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 1pyw_1_D DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDSFFKWDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSXXXX DATA SEQUENCE XXXXXGGKTc MYGGITKHEG NHFDNGNLQN VLVRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.616 176.600 0.027 0.000 1.382 1 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1 E CB 0.000 29.709 29.700 0.014 0.000 0.812 2 S N 0.883 116.609 115.700 0.043 0.000 2.632 2 S HA 0.361 4.831 4.470 -0.000 0.000 0.271 2 S C 0.024 174.667 174.600 0.072 0.000 1.260 2 S CA -0.674 57.568 58.200 0.070 0.000 1.010 2 S CB 1.166 64.421 63.200 0.091 0.000 0.965 2 S HN 0.593 nan 8.310 nan 0.000 0.534 3 Q N 1.253 121.109 119.800 0.094 0.000 2.300 3 Q HA 0.188 4.528 4.340 -0.000 0.000 0.280 3 Q C -2.384 173.716 176.000 0.168 0.000 1.033 3 Q CA -1.297 54.564 55.803 0.097 0.000 0.903 3 Q CB -0.079 28.684 28.738 0.042 0.000 1.195 3 Q HN 0.416 nan 8.270 nan 0.000 0.386 4 P HA 0.034 nan 4.420 nan 0.000 0.268 4 P C -1.121 176.288 177.300 0.182 0.000 1.204 4 P CA -0.135 63.036 63.100 0.119 0.000 0.768 4 P CB 0.555 32.299 31.700 0.074 0.000 0.842 5 D N 3.527 123.912 120.400 -0.026 0.000 2.400 5 D HA 0.075 4.715 4.640 -0.000 0.000 0.238 5 D C -1.838 174.165 176.300 -0.495 0.000 1.157 5 D CA -0.764 53.025 54.000 -0.352 0.000 0.889 5 D CB -0.350 40.224 40.800 -0.377 0.000 1.199 5 D HN 0.305 nan 8.370 nan 0.000 0.436 6 P HA 0.147 nan 4.420 nan 0.000 0.278 6 P C -0.592 176.377 177.300 -0.552 0.000 1.238 6 P CA -0.506 62.050 63.100 -0.906 0.000 0.794 6 P CB 0.855 31.518 31.700 -1.728 0.000 0.955 7 M N 3.114 122.534 119.600 -0.301 0.000 2.528 7 M HA 0.285 4.765 4.480 -0.000 0.000 0.318 7 M C -1.509 174.705 176.300 -0.143 0.000 1.195 7 M CA -2.813 52.378 55.300 -0.182 0.000 1.000 7 M CB 0.594 33.133 32.600 -0.101 0.000 1.615 7 M HN 0.117 nan 8.290 nan 0.000 0.469 8 P HA -0.193 nan 4.420 nan 0.000 0.218 8 P C 0.184 177.477 177.300 -0.012 0.000 1.154 8 P CA 1.637 64.716 63.100 -0.036 0.000 0.872 8 P CB 0.192 31.886 31.700 -0.011 0.000 0.790 9 D N -1.563 118.831 120.400 -0.010 0.000 2.312 9 D HA -0.103 4.537 4.640 -0.000 0.000 0.211 9 D C 1.159 177.476 176.300 0.029 0.000 0.964 9 D CA 0.847 54.858 54.000 0.018 0.000 0.877 9 D CB -0.582 40.228 40.800 0.017 0.000 0.924 9 D HN 0.216 nan 8.370 nan 0.000 0.515 10 D N -0.211 120.186 120.400 -0.005 0.000 2.347 10 D HA 0.054 4.693 4.640 -0.000 0.000 0.213 10 D C 0.349 176.665 176.300 0.026 0.000 0.985 10 D CA 0.267 54.280 54.000 0.022 0.000 0.879 10 D CB 0.331 41.126 40.800 -0.008 0.000 0.919 10 D HN 0.244 nan 8.370 nan 0.000 0.526 11 L N 0.339 121.562 121.223 -0.000 0.000 2.322 11 L HA 0.323 4.663 4.340 -0.000 0.000 0.279 11 L C 0.365 177.310 176.870 0.125 0.000 1.036 11 L CA -0.769 54.083 54.840 0.020 0.000 0.807 11 L CB 1.464 43.533 42.059 0.016 0.000 1.226 11 L HN -0.090 nan 8.230 nan 0.000 0.433 12 H N 1.339 120.498 119.070 0.148 0.000 2.732 12 H HA 0.151 4.707 4.556 -0.000 0.000 0.351 12 H C -0.677 174.719 175.328 0.113 0.000 1.090 12 H CA -0.460 55.664 56.048 0.127 0.000 1.431 12 H CB 0.850 30.689 29.762 0.128 0.000 1.447 12 H HN 0.283 nan 8.280 nan 0.000 0.582 13 K N 0.898 121.438 120.400 0.234 0.000 2.206 13 K HA 0.080 4.399 4.320 -0.000 0.000 0.264 13 K C 0.786 177.482 176.600 0.160 0.000 0.967 13 K CA -0.414 55.974 56.287 0.167 0.000 0.844 13 K CB 1.617 34.195 32.500 0.130 0.000 1.099 13 K HN 0.634 nan 8.250 nan 0.000 0.441 14 S N 0.453 116.243 115.700 0.151 0.000 2.419 14 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 14 S C 1.622 176.323 174.600 0.167 0.000 1.016 14 S CA 1.370 59.666 58.200 0.160 0.000 0.974 14 S CB -0.383 62.906 63.200 0.147 0.000 0.786 14 S HN 0.563 nan 8.310 nan 0.000 0.492 15 S N 1.443 117.217 115.700 0.122 0.000 2.474 15 S HA 0.030 4.499 4.470 -0.000 0.000 0.235 15 S C 1.328 175.980 174.600 0.087 0.000 0.997 15 S CA 0.641 58.895 58.200 0.090 0.000 0.949 15 S CB -0.474 62.767 63.200 0.068 0.000 0.766 15 S HN 0.711 nan 8.310 nan 0.000 0.517 16 E N -0.121 120.149 120.200 0.116 0.000 2.474 16 E HA 0.255 4.604 4.350 -0.000 0.000 0.195 16 E C -0.691 175.992 176.600 0.138 0.000 1.039 16 E CA -0.317 56.143 56.400 0.101 0.000 0.881 16 E CB 0.242 30.001 29.700 0.099 0.000 0.970 16 E HN 0.612 nan 8.360 nan 0.000 0.486 17 F N 1.523 121.468 119.950 -0.009 0.000 2.402 17 F HA 0.172 4.699 4.527 -0.000 0.000 0.355 17 F C 0.845 176.627 175.800 -0.030 0.000 1.123 17 F CA -0.609 57.373 58.000 -0.030 0.000 1.021 17 F CB 1.214 40.180 39.000 -0.056 0.000 1.160 17 F HN -0.211 nan 8.300 nan 0.000 0.451 18 T N 1.664 115.860 114.554 -0.598 0.000 3.092 18 T HA 0.394 4.744 4.350 -0.000 0.000 0.258 18 T C 0.934 175.203 174.700 -0.717 0.000 1.031 18 T CA 0.109 61.910 62.100 -0.499 0.000 0.925 18 T CB -0.309 68.409 68.868 -0.251 0.000 1.036 18 T HN 0.626 nan 8.240 nan 0.000 0.544 19 G N 1.049 108.937 108.800 -1.520 0.000 2.504 19 G HA2 0.461 4.421 3.960 -0.000 0.000 0.257 19 G HA3 0.461 4.421 3.960 -0.000 0.000 0.257 19 G C -0.635 173.921 174.900 -0.574 0.000 1.451 19 G CA -0.564 43.944 45.100 -0.985 0.000 1.059 19 G HN 0.300 nan 8.290 nan 0.000 0.550 20 T N 1.087 115.536 114.554 -0.176 0.000 2.753 20 T HA 0.176 4.526 4.350 -0.000 0.000 0.297 20 T C 1.218 175.921 174.700 0.005 0.000 0.981 20 T CA -0.314 61.660 62.100 -0.209 0.000 0.956 20 T CB 1.308 69.969 68.868 -0.344 0.000 0.936 20 T HN 0.358 nan 8.240 nan 0.000 0.463 21 M N 3.475 123.088 119.600 0.022 0.000 2.346 21 M HA 0.056 4.536 4.480 -0.000 0.000 0.263 21 M C 2.160 178.378 176.300 -0.136 0.000 1.064 21 M CA 1.328 56.606 55.300 -0.037 0.000 1.083 21 M CB -0.760 31.851 32.600 0.018 0.000 1.399 21 M HN 0.719 nan 8.290 nan 0.000 0.435 22 G N -0.040 108.656 108.800 -0.173 0.000 2.462 22 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.220 22 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.220 22 G C 1.404 176.332 174.900 0.047 0.000 1.121 22 G CA 0.973 46.060 45.100 -0.022 0.000 0.758 22 G HN 0.511 nan 8.290 nan 0.000 0.559 23 N N -0.195 118.515 118.700 0.015 0.000 2.396 23 N HA -0.024 4.716 4.740 -0.000 0.000 0.180 23 N C 1.956 177.565 175.510 0.165 0.000 1.028 23 N CA 0.995 54.128 53.050 0.139 0.000 0.893 23 N CB -0.040 38.587 38.487 0.233 0.000 0.967 23 N HN 0.394 nan 8.380 nan 0.000 0.440 24 M N 1.167 120.629 119.600 -0.229 0.000 2.299 24 M HA 0.050 4.530 4.480 -0.000 0.000 0.264 24 M C 1.902 178.038 176.300 -0.273 0.000 1.095 24 M CA 1.409 56.386 55.300 -0.538 0.000 1.165 24 M CB -0.154 31.685 32.600 -1.267 0.000 1.349 24 M HN -0.159 nan 8.290 nan 0.000 0.446 25 K N -0.963 119.322 120.400 -0.192 0.000 2.074 25 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 25 K C 2.120 178.840 176.600 0.199 0.000 1.048 25 K CA 2.019 58.386 56.287 0.133 0.000 0.926 25 K CB -0.679 31.951 32.500 0.216 0.000 0.713 25 K HN 0.504 nan 8.250 nan 0.000 0.444 26 Y N 1.490 121.809 120.300 0.031 0.000 2.193 26 Y HA -0.207 4.343 4.550 -0.001 0.000 0.285 26 Y C 1.562 177.323 175.900 -0.233 0.000 1.166 26 Y CA 1.647 59.721 58.100 -0.044 0.000 1.181 26 Y CB -0.136 38.299 38.460 -0.042 0.000 0.976 26 Y HN 0.051 nan 8.280 nan 0.000 0.520 27 L N -1.400 119.689 121.223 -0.223 0.000 2.376 27 L HA -0.156 4.184 4.340 -0.000 0.000 0.219 27 L C 0.952 177.596 176.870 -0.378 0.000 1.133 27 L CA 1.079 55.666 54.840 -0.422 0.000 0.816 27 L CB -0.349 41.585 42.059 -0.207 0.000 0.933 27 L HN 0.287 nan 8.230 nan 0.000 0.449 28 Y N -2.724 117.665 120.300 0.148 0.000 2.499 28 Y HA 0.154 4.704 4.550 -0.000 0.000 0.253 28 Y C 0.559 176.616 175.900 0.261 0.000 1.105 28 Y CA -0.914 57.354 58.100 0.279 0.000 1.240 28 Y CB 0.540 39.215 38.460 0.359 0.000 1.289 28 Y HN -0.078 nan 8.280 nan 0.000 0.534 29 D N 1.877 122.460 120.400 0.305 0.000 2.402 29 D HA 0.057 4.697 4.640 -0.000 0.000 0.235 29 D C -0.300 176.135 176.300 0.226 0.000 1.226 29 D CA 0.290 54.440 54.000 0.250 0.000 0.918 29 D CB -0.239 40.684 40.800 0.205 0.000 1.043 29 D HN 0.194 nan 8.370 nan 0.000 0.506 30 D N 2.792 123.359 120.400 0.278 0.000 2.740 30 D HA -0.308 4.332 4.640 -0.000 0.000 0.231 30 D C -1.346 175.073 176.300 0.198 0.000 1.194 30 D CA 1.042 55.208 54.000 0.276 0.000 0.673 30 D CB -1.371 39.542 40.800 0.188 0.000 0.995 30 D HN 0.638 nan 8.370 nan 0.000 0.411 31 H N 0.924 120.065 119.070 0.118 0.000 3.018 31 H HA 0.569 5.125 4.556 -0.000 0.000 0.334 31 H C -1.164 174.184 175.328 0.032 0.000 0.983 31 H CA -0.545 55.453 56.048 -0.082 0.000 1.363 31 H CB 0.580 30.215 29.762 -0.211 0.000 1.668 31 H HN 0.192 nan 8.280 nan 0.000 0.513 32 Y N 1.464 121.523 120.300 -0.400 0.000 2.661 32 Y HA 0.435 4.985 4.550 -0.000 0.000 0.339 32 Y C -2.357 173.288 175.900 -0.425 0.000 1.186 32 Y CA -1.340 56.497 58.100 -0.438 0.000 1.137 32 Y CB -0.090 38.104 38.460 -0.444 0.000 1.354 32 Y HN 0.341 nan 8.280 nan 0.000 0.469 33 V N 2.455 122.197 119.914 -0.288 0.000 2.539 33 V HA 0.747 4.867 4.120 -0.000 0.000 0.292 33 V C -0.360 175.621 176.094 -0.190 0.000 1.045 33 V CA -0.091 62.079 62.300 -0.216 0.000 0.945 33 V CB 1.488 33.151 31.823 -0.266 0.000 0.993 33 V HN 0.820 nan 8.190 nan 0.000 0.464 34 S N 3.182 118.851 115.700 -0.052 0.000 2.668 34 S HA 0.826 5.296 4.470 -0.000 0.000 0.277 34 S C -0.828 173.803 174.600 0.052 0.000 1.170 34 S CA 0.099 58.309 58.200 0.016 0.000 0.994 34 S CB 1.290 64.599 63.200 0.181 0.000 1.051 34 S HN 1.260 nan 8.310 nan 0.000 0.484 35 A N 3.251 126.091 122.820 0.033 0.000 2.475 35 A HA 0.870 5.190 4.320 -0.000 0.000 0.301 35 A C -0.654 176.959 177.584 0.049 0.000 1.059 35 A CA -0.689 51.362 52.037 0.024 0.000 0.710 35 A CB 1.941 20.922 19.000 -0.032 0.000 1.288 35 A HN 0.640 nan 8.150 nan 0.000 0.408 36 T N 1.316 115.903 114.554 0.055 0.000 2.812 36 T HA 0.549 4.899 4.350 -0.000 0.000 0.282 36 T C -0.330 174.358 174.700 -0.021 0.000 0.990 36 T CA -0.401 61.750 62.100 0.085 0.000 0.960 36 T CB 1.014 69.946 68.868 0.107 0.000 0.948 36 T HN 0.929 nan 8.240 nan 0.000 0.438 37 K N 1.862 122.209 120.400 -0.088 0.000 3.939 37 K HA -0.112 4.208 4.320 -0.000 0.000 0.281 37 K C -0.496 176.039 176.600 -0.108 0.000 0.981 37 K CA 0.148 56.250 56.287 -0.309 0.000 0.833 37 K CB -1.612 30.539 32.500 -0.581 0.000 1.501 37 K HN 0.540 nan 8.250 nan 0.000 0.445 38 V N -1.620 118.289 119.914 -0.009 0.000 3.141 38 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 38 V C -0.461 175.747 176.094 0.190 0.000 1.157 38 V CA -0.944 61.407 62.300 0.084 0.000 1.041 38 V CB 2.071 33.969 31.823 0.124 0.000 1.071 38 V HN 0.349 nan 8.190 nan 0.000 0.441 39 K N 1.097 121.626 120.400 0.215 0.000 2.426 39 K HA 0.605 4.925 4.320 -0.000 0.000 0.251 39 K C -0.082 176.509 176.600 -0.015 0.000 0.941 39 K CA -0.154 56.237 56.287 0.174 0.000 0.808 39 K CB 2.336 34.874 32.500 0.063 0.000 1.265 39 K HN 1.228 nan 8.250 nan 0.000 0.432 40 S N 1.147 116.642 115.700 -0.342 0.000 2.568 40 S HA 0.067 4.537 4.470 -0.000 0.000 0.282 40 S C 0.849 175.239 174.600 -0.351 0.000 1.338 40 S CA -0.156 57.562 58.200 -0.804 0.000 1.045 40 S CB 0.914 63.667 63.200 -0.744 0.000 0.873 40 S HN 0.531 nan 8.310 nan 0.000 0.516 41 V N -1.940 117.785 119.914 -0.314 0.000 3.477 41 V HA 0.483 4.603 4.120 -0.000 0.000 0.297 41 V C -0.011 176.002 176.094 -0.135 0.000 1.433 41 V CA 0.294 62.499 62.300 -0.158 0.000 1.052 41 V CB -0.563 31.204 31.823 -0.093 0.000 0.895 41 V HN 0.880 nan 8.190 nan 0.000 0.438 42 D N -0.855 119.434 120.400 -0.184 0.000 2.738 42 D HA 0.594 5.234 4.640 -0.000 0.000 0.308 42 D C -1.460 174.740 176.300 -0.167 0.000 1.311 42 D CA 0.397 54.318 54.000 -0.131 0.000 0.799 42 D CB 1.939 42.691 40.800 -0.079 0.000 1.332 42 D HN 0.198 nan 8.370 nan 0.000 0.441 43 S N 0.343 115.970 115.700 -0.122 0.000 2.543 43 S HA 0.365 4.835 4.470 -0.000 0.000 0.273 43 S C -0.720 173.825 174.600 -0.092 0.000 1.152 43 S CA -0.638 57.480 58.200 -0.136 0.000 0.910 43 S CB 0.522 63.645 63.200 -0.130 0.000 1.105 43 S HN 0.433 nan 8.310 nan 0.000 0.465 44 F N 4.404 124.171 119.950 -0.305 0.000 2.148 44 F HA 0.523 5.050 4.527 -0.000 0.000 0.285 44 F C 0.101 175.627 175.800 -0.456 0.000 1.092 44 F CA 0.318 58.091 58.000 -0.377 0.000 1.218 44 F CB 0.201 38.943 39.000 -0.430 0.000 1.059 44 F HN 0.590 nan 8.300 nan 0.000 0.490 45 F N 0.951 120.582 119.950 -0.532 0.000 2.541 45 F HA 0.234 4.761 4.527 0.000 0.000 0.331 45 F C 1.249 176.593 175.800 -0.759 0.000 1.057 45 F CA -1.107 56.351 58.000 -0.903 0.000 0.975 45 F CB 1.372 39.427 39.000 -1.575 0.000 1.246 45 F HN -0.162 nan 8.300 nan 0.000 0.484 46 K N -0.161 120.015 120.400 -0.373 0.000 2.442 46 K HA -0.150 4.169 4.320 -0.000 0.000 0.198 46 K C 0.709 177.302 176.600 -0.013 0.000 1.044 46 K CA 1.411 57.615 56.287 -0.137 0.000 0.948 46 K CB -0.287 32.210 32.500 -0.004 0.000 0.762 46 K HN 0.807 nan 8.250 nan 0.000 0.472 47 W N 2.258 123.627 121.300 0.114 0.000 3.330 47 W HA 0.268 4.928 4.660 -0.000 0.000 0.348 47 W C -0.804 175.786 176.519 0.118 0.000 1.205 47 W CA -0.675 56.732 57.345 0.103 0.000 1.841 47 W CB -0.125 29.392 29.460 0.096 0.000 1.084 47 W HN 0.056 nan 8.180 nan 0.000 0.665 48 D N 0.372 120.714 120.400 -0.097 0.000 2.477 48 D HA 0.662 5.302 4.640 -0.000 0.000 0.234 48 D C -1.103 175.157 176.300 -0.068 0.000 1.048 48 D CA -0.709 53.272 54.000 -0.032 0.000 0.959 48 D CB 1.669 42.409 40.800 -0.101 0.000 1.408 48 D HN 0.040 nan 8.370 nan 0.000 0.496 49 L N 0.113 121.300 121.223 -0.059 0.000 2.422 49 L HA 0.548 4.888 4.340 -0.000 0.000 0.264 49 L C -0.789 175.955 176.870 -0.210 0.000 0.984 49 L CA -1.039 53.720 54.840 -0.135 0.000 0.819 49 L CB 2.070 44.100 42.059 -0.049 0.000 1.330 49 L HN 0.419 nan 8.230 nan 0.000 0.410 50 I N 1.704 122.060 120.570 -0.357 0.000 2.441 50 I HA 0.441 4.611 4.170 -0.000 0.000 0.295 50 I C -1.170 174.710 176.117 -0.396 0.000 0.994 50 I CA -0.520 60.572 61.300 -0.347 0.000 1.144 50 I CB 1.656 39.437 38.000 -0.366 0.000 1.314 50 I HN 0.372 nan 8.210 nan 0.000 0.445 51 Y N 3.471 123.692 120.300 -0.132 0.000 2.524 51 Y HA 0.388 4.937 4.550 -0.001 0.000 0.344 51 Y C 0.084 175.971 175.900 -0.023 0.000 1.012 51 Y CA -1.089 56.973 58.100 -0.063 0.000 1.068 51 Y CB 1.333 39.758 38.460 -0.058 0.000 1.249 51 Y HN 0.396 nan 8.280 nan 0.000 0.468 52 N N 2.974 121.769 118.700 0.158 0.000 2.469 52 N HA 0.398 5.138 4.740 -0.000 0.000 0.239 52 N C -1.277 174.314 175.510 0.134 0.000 1.053 52 N CA 0.130 53.252 53.050 0.120 0.000 0.937 52 N CB 0.299 38.831 38.487 0.075 0.000 1.163 52 N HN 0.531 nan 8.380 nan 0.000 0.509 53 I N 1.000 121.663 120.570 0.155 0.000 2.512 53 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 53 I C -0.095 176.140 176.117 0.197 0.000 1.069 53 I CA -0.507 60.885 61.300 0.152 0.000 1.056 53 I CB 1.823 39.908 38.000 0.140 0.000 1.229 53 I HN 0.120 nan 8.210 nan 0.000 0.429 54 S N 2.993 118.734 115.700 0.067 0.000 2.616 54 S HA 0.191 4.661 4.470 -0.000 0.000 0.277 54 S C -0.278 174.156 174.600 -0.277 0.000 1.234 54 S CA -0.474 57.678 58.200 -0.080 0.000 1.028 54 S CB 1.371 64.528 63.200 -0.071 0.000 0.988 54 S HN 0.584 nan 8.310 nan 0.000 0.522 55 D N 1.888 121.898 120.400 -0.651 0.000 2.517 55 D HA 0.119 4.759 4.640 -0.000 0.000 0.220 55 D C 1.160 177.265 176.300 -0.326 0.000 1.158 55 D CA -0.399 53.154 54.000 -0.744 0.000 0.992 55 D CB 0.149 40.296 40.800 -1.089 0.000 1.058 55 D HN 0.311 nan 8.370 nan 0.000 0.516 56 K N 2.815 123.099 120.400 -0.194 0.000 2.113 56 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 56 K C 1.365 177.903 176.600 -0.104 0.000 1.047 56 K CA 1.023 57.242 56.287 -0.113 0.000 0.928 56 K CB -0.233 32.230 32.500 -0.062 0.000 0.716 56 K HN 0.364 nan 8.250 nan 0.000 0.446 57 K N 0.566 120.894 120.400 -0.121 0.000 1.970 57 K HA -0.057 4.263 4.320 -0.000 0.000 0.225 57 K C 1.477 178.030 176.600 -0.079 0.000 1.045 57 K CA 1.135 57.368 56.287 -0.090 0.000 1.002 57 K CB -0.077 32.364 32.500 -0.098 0.000 0.743 57 K HN 0.029 nan 8.250 nan 0.000 0.445 58 L N 0.941 122.108 121.223 -0.092 0.000 3.066 58 L HA 0.172 4.512 4.340 -0.000 0.000 0.265 58 L C -0.488 176.324 176.870 -0.097 0.000 1.232 58 L CA 0.182 54.980 54.840 -0.070 0.000 1.031 58 L CB -0.004 42.034 42.059 -0.034 0.000 1.379 58 L HN 0.316 nan 8.230 nan 0.000 0.563 59 K N 0.683 120.991 120.400 -0.153 0.000 3.156 59 K HA -0.253 4.067 4.320 -0.000 0.000 0.266 59 K C 0.587 177.101 176.600 -0.143 0.000 0.966 59 K CA 0.468 56.655 56.287 -0.166 0.000 0.719 59 K CB -1.983 30.458 32.500 -0.099 0.000 1.333 59 K HN 0.520 nan 8.250 nan 0.000 0.468 60 N N -0.602 117.993 118.700 -0.175 0.000 2.353 60 N HA -0.013 4.727 4.740 -0.000 0.000 0.185 60 N C -0.079 175.528 175.510 0.161 0.000 1.098 60 N CA 0.303 53.354 53.050 0.001 0.000 0.872 60 N CB 0.255 38.813 38.487 0.118 0.000 0.970 60 N HN 0.508 nan 8.380 nan 0.000 0.467 61 Y N -2.475 117.868 120.300 0.071 0.000 2.662 61 Y HA 0.293 4.843 4.550 0.001 0.000 0.334 61 Y C -1.579 174.340 175.900 0.032 0.000 1.185 61 Y CA -1.478 56.661 58.100 0.066 0.000 1.074 61 Y CB 0.500 39.016 38.460 0.092 0.000 1.330 61 Y HN -0.155 nan 8.280 nan 0.000 0.458 62 D N -0.913 119.632 120.400 0.241 0.000 2.516 62 D HA 0.210 4.850 4.640 -0.000 0.000 0.241 62 D C -0.661 175.766 176.300 0.210 0.000 1.246 62 D CA -0.139 53.958 54.000 0.161 0.000 0.808 62 D CB 0.591 41.426 40.800 0.059 0.000 1.147 62 D HN 0.334 nan 8.370 nan 0.000 0.527 63 K N 0.764 121.324 120.400 0.267 0.000 2.443 63 K HA 0.599 4.919 4.320 -0.000 0.000 0.252 63 K C -1.301 175.417 176.600 0.195 0.000 0.933 63 K CA -0.775 55.654 56.287 0.236 0.000 0.792 63 K CB 3.285 35.965 32.500 0.301 0.000 1.185 63 K HN -0.115 nan 8.250 nan 0.000 0.425 64 V N 2.771 122.719 119.914 0.057 0.000 2.531 64 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 64 V C -0.328 175.617 176.094 -0.249 0.000 1.034 64 V CA -0.931 61.289 62.300 -0.133 0.000 0.865 64 V CB 2.101 33.815 31.823 -0.181 0.000 0.995 64 V HN 0.593 nan 8.190 nan 0.000 0.424 65 K N 2.457 122.580 120.400 -0.462 0.000 2.206 65 K HA 0.641 4.961 4.320 -0.000 0.000 0.264 65 K C -0.764 175.637 176.600 -0.331 0.000 0.967 65 K CA -0.227 55.713 56.287 -0.579 0.000 0.844 65 K CB 1.776 33.625 32.500 -1.085 0.000 1.099 65 K HN 0.732 nan 8.250 nan 0.000 0.441 66 T N 2.918 117.366 114.554 -0.176 0.000 2.807 66 T HA 0.278 4.628 4.350 -0.000 0.000 0.279 66 T C -1.092 173.590 174.700 -0.031 0.000 0.993 66 T CA -0.588 61.445 62.100 -0.113 0.000 0.970 66 T CB 0.979 69.825 68.868 -0.036 0.000 0.950 66 T HN 0.658 nan 8.240 nan 0.000 0.441 67 E N 3.552 123.735 120.200 -0.028 0.000 2.231 67 E HA 0.554 4.903 4.350 -0.000 0.000 0.277 67 E C -0.539 176.272 176.600 0.353 0.000 0.999 67 E CA -0.594 55.946 56.400 0.233 0.000 0.827 67 E CB 1.531 31.427 29.700 0.326 0.000 1.101 67 E HN 0.525 nan 8.360 nan 0.000 0.393 68 L N 2.474 123.939 121.223 0.404 0.000 2.304 68 L HA 0.260 4.600 4.340 -0.000 0.000 0.268 68 L C 0.966 177.990 176.870 0.257 0.000 1.010 68 L CA -0.735 54.287 54.840 0.303 0.000 0.813 68 L CB 0.648 42.864 42.059 0.262 0.000 1.315 68 L HN 0.503 nan 8.230 nan 0.000 0.445 69 L N 1.292 122.600 121.223 0.142 0.000 2.187 69 L HA -0.092 4.247 4.340 -0.000 0.000 0.213 69 L C 0.293 177.168 176.870 0.008 0.000 1.100 69 L CA 1.688 56.549 54.840 0.035 0.000 0.765 69 L CB -0.685 41.380 42.059 0.009 0.000 0.904 69 L HN 0.978 nan 8.230 nan 0.000 0.437 70 N N -4.119 114.646 118.700 0.108 0.000 3.116 70 N HA 0.058 4.798 4.740 -0.000 0.000 0.244 70 N C 0.211 175.852 175.510 0.218 0.000 1.485 70 N CA -0.137 52.985 53.050 0.120 0.000 0.884 70 N CB 0.127 38.642 38.487 0.046 0.000 1.415 70 N HN -0.008 nan 8.380 nan 0.000 0.524 71 E N -0.660 119.665 120.200 0.208 0.000 2.153 71 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 71 E C 0.115 176.782 176.600 0.112 0.000 0.988 71 E CA 1.482 57.992 56.400 0.183 0.000 0.811 71 E CB -0.119 29.671 29.700 0.149 0.000 0.746 71 E HN 0.537 nan 8.360 nan 0.000 0.466 72 D N 0.700 121.147 120.400 0.080 0.000 2.117 72 D HA -0.166 4.473 4.640 -0.000 0.000 0.197 72 D C 2.098 178.424 176.300 0.044 0.000 0.987 72 D CA 0.800 54.825 54.000 0.042 0.000 0.829 72 D CB -0.204 40.609 40.800 0.021 0.000 0.961 72 D HN 0.281 nan 8.370 nan 0.000 0.460 73 L N 0.580 121.855 121.223 0.087 0.000 2.046 73 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 73 L C 2.484 179.464 176.870 0.184 0.000 1.077 73 L CA 1.119 56.039 54.840 0.134 0.000 0.747 73 L CB -0.297 41.875 42.059 0.189 0.000 0.896 73 L HN -0.011 nan 8.230 nan 0.000 0.432 74 A N -0.140 122.784 122.820 0.173 0.000 1.898 74 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 74 A C 2.290 179.933 177.584 0.099 0.000 1.181 74 A CA 1.536 53.669 52.037 0.161 0.000 0.620 74 A CB -0.312 18.768 19.000 0.134 0.000 0.819 74 A HN 0.293 nan 8.150 nan 0.000 0.442 75 K N -0.308 120.125 120.400 0.055 0.000 2.057 75 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 75 K C 2.196 178.781 176.600 -0.025 0.000 1.049 75 K CA 1.637 57.932 56.287 0.013 0.000 0.931 75 K CB -0.162 32.340 32.500 0.003 0.000 0.714 75 K HN 0.511 nan 8.250 nan 0.000 0.440 76 K N 0.332 120.686 120.400 -0.077 0.000 2.020 76 K HA -0.190 4.129 4.320 -0.000 0.000 0.212 76 K C 1.495 177.916 176.600 -0.298 0.000 1.050 76 K CA 1.751 57.887 56.287 -0.251 0.000 0.929 76 K CB -0.083 32.160 32.500 -0.428 0.000 0.714 76 K HN 0.189 nan 8.250 nan 0.000 0.443 77 Y N 0.294 120.625 120.300 0.052 0.000 2.457 77 Y HA 0.110 4.660 4.550 -0.000 0.000 0.263 77 Y C 1.954 177.891 175.900 0.062 0.000 1.164 77 Y CA -0.033 58.110 58.100 0.071 0.000 1.274 77 Y CB 0.270 38.794 38.460 0.106 0.000 1.097 77 Y HN 0.069 nan 8.280 nan 0.000 0.523 78 K N 0.824 121.303 120.400 0.132 0.000 2.015 78 K HA -0.223 4.097 4.320 -0.000 0.000 0.216 78 K C 0.337 176.955 176.600 0.030 0.000 1.052 78 K CA 2.262 58.579 56.287 0.049 0.000 0.937 78 K CB -0.100 32.405 32.500 0.008 0.000 0.719 78 K HN 0.232 nan 8.250 nan 0.000 0.446 79 D N 0.781 121.202 120.400 0.035 0.000 2.427 79 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 79 D C -0.325 176.011 176.300 0.059 0.000 1.157 79 D CA 0.203 54.220 54.000 0.029 0.000 0.828 79 D CB 0.384 41.190 40.800 0.009 0.000 0.974 79 D HN 0.207 nan 8.370 nan 0.000 0.498 80 E N 0.575 120.842 120.200 0.112 0.000 2.283 80 E HA 0.250 4.600 4.350 -0.000 0.000 0.271 80 E C 0.023 176.718 176.600 0.158 0.000 1.031 80 E CA -0.695 55.791 56.400 0.142 0.000 0.868 80 E CB 2.640 32.469 29.700 0.216 0.000 1.094 80 E HN -0.166 nan 8.360 nan 0.000 0.401 81 V N 3.208 123.201 119.914 0.132 0.000 2.408 81 V HA 0.187 4.307 4.120 -0.000 0.000 0.267 81 V C 0.540 176.730 176.094 0.160 0.000 1.047 81 V CA -0.257 62.108 62.300 0.109 0.000 0.937 81 V CB 0.668 32.523 31.823 0.053 0.000 0.999 81 V HN 0.475 nan 8.190 nan 0.000 0.472 82 V N 2.050 122.054 119.914 0.150 0.000 3.119 82 V HA 0.793 4.912 4.120 -0.000 0.000 0.311 82 V C -1.086 175.062 176.094 0.091 0.000 1.259 82 V CA -0.933 61.450 62.300 0.138 0.000 1.067 82 V CB 2.684 34.553 31.823 0.076 0.000 1.123 82 V HN 0.612 nan 8.190 nan 0.000 0.463 83 D N 0.111 120.550 120.400 0.065 0.000 2.457 83 D HA 0.743 5.383 4.640 -0.000 0.000 0.240 83 D C -1.113 175.143 176.300 -0.073 0.000 1.041 83 D CA -0.116 53.921 54.000 0.062 0.000 0.861 83 D CB 2.337 43.238 40.800 0.169 0.000 1.394 83 D HN 0.572 nan 8.370 nan 0.000 0.473 84 V N 1.809 121.672 119.914 -0.085 0.000 2.656 84 V HA 0.457 4.577 4.120 -0.000 0.000 0.307 84 V C -1.288 174.808 176.094 0.004 0.000 1.051 84 V CA -0.791 61.422 62.300 -0.145 0.000 0.893 84 V CB 2.014 33.639 31.823 -0.331 0.000 0.999 84 V HN 0.540 nan 8.190 nan 0.000 0.426 85 Y N 2.334 122.568 120.300 -0.111 0.000 2.358 85 Y HA 0.717 5.266 4.550 -0.000 0.000 0.324 85 Y C -0.009 175.841 175.900 -0.082 0.000 1.123 85 Y CA 0.095 58.158 58.100 -0.062 0.000 1.067 85 Y CB 1.994 40.415 38.460 -0.066 0.000 1.230 85 Y HN 0.913 nan 8.280 nan 0.000 0.429 86 G N 1.693 110.389 108.800 -0.173 0.000 2.506 86 G HA2 0.380 4.340 3.960 -0.000 0.000 0.292 86 G HA3 0.380 4.340 3.960 -0.000 0.000 0.292 86 G C -1.842 172.999 174.900 -0.099 0.000 1.425 86 G CA -0.866 44.190 45.100 -0.073 0.000 0.788 86 G HN 0.529 nan 8.290 nan 0.000 0.490 87 S N -0.707 114.992 115.700 -0.002 0.000 2.438 87 S HA 0.496 4.966 4.470 -0.000 0.000 0.293 87 S C 0.448 175.103 174.600 0.092 0.000 1.141 87 S CA -0.591 57.640 58.200 0.053 0.000 1.080 87 S CB -0.376 62.868 63.200 0.073 0.000 0.978 87 S HN 0.815 nan 8.310 nan 0.000 0.479 88 N N 3.013 121.701 118.700 -0.020 0.000 2.482 88 N HA 0.679 5.419 4.740 -0.000 0.000 0.279 88 N C -0.874 174.757 175.510 0.200 0.000 1.182 88 N CA -0.862 52.151 53.050 -0.061 0.000 0.969 88 N CB 0.725 38.944 38.487 -0.447 0.000 1.201 88 N HN 0.618 nan 8.380 nan 0.000 0.523 89 Y N -3.270 116.953 120.300 -0.129 0.000 2.609 89 Y HA 0.501 5.051 4.550 -0.000 0.000 0.342 89 Y C -0.856 174.868 175.900 -0.292 0.000 1.058 89 Y CA -1.157 56.936 58.100 -0.012 0.000 1.055 89 Y CB 0.964 39.465 38.460 0.067 0.000 1.292 89 Y HN 0.579 nan 8.280 nan 0.000 0.476 90 Y N -0.009 120.356 120.300 0.108 0.000 2.652 90 Y HA 0.318 4.868 4.550 -0.000 0.000 0.275 90 Y C 0.373 176.254 175.900 -0.031 0.000 1.133 90 Y CA -0.262 57.805 58.100 -0.054 0.000 1.246 90 Y CB 0.544 39.011 38.460 0.010 0.000 1.334 90 Y HN 0.358 nan 8.280 nan 0.000 0.493 91 V N 2.934 122.998 119.914 0.250 0.000 2.485 91 V HA -0.051 4.068 4.120 -0.000 0.000 0.287 91 V C 0.217 176.374 176.094 0.105 0.000 1.022 91 V CA 0.520 62.897 62.300 0.128 0.000 1.067 91 V CB -0.592 31.294 31.823 0.105 0.000 0.967 91 V HN 0.653 nan 8.190 nan 0.000 0.479 92 N N 1.295 119.921 118.700 -0.123 0.000 2.776 92 N HA -0.184 4.555 4.740 -0.000 0.000 0.249 92 N C 0.079 175.280 175.510 -0.515 0.000 1.111 92 N CA 0.594 53.439 53.050 -0.343 0.000 0.711 92 N CB -0.879 37.649 38.487 0.069 0.000 1.065 92 N HN 0.768 nan 8.380 nan 0.000 0.556 93 c N 1.724 119.950 118.600 -0.624 0.000 2.265 93 c HA 0.590 5.160 4.570 -0.000 0.000 0.332 93 c C -0.584 173.114 174.090 -0.654 0.000 1.248 93 c CA -0.351 55.668 56.329 -0.516 0.000 1.727 93 c CB -1.035 41.131 42.510 -0.573 0.000 2.348 93 c HN 0.266 nan 8.230 nan 0.000 0.519 94 Y N 5.923 126.203 120.300 -0.034 0.000 2.457 94 Y HA 0.785 5.335 4.550 -0.000 0.000 0.343 94 Y C -0.138 175.568 175.900 -0.323 0.000 0.994 94 Y CA -1.051 56.936 58.100 -0.189 0.000 1.031 94 Y CB 1.359 39.740 38.460 -0.131 0.000 1.246 94 Y HN 0.777 nan 8.280 nan 0.000 0.449 95 F N -1.073 118.554 119.950 -0.538 0.000 2.728 95 F HA 0.542 5.069 4.527 -0.001 0.000 0.315 95 F C -0.892 174.573 175.800 -0.560 0.000 1.096 95 F CA -1.011 56.354 58.000 -1.059 0.000 0.997 95 F CB 0.496 39.030 39.000 -0.776 0.000 1.252 95 F HN 0.384 nan 8.300 nan 0.000 0.458 107 G N 0.078 108.910 108.800 0.053 0.000 2.606 107 G HA2 0.550 4.510 3.960 -0.000 0.000 0.252 107 G HA3 0.550 4.510 3.960 -0.000 0.000 0.252 107 G C -0.240 174.740 174.900 0.133 0.000 1.206 107 G CA -0.267 44.888 45.100 0.092 0.000 0.861 107 G HN 0.662 nan 8.290 nan 0.000 0.561 108 K N -0.617 119.837 120.400 0.090 0.000 2.375 108 K HA 0.665 4.985 4.320 -0.000 0.000 0.249 108 K C -0.748 175.845 176.600 -0.012 0.000 0.942 108 K CA -0.617 55.684 56.287 0.024 0.000 0.806 108 K CB 2.496 34.782 32.500 -0.358 0.000 1.227 108 K HN 0.499 nan 8.250 nan 0.000 0.430 109 T N 0.239 114.697 114.554 -0.161 0.000 2.868 109 T HA 0.532 4.882 4.350 -0.000 0.000 0.306 109 T C -1.350 173.043 174.700 -0.512 0.000 1.224 109 T CA -0.416 61.327 62.100 -0.595 0.000 1.012 109 T CB 0.839 69.082 68.868 -1.042 0.000 1.221 109 T HN 0.711 nan 8.240 nan 0.000 0.499 110 c N 3.400 121.519 118.600 -0.802 0.000 2.913 110 c HA 0.988 5.558 4.570 -0.000 0.000 0.322 110 c C -0.228 173.499 174.090 -0.604 0.000 1.292 110 c CA -0.710 55.166 56.329 -0.755 0.000 1.649 110 c CB 1.081 42.972 42.510 -1.032 0.000 2.139 110 c HN 1.094 nan 8.230 nan 0.000 0.475 111 M N 0.080 119.478 119.600 -0.336 0.000 3.472 111 M HA 0.628 5.108 4.480 -0.000 0.000 0.293 111 M C -2.339 173.826 176.300 -0.226 0.000 1.316 111 M CA -0.694 54.558 55.300 -0.081 0.000 0.857 111 M CB 1.510 34.056 32.600 -0.089 0.000 1.708 111 M HN 0.573 nan 8.290 nan 0.000 0.505 112 Y N -0.070 120.320 120.300 0.150 0.000 2.512 112 Y HA 0.706 5.256 4.550 -0.000 0.000 0.348 112 Y C 0.956 176.909 175.900 0.089 0.000 0.990 112 Y CA 0.393 58.577 58.100 0.140 0.000 1.033 112 Y CB 1.968 40.520 38.460 0.153 0.000 1.259 112 Y HN 1.147 nan 8.280 nan 0.000 0.461 113 G N 1.391 110.325 108.800 0.223 0.000 2.627 113 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.312 113 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.312 113 G C 1.051 175.952 174.900 0.001 0.000 1.299 113 G CA 0.705 45.865 45.100 0.101 0.000 0.989 113 G HN 2.075 nan 8.290 nan 0.000 0.547 114 G N -1.670 107.104 108.800 -0.042 0.000 2.153 114 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.252 114 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.252 114 G C 0.308 175.124 174.900 -0.139 0.000 0.994 114 G CA 0.881 45.936 45.100 -0.074 0.000 0.698 114 G HN 1.447 nan 8.290 nan 0.000 0.521 115 I N 1.485 121.917 120.570 -0.229 0.000 2.377 115 I HA 0.608 4.778 4.170 -0.000 0.000 0.293 115 I C 0.446 176.288 176.117 -0.457 0.000 0.987 115 I CA -0.198 60.861 61.300 -0.401 0.000 1.185 115 I CB 2.033 39.648 38.000 -0.641 0.000 1.341 115 I HN 0.250 nan 8.210 nan 0.000 0.455 116 T N 1.875 116.246 114.554 -0.305 0.000 2.933 116 T HA 0.336 4.685 4.350 -0.000 0.000 0.305 116 T C -0.636 174.054 174.700 -0.016 0.000 1.092 116 T CA -1.078 60.932 62.100 -0.149 0.000 1.008 116 T CB 1.912 70.721 68.868 -0.097 0.000 1.102 116 T HN 0.554 nan 8.240 nan 0.000 0.469 117 K N 1.297 121.774 120.400 0.128 0.000 2.485 117 K HA -0.024 4.296 4.320 -0.000 0.000 0.277 117 K C 0.856 177.531 176.600 0.125 0.000 0.990 117 K CA -0.222 56.173 56.287 0.180 0.000 0.994 117 K CB 0.328 32.936 32.500 0.180 0.000 0.906 117 K HN 0.861 nan 8.250 nan 0.000 0.488 118 H N 2.660 121.783 119.070 0.088 0.000 2.384 118 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 118 H C -0.325 175.081 175.328 0.130 0.000 1.057 118 H CA 0.718 56.845 56.048 0.132 0.000 1.370 118 H CB 0.291 30.130 29.762 0.128 0.000 1.417 118 H HN 0.727 nan 8.280 nan 0.000 0.527 119 E N 0.916 121.240 120.200 0.206 0.000 2.752 119 E HA 0.031 4.381 4.350 -0.000 0.000 0.241 119 E C 0.646 177.254 176.600 0.014 0.000 1.016 119 E CA 0.948 57.422 56.400 0.123 0.000 0.952 119 E CB -0.819 28.948 29.700 0.113 0.000 0.921 119 E HN 0.633 nan 8.360 nan 0.000 0.515 120 G N 4.798 113.585 108.800 -0.021 0.000 2.305 120 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.287 120 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.287 120 G C 0.525 175.345 174.900 -0.133 0.000 1.036 120 G CA 0.590 45.656 45.100 -0.058 0.000 0.887 120 G HN 0.710 nan 8.290 nan 0.000 0.505 121 N N -0.989 117.579 118.700 -0.219 0.000 2.170 121 N HA 0.065 4.805 4.740 -0.000 0.000 0.222 121 N C 0.185 175.268 175.510 -0.713 0.000 1.218 121 N CA -0.341 52.474 53.050 -0.391 0.000 0.889 121 N CB 0.441 38.708 38.487 -0.365 0.000 1.083 121 N HN 0.554 nan 8.380 nan 0.000 0.520 122 H N -0.692 118.088 119.070 -0.483 0.000 2.693 122 H HA 0.285 4.841 4.556 -0.000 0.000 0.348 122 H C -0.974 173.995 175.328 -0.598 0.000 1.222 122 H CA -0.253 55.451 56.048 -0.572 0.000 1.270 122 H CB 1.142 30.702 29.762 -0.336 0.000 1.798 122 H HN -0.070 nan 8.280 nan 0.000 0.592 123 F N 1.242 121.251 119.950 0.098 0.000 2.436 123 F HA 0.107 4.633 4.527 -0.001 0.000 0.340 123 F C 0.644 176.474 175.800 0.050 0.000 1.113 123 F CA -1.143 56.885 58.000 0.047 0.000 1.022 123 F CB 0.993 40.008 39.000 0.026 0.000 1.128 123 F HN 0.415 nan 8.300 nan 0.000 0.466 124 D N 2.058 122.575 120.400 0.194 0.000 2.443 124 D HA -0.024 4.616 4.640 -0.000 0.000 0.239 124 D C -0.404 175.964 176.300 0.112 0.000 1.136 124 D CA -0.089 53.981 54.000 0.116 0.000 0.879 124 D CB 0.414 41.264 40.800 0.083 0.000 1.195 124 D HN 0.833 nan 8.370 nan 0.000 0.443 125 N N 0.950 119.698 118.700 0.081 0.000 2.643 125 N HA -0.109 4.631 4.740 -0.000 0.000 0.267 125 N C 0.759 176.315 175.510 0.077 0.000 1.158 125 N CA 0.017 53.107 53.050 0.065 0.000 0.684 125 N CB -1.240 37.277 38.487 0.051 0.000 0.879 125 N HN 0.857 nan 8.380 nan 0.000 0.553 126 G N 0.817 109.669 108.800 0.086 0.000 2.483 126 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.309 126 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.309 126 G C 0.035 174.994 174.900 0.099 0.000 0.908 126 G CA 0.924 46.081 45.100 0.096 0.000 0.943 126 G HN 0.767 nan 8.290 nan 0.000 0.511 127 N N -0.844 117.932 118.700 0.126 0.000 2.514 127 N HA 0.542 5.281 4.740 -0.000 0.000 0.277 127 N C 0.176 175.712 175.510 0.043 0.000 1.126 127 N CA -0.493 52.585 53.050 0.047 0.000 0.978 127 N CB 0.835 39.323 38.487 0.001 0.000 1.106 127 N HN 0.181 nan 8.380 nan 0.000 0.461 128 L N 1.686 122.861 121.223 -0.080 0.000 2.342 128 L HA 0.363 4.702 4.340 -0.000 0.000 0.271 128 L C -0.148 176.543 176.870 -0.298 0.000 1.008 128 L CA -0.917 53.871 54.840 -0.086 0.000 0.818 128 L CB 1.787 43.841 42.059 -0.008 0.000 1.296 128 L HN 0.415 nan 8.230 nan 0.000 0.427 129 Q N 2.452 122.073 119.800 -0.298 0.000 2.278 129 Q HA 0.286 4.626 4.340 -0.000 0.000 0.257 129 Q C -0.919 175.001 176.000 -0.134 0.000 0.928 129 Q CA -0.206 55.413 55.803 -0.307 0.000 0.932 129 Q CB 0.983 29.596 28.738 -0.208 0.000 1.221 129 Q HN 0.395 nan 8.270 nan 0.000 0.434 130 N N 2.457 121.077 118.700 -0.133 0.000 2.518 130 N HA 0.379 5.118 4.740 -0.000 0.000 0.283 130 N C -1.257 174.195 175.510 -0.097 0.000 1.119 130 N CA -0.184 52.805 53.050 -0.102 0.000 0.983 130 N CB 1.533 39.959 38.487 -0.100 0.000 1.139 130 N HN 0.360 nan 8.380 nan 0.000 0.465 131 V N 2.547 122.395 119.914 -0.110 0.000 2.531 131 V HA 0.229 4.348 4.120 -0.000 0.000 0.301 131 V C -0.094 175.876 176.094 -0.206 0.000 1.034 131 V CA -0.942 61.285 62.300 -0.123 0.000 0.865 131 V CB 1.956 33.726 31.823 -0.088 0.000 0.995 131 V HN 0.461 nan 8.190 nan 0.000 0.424 132 L N 6.664 127.763 121.223 -0.206 0.000 2.410 132 L HA 0.500 4.839 4.340 -0.000 0.000 0.273 132 L C -0.379 176.257 176.870 -0.389 0.000 1.152 132 L CA 0.761 55.435 54.840 -0.277 0.000 0.855 132 L CB 1.038 42.980 42.059 -0.194 0.000 1.129 132 L HN 0.467 nan 8.230 nan 0.000 0.463 133 V N 6.453 126.004 119.914 -0.605 0.000 2.482 133 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 133 V C -0.092 175.635 176.094 -0.612 0.000 1.026 133 V CA -0.671 61.191 62.300 -0.729 0.000 0.856 133 V CB 1.500 32.561 31.823 -1.269 0.000 1.001 133 V HN 0.711 nan 8.190 nan 0.000 0.424 134 R N 3.150 123.432 120.500 -0.364 0.000 2.338 134 R HA 0.710 5.049 4.340 -0.000 0.000 0.317 134 R C -1.119 174.984 176.300 -0.328 0.000 0.968 134 R CA -0.610 55.300 56.100 -0.316 0.000 0.849 134 R CB 2.266 32.431 30.300 -0.225 0.000 1.128 134 R HN 0.518 nan 8.270 nan 0.000 0.448 135 V N 4.620 124.317 119.914 -0.362 0.000 2.427 135 V HA 0.312 4.432 4.120 -0.000 0.000 0.286 135 V C -0.860 174.908 176.094 -0.544 0.000 1.034 135 V CA -0.622 61.495 62.300 -0.304 0.000 0.893 135 V CB 0.904 32.669 31.823 -0.096 0.000 0.982 135 V HN 0.574 nan 8.190 nan 0.000 0.452 136 Y N 2.325 122.408 120.300 -0.362 0.000 2.364 136 Y HA 0.551 5.101 4.550 -0.000 0.000 0.340 136 Y C 0.342 176.114 175.900 -0.214 0.000 0.975 136 Y CA -0.854 57.061 58.100 -0.308 0.000 1.089 136 Y CB 1.661 39.834 38.460 -0.478 0.000 1.192 136 Y HN 0.590 nan 8.280 nan 0.000 0.454 137 E N 3.352 123.556 120.200 0.006 0.000 2.182 137 E HA 0.268 4.618 4.350 -0.000 0.000 0.258 137 E C -0.775 175.872 176.600 0.079 0.000 0.879 137 E CA -0.693 55.735 56.400 0.047 0.000 0.754 137 E CB 0.819 30.569 29.700 0.084 0.000 1.162 137 E HN 0.603 nan 8.360 nan 0.000 0.419 138 N N 3.715 122.469 118.700 0.089 0.000 2.738 138 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 138 N C -0.527 175.034 175.510 0.085 0.000 1.047 138 N CA 1.299 54.398 53.050 0.082 0.000 0.707 138 N CB -0.825 37.704 38.487 0.070 0.000 0.937 138 N HN 0.814 nan 8.380 nan 0.000 0.545 139 K N -2.874 117.595 120.400 0.114 0.000 3.547 139 K HA -0.245 4.075 4.320 -0.000 0.000 0.309 139 K C -0.150 176.564 176.600 0.190 0.000 1.324 139 K CA 1.332 57.700 56.287 0.135 0.000 0.988 139 K CB -0.629 31.918 32.500 0.077 0.000 1.261 139 K HN 0.460 nan 8.250 nan 0.000 0.444 140 R N 1.189 121.789 120.500 0.166 0.000 2.494 140 R HA 0.230 4.570 4.340 -0.000 0.000 0.305 140 R C -0.387 175.909 176.300 -0.008 0.000 0.959 140 R CA -1.014 55.156 56.100 0.118 0.000 0.864 140 R CB 1.188 31.515 30.300 0.046 0.000 1.159 140 R HN 0.008 nan 8.270 nan 0.000 0.446 141 N N 1.398 119.998 118.700 -0.166 0.000 2.434 141 N HA -0.051 4.689 4.740 -0.000 0.000 0.268 141 N C 0.621 175.965 175.510 -0.277 0.000 1.256 141 N CA 0.448 53.161 53.050 -0.563 0.000 0.914 141 N CB 0.981 39.139 38.487 -0.548 0.000 1.088 141 N HN 0.672 nan 8.380 nan 0.000 0.478 142 T N 1.290 115.690 114.554 -0.256 0.000 3.045 142 T HA 0.203 4.553 4.350 -0.000 0.000 0.239 142 T C 1.025 175.666 174.700 -0.098 0.000 1.008 142 T CA 0.271 62.296 62.100 -0.125 0.000 1.143 142 T CB -0.240 68.585 68.868 -0.071 0.000 0.894 142 T HN 0.541 nan 8.240 nan 0.000 0.451 143 I N -1.146 119.361 120.570 -0.105 0.000 2.894 143 I HA 0.828 4.998 4.170 -0.000 0.000 0.302 143 I C -1.718 174.388 176.117 -0.018 0.000 1.188 143 I CA -1.169 60.118 61.300 -0.022 0.000 1.014 143 I CB 2.685 40.722 38.000 0.062 0.000 1.242 143 I HN -0.082 nan 8.210 nan 0.000 0.430 144 S N 3.242 118.963 115.700 0.034 0.000 2.549 144 S HA 0.914 5.384 4.470 -0.000 0.000 0.280 144 S C -0.961 173.710 174.600 0.118 0.000 1.109 144 S CA -0.524 57.668 58.200 -0.013 0.000 0.905 144 S CB 1.860 64.991 63.200 -0.116 0.000 1.081 144 S HN 0.758 nan 8.310 nan 0.000 0.477 145 F N -0.388 119.422 119.950 -0.233 0.000 3.169 145 F HA 0.783 5.310 4.527 -0.000 0.000 0.325 145 F C -1.427 174.197 175.800 -0.294 0.000 1.175 145 F CA -1.156 56.662 58.000 -0.304 0.000 0.887 145 F CB 0.765 39.419 39.000 -0.576 0.000 1.457 145 F HN 0.453 nan 8.300 nan 0.000 0.496 146 E N 0.800 120.886 120.200 -0.189 0.000 2.340 146 E HA 0.636 4.986 4.350 -0.000 0.000 0.273 146 E C -1.415 175.115 176.600 -0.118 0.000 0.891 146 E CA -1.342 54.905 56.400 -0.255 0.000 0.757 146 E CB 3.218 32.830 29.700 -0.148 0.000 1.231 146 E HN 0.696 nan 8.360 nan 0.000 0.439 147 V N -1.136 118.692 119.914 -0.144 0.000 2.994 147 V HA 0.581 4.701 4.120 -0.000 0.000 0.318 147 V C -0.651 175.412 176.094 -0.052 0.000 1.085 147 V CA -0.824 61.453 62.300 -0.039 0.000 0.998 147 V CB 1.633 33.447 31.823 -0.015 0.000 1.063 147 V HN 0.650 nan 8.190 nan 0.000 0.447 148 Q N 0.407 120.188 119.800 -0.031 0.000 2.413 148 Q HA 0.748 5.088 4.340 -0.000 0.000 0.276 148 Q C -0.914 175.059 176.000 -0.046 0.000 1.099 148 Q CA -0.600 55.181 55.803 -0.036 0.000 0.814 148 Q CB 2.379 31.105 28.738 -0.020 0.000 1.379 148 Q HN 0.930 nan 8.270 nan 0.000 0.436 149 T N -0.433 114.111 114.554 -0.016 0.000 2.894 149 T HA 0.180 4.530 4.350 -0.000 0.000 0.309 149 T C -0.929 173.847 174.700 0.127 0.000 1.208 149 T CA -0.607 61.487 62.100 -0.011 0.000 1.016 149 T CB 1.149 69.993 68.868 -0.040 0.000 1.192 149 T HN 0.734 nan 8.240 nan 0.000 0.491 150 D N 2.000 122.470 120.400 0.118 0.000 2.342 150 D HA 0.160 4.799 4.640 -0.000 0.000 0.221 150 D C -0.007 176.296 176.300 0.006 0.000 1.101 150 D CA -0.140 54.002 54.000 0.238 0.000 0.837 150 D CB 0.255 41.193 40.800 0.231 0.000 0.938 150 D HN 0.437 nan 8.370 nan 0.000 0.508 151 K N 0.335 120.692 120.400 -0.072 0.000 2.259 151 K HA 0.365 4.684 4.320 -0.000 0.000 0.252 151 K C 0.599 177.058 176.600 -0.235 0.000 0.936 151 K CA -0.782 55.280 56.287 -0.375 0.000 0.810 151 K CB 2.611 34.929 32.500 -0.304 0.000 1.143 151 K HN -0.280 nan 8.250 nan 0.000 0.427 152 K N 0.369 120.503 120.400 -0.443 0.000 2.044 152 K HA -0.023 4.296 4.320 -0.000 0.000 0.204 152 K C 0.777 177.340 176.600 -0.062 0.000 1.049 152 K CA 0.842 57.028 56.287 -0.169 0.000 0.945 152 K CB 0.179 32.530 32.500 -0.249 0.000 0.724 152 K HN 0.342 nan 8.250 nan 0.000 0.440 153 S N 1.265 116.893 115.700 -0.119 0.000 2.520 153 S HA 0.317 4.787 4.470 -0.000 0.000 0.324 153 S C -1.027 173.526 174.600 -0.078 0.000 1.069 153 S CA -0.706 57.457 58.200 -0.062 0.000 1.121 153 S CB 0.917 64.086 63.200 -0.052 0.000 0.971 153 S HN 0.044 nan 8.310 nan 0.000 0.463 154 V N 5.267 125.155 119.914 -0.043 0.000 2.815 154 V HA 0.746 4.866 4.120 -0.000 0.000 0.314 154 V C 0.268 176.341 176.094 -0.035 0.000 1.064 154 V CA -0.519 61.747 62.300 -0.057 0.000 0.952 154 V CB 2.173 33.965 31.823 -0.051 0.000 1.020 154 V HN 0.988 nan 8.190 nan 0.000 0.439 155 T N 3.276 117.797 114.554 -0.055 0.000 2.913 155 T HA 0.463 4.813 4.350 -0.000 0.000 0.297 155 T C 1.200 175.882 174.700 -0.031 0.000 1.029 155 T CA 0.162 62.234 62.100 -0.047 0.000 1.104 155 T CB 1.400 70.230 68.868 -0.063 0.000 0.964 155 T HN 1.225 nan 8.240 nan 0.000 0.532 156 A N 1.443 124.234 122.820 -0.049 0.000 1.972 156 A HA -0.126 4.193 4.320 -0.000 0.000 0.219 156 A C 2.405 180.019 177.584 0.050 0.000 1.169 156 A CA 1.793 53.739 52.037 -0.152 0.000 0.635 156 A CB -1.012 17.792 19.000 -0.327 0.000 0.810 156 A HN 1.023 nan 8.150 nan 0.000 0.446 157 Q N -0.064 119.705 119.800 -0.052 0.000 2.061 157 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 157 Q C 2.056 178.016 176.000 -0.066 0.000 0.984 157 Q CA 2.128 57.730 55.803 -0.335 0.000 0.846 157 Q CB -0.296 27.970 28.738 -0.786 0.000 0.902 157 Q HN 0.787 nan 8.270 nan 0.000 0.421 158 E N 0.069 120.253 120.200 -0.026 0.000 2.058 158 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 158 E C 2.103 178.681 176.600 -0.036 0.000 0.997 158 E CA 1.388 57.740 56.400 -0.080 0.000 0.801 158 E CB -0.175 29.300 29.700 -0.376 0.000 0.746 158 E HN 0.514 nan 8.360 nan 0.000 0.450 159 L N 0.808 122.076 121.223 0.075 0.000 2.093 159 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 159 L C 2.545 179.589 176.870 0.290 0.000 1.085 159 L CA 1.236 56.181 54.840 0.174 0.000 0.755 159 L CB -0.530 41.718 42.059 0.314 0.000 0.904 159 L HN 0.250 nan 8.230 nan 0.000 0.435 160 D N 0.880 121.557 120.400 0.462 0.000 2.084 160 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 160 D C 2.184 178.741 176.300 0.428 0.000 0.990 160 D CA 1.475 55.792 54.000 0.528 0.000 0.826 160 D CB -0.035 41.201 40.800 0.726 0.000 0.971 160 D HN 0.246 nan 8.370 nan 0.000 0.453 161 I N 0.194 121.046 120.570 0.470 0.000 2.163 161 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 161 I C 2.492 178.869 176.117 0.434 0.000 1.085 161 I CA 1.245 62.899 61.300 0.591 0.000 1.347 161 I CB -0.186 38.124 38.000 0.517 0.000 1.044 161 I HN 0.001 nan 8.210 nan 0.000 0.408 162 K N 0.691 121.264 120.400 0.287 0.000 2.097 162 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 162 K C 2.258 179.031 176.600 0.289 0.000 1.049 162 K CA 1.446 57.871 56.287 0.230 0.000 0.933 162 K CB -0.259 32.301 32.500 0.100 0.000 0.717 162 K HN 0.333 nan 8.250 nan 0.000 0.442 163 A N 1.665 124.649 122.820 0.273 0.000 1.873 163 A HA -0.161 4.158 4.320 -0.000 0.000 0.215 163 A C 2.029 179.806 177.584 0.322 0.000 1.186 163 A CA 1.253 53.488 52.037 0.330 0.000 0.616 163 A CB -0.335 18.770 19.000 0.174 0.000 0.823 163 A HN 0.193 nan 8.150 nan 0.000 0.442 164 R N -0.665 119.973 120.500 0.231 0.000 2.092 164 R HA -0.128 4.211 4.340 -0.000 0.000 0.231 164 R C 2.138 178.567 176.300 0.215 0.000 1.119 164 R CA 1.393 57.575 56.100 0.136 0.000 0.970 164 R CB -0.499 29.769 30.300 -0.053 0.000 0.864 164 R HN 0.671 nan 8.270 nan 0.000 0.440 165 N N 0.956 119.844 118.700 0.313 0.000 2.069 165 N HA -0.216 4.523 4.740 -0.000 0.000 0.191 165 N C 1.530 177.157 175.510 0.196 0.000 1.031 165 N CA 1.266 54.490 53.050 0.290 0.000 0.852 165 N CB -0.248 38.432 38.487 0.322 0.000 1.018 165 N HN 0.136 nan 8.380 nan 0.000 0.423 166 F N 0.821 120.802 119.950 0.051 0.000 2.102 166 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 166 F C 1.832 177.530 175.800 -0.169 0.000 1.105 166 F CA 1.271 59.208 58.000 -0.105 0.000 1.239 166 F CB -0.239 38.608 39.000 -0.254 0.000 0.991 166 F HN 0.068 nan 8.300 nan 0.000 0.474 167 L N -0.205 121.039 121.223 0.034 0.000 2.275 167 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 167 L C 2.345 179.136 176.870 -0.132 0.000 1.119 167 L CA 0.827 55.615 54.840 -0.085 0.000 0.790 167 L CB -0.571 41.475 42.059 -0.021 0.000 0.919 167 L HN 0.250 nan 8.230 nan 0.000 0.443 168 I N -0.134 120.395 120.570 -0.068 0.000 2.286 168 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 168 I C 2.116 178.199 176.117 -0.057 0.000 1.104 168 I CA 1.018 62.306 61.300 -0.020 0.000 1.397 168 I CB -0.225 37.840 38.000 0.109 0.000 1.072 168 I HN 0.350 nan 8.210 nan 0.000 0.417 169 N N 0.883 119.508 118.700 -0.124 0.000 2.300 169 N HA -0.113 4.627 4.740 -0.000 0.000 0.179 169 N C 1.650 177.009 175.510 -0.253 0.000 1.016 169 N CA 1.147 54.099 53.050 -0.164 0.000 0.876 169 N CB -0.006 38.373 38.487 -0.180 0.000 0.979 169 N HN 0.254 nan 8.380 nan 0.000 0.432 170 K N 0.069 120.220 120.400 -0.415 0.000 2.352 170 K HA 0.214 4.534 4.320 -0.000 0.000 0.194 170 K C 0.869 177.339 176.600 -0.217 0.000 1.038 170 K CA 0.508 56.554 56.287 -0.402 0.000 1.023 170 K CB 0.648 32.709 32.500 -0.731 0.000 0.840 170 K HN -0.126 nan 8.250 nan 0.000 0.519 171 K N 0.242 120.552 120.400 -0.150 0.000 2.562 171 K HA 0.199 4.519 4.320 -0.000 0.000 0.201 171 K C -0.687 175.935 176.600 0.038 0.000 1.131 171 K CA -0.021 56.252 56.287 -0.023 0.000 1.059 171 K CB 0.862 33.376 32.500 0.023 0.000 0.913 171 K HN 0.027 nan 8.250 nan 0.000 0.563 172 N N 1.931 120.624 118.700 -0.012 0.000 2.714 172 N HA -0.217 4.523 4.740 -0.000 0.000 0.252 172 N C 0.955 176.492 175.510 0.045 0.000 1.014 172 N CA 0.451 53.512 53.050 0.019 0.000 0.735 172 N CB -1.181 37.316 38.487 0.016 0.000 0.924 172 N HN 0.184 nan 8.380 nan 0.000 0.540 173 L N -0.507 120.695 121.223 -0.035 0.000 2.051 173 L HA -0.134 4.205 4.340 -0.000 0.000 0.214 173 L C 0.298 176.990 176.870 -0.297 0.000 1.076 173 L CA 1.950 56.665 54.840 -0.208 0.000 0.758 173 L CB -0.143 41.603 42.059 -0.521 0.000 0.890 173 L HN 0.367 nan 8.230 nan 0.000 0.433 174 Y N -0.952 119.404 120.300 0.092 0.000 2.462 174 Y HA 0.561 5.111 4.550 -0.000 0.000 0.346 174 Y C 0.210 176.155 175.900 0.076 0.000 0.976 174 Y CA -1.161 56.978 58.100 0.065 0.000 1.044 174 Y CB 1.431 39.919 38.460 0.045 0.000 1.230 174 Y HN 0.014 nan 8.280 nan 0.000 0.455 175 E N 1.053 121.393 120.200 0.234 0.000 2.370 175 E HA 0.207 4.557 4.350 -0.000 0.000 0.259 175 E C -0.072 176.642 176.600 0.189 0.000 0.947 175 E CA -0.858 55.656 56.400 0.190 0.000 0.809 175 E CB 1.571 31.358 29.700 0.145 0.000 1.300 175 E HN 0.589 nan 8.360 nan 0.000 0.419 176 F N 2.043 122.048 119.950 0.093 0.000 2.065 176 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 176 F C 0.495 176.346 175.800 0.085 0.000 1.112 176 F CA 1.565 59.614 58.000 0.082 0.000 1.212 176 F CB -0.037 38.999 39.000 0.060 0.000 0.975 176 F HN 0.452 nan 8.300 nan 0.000 0.476 177 N N -0.130 118.555 118.700 -0.025 0.000 2.442 177 N HA 0.418 5.158 4.740 -0.000 0.000 0.274 177 N C -0.481 175.045 175.510 0.026 0.000 1.002 177 N CA 0.102 53.083 53.050 -0.116 0.000 0.910 177 N CB 1.833 40.315 38.487 -0.009 0.000 1.244 177 N HN 0.333 nan 8.380 nan 0.000 0.492 178 S N 0.895 116.624 115.700 0.048 0.000 3.756 178 S HA -0.124 4.346 4.470 -0.000 0.000 0.640 178 S C -0.484 174.186 174.600 0.116 0.000 2.059 178 S CA 0.405 58.667 58.200 0.104 0.000 2.224 178 S CB -1.169 62.079 63.200 0.079 0.000 0.327 178 S HN 1.269 nan 8.310 nan 0.000 1.789 179 S N 0.254 116.025 115.700 0.118 0.000 2.599 179 S HA 0.788 5.258 4.470 -0.000 0.000 0.287 179 S C -2.342 172.268 174.600 0.015 0.000 1.105 179 S CA -0.817 57.453 58.200 0.117 0.000 0.899 179 S CB 1.609 64.934 63.200 0.208 0.000 1.100 179 S HN 0.488 nan 8.310 nan 0.000 0.482 180 P HA 0.115 nan 4.420 nan 0.000 0.226 180 P C -0.875 176.125 177.300 -0.500 0.000 1.153 180 P CA 0.930 63.820 63.100 -0.351 0.000 0.777 180 P CB -0.089 31.281 31.700 -0.550 0.000 0.794 181 Y N -1.201 119.103 120.300 0.008 0.000 2.420 181 Y HA 0.283 4.833 4.550 -0.000 0.000 0.334 181 Y C 1.781 177.705 175.900 0.040 0.000 1.094 181 Y CA -0.713 57.395 58.100 0.013 0.000 1.126 181 Y CB 1.158 39.612 38.460 -0.010 0.000 1.217 181 Y HN -0.279 nan 8.280 nan 0.000 0.462 182 E N 0.935 121.250 120.200 0.192 0.000 2.102 182 E HA 0.007 4.356 4.350 -0.000 0.000 0.190 182 E C 0.191 176.887 176.600 0.160 0.000 0.971 182 E CA 1.121 57.608 56.400 0.144 0.000 0.821 182 E CB 0.251 30.016 29.700 0.108 0.000 0.777 182 E HN 0.710 nan 8.360 nan 0.000 0.460 183 T N -3.194 111.460 114.554 0.167 0.000 2.865 183 T HA 0.803 5.152 4.350 -0.000 0.000 0.294 183 T C -0.113 174.667 174.700 0.132 0.000 1.119 183 T CA -0.552 61.642 62.100 0.157 0.000 1.007 183 T CB 1.863 70.814 68.868 0.139 0.000 1.225 183 T HN 0.207 nan 8.240 nan 0.000 0.515 184 G N 0.779 109.667 108.800 0.147 0.000 2.658 184 G HA2 0.560 4.519 3.960 -0.000 0.000 0.301 184 G HA3 0.560 4.519 3.960 -0.000 0.000 0.301 184 G C -1.779 173.245 174.900 0.206 0.000 1.481 184 G CA -0.852 44.292 45.100 0.074 0.000 0.931 184 G HN 1.300 nan 8.290 nan 0.000 0.573 185 Y N 0.356 120.695 120.300 0.065 0.000 2.534 185 Y HA 0.825 5.375 4.550 -0.000 0.000 0.345 185 Y C -1.079 174.905 175.900 0.141 0.000 1.031 185 Y CA -1.839 56.348 58.100 0.144 0.000 1.022 185 Y CB 1.938 40.420 38.460 0.036 0.000 1.292 185 Y HN 0.633 nan 8.280 nan 0.000 0.459 186 I N 3.859 124.637 120.570 0.347 0.000 2.378 186 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 186 I C -1.132 175.108 176.117 0.205 0.000 0.992 186 I CA -0.819 60.572 61.300 0.150 0.000 1.154 186 I CB 1.092 39.192 38.000 0.167 0.000 1.315 186 I HN 0.854 nan 8.210 nan 0.000 0.448 187 K N 6.983 127.399 120.400 0.026 0.000 2.221 187 K HA 0.473 4.793 4.320 -0.000 0.000 0.258 187 K C -1.817 174.573 176.600 -0.349 0.000 0.944 187 K CA -0.501 55.792 56.287 0.010 0.000 0.823 187 K CB 1.183 33.763 32.500 0.133 0.000 1.113 187 K HN 0.434 nan 8.250 nan 0.000 0.431 188 F N 4.209 123.849 119.950 -0.516 0.000 2.436 188 F HA 0.432 4.958 4.527 -0.000 0.000 0.340 188 F C -0.239 175.304 175.800 -0.428 0.000 1.113 188 F CA -0.825 56.824 58.000 -0.584 0.000 1.022 188 F CB 1.186 39.538 39.000 -1.079 0.000 1.128 188 F HN 0.294 nan 8.300 nan 0.000 0.466 189 I N 2.902 123.426 120.570 -0.078 0.000 2.382 189 I HA 0.240 4.409 4.170 -0.000 0.000 0.285 189 I C -0.250 175.890 176.117 0.038 0.000 1.007 189 I CA -0.399 60.889 61.300 -0.019 0.000 1.142 189 I CB 1.183 39.165 38.000 -0.031 0.000 1.289 189 I HN 0.532 nan 8.210 nan 0.000 0.453 190 E N 4.454 124.705 120.200 0.084 0.000 2.313 190 E HA 0.133 4.483 4.350 -0.000 0.000 0.272 190 E C 0.634 177.271 176.600 0.061 0.000 1.038 190 E CA -0.370 56.090 56.400 0.100 0.000 0.863 190 E CB 0.836 30.624 29.700 0.147 0.000 1.060 190 E HN 0.562 nan 8.360 nan 0.000 0.402 191 N N 2.251 120.982 118.700 0.051 0.000 2.519 191 N HA -0.194 4.546 4.740 -0.000 0.000 0.186 191 N C 0.612 176.141 175.510 0.032 0.000 1.062 191 N CA 0.900 53.970 53.050 0.033 0.000 0.910 191 N CB -0.229 38.274 38.487 0.028 0.000 0.958 191 N HN 0.426 nan 8.380 nan 0.000 0.445 192 N N -0.944 117.781 118.700 0.041 0.000 2.322 192 N HA 0.128 4.868 4.740 -0.000 0.000 0.194 192 N C 1.164 176.696 175.510 0.036 0.000 1.126 192 N CA 0.564 53.635 53.050 0.035 0.000 0.845 192 N CB -0.189 38.321 38.487 0.037 0.000 0.976 192 N HN 0.346 nan 8.380 nan 0.000 0.475 193 G N 0.114 108.938 108.800 0.040 0.000 2.217 193 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.246 193 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.246 193 G C -0.030 174.903 174.900 0.054 0.000 0.990 193 G CA 0.113 45.236 45.100 0.037 0.000 0.627 193 G HN 0.697 nan 8.290 nan 0.000 0.522 194 N N 1.418 120.163 118.700 0.076 0.000 2.513 194 N HA 0.508 5.247 4.740 -0.000 0.000 0.268 194 N C 0.347 175.951 175.510 0.156 0.000 1.180 194 N CA 1.155 54.272 53.050 0.112 0.000 0.948 194 N CB 0.719 39.279 38.487 0.123 0.000 1.083 194 N HN 0.660 nan 8.380 nan 0.000 0.455 195 T N 0.332 114.987 114.554 0.168 0.000 2.906 195 T HA 0.765 5.115 4.350 -0.000 0.000 0.295 195 T C -0.719 174.142 174.700 0.267 0.000 1.061 195 T CA -0.837 61.350 62.100 0.144 0.000 1.000 195 T CB 0.735 69.645 68.868 0.071 0.000 1.103 195 T HN 0.441 nan 8.240 nan 0.000 0.486 196 F N -0.900 119.106 119.950 0.093 0.000 2.693 196 F HA 0.867 5.394 4.527 -0.000 0.000 0.309 196 F C -1.899 173.934 175.800 0.054 0.000 1.129 196 F CA -1.472 56.519 58.000 -0.015 0.000 0.948 196 F CB 1.207 40.110 39.000 -0.162 0.000 1.315 196 F HN 0.945 nan 8.300 nan 0.000 0.447 197 W N 0.506 121.772 121.300 -0.056 0.000 3.075 197 W HA 0.729 5.389 4.660 -0.000 0.000 0.334 197 W C -2.744 173.720 176.519 -0.092 0.000 1.243 197 W CA -1.883 55.388 57.345 -0.124 0.000 1.170 197 W CB 0.870 30.332 29.460 0.004 0.000 1.452 197 W HN 0.766 nan 8.180 nan 0.000 0.572 198 Y N 1.036 121.644 120.300 0.513 0.000 2.425 198 Y HA 0.179 4.729 4.550 -0.000 0.000 0.344 198 Y C 0.299 176.509 175.900 0.516 0.000 0.969 198 Y CA -1.089 57.194 58.100 0.305 0.000 1.052 198 Y CB 2.017 40.638 38.460 0.268 0.000 1.215 198 Y HN 0.244 nan 8.280 nan 0.000 0.451 199 D N 3.024 123.768 120.400 0.573 0.000 2.351 199 D HA 0.118 4.758 4.640 -0.000 0.000 0.251 199 D C 0.227 176.827 176.300 0.500 0.000 1.137 199 D CA 0.201 54.501 54.000 0.501 0.000 0.879 199 D CB 1.231 42.176 40.800 0.242 0.000 1.181 199 D HN 0.654 nan 8.370 nan 0.000 0.448 200 M N 2.468 122.322 119.600 0.424 0.000 2.502 200 M HA 0.089 4.569 4.480 -0.000 0.000 0.243 200 M C 0.219 176.697 176.300 0.297 0.000 1.130 200 M CA 0.256 55.790 55.300 0.390 0.000 1.055 200 M CB 0.304 33.061 32.600 0.263 0.000 1.457 200 M HN 0.181 nan 8.290 nan 0.000 0.488 201 M N 1.660 121.418 119.600 0.264 0.000 2.423 201 M HA 0.454 4.934 4.480 -0.000 0.000 0.335 201 M C -2.346 173.988 176.300 0.057 0.000 1.177 201 M CA -2.681 52.688 55.300 0.116 0.000 1.038 201 M CB 0.838 33.548 32.600 0.183 0.000 1.641 201 M HN -0.218 nan 8.290 nan 0.000 0.455 202 P HA 0.221 nan 4.420 nan 0.000 0.272 202 P C -0.791 176.299 177.300 -0.350 0.000 1.223 202 P CA -0.320 62.465 63.100 -0.524 0.000 0.784 202 P CB 0.427 31.274 31.700 -1.421 0.000 0.923 203 A N 3.998 126.619 122.820 -0.332 0.000 2.448 203 A HA 0.357 4.676 4.320 -0.000 0.000 0.239 203 A C -1.808 175.685 177.584 -0.152 0.000 1.080 203 A CA -1.056 50.613 52.037 -0.613 0.000 0.779 203 A CB -1.468 17.379 19.000 -0.255 0.000 1.026 203 A HN 0.481 nan 8.150 nan 0.000 0.499 204 P HA 0.445 nan 4.420 nan 0.000 0.269 204 P C 0.392 177.765 177.300 0.122 0.000 1.215 204 P CA 1.104 64.252 63.100 0.079 0.000 0.780 204 P CB 0.837 32.567 31.700 0.049 0.000 0.898 205 G N 2.162 111.031 108.800 0.115 0.000 2.331 205 G HA2 0.009 3.969 3.960 -0.000 0.000 0.402 205 G HA3 0.009 3.969 3.960 -0.000 0.000 0.402 205 G C -0.631 174.236 174.900 -0.056 0.000 1.275 205 G CA 0.087 45.219 45.100 0.053 0.000 1.003 205 G HN 0.538 nan 8.290 nan 0.000 0.500 206 D N -0.450 119.900 120.400 -0.083 0.000 2.395 206 D HA 0.299 4.939 4.640 -0.000 0.000 0.213 206 D C 0.509 176.721 176.300 -0.147 0.000 1.110 206 D CA 0.299 54.173 54.000 -0.208 0.000 0.835 206 D CB 0.369 41.089 40.800 -0.132 0.000 0.965 206 D HN 0.570 nan 8.370 nan 0.000 0.505 207 K N -0.139 120.286 120.400 0.042 0.000 2.498 207 K HA 0.399 4.719 4.320 -0.000 0.000 0.254 207 K C -1.732 175.116 176.600 0.413 0.000 0.933 207 K CA -0.940 55.448 56.287 0.168 0.000 0.806 207 K CB 2.179 34.735 32.500 0.093 0.000 1.301 207 K HN -0.069 nan 8.250 nan 0.000 0.432 208 F N 2.994 123.094 119.950 0.249 0.000 2.388 208 F HA 0.234 4.761 4.527 -0.001 0.000 0.358 208 F C -0.392 175.441 175.800 0.055 0.000 1.122 208 F CA -1.277 56.808 58.000 0.142 0.000 1.056 208 F CB 0.890 39.921 39.000 0.051 0.000 1.155 208 F HN 0.422 nan 8.300 nan 0.000 0.461 209 D N 5.868 126.019 120.400 -0.415 0.000 2.453 209 D HA 0.094 4.734 4.640 -0.000 0.000 0.223 209 D C 0.856 176.668 176.300 -0.813 0.000 1.183 209 D CA 0.234 53.976 54.000 -0.429 0.000 0.933 209 D CB 0.878 41.561 40.800 -0.196 0.000 1.038 209 D HN 0.777 nan 8.370 nan 0.000 0.513 210 Q N 1.306 120.597 119.800 -0.848 0.000 2.061 210 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 210 Q C 1.867 177.611 176.000 -0.427 0.000 0.984 210 Q CA 1.454 56.845 55.803 -0.687 0.000 0.846 210 Q CB -0.080 28.523 28.738 -0.225 0.000 0.902 210 Q HN 0.394 nan 8.270 nan 0.000 0.421 211 S N 0.432 115.821 115.700 -0.518 0.000 2.359 211 S HA -0.212 4.257 4.470 -0.000 0.000 0.224 211 S C 1.889 176.291 174.600 -0.331 0.000 1.035 211 S CA 1.560 59.356 58.200 -0.673 0.000 1.018 211 S CB -0.031 62.790 63.200 -0.632 0.000 0.876 211 S HN 0.099 nan 8.310 nan 0.000 0.448 212 K N 0.047 120.290 120.400 -0.262 0.000 2.057 212 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 212 K C 1.868 178.329 176.600 -0.232 0.000 1.049 212 K CA 1.543 57.705 56.287 -0.209 0.000 0.931 212 K CB -0.832 31.592 32.500 -0.127 0.000 0.714 212 K HN 0.595 nan 8.250 nan 0.000 0.440 213 Y N 0.583 120.704 120.300 -0.298 0.000 2.145 213 Y HA -0.120 4.429 4.550 -0.000 0.000 0.286 213 Y C 1.480 177.216 175.900 -0.274 0.000 1.145 213 Y CA 1.660 59.652 58.100 -0.179 0.000 1.148 213 Y CB -0.145 38.308 38.460 -0.011 0.000 0.981 213 Y HN -0.028 nan 8.280 nan 0.000 0.507 214 L N -0.116 120.945 121.223 -0.270 0.000 2.362 214 L HA -0.205 4.134 4.340 -0.000 0.000 0.219 214 L C 2.568 179.030 176.870 -0.680 0.000 1.134 214 L CA 1.055 55.713 54.840 -0.302 0.000 0.807 214 L CB -0.484 41.678 42.059 0.172 0.000 0.927 214 L HN 0.366 nan 8.230 nan 0.000 0.447 215 M N 0.467 119.437 119.600 -1.050 0.000 2.346 215 M HA -0.255 4.225 4.480 -0.000 0.000 0.263 215 M C 2.366 178.208 176.300 -0.763 0.000 1.064 215 M CA 1.593 56.032 55.300 -1.435 0.000 1.083 215 M CB -0.058 31.989 32.600 -0.922 0.000 1.399 215 M HN 0.394 nan 8.290 nan 0.000 0.435 216 M N -1.649 117.531 119.600 -0.700 0.000 2.267 216 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 216 M C 0.928 176.947 176.300 -0.469 0.000 1.063 216 M CA 1.748 56.690 55.300 -0.596 0.000 1.090 216 M CB -1.246 30.896 32.600 -0.764 0.000 1.392 216 M HN 0.218 nan 8.290 nan 0.000 0.422 217 Y N 1.232 121.321 120.300 -0.353 0.000 2.553 217 Y HA 0.038 4.588 4.550 -0.000 0.000 0.303 217 Y C 2.037 177.895 175.900 -0.070 0.000 1.194 217 Y CA -0.053 57.928 58.100 -0.198 0.000 1.305 217 Y CB -0.836 37.575 38.460 -0.083 0.000 1.045 217 Y HN 0.509 nan 8.280 nan 0.000 0.514 218 N N 1.147 119.857 118.700 0.017 0.000 2.060 218 N HA -0.244 4.495 4.740 -0.000 0.000 0.195 218 N C 1.372 176.923 175.510 0.068 0.000 1.028 218 N CA 1.632 54.721 53.050 0.065 0.000 0.861 218 N CB -0.110 38.342 38.487 -0.058 0.000 1.029 218 N HN 0.464 nan 8.380 nan 0.000 0.428 219 D N -0.063 120.342 120.400 0.009 0.000 2.351 219 D HA -0.172 4.468 4.640 -0.000 0.000 0.216 219 D C 0.271 176.584 176.300 0.021 0.000 0.968 219 D CA 0.540 54.538 54.000 -0.003 0.000 0.899 219 D CB -0.806 39.958 40.800 -0.061 0.000 0.907 219 D HN 0.258 nan 8.370 nan 0.000 0.514 220 N N -0.553 118.173 118.700 0.044 0.000 2.721 220 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 220 N C -0.864 174.643 175.510 -0.004 0.000 1.072 220 N CA 0.530 53.597 53.050 0.029 0.000 0.710 220 N CB -0.720 37.801 38.487 0.057 0.000 0.993 220 N HN 0.091 nan 8.380 nan 0.000 0.547 221 K N 0.959 121.336 120.400 -0.039 0.000 2.472 221 K HA 0.068 4.387 4.320 -0.000 0.000 0.280 221 K C 0.078 176.633 176.600 -0.076 0.000 1.028 221 K CA 0.661 56.879 56.287 -0.115 0.000 1.045 221 K CB -0.132 32.213 32.500 -0.258 0.000 0.902 221 K HN 0.422 nan 8.250 nan 0.000 0.478 222 T N -0.121 114.399 114.554 -0.056 0.000 2.912 222 T HA 0.721 5.071 4.350 -0.000 0.000 0.288 222 T C 0.071 174.779 174.700 0.013 0.000 1.030 222 T CA -0.906 61.182 62.100 -0.018 0.000 1.020 222 T CB 1.611 70.476 68.868 -0.004 0.000 1.056 222 T HN 0.279 nan 8.240 nan 0.000 0.480 223 V N -1.488 118.453 119.914 0.045 0.000 3.130 223 V HA 0.714 4.834 4.120 -0.000 0.000 0.310 223 V C -1.141 174.993 176.094 0.067 0.000 1.158 223 V CA -1.276 61.078 62.300 0.090 0.000 1.029 223 V CB 1.797 33.722 31.823 0.171 0.000 1.057 223 V HN 0.983 nan 8.190 nan 0.000 0.436 224 D N 1.491 121.934 120.400 0.071 0.000 2.352 224 D HA 0.334 4.974 4.640 -0.000 0.000 0.245 224 D C 1.461 177.802 176.300 0.068 0.000 1.224 224 D CA 0.646 54.680 54.000 0.057 0.000 0.879 224 D CB 1.535 42.366 40.800 0.051 0.000 1.057 224 D HN 0.880 nan 8.370 nan 0.000 0.491 225 S N 3.878 119.621 115.700 0.071 0.000 2.400 225 S HA -0.296 4.174 4.470 -0.000 0.000 0.232 225 S C 1.649 176.281 174.600 0.054 0.000 1.025 225 S CA 1.134 59.379 58.200 0.073 0.000 0.993 225 S CB -0.396 62.864 63.200 0.099 0.000 0.808 225 S HN 0.691 nan 8.310 nan 0.000 0.478 226 K N 1.397 121.836 120.400 0.064 0.000 2.366 226 K HA 0.089 4.409 4.320 -0.000 0.000 0.198 226 K C 1.812 178.418 176.600 0.011 0.000 1.044 226 K CA 1.242 57.546 56.287 0.028 0.000 0.973 226 K CB -0.222 32.304 32.500 0.044 0.000 0.767 226 K HN 0.558 nan 8.250 nan 0.000 0.475 227 S N -0.265 115.449 115.700 0.023 0.000 2.589 227 S HA 0.124 4.594 4.470 -0.000 0.000 0.235 227 S C 0.533 175.144 174.600 0.018 0.000 1.051 227 S CA -0.555 57.654 58.200 0.016 0.000 0.978 227 S CB 0.228 63.442 63.200 0.023 0.000 0.929 227 S HN 0.084 nan 8.310 nan 0.000 0.523 228 V N 2.676 122.612 119.914 0.037 0.000 2.843 228 V HA 0.367 4.487 4.120 -0.000 0.000 0.305 228 V C -0.544 175.549 176.094 -0.002 0.000 1.065 228 V CA 0.169 62.499 62.300 0.050 0.000 1.116 228 V CB 0.980 32.875 31.823 0.120 0.000 0.968 228 V HN 0.427 nan 8.190 nan 0.000 0.487 229 K N 6.116 126.498 120.400 -0.030 0.000 2.318 229 K HA 0.649 4.969 4.320 -0.000 0.000 0.249 229 K C -1.275 175.217 176.600 -0.180 0.000 0.942 229 K CA -0.639 55.589 56.287 -0.098 0.000 0.808 229 K CB 2.333 34.786 32.500 -0.078 0.000 1.189 229 K HN 0.546 nan 8.250 nan 0.000 0.428 230 I N 1.643 122.051 120.570 -0.270 0.000 2.569 230 I HA 0.298 4.468 4.170 -0.000 0.000 0.296 230 I C -0.666 175.264 176.117 -0.311 0.000 1.028 230 I CA -0.684 60.360 61.300 -0.427 0.000 1.082 230 I CB 2.152 39.814 38.000 -0.563 0.000 1.264 230 I HN 0.485 nan 8.210 nan 0.000 0.429 231 E N 4.753 124.790 120.200 -0.271 0.000 2.246 231 E HA 0.449 4.799 4.350 -0.000 0.000 0.266 231 E C -1.432 175.069 176.600 -0.165 0.000 0.880 231 E CA -0.648 55.672 56.400 -0.133 0.000 0.762 231 E CB 3.109 32.826 29.700 0.027 0.000 1.180 231 E HN 0.206 nan 8.360 nan 0.000 0.416 232 V N 3.661 123.449 119.914 -0.209 0.000 2.328 232 V HA 0.209 4.329 4.120 -0.000 0.000 0.278 232 V C -0.909 174.968 176.094 -0.361 0.000 1.021 232 V CA -0.680 61.481 62.300 -0.232 0.000 0.838 232 V CB 0.580 32.301 31.823 -0.169 0.000 0.999 232 V HN 0.645 nan 8.190 nan 0.000 0.447 233 H N 5.207 123.950 119.070 -0.544 0.000 2.597 233 H HA 0.670 5.226 4.556 -0.000 0.000 0.303 233 H C -0.372 174.685 175.328 -0.451 0.000 1.057 233 H CA -0.187 55.520 56.048 -0.568 0.000 1.261 233 H CB 0.919 30.049 29.762 -1.054 0.000 1.397 233 H HN 0.503 nan 8.280 nan 0.000 0.461 234 L N 2.223 123.329 121.223 -0.195 0.000 2.319 234 L HA 0.702 5.041 4.340 -0.000 0.000 0.267 234 L C 0.085 176.965 176.870 0.016 0.000 1.011 234 L CA -0.937 53.800 54.840 -0.171 0.000 0.818 234 L CB 2.175 43.928 42.059 -0.510 0.000 1.316 234 L HN 0.641 nan 8.230 nan 0.000 0.432 235 T N -2.719 111.913 114.554 0.130 0.000 2.916 235 T HA 0.600 4.950 4.350 -0.000 0.000 0.305 235 T C -0.454 174.389 174.700 0.237 0.000 1.119 235 T CA -0.737 61.464 62.100 0.168 0.000 1.008 235 T CB 1.840 70.777 68.868 0.115 0.000 1.129 235 T HN 0.668 nan 8.240 nan 0.000 0.480 236 T N -0.495 114.154 114.554 0.158 0.000 2.929 236 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 236 T C 1.182 175.917 174.700 0.057 0.000 1.014 236 T CA -0.996 61.149 62.100 0.076 0.000 1.051 236 T CB 1.968 70.840 68.868 0.007 0.000 1.028 236 T HN 0.787 nan 8.240 nan 0.000 0.485 237 K N 1.133 121.555 120.400 0.036 0.000 2.044 237 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 237 K C 1.718 178.336 176.600 0.030 0.000 1.049 237 K CA 2.450 58.760 56.287 0.037 0.000 0.927 237 K CB -0.190 32.327 32.500 0.028 0.000 0.713 237 K HN 0.843 nan 8.250 nan 0.000 0.443 238 N N -1.681 117.030 118.700 0.018 0.000 2.454 238 N HA 0.129 4.869 4.740 -0.000 0.000 0.177 238 N C 0.504 176.025 175.510 0.018 0.000 1.049 238 N CA 0.532 53.592 53.050 0.016 0.000 0.887 238 N CB 0.795 39.286 38.487 0.008 0.000 1.095 238 N HN 0.268 nan 8.380 nan 0.000 0.446 239 G N 0.000 108.812 108.800 0.019 0.000 5.446 239 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 239 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 239 G CA 0.000 45.114 45.100 0.024 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925