 2.262 122.279 119.950 0.112 0.000 2.424 18 F HA 0.648 5.174 4.527 -0.002 0.000 0.356 18 F C 0.399 176.287 175.800 0.146 0.000 1.110 18 F CA -0.504 57.552 58.000 0.092 0.000 1.161 18 F CB 0.504 39.533 39.000 0.048 0.000 1.115 18 F HN 0.237 nan 8.300 nan 0.000 0.507 19 I N 3.046 123.763 120.570 0.246 0.000 2.534 19 I HA 0.737 4.906 4.170 -0.002 0.000 0.286 19 I C 0.022 176.223 176.117 0.140 0.000 1.094 19 I CA -0.586 60.832 61.300 0.197 0.000 1.055 19 I CB 1.737 39.804 38.000 0.112 0.000 1.225 19 I HN 0.761 nan 8.210 nan 0.000 0.435 20 G N 5.453 114.330 108.800 0.128 0.000 2.357 20 G HA2 0.046 4.005 3.960 -0.002 0.000 0.643 20 G HA3 0.046 4.005 3.960 -0.002 0.000 0.643 20 G C -0.231 174.712 174.900 0.071 0.000 1.358 20 G CA -0.375 44.776 45.100 0.086 0.000 0.986 20 G HN 0.562 nan 8.290 nan 0.000 0.620 21 I N -2.329 118.269 120.570 0.047 0.000 4.139 21 I HA 0.351 4.520 4.170 -0.002 0.000 0.320 21 I C 0.920 177.051 176.117 0.022 0.000 1.290 21 I CA 0.299 61.616 61.300 0.028 0.000 1.253 21 I CB -0.865 37.147 38.000 0.019 0.000 1.122 21 I HN 0.400 nan 8.210 nan 0.000 0.421 22 K N 2.659 123.076 120.400 0.028 0.000 2.469 22 K HA -0.015 4.304 4.320 -0.002 0.000 0.274 22 K C 1.103 177.718 176.600 0.026 0.000 0.983 22 K CA -0.095 56.206 56.287 0.024 0.000 0.974 22 K CB 1.196 33.711 32.500 0.025 0.000 0.913 22 K HN 0.097 nan 8.250 nan 0.000 0.493 23 E N 2.277 122.487 120.200 0.017 0.000 2.086 23 E HA -0.318 4.031 4.350 -0.002 0.000 0.205 23 E C 1.755 178.374 176.600 0.031 0.000 1.027 23 E CA 1.794 58.204 56.400 0.016 0.000 0.830 23 E CB 0.038 29.745 29.700 0.010 0.000 0.751 23 E HN 0.662 nan 8.360 nan 0.000 0.456 24 E N 0.599 120.820 120.200 0.036 0.000 2.031 24 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 24 E C 1.985 178.632 176.600 0.078 0.000 0.994 24 E CA 1.128 57.557 56.400 0.048 0.000 0.800 24 E CB 0.042 29.762 29.700 0.035 0.000 0.752 24 E HN 0.283 nan 8.360 nan 0.000 0.447 25 E N 0.407 120.653 120.200 0.076 0.000 2.130 25 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 25 E C 2.283 178.996 176.600 0.188 0.000 0.998 25 E CA 1.551 58.016 56.400 0.109 0.000 0.806 25 E CB -0.364 29.387 29.700 0.084 0.000 0.738 25 E HN 0.582 nan 8.360 nan 0.000 0.459 26 I N -1.874 118.776 120.570 0.133 0.000 3.226 26 I HA 0.027 4.196 4.170 -0.002 0.000 0.277 26 I C 1.510 177.675 176.117 0.080 0.000 1.243 26 I CA 0.529 61.886 61.300 0.096 0.000 1.459 26 I CB 0.046 38.036 38.000 -0.018 0.000 1.093 26 I HN -0.118 nan 8.210 nan 0.000 0.453 27 N N 1.689 120.470 118.700 0.134 0.000 2.402 27 N HA 0.073 4.812 4.740 -0.002 0.000 0.174 27 N C -0.328 175.345 175.510 0.271 0.000 1.027 27 N CA 0.444 53.574 53.050 0.134 0.000 0.891 27 N CB 0.090 38.619 38.487 0.070 0.000 1.016 27 N HN 0.535 nan 8.380 nan 0.000 0.439 28 N N -0.017 118.843 118.700 0.268 0.000 2.269 28 N HA 0.311 5.050 4.740 -0.002 0.000 0.304 28 N C -0.762 174.766 175.510 0.030 0.000 1.072 28 N CA -0.617 52.534 53.050 0.168 0.000 0.802 28 N CB 2.095 40.625 38.487 0.072 0.000 1.348 28 N HN -0.101 nan 8.380 nan 0.000 0.484 29 R N 1.222 121.578 120.500 -0.240 0.000 2.641 29 R HA 0.181 4.520 4.340 -0.002 0.000 0.269 29 R C -0.309 175.870 176.300 -0.202 0.000 1.074 29 R CA -0.009 55.798 56.100 -0.489 0.000 1.133 29 R CB 0.427 30.402 30.300 -0.541 0.000 1.029 29 R HN 0.497 nan 8.270 nan 0.000 0.488 30 Q N 0.454 120.151 119.800 -0.171 0.000 2.351 30 Q HA 0.229 4.568 4.340 -0.002 0.000 0.273 30 Q C -1.112 174.838 176.000 -0.083 0.000 1.077 30 Q CA -0.831 54.923 55.803 -0.082 0.000 0.843 30 Q CB 2.127 30.841 28.738 -0.040 0.000 1.367 30 Q HN 0.413 nan 8.270 nan 0.000 0.449 31 D N 2.261 122.629 120.400 -0.052 0.000 2.277 31 D HA 0.342 4.981 4.640 -0.002 0.000 0.249 31 D C -0.446 175.816 176.300 -0.064 0.000 1.134 31 D CA 0.109 54.077 54.000 -0.053 0.000 0.863 31 D CB 0.811 41.594 40.800 -0.029 0.000 1.143 31 D HN 0.422 nan 8.370 nan 0.000 0.458 32 I N -1.580 118.948 120.570 -0.070 0.000 2.934 32 I HA 0.624 4.793 4.170 -0.002 0.000 0.306 32 I C -1.051 175.026 176.117 -0.068 0.000 1.110 32 I CA -1.074 60.181 61.300 -0.075 0.000 1.019 32 I CB 2.258 40.207 38.000 -0.086 0.000 1.227 32 I HN -0.089 nan 8.210 nan 0.000 0.434 33 V N 5.161 125.035 119.914 -0.067 0.000 2.483 33 V HA 0.504 4.623 4.120 -0.002 0.000 0.297 33 V C -0.125 175.938 176.094 -0.052 0.000 1.027 33 V CA -0.349 61.918 62.300 -0.055 0.000 0.855 33 V CB 1.638 33.429 31.823 -0.053 0.000 0.995 33 V HN 0.543 nan 8.190 nan 0.000 0.424 34 I N 4.217 124.759 120.570 -0.046 0.000 2.377 34 I HA 0.484 4.653 4.170 -0.002 0.000 0.293 34 I C -0.351 175.747 176.117 -0.031 0.000 0.987 34 I CA -0.354 60.920 61.300 -0.043 0.000 1.185 34 I CB 1.782 39.754 38.000 -0.047 0.000 1.341 34 I HN 0.607 nan 8.210 nan 0.000 0.455 35 N N 4.347 123.032 118.700 -0.025 0.000 2.346 35 N HA 0.552 5.291 4.740 -0.002 0.000 0.289 35 N C -1.423 174.082 175.510 -0.008 0.000 1.027 35 N CA -0.416 52.625 53.050 -0.014 0.000 0.864 35 N CB 2.495 40.977 38.487 -0.007 0.000 1.370 35 N HN 0.172 nan 8.380 nan 0.000 0.481 36 V N 1.337 121.248 119.914 -0.004 0.000 2.540 36 V HA 0.581 4.700 4.120 -0.002 0.000 0.302 36 V C -0.272 175.841 176.094 0.032 0.000 1.035 36 V CA -0.555 61.747 62.300 0.003 0.000 0.873 36 V CB 1.851 33.668 31.823 -0.009 0.000 0.992 36 V HN 0.605 nan 8.190 nan 0.000 0.428 37 T N 6.017 120.608 114.554 0.062 0.000 2.812 37 T HA 0.700 5.049 4.350 -0.002 0.000 0.282 37 T C -0.475 174.338 174.700 0.188 0.000 0.990 37 T CA -0.147 62.037 62.100 0.141 0.000 0.960 37 T CB 0.995 69.988 68.868 0.208 0.000 0.948 37 T HN 0.414 nan 8.240 nan 0.000 0.438 38 I N 3.038 123.751 120.570 0.238 0.000 2.465 38 I HA 0.400 4.569 4.170 -0.002 0.000 0.291 38 I C -0.040 176.362 176.117 0.475 0.000 1.014 38 I CA -0.859 60.614 61.300 0.288 0.000 1.093 38 I CB 1.750 39.843 38.000 0.154 0.000 1.267 38 I HN 0.561 nan 8.210 nan 0.000 0.431 39 H N 5.498 124.768 119.070 0.334 0.000 2.529 39 H HA 0.608 5.162 4.556 -0.002 0.000 0.348 39 H C -1.507 174.110 175.328 0.483 0.000 1.152 39 H CA -0.666 55.608 56.048 0.377 0.000 1.202 39 H CB 2.523 32.499 29.762 0.358 0.000 1.562 39 H HN 0.555 nan 8.280 nan 0.000 0.515 40 Y N -1.533 118.929 120.300 0.269 0.000 2.620 40 Y HA 0.299 4.848 4.550 -0.001 0.000 0.331 40 Y C -3.427 172.541 175.900 0.114 0.000 1.173 40 Y CA -3.127 55.111 58.100 0.229 0.000 1.076 40 Y CB 0.018 38.660 38.460 0.303 0.000 1.336 40 Y HN 0.335 nan 8.280 nan 0.000 0.459 41 P HA 0.078 nan 4.420 nan 0.000 0.260 41 P C 0.417 177.494 177.300 -0.373 0.000 1.172 41 P CA 1.548 64.547 63.100 -0.169 0.000 0.760 41 P CB 0.870 32.493 31.700 -0.127 0.000 0.773 42 A N 4.899 127.543 122.820 -0.294 0.000 1.972 42 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 42 A C 1.796 179.252 177.584 -0.213 0.000 1.169 42 A CA 1.859 53.726 52.037 -0.282 0.000 0.635 42 A CB -0.864 18.027 19.000 -0.181 0.000 0.810 42 A HN 0.638 nan 8.150 nan 0.000 0.446 43 D N 0.105 120.399 120.400 -0.177 0.000 2.117 43 D HA -0.190 4.449 4.640 -0.002 0.000 0.198 43 D C 1.557 177.764 176.300 -0.156 0.000 0.982 43 D CA 1.382 55.300 54.000 -0.136 0.000 0.828 43 D CB -0.481 40.253 40.800 -0.111 0.000 0.967 43 D HN 0.464 nan 8.370 nan 0.000 0.464 44 K N 0.797 121.046 120.400 -0.252 0.000 2.283 44 K HA 0.025 4.344 4.320 -0.002 0.000 0.202 44 K C 2.313 178.826 176.600 -0.144 0.000 1.048 44 K CA 0.820 56.892 56.287 -0.358 0.000 0.948 44 K CB -0.056 31.925 32.500 -0.865 0.000 0.742 44 K HN 0.153 nan 8.250 nan 0.000 0.458 45 A N 1.510 124.279 122.820 -0.084 0.000 1.877 45 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 45 A C 2.090 179.732 177.584 0.097 0.000 1.186 45 A CA 1.418 53.509 52.037 0.090 0.000 0.620 45 A CB -0.338 18.594 19.000 -0.113 0.000 0.822 45 A HN 0.112 nan 8.150 nan 0.000 0.443 46 R N -0.755 119.756 120.500 0.018 0.000 2.237 46 R HA -0.019 4.320 4.340 -0.002 0.000 0.219 46 R C 1.581 177.913 176.300 0.053 0.000 1.080 46 R CA 1.552 57.670 56.100 0.030 0.000 0.995 46 R CB -0.482 29.817 30.300 -0.001 0.000 0.875 46 R HN 0.495 nan 8.270 nan 0.000 0.462 47 T N -1.001 113.589 114.554 0.059 0.000 3.100 47 T HA -0.020 4.329 4.350 -0.002 0.000 0.253 47 T C 1.541 176.347 174.700 0.176 0.000 1.118 47 T CA 0.774 62.926 62.100 0.087 0.000 1.058 47 T CB 0.005 68.898 68.868 0.041 0.000 0.953 47 T HN 0.209 nan 8.240 nan 0.000 0.515 48 S N 2.091 117.929 115.700 0.229 0.000 2.409 48 S HA -0.267 4.202 4.470 -0.002 0.000 0.237 48 S C 2.058 176.755 174.600 0.162 0.000 1.060 48 S CA 2.140 60.499 58.200 0.266 0.000 1.052 48 S CB -0.163 63.176 63.200 0.231 0.000 0.871 48 S HN 0.853 nan 8.310 nan 0.000 0.465 49 E N -0.525 119.745 120.200 0.116 0.000 2.276 49 E HA 0.000 4.349 4.350 -0.002 0.000 0.193 49 E C 1.412 178.057 176.600 0.076 0.000 0.983 49 E CA 0.675 57.121 56.400 0.078 0.000 0.861 49 E CB -0.339 29.395 29.700 0.057 0.000 0.817 49 E HN 0.529 nan 8.360 nan 0.000 0.485 50 D N 2.294 122.746 120.400 0.087 0.000 2.084 50 D HA -0.040 4.599 4.640 -0.002 0.000 0.196 50 D C 1.468 177.824 176.300 0.094 0.000 0.985 50 D CA 1.179 55.226 54.000 0.078 0.000 0.826 50 D CB 0.053 40.895 40.800 0.071 0.000 0.978 50 D HN 0.335 nan 8.370 nan 0.000 0.456 51 I N -0.260 120.393 120.570 0.139 0.000 2.566 51 I HA 0.204 4.373 4.170 -0.002 0.000 0.303 51 I C 0.862 177.069 176.117 0.151 0.000 0.983 51 I CA -0.814 60.584 61.300 0.163 0.000 1.235 51 I CB 1.383 39.524 38.000 0.236 0.000 1.386 51 I HN -0.235 nan 8.210 nan 0.000 0.494 52 N N 2.110 120.879 118.700 0.116 0.000 2.280 52 N HA -0.051 4.688 4.740 -0.002 0.000 0.192 52 N C 0.526 176.063 175.510 0.044 0.000 1.109 52 N CA 0.164 53.251 53.050 0.062 0.000 0.855 52 N CB -0.174 38.336 38.487 0.038 0.000 0.974 52 N HN 0.707 nan 8.380 nan 0.000 0.482 53 D N 1.598 122.068 120.400 0.117 0.000 2.263 53 D HA 0.063 4.702 4.640 -0.002 0.000 0.208 53 D C 0.560 176.750 176.300 -0.183 0.000 0.971 53 D CA 0.788 54.843 54.000 0.092 0.000 0.867 53 D CB -0.324 40.676 40.800 0.334 0.000 0.929 53 D HN 0.497 nan 8.370 nan 0.000 0.492 54 A N 0.570 123.235 122.820 -0.258 0.000 2.534 54 A HA -0.208 4.111 4.320 -0.002 0.000 0.264 54 A C 0.285 177.332 177.584 -0.895 0.000 0.960 54 A CA 0.363 52.066 52.037 -0.556 0.000 1.000 54 A CB -0.368 18.530 19.000 -0.170 0.000 0.798 54 A HN 0.437 nan 8.150 nan 0.000 0.413 55 L N 2.817 123.250 121.223 -1.317 0.000 2.361 55 L HA 0.189 4.528 4.340 -0.002 0.000 0.278 55 L C 0.221 176.718 176.870 -0.620 0.000 1.113 55 L CA -0.307 53.765 54.840 -1.280 0.000 0.849 55 L CB 0.295 41.634 42.059 -1.200 0.000 1.155 55 L HN 0.839 nan 8.230 nan 0.000 0.452 56 N N 4.007 122.417 118.700 -0.483 0.000 2.511 56 N HA 0.069 4.808 4.740 -0.002 0.000 0.249 56 N C 0.427 175.774 175.510 -0.271 0.000 0.971 56 N CA -0.495 52.338 53.050 -0.360 0.000 0.938 56 N CB 0.791 39.092 38.487 -0.310 0.000 1.131 56 N HN 0.521 nan 8.380 nan 0.000 0.505 57 Y N 2.567 122.771 120.300 -0.161 0.000 2.403 57 Y HA 0.028 4.577 4.550 -0.001 0.000 0.291 57 Y C 1.891 177.741 175.900 -0.085 0.000 1.143 57 Y CA 0.907 58.938 58.100 -0.115 0.000 1.257 57 Y CB -0.232 38.182 38.460 -0.076 0.000 0.984 57 Y HN 0.389 nan 8.280 nan 0.000 0.550 58 R N 0.224 120.520 120.500 -0.341 0.000 2.075 58 R HA -0.085 4.254 4.340 -0.002 0.000 0.232 58 R C 2.042 178.286 176.300 -0.095 0.000 1.126 58 R CA 1.884 57.878 56.100 -0.177 0.000 0.963 58 R CB -0.334 29.784 30.300 -0.302 0.000 0.858 58 R HN 0.420 nan 8.270 nan 0.000 0.435 59 T N 0.209 114.682 114.554 -0.134 0.000 2.812 59 T HA -0.076 4.273 4.350 -0.002 0.000 0.264 59 T C 1.875 176.537 174.700 -0.064 0.000 1.042 59 T CA 1.146 63.188 62.100 -0.096 0.000 1.140 59 T CB -0.102 68.694 68.868 -0.119 0.000 0.870 59 T HN -0.018 nan 8.240 nan 0.000 0.445 60 V N 1.947 121.823 119.914 -0.063 0.000 2.255 60 V HA -0.228 3.891 4.120 -0.002 0.000 0.247 60 V C 2.804 178.889 176.094 -0.015 0.000 1.051 60 V CA 2.249 64.523 62.300 -0.044 0.000 1.018 60 V CB -1.265 30.535 31.823 -0.037 0.000 0.641 60 V HN 0.547 nan 8.190 nan 0.000 0.445 61 T N -0.428 114.135 114.554 0.014 0.000 2.708 61 T HA -0.262 4.087 4.350 -0.002 0.000 0.266 61 T C 1.926 176.633 174.700 0.012 0.000 1.037 61 T CA 1.841 63.955 62.100 0.023 0.000 1.146 61 T CB -0.271 68.630 68.868 0.055 0.000 0.865 61 T HN 0.457 nan 8.240 nan 0.000 0.435 62 K N 1.048 121.450 120.400 0.002 0.000 2.020 62 K HA -0.232 4.087 4.320 -0.002 0.000 0.212 62 K C 2.120 178.726 176.600 0.010 0.000 1.050 62 K CA 1.786 58.073 56.287 0.001 0.000 0.929 62 K CB -0.195 32.297 32.500 -0.014 0.000 0.714 62 K HN 0.173 nan 8.250 nan 0.000 0.443 63 N N 1.022 119.722 118.700 0.000 0.000 2.043 63 N HA -0.170 4.569 4.740 -0.002 0.000 0.193 63 N C 1.963 177.497 175.510 0.041 0.000 1.037 63 N CA 1.584 54.641 53.050 0.011 0.000 0.851 63 N CB -0.408 38.067 38.487 -0.020 0.000 1.027 63 N HN 0.272 nan 8.380 nan 0.000 0.422 64 I N 1.110 121.692 120.570 0.021 0.000 2.127 64 I HA -0.268 3.901 4.170 -0.002 0.000 0.241 64 I C 2.084 178.245 176.117 0.073 0.000 1.075 64 I CA 1.046 62.370 61.300 0.039 0.000 1.334 64 I CB -0.320 37.683 38.000 0.005 0.000 1.040 64 I HN 0.063 nan 8.210 nan 0.000 0.405 65 I N 0.163 120.760 120.570 0.044 0.000 2.127 65 I HA -0.374 3.795 4.170 -0.002 0.000 0.241 65 I C 2.745 178.898 176.117 0.061 0.000 1.075 65 I CA 1.656 62.980 61.300 0.039 0.000 1.334 65 I CB -0.548 37.466 38.000 0.023 0.000 1.040 65 I HN 0.355 nan 8.210 nan 0.000 0.405 66 Q N 0.285 120.124 119.800 0.065 0.000 2.045 66 Q HA -0.319 4.020 4.340 -0.002 0.000 0.206 66 Q C 2.438 178.508 176.000 0.118 0.000 0.991 66 Q CA 2.095 57.942 55.803 0.073 0.000 0.851 66 Q CB -0.294 28.481 28.738 0.062 0.000 0.911 66 Q HN 0.557 nan 8.270 nan 0.000 0.418 67 H N -0.707 118.396 119.070 0.055 0.000 2.387 67 H HA -0.092 4.462 4.556 -0.003 0.000 0.299 67 H C 1.882 177.324 175.328 0.191 0.000 1.090 67 H CA 1.619 57.728 56.048 0.102 0.000 1.332 67 H CB 0.265 30.081 29.762 0.090 0.000 1.386 67 H HN 0.203 nan 8.280 nan 0.000 0.516 68 V N 1.201 121.205 119.914 0.149 0.000 2.346 68 V HA -0.161 3.958 4.120 -0.002 0.000 0.244 68 V C 2.300 178.472 176.094 0.130 0.000 1.037 68 V CA 1.774 64.142 62.300 0.114 0.000 1.029 68 V CB -0.363 31.471 31.823 0.018 0.000 0.663 68 V HN 0.407 nan 8.190 nan 0.000 0.454 69 E N 0.518 120.760 120.200 0.070 0.000 2.204 69 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 69 E C 1.162 177.803 176.600 0.068 0.000 0.989 69 E CA 1.251 57.682 56.400 0.051 0.000 0.824 69 E CB -0.212 29.503 29.700 0.025 0.000 0.756 69 E HN 0.713 nan 8.360 nan 0.000 0.477 70 N N 0.379 119.109 118.700 0.050 0.000 2.295 70 N HA 0.102 4.841 4.740 -0.002 0.000 0.221 70 N C -0.618 174.879 175.510 -0.023 0.000 1.129 70 N CA -0.192 52.874 53.050 0.027 0.000 0.836 70 N CB 0.356 38.850 38.487 0.012 0.000 1.040 70 N HN 0.025 nan 8.380 nan 0.000 0.494 71 N N -0.173 118.518 118.700 -0.016 0.000 2.774 71 N HA 0.427 5.166 4.740 -0.002 0.000 0.264 71 N C -1.225 174.208 175.510 -0.128 0.000 1.415 71 N CA -0.730 52.188 53.050 -0.221 0.000 0.815 71 N CB 1.814 39.941 38.487 -0.600 0.000 1.514 71 N HN -0.088 nan 8.380 nan 0.000 0.523 72 R N 0.577 120.849 120.500 -0.379 0.000 2.599 72 R HA 0.542 4.881 4.340 -0.002 0.000 0.295 72 R C -1.432 174.576 176.300 -0.487 0.000 0.963 72 R CA -0.556 55.460 56.100 -0.141 0.000 0.883 72 R CB 1.350 31.555 30.300 -0.159 0.000 1.171 72 R HN 0.362 nan 8.270 nan 0.000 0.450 73 F N -0.390 119.606 119.950 0.076 0.000 2.551 73 F HA 0.236 4.762 4.527 -0.003 0.000 0.316 73 F C 1.259 177.087 175.800 0.046 0.000 1.089 73 F CA -0.615 57.412 58.000 0.045 0.000 0.915 73 F CB 2.275 41.299 39.000 0.040 0.000 1.186 73 F HN 0.538 nan 8.300 nan 0.000 0.456 74 S N 0.731 116.543 115.700 0.185 0.000 2.412 74 S HA 0.287 4.756 4.470 -0.002 0.000 0.223 74 S C 0.044 174.714 174.600 0.118 0.000 1.048 74 S CA 0.385 58.654 58.200 0.115 0.000 0.954 74 S CB 0.121 63.361 63.200 0.066 0.000 0.840 74 S HN 0.329 nan 8.310 nan 0.000 0.503 75 L N 0.546 121.850 121.223 0.134 0.000 2.354 75 L HA 0.502 4.841 4.340 -0.002 0.000 0.264 75 L C 0.861 177.781 176.870 0.083 0.000 1.008 75 L CA -0.450 54.446 54.840 0.092 0.000 0.819 75 L CB 1.479 43.580 42.059 0.071 0.000 1.339 75 L HN 0.077 nan 8.230 nan 0.000 0.420 76 L N 0.483 121.729 121.223 0.040 0.000 2.083 76 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 76 L C 1.726 178.595 176.870 -0.002 0.000 1.083 76 L CA 1.254 56.093 54.840 -0.001 0.000 0.752 76 L CB 0.164 42.218 42.059 -0.009 0.000 0.899 76 L HN 0.799 nan 8.230 nan 0.000 0.433 77 E N -0.200 120.013 120.200 0.021 0.000 2.085 77 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 77 E C 2.054 178.677 176.600 0.039 0.000 0.994 77 E CA 1.212 57.626 56.400 0.025 0.000 0.801 77 E CB -0.032 29.687 29.700 0.032 0.000 0.743 77 E HN 0.169 nan 8.360 nan 0.000 0.453 78 K N 0.128 120.573 120.400 0.075 0.000 2.025 78 K HA -0.064 4.255 4.320 -0.002 0.000 0.207 78 K C 1.867 178.540 176.600 0.121 0.000 1.049 78 K CA 0.564 56.927 56.287 0.126 0.000 0.933 78 K CB -0.458 32.161 32.500 0.198 0.000 0.714 78 K HN 0.060 nan 8.250 nan 0.000 0.438 79 L N 0.780 122.025 121.223 0.037 0.000 2.012 79 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 79 L C 1.730 178.514 176.870 -0.143 0.000 1.073 79 L CA 2.090 56.784 54.840 -0.243 0.000 0.748 79 L CB -1.125 40.627 42.059 -0.513 0.000 0.891 79 L HN 0.239 nan 8.230 nan 0.000 0.431 80 T N -1.084 113.416 114.554 -0.089 0.000 2.788 80 T HA -0.242 4.107 4.350 -0.002 0.000 0.268 80 T C 1.760 176.433 174.700 -0.044 0.000 1.044 80 T CA 1.573 63.633 62.100 -0.065 0.000 1.139 80 T CB -0.233 68.610 68.868 -0.041 0.000 0.867 80 T HN 0.379 nan 8.240 nan 0.000 0.454 81 Q N 1.333 121.123 119.800 -0.017 0.000 2.050 81 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 81 Q C 1.817 177.795 176.000 -0.037 0.000 0.980 81 Q CA 1.743 57.538 55.803 -0.014 0.000 0.840 81 Q CB -0.571 28.176 28.738 0.015 0.000 0.898 81 Q HN 0.371 nan 8.270 nan 0.000 0.424 82 D N -0.913 119.484 120.400 -0.006 0.000 2.116 82 D HA -0.160 4.479 4.640 -0.002 0.000 0.193 82 D C 1.818 178.028 176.300 -0.150 0.000 0.998 82 D CA 1.734 55.703 54.000 -0.052 0.000 0.836 82 D CB -0.212 40.670 40.800 0.137 0.000 0.951 82 D HN 0.194 nan 8.370 nan 0.000 0.449 83 V N 0.598 120.451 119.914 -0.103 0.000 2.427 83 V HA -0.182 3.937 4.120 -0.002 0.000 0.248 83 V C 2.335 178.360 176.094 -0.115 0.000 1.051 83 V CA 0.939 63.174 62.300 -0.107 0.000 1.048 83 V CB -0.478 31.297 31.823 -0.079 0.000 0.666 83 V HN 0.165 nan 8.190 nan 0.000 0.456 84 L N 0.743 121.902 121.223 -0.105 0.000 2.017 84 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 84 L C 2.124 178.884 176.870 -0.184 0.000 1.073 84 L CA 2.062 56.831 54.840 -0.119 0.000 0.745 84 L CB -1.058 40.950 42.059 -0.084 0.000 0.894 84 L HN 0.288 nan 8.230 nan 0.000 0.432 85 D N -0.213 120.076 120.400 -0.185 0.000 2.104 85 D HA -0.207 4.432 4.640 -0.002 0.000 0.194 85 D C 2.323 178.487 176.300 -0.227 0.000 0.994 85 D CA 1.995 55.856 54.000 -0.231 0.000 0.830 85 D CB -0.186 40.505 40.800 -0.181 0.000 0.959 85 D HN 0.455 nan 8.370 nan 0.000 0.452 86 I N 0.987 121.439 120.570 -0.196 0.000 2.361 86 I HA -0.239 3.930 4.170 -0.002 0.000 0.251 86 I C 2.435 178.465 176.117 -0.145 0.000 1.133 86 I CA 0.935 62.133 61.300 -0.170 0.000 1.413 86 I CB -0.245 37.657 38.000 -0.163 0.000 1.073 86 I HN -0.073 nan 8.210 nan 0.000 0.424 87 A N 1.770 124.505 122.820 -0.143 0.000 1.897 87 A HA -0.147 4.172 4.320 -0.002 0.000 0.215 87 A C 2.249 179.751 177.584 -0.137 0.000 1.181 87 A CA 1.113 53.081 52.037 -0.115 0.000 0.620 87 A CB -0.444 18.502 19.000 -0.090 0.000 0.821 87 A HN 0.517 nan 8.150 nan 0.000 0.443 88 R N 0.090 120.450 120.500 -0.234 0.000 2.335 88 R HA 0.170 4.509 4.340 -0.002 0.000 0.223 88 R C 1.182 177.284 176.300 -0.330 0.000 0.940 88 R CA 0.752 56.648 56.100 -0.339 0.000 1.086 88 R CB -0.305 29.540 30.300 -0.759 0.000 1.073 88 R HN 0.647 nan 8.270 nan 0.000 0.504 89 E N 1.044 121.116 120.200 -0.214 0.000 2.110 89 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 89 E C 0.104 176.646 176.600 -0.097 0.000 0.988 89 E CA 0.599 56.901 56.400 -0.163 0.000 0.804 89 E CB 0.029 29.654 29.700 -0.126 0.000 0.745 89 E HN 0.399 nan 8.360 nan 0.000 0.458 90 H N 0.897 119.864 119.070 -0.172 0.000 2.803 90 H HA -0.051 4.504 4.556 -0.002 0.000 0.330 90 H C 1.053 176.310 175.328 -0.118 0.000 1.057 90 H CA 0.511 56.431 56.048 -0.213 0.000 1.458 90 H CB 0.576 30.124 29.762 -0.356 0.000 1.470 90 H HN 0.400 nan 8.280 nan 0.000 0.560 91 H N 3.127 121.971 119.070 -0.375 0.000 2.554 91 H HA -0.146 4.409 4.556 -0.002 0.000 0.290 91 H C 0.635 176.174 175.328 0.351 0.000 1.058 91 H CA 0.585 56.614 56.048 -0.032 0.000 1.224 91 H CB -0.119 29.597 29.762 -0.077 0.000 1.359 91 H HN 0.544 nan 8.280 nan 0.000 0.589 92 W N 1.553 122.921 121.300 0.113 0.000 2.812 92 W HA 0.184 4.844 4.660 0.000 0.000 0.263 92 W C 0.628 177.318 176.519 0.286 0.000 1.284 92 W CA -0.668 56.822 57.345 0.242 0.000 1.430 92 W CB -0.318 29.283 29.460 0.235 0.000 1.088 92 W HN -0.129 nan 8.180 nan 0.000 0.623 93 V N 2.359 122.562 119.914 0.482 0.000 2.452 93 V HA -0.097 4.022 4.120 -0.002 0.000 0.286 93 V C 1.266 177.678 176.094 0.530 0.000 0.995 93 V CA 1.080 63.636 62.300 0.427 0.000 1.116 93 V CB 0.041 32.019 31.823 0.259 0.000 0.954 93 V HN 0.042 nan 8.190 nan 0.000 0.473 94 T N 3.659 118.501 114.554 0.479 0.000 2.866 94 T HA 0.056 4.405 4.350 -0.002 0.000 0.250 94 T C -0.000 174.903 174.700 0.338 0.000 1.033 94 T CA 1.148 63.467 62.100 0.365 0.000 1.145 94 T CB 0.033 69.089 68.868 0.313 0.000 0.866 94 T HN 0.630 nan 8.240 nan 0.000 0.434 95 Y N 0.315 120.762 120.300 0.244 0.000 2.504 95 Y HA 0.608 5.158 4.550 -0.001 0.000 0.344 95 Y C -1.664 174.361 175.900 0.208 0.000 1.023 95 Y CA -1.573 56.589 58.100 0.104 0.000 1.020 95 Y CB 1.358 39.663 38.460 -0.260 0.000 1.282 95 Y HN 0.101 nan 8.280 nan 0.000 0.454 96 A N 4.742 127.257 122.820 -0.508 0.000 2.488 96 A HA 0.662 4.981 4.320 -0.002 0.000 0.298 96 A C -1.708 175.548 177.584 -0.548 0.000 1.044 96 A CA -0.681 51.157 52.037 -0.332 0.000 0.693 96 A CB 1.804 20.769 19.000 -0.059 0.000 1.272 96 A HN 0.761 nan 8.150 nan 0.000 0.402 97 E N 1.216 121.232 120.200 -0.306 0.000 2.314 97 E HA 0.683 5.032 4.350 -0.002 0.000 0.272 97 E C -1.969 174.599 176.600 -0.053 0.000 0.884 97 E CA -0.568 55.733 56.400 -0.166 0.000 0.753 97 E CB 2.306 31.985 29.700 -0.034 0.000 1.213 97 E HN 0.479 nan 8.360 nan 0.000 0.432 98 V N 3.337 123.229 119.914 -0.035 0.000 2.668 98 V HA 0.321 4.440 4.120 -0.002 0.000 0.304 98 V C -0.895 175.189 176.094 -0.017 0.000 1.071 98 V CA -0.739 61.544 62.300 -0.027 0.000 0.894 98 V CB 1.797 33.593 31.823 -0.045 0.000 1.008 98 V HN 0.741 nan 8.190 nan 0.000 0.425 99 E N 5.196 125.388 120.200 -0.013 0.000 2.187 99 E HA 0.663 5.012 4.350 -0.002 0.000 0.268 99 E C -1.574 175.008 176.600 -0.029 0.000 0.896 99 E CA -0.640 55.751 56.400 -0.014 0.000 0.766 99 E CB 1.783 31.482 29.700 -0.002 0.000 1.142 99 E HN 0.654 nan 8.360 nan 0.000 0.408 100 I N 3.939 124.487 120.570 -0.037 0.000 2.410 100 I HA 0.243 4.412 4.170 -0.002 0.000 0.286 100 I C -1.047 175.039 176.117 -0.051 0.000 1.009 100 I CA -0.840 60.429 61.300 -0.052 0.000 1.111 100 I CB 1.811 39.768 38.000 -0.072 0.000 1.262 100 I HN 0.567 nan 8.210 nan 0.000 0.443 101 D N 5.906 126.272 120.400 -0.056 0.000 2.249 101 D HA 0.177 4.816 4.640 -0.002 0.000 0.246 101 D C -0.061 176.194 176.300 -0.076 0.000 1.114 101 D CA -0.259 53.703 54.000 -0.063 0.000 0.854 101 D CB 1.378 42.136 40.800 -0.070 0.000 1.132 101 D HN 0.300 nan 8.370 nan 0.000 0.461 102 K N 3.707 124.064 120.400 -0.073 0.000 2.300 102 K HA 0.178 4.497 4.320 -0.002 0.000 0.264 102 K C -0.828 175.709 176.600 -0.106 0.000 1.083 102 K CA -0.809 55.435 56.287 -0.072 0.000 0.958 102 K CB 0.278 32.750 32.500 -0.046 0.000 1.318 102 K HN 0.263 nan 8.250 nan 0.000 0.448 103 L N 5.164 126.296 121.223 -0.151 0.000 2.540 103 L HA -0.033 4.306 4.340 -0.002 0.000 0.276 103 L C 0.261 176.971 176.870 -0.267 0.000 1.212 103 L CA 0.824 55.475 54.840 -0.314 0.000 0.893 103 L CB -0.418 41.450 42.059 -0.318 0.000 1.138 103 L HN 0.713 nan 8.230 nan 0.000 0.491 104 H N 1.961 121.018 119.070 -0.021 0.000 2.592 104 H HA -0.207 4.348 4.556 -0.002 0.000 0.323 104 H C 1.069 176.376 175.328 -0.035 0.000 1.117 104 H CA 0.698 56.728 56.048 -0.029 0.000 1.120 104 H CB -1.248 28.497 29.762 -0.029 0.000 1.561 104 H HN 0.730 nan 8.280 nan 0.000 0.409 105 A N 0.288 123.117 122.820 0.014 0.000 1.956 105 A HA 0.197 4.516 4.320 -0.002 0.000 0.212 105 A C 0.974 178.554 177.584 -0.006 0.000 1.188 105 A CA 0.456 52.495 52.037 0.002 0.000 0.675 105 A CB 0.747 19.739 19.000 -0.013 0.000 0.845 105 A HN 0.161 nan 8.150 nan 0.000 0.455 106 L N 0.844 122.062 121.223 -0.008 0.000 2.325 106 L HA 0.403 4.742 4.340 -0.002 0.000 0.278 106 L C 0.410 177.234 176.870 -0.076 0.000 1.023 106 L CA -0.545 54.275 54.840 -0.034 0.000 0.811 106 L CB 1.319 43.371 42.059 -0.010 0.000 1.249 106 L HN 0.502 nan 8.230 nan 0.000 0.431 107 R N 1.993 122.368 120.500 -0.208 0.000 2.539 107 R HA 0.350 4.689 4.340 -0.002 0.000 0.275 107 R C -0.744 175.272 176.300 -0.472 0.000 1.077 107 R CA -0.372 55.463 56.100 -0.442 0.000 1.097 107 R CB 0.179 30.029 30.300 -0.749 0.000 1.018 107 R HN 0.526 nan 8.270 nan 0.000 0.483 108 Y N -2.162 118.159 120.300 0.035 0.000 4.929 108 Y HA -0.256 4.293 4.550 -0.002 0.000 0.252 108 Y C -0.201 175.723 175.900 0.041 0.000 0.950 108 Y CA 0.408 58.526 58.100 0.030 0.000 1.935 108 Y CB -2.224 36.248 38.460 0.020 0.000 1.440 108 Y HN 0.948 nan 8.280 nan 0.000 0.567 109 A N -0.444 122.459 122.820 0.138 0.000 2.435 109 A HA 0.729 5.048 4.320 -0.002 0.000 0.304 109 A C 0.602 178.254 177.584 0.114 0.000 1.064 109 A CA -0.234 51.867 52.037 0.107 0.000 0.727 109 A CB 0.962 20.005 19.000 0.071 0.000 1.284 109 A HN -0.056 nan 8.150 nan 0.000 0.415 110 D N 0.734 121.185 120.400 0.085 0.000 2.117 110 D HA 0.020 4.659 4.640 -0.002 0.000 0.197 110 D C 1.091 177.331 176.300 -0.099 0.000 0.987 110 D CA 2.442 56.473 54.000 0.052 0.000 0.829 110 D CB 0.063 40.879 40.800 0.027 0.000 0.961 110 D HN 0.859 nan 8.370 nan 0.000 0.460 111 S N -2.228 113.433 115.700 -0.064 0.000 2.656 111 S HA 0.420 4.889 4.470 -0.002 0.000 0.265 111 S C -1.631 172.942 174.600 -0.044 0.000 1.132 111 S CA -0.963 57.179 58.200 -0.096 0.000 0.819 111 S CB 1.497 64.614 63.200 -0.139 0.000 1.119 111 S HN 0.036 nan 8.310 nan 0.000 0.476 112 V N 1.618 121.505 119.914 -0.045 0.000 2.709 112 V HA 0.908 5.027 4.120 -0.002 0.000 0.308 112 V C -0.645 175.431 176.094 -0.030 0.000 1.062 112 V CA 0.504 62.790 62.300 -0.025 0.000 0.901 112 V CB 1.678 33.492 31.823 -0.015 0.000 1.003 112 V HN 1.807 nan 8.190 nan 0.000 0.425 113 S N 6.175 121.862 115.700 -0.021 0.000 2.568 113 S HA 0.844 5.313 4.470 -0.002 0.000 0.293 113 S C -0.829 173.763 174.600 -0.013 0.000 1.089 113 S CA -0.822 57.364 58.200 -0.023 0.000 0.945 113 S CB 1.874 65.061 63.200 -0.022 0.000 1.077 113 S HN 1.241 nan 8.310 nan 0.000 0.485 114 M N 2.456 122.047 119.600 -0.016 0.000 2.181 114 M HA 0.576 5.055 4.480 -0.002 0.000 0.323 114 M C -1.370 174.926 176.300 -0.007 0.000 1.004 114 M CA 0.228 55.523 55.300 -0.009 0.000 0.941 114 M CB 1.779 34.372 32.600 -0.013 0.000 1.579 114 M HN 0.762 nan 8.290 nan 0.000 0.427 115 T N 6.207 120.763 114.554 0.004 0.000 2.807 115 T HA 0.720 5.069 4.350 -0.002 0.000 0.279 115 T C -0.819 173.891 174.700 0.015 0.000 0.993 115 T CA -0.590 61.516 62.100 0.009 0.000 0.970 115 T CB 0.892 69.773 68.868 0.021 0.000 0.950 115 T HN 0.649 nan 8.240 nan 0.000 0.441 116 L N 2.586 123.815 121.223 0.010 0.000 2.370 116 L HA 0.763 5.102 4.340 -0.002 0.000 0.266 116 L C 0.090 176.966 176.870 0.010 0.000 1.002 116 L CA -0.821 54.029 54.840 0.018 0.000 0.818 116 L CB 2.333 44.399 42.059 0.011 0.000 1.325 116 L HN 0.812 nan 8.230 nan 0.000 0.418 117 S N 0.009 115.727 115.700 0.029 0.000 2.704 117 S HA 0.743 5.212 4.470 -0.002 0.000 0.296 117 S C -1.696 172.955 174.600 0.084 0.000 1.138 117 S CA -0.767 57.423 58.200 -0.017 0.000 0.875 117 S CB 2.400 65.613 63.200 0.022 0.000 1.151 117 S HN 0.649 nan 8.310 nan 0.000 0.500 118 W N 0.699 121.854 121.300 -0.242 0.000 3.274 118 W HA 0.557 5.216 4.660 -0.001 0.000 0.327 118 W C -1.355 175.126 176.519 -0.065 0.000 1.172 118 W CA -0.234 57.039 57.345 -0.120 0.000 1.217 118 W CB 1.532 30.928 29.460 -0.107 0.000 1.376 118 W HN 0.733 nan 8.180 nan 0.000 0.507 119 Q N 3.951 123.314 119.800 -0.728 0.000 2.297 119 Q HA 0.669 5.008 4.340 -0.002 0.000 0.269 119 Q C -0.135 175.107 176.000 -1.264 0.000 1.051 119 Q CA -0.666 54.733 55.803 -0.673 0.000 0.869 119 Q CB 2.259 30.811 28.738 -0.309 0.000 1.346 119 Q HN 0.801 nan 8.270 nan 0.000 0.457 120 R N 0.000 120.108 120.500 -0.653 0.000 2.786 120 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 120 R CA 0.000 55.833 56.100 -0.445 0.000 0.921 120 R CB 0.000 30.090 30.300 -0.351 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535