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 1ncc_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPKF MSTSVGDRVT ITcKASQDVS TAVVWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRHIGVPD RFAGSGSGTD YTLTISSVQA EDLALYYcQQ HYSPPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 1 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 2 I N 0.706 121.283 120.570 0.011 0.000 2.662 2 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 2 I C -0.001 176.137 176.117 0.035 0.000 1.046 2 I CA -0.660 60.658 61.300 0.030 0.000 1.361 2 I CB 1.161 39.187 38.000 0.044 0.000 1.429 2 I HN 0.119 nan 8.210 nan 0.000 0.558 3 V N 5.732 125.670 119.914 0.040 0.000 2.380 3 V HA 0.231 4.351 4.120 -0.000 0.000 0.286 3 V C -0.022 176.104 176.094 0.055 0.000 1.015 3 V CA -0.558 61.772 62.300 0.050 0.000 0.834 3 V CB 1.408 33.257 31.823 0.043 0.000 1.009 3 V HN 0.601 nan 8.190 nan 0.000 0.428 4 M N 4.810 124.448 119.600 0.063 0.000 2.194 4 M HA 0.303 4.783 4.480 -0.000 0.000 0.347 4 M C 0.409 176.755 176.300 0.077 0.000 1.439 4 M CA 0.498 55.835 55.300 0.061 0.000 1.131 4 M CB 0.791 33.424 32.600 0.056 0.000 1.733 4 M HN 0.748 nan 8.290 nan 0.000 0.467 5 T N 2.671 117.268 114.554 0.072 0.000 2.771 5 T HA 0.616 4.966 4.350 -0.000 0.000 0.281 5 T C -0.390 174.361 174.700 0.085 0.000 0.982 5 T CA -0.988 61.156 62.100 0.074 0.000 0.978 5 T CB 1.132 70.038 68.868 0.063 0.000 0.930 5 T HN 0.610 nan 8.240 nan 0.000 0.447 6 Q N 1.337 121.189 119.800 0.087 0.000 2.353 6 Q HA 0.692 5.032 4.340 -0.000 0.000 0.268 6 Q C -1.148 174.905 176.000 0.089 0.000 1.045 6 Q CA -0.768 55.098 55.803 0.104 0.000 0.811 6 Q CB 2.281 31.085 28.738 0.111 0.000 1.305 6 Q HN 0.754 nan 8.270 nan 0.000 0.447 7 S N 2.337 118.092 115.700 0.091 0.000 2.590 7 S HA 0.419 4.889 4.470 -0.000 0.000 0.286 7 S C -2.675 171.970 174.600 0.076 0.000 1.147 7 S CA -0.831 57.415 58.200 0.076 0.000 0.963 7 S CB 1.123 64.360 63.200 0.061 0.000 1.124 7 S HN 0.373 nan 8.310 nan 0.000 0.458 8 P HA 0.422 nan 4.420 nan 0.000 0.277 8 P C 0.046 177.406 177.300 0.099 0.000 1.276 8 P CA -0.424 62.728 63.100 0.086 0.000 0.788 8 P CB 0.528 32.282 31.700 0.090 0.000 1.114 9 K N -0.880 119.591 120.400 0.118 0.000 2.355 9 K HA 0.241 4.561 4.320 -0.000 0.000 0.198 9 K C -0.614 176.117 176.600 0.218 0.000 1.039 9 K CA -0.056 56.308 56.287 0.127 0.000 1.075 9 K CB 0.256 32.814 32.500 0.096 0.000 0.870 9 K HN 0.331 nan 8.250 nan 0.000 0.540 10 F N 0.427 120.399 119.950 0.037 0.000 2.619 10 F HA 0.509 5.036 4.527 -0.000 0.000 0.308 10 F C -1.675 174.154 175.800 0.049 0.000 1.097 10 F CA -0.918 57.109 58.000 0.046 0.000 0.953 10 F CB 1.961 40.981 39.000 0.033 0.000 1.287 10 F HN -0.167 nan 8.300 nan 0.000 0.446 11 M N 3.641 123.070 119.600 -0.286 0.000 2.413 11 M HA 0.615 5.095 4.480 -0.000 0.000 0.287 11 M C -1.721 174.380 176.300 -0.333 0.000 1.186 11 M CA -0.086 55.102 55.300 -0.186 0.000 0.927 11 M CB 2.452 34.990 32.600 -0.104 0.000 1.715 11 M HN 0.614 nan 8.290 nan 0.000 0.478 12 S N 1.061 116.660 115.700 -0.168 0.000 2.536 12 S HA 0.999 5.469 4.470 -0.000 0.000 0.271 12 S C -1.090 173.478 174.600 -0.054 0.000 1.134 12 S CA -0.679 57.442 58.200 -0.131 0.000 0.897 12 S CB 1.849 65.010 63.200 -0.065 0.000 1.094 12 S HN 0.778 nan 8.310 nan 0.000 0.473 13 T N -0.036 114.486 114.554 -0.053 0.000 2.841 13 T HA 0.719 5.069 4.350 -0.000 0.000 0.296 13 T C -0.293 174.385 174.700 -0.036 0.000 1.166 13 T CA -0.875 61.200 62.100 -0.042 0.000 1.007 13 T CB 1.348 70.175 68.868 -0.068 0.000 1.253 13 T HN 0.587 nan 8.240 nan 0.000 0.511 14 S N 0.185 115.862 115.700 -0.038 0.000 2.693 14 S HA 0.553 5.023 4.470 -0.000 0.000 0.276 14 S C 0.299 174.864 174.600 -0.058 0.000 1.192 14 S CA -0.810 57.362 58.200 -0.047 0.000 0.994 14 S CB 0.852 64.028 63.200 -0.041 0.000 1.012 14 S HN 0.637 nan 8.310 nan 0.000 0.550 15 V N 1.962 121.840 119.914 -0.060 0.000 2.625 15 V HA 0.227 4.347 4.120 -0.000 0.000 0.305 15 V C 1.528 177.586 176.094 -0.059 0.000 1.055 15 V CA 1.737 64.002 62.300 -0.060 0.000 1.209 15 V CB -0.502 31.287 31.823 -0.057 0.000 0.877 15 V HN 1.285 nan 8.190 nan 0.000 0.489 16 G N 3.325 112.085 108.800 -0.067 0.000 2.199 16 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 16 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 16 G C 0.106 174.962 174.900 -0.073 0.000 0.982 16 G CA 0.226 45.286 45.100 -0.066 0.000 0.632 16 G HN 0.664 nan 8.290 nan 0.000 0.529 17 D N -0.062 120.291 120.400 -0.079 0.000 2.453 17 D HA 0.601 5.241 4.640 -0.000 0.000 0.282 17 D C 1.044 177.279 176.300 -0.108 0.000 1.222 17 D CA -0.161 53.790 54.000 -0.081 0.000 1.079 17 D CB 0.362 41.120 40.800 -0.071 0.000 1.128 17 D HN 0.347 nan 8.370 nan 0.000 0.568 18 R N -0.487 119.950 120.500 -0.105 0.000 2.740 18 R HA 0.701 5.041 4.340 -0.000 0.000 0.282 18 R C -1.062 175.162 176.300 -0.128 0.000 0.969 18 R CA -0.882 55.141 56.100 -0.129 0.000 0.918 18 R CB 2.478 32.712 30.300 -0.109 0.000 1.175 18 R HN 0.166 nan 8.270 nan 0.000 0.464 19 V N 0.689 120.505 119.914 -0.164 0.000 3.087 19 V HA 0.618 4.738 4.120 -0.000 0.000 0.306 19 V C -1.399 174.583 176.094 -0.187 0.000 1.187 19 V CA -0.228 61.976 62.300 -0.160 0.000 0.999 19 V CB 2.773 34.489 31.823 -0.177 0.000 1.049 19 V HN 0.784 nan 8.190 nan 0.000 0.431 20 T N 5.905 120.367 114.554 -0.153 0.000 2.912 20 T HA 0.735 5.085 4.350 -0.000 0.000 0.299 20 T C -1.269 173.363 174.700 -0.113 0.000 1.052 20 T CA -0.281 61.736 62.100 -0.139 0.000 0.996 20 T CB 1.107 69.920 68.868 -0.092 0.000 1.070 20 T HN 0.667 nan 8.240 nan 0.000 0.465 21 I N 2.207 122.712 120.570 -0.109 0.000 2.571 21 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 21 I C 0.210 176.413 176.117 0.143 0.000 1.134 21 I CA -1.149 60.144 61.300 -0.012 0.000 1.052 21 I CB 2.036 40.004 38.000 -0.053 0.000 1.237 21 I HN 0.576 nan 8.210 nan 0.000 0.435 22 T N 1.369 116.018 114.554 0.158 0.000 2.769 22 T HA 0.256 4.606 4.350 -0.000 0.000 0.293 22 T C -0.229 174.633 174.700 0.270 0.000 0.931 22 T CA -0.454 61.766 62.100 0.200 0.000 1.139 22 T CB 0.818 69.756 68.868 0.117 0.000 0.881 22 T HN 0.709 nan 8.240 nan 0.000 0.532 23 c N 5.905 124.705 118.600 0.333 0.000 2.364 23 c HA 0.762 5.331 4.570 -0.000 0.000 0.324 23 c C -0.365 173.854 174.090 0.214 0.000 1.234 23 c CA -0.776 55.694 56.329 0.235 0.000 1.417 23 c CB -0.083 42.499 42.510 0.120 0.000 2.101 23 c HN 1.170 nan 8.230 nan 0.000 0.466 24 K N 5.091 125.579 120.400 0.148 0.000 2.395 24 K HA 1.000 5.320 4.320 -0.000 0.000 0.245 24 K C -0.806 175.864 176.600 0.117 0.000 1.017 24 K CA -0.606 55.764 56.287 0.137 0.000 0.852 24 K CB 1.879 34.425 32.500 0.076 0.000 1.311 24 K HN 0.811 nan 8.250 nan 0.000 0.452 25 A N 0.191 123.078 122.820 0.111 0.000 2.564 25 A HA 0.490 4.810 4.320 -0.000 0.000 0.288 25 A C 0.404 178.021 177.584 0.055 0.000 1.164 25 A CA -0.736 51.349 52.037 0.080 0.000 0.712 25 A CB 1.140 20.190 19.000 0.084 0.000 1.303 25 A HN 0.684 nan 8.150 nan 0.000 0.418 26 S N 0.021 115.746 115.700 0.042 0.000 2.359 26 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 26 S C 0.945 175.556 174.600 0.019 0.000 1.035 26 S CA 1.825 60.042 58.200 0.029 0.000 1.018 26 S CB -0.379 62.837 63.200 0.027 0.000 0.876 26 S HN 0.830 nan 8.310 nan 0.000 0.448 27 Q N 0.211 120.020 119.800 0.015 0.000 2.882 27 Q HA 0.447 4.787 4.340 -0.000 0.000 0.315 27 Q C -1.866 174.120 176.000 -0.024 0.000 1.004 27 Q CA -0.946 54.853 55.803 -0.006 0.000 0.777 27 Q CB 0.669 29.402 28.738 -0.009 0.000 1.506 27 Q HN -0.032 nan 8.270 nan 0.000 0.489 28 D N 0.597 120.959 120.400 -0.063 0.000 2.346 28 D HA 0.139 4.779 4.640 -0.000 0.000 0.260 28 D C -0.030 176.132 176.300 -0.230 0.000 1.252 28 D CA -0.050 53.896 54.000 -0.090 0.000 0.895 28 D CB 1.209 41.954 40.800 -0.092 0.000 1.097 28 D HN 0.378 nan 8.370 nan 0.000 0.489 29 V N 2.819 122.652 119.914 -0.136 0.000 3.444 29 V HA 0.012 4.132 4.120 -0.000 0.000 0.308 29 V C 1.193 177.160 176.094 -0.211 0.000 1.371 29 V CA 0.052 62.205 62.300 -0.245 0.000 1.141 29 V CB -0.861 30.918 31.823 -0.073 0.000 1.037 29 V HN 0.813 nan 8.190 nan 0.000 0.433 30 S N 1.095 116.730 115.700 -0.108 0.000 3.559 30 S HA -0.286 4.184 4.470 -0.000 0.000 0.369 30 S C 1.126 175.853 174.600 0.211 0.000 0.987 30 S CA 0.985 59.214 58.200 0.047 0.000 1.187 30 S CB -1.061 62.132 63.200 -0.011 0.000 0.914 30 S HN 1.039 nan 8.310 nan 0.000 0.480 31 T N -2.952 111.747 114.554 0.242 0.000 7.578 31 T HA -0.308 4.042 4.350 -0.000 0.000 0.299 31 T C 0.367 174.987 174.700 -0.133 0.000 2.097 31 T CA 1.452 63.699 62.100 0.244 0.000 3.248 31 T CB -1.790 67.333 68.868 0.425 0.000 2.014 31 T HN 1.869 nan 8.240 nan 0.000 1.198 32 A N 1.309 123.839 122.820 -0.484 0.000 2.990 32 A HA 0.574 4.894 4.320 -0.000 0.000 0.282 32 A C 0.218 177.214 177.584 -0.981 0.000 1.688 32 A CA -0.190 51.062 52.037 -1.308 0.000 1.391 32 A CB 0.073 18.156 19.000 -1.528 0.000 1.112 32 A HN 0.478 nan 8.150 nan 0.000 0.588 33 V N 2.473 122.007 119.914 -0.634 0.000 2.588 33 V HA 0.384 4.504 4.120 -0.000 0.000 0.304 33 V C -0.195 175.718 176.094 -0.301 0.000 1.042 33 V CA -0.538 61.432 62.300 -0.549 0.000 0.877 33 V CB 1.944 33.237 31.823 -0.883 0.000 0.996 33 V HN 0.415 nan 8.190 nan 0.000 0.425 34 V N 3.443 123.125 119.914 -0.387 0.000 2.630 34 V HA 0.535 4.654 4.120 -0.000 0.000 0.305 34 V C -1.134 174.574 176.094 -0.643 0.000 1.046 34 V CA -0.632 61.402 62.300 -0.443 0.000 0.934 34 V CB 2.100 33.575 31.823 -0.580 0.000 1.003 34 V HN 0.916 nan 8.190 nan 0.000 0.451 35 W N 3.242 124.337 121.300 -0.342 0.000 2.532 35 W HA 0.701 5.361 4.660 -0.000 0.000 0.321 35 W C -0.860 175.517 176.519 -0.236 0.000 1.037 35 W CA -0.338 56.904 57.345 -0.172 0.000 1.220 35 W CB 1.342 30.814 29.460 0.019 0.000 1.361 35 W HN 0.440 nan 8.180 nan 0.000 0.468 36 Y N 0.944 121.494 120.300 0.416 0.000 2.621 36 Y HA 0.511 5.061 4.550 -0.000 0.000 0.334 36 Y C 0.003 176.080 175.900 0.294 0.000 1.074 36 Y CA -1.386 56.874 58.100 0.267 0.000 1.149 36 Y CB 1.860 40.432 38.460 0.187 0.000 1.302 36 Y HN 0.267 nan 8.280 nan 0.000 0.501 37 Q N 1.853 121.830 119.800 0.296 0.000 2.347 37 Q HA 0.353 4.693 4.340 -0.000 0.000 0.271 37 Q C -1.871 174.135 176.000 0.010 0.000 1.064 37 Q CA -0.907 54.871 55.803 -0.042 0.000 0.800 37 Q CB 2.532 31.212 28.738 -0.096 0.000 1.304 37 Q HN 0.856 nan 8.270 nan 0.000 0.438 38 Q N 3.824 123.607 119.800 -0.027 0.000 2.303 38 Q HA 0.379 4.719 4.340 -0.000 0.000 0.267 38 Q C -1.475 174.511 176.000 -0.023 0.000 1.011 38 Q CA -0.455 55.352 55.803 0.006 0.000 0.740 38 Q CB 1.528 30.306 28.738 0.068 0.000 1.250 38 Q HN 0.499 nan 8.270 nan 0.000 0.458 39 K N 3.881 124.267 120.400 -0.023 0.000 2.144 39 K HA 0.387 4.707 4.320 -0.000 0.000 0.270 39 K C -2.336 174.271 176.600 0.011 0.000 1.005 39 K CA -1.902 54.381 56.287 -0.007 0.000 0.932 39 K CB 0.802 33.305 32.500 0.005 0.000 1.021 39 K HN 0.470 nan 8.250 nan 0.000 0.462 40 P HA -0.050 nan 4.420 nan 0.000 0.262 40 P C 0.125 177.437 177.300 0.020 0.000 1.199 40 P CA 0.510 63.629 63.100 0.032 0.000 0.763 40 P CB 0.227 31.954 31.700 0.045 0.000 0.790 41 G N 2.021 110.830 108.800 0.015 0.000 2.326 41 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.286 41 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.286 41 G C -0.350 174.548 174.900 -0.003 0.000 1.096 41 G CA -0.195 44.909 45.100 0.006 0.000 1.003 41 G HN 0.643 nan 8.290 nan 0.000 0.503 42 Q N -1.033 118.761 119.800 -0.010 0.000 2.522 42 Q HA 0.569 4.909 4.340 -0.000 0.000 0.285 42 Q C 0.064 176.042 176.000 -0.036 0.000 0.982 42 Q CA -0.470 55.322 55.803 -0.017 0.000 0.805 42 Q CB 1.369 30.101 28.738 -0.010 0.000 1.457 42 Q HN 0.406 nan 8.270 nan 0.000 0.394 43 S N 1.976 117.651 115.700 -0.042 0.000 2.573 43 S HA 0.249 4.719 4.470 -0.000 0.000 0.277 43 S C -2.254 172.301 174.600 -0.074 0.000 1.346 43 S CA -0.822 57.338 58.200 -0.067 0.000 1.034 43 S CB -0.253 62.915 63.200 -0.053 0.000 0.879 43 S HN 0.325 nan 8.310 nan 0.000 0.528 44 P HA 0.244 nan 4.420 nan 0.000 0.271 44 P C -0.208 177.069 177.300 -0.040 0.000 1.244 44 P CA -0.272 62.759 63.100 -0.115 0.000 0.793 44 P CB 0.453 31.969 31.700 -0.306 0.000 0.984 45 K N 0.644 121.081 120.400 0.063 0.000 2.508 45 K HA 0.406 4.726 4.320 -0.000 0.000 0.260 45 K C -1.263 175.485 176.600 0.246 0.000 0.949 45 K CA -0.943 55.406 56.287 0.103 0.000 0.834 45 K CB 1.633 34.168 32.500 0.059 0.000 1.365 45 K HN 0.388 nan 8.250 nan 0.000 0.437 46 L N 4.903 126.215 121.223 0.148 0.000 2.325 46 L HA 0.045 4.385 4.340 -0.000 0.000 0.284 46 L C 0.758 177.636 176.870 0.013 0.000 1.089 46 L CA -0.339 54.527 54.840 0.043 0.000 0.836 46 L CB 0.460 42.369 42.059 -0.250 0.000 1.184 46 L HN 0.598 nan 8.230 nan 0.000 0.444 47 L N 6.367 127.610 121.223 0.034 0.000 2.034 47 L HA 0.198 4.538 4.340 -0.000 0.000 0.203 47 L C 0.526 177.410 176.870 0.023 0.000 1.074 47 L CA 1.372 56.216 54.840 0.006 0.000 0.748 47 L CB -0.132 41.956 42.059 0.047 0.000 0.905 47 L HN 0.457 nan 8.230 nan 0.000 0.439 48 I N -1.646 118.950 120.570 0.042 0.000 2.722 48 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 48 I C -1.392 174.758 176.117 0.055 0.000 1.267 48 I CA -0.884 60.432 61.300 0.028 0.000 1.036 48 I CB 2.270 40.364 38.000 0.158 0.000 1.281 48 I HN 0.025 nan 8.210 nan 0.000 0.423 49 Y N 1.256 121.587 120.300 0.052 0.000 2.630 49 Y HA 0.581 5.131 4.550 -0.000 0.000 0.337 49 Y C -0.417 175.621 175.900 0.230 0.000 1.051 49 Y CA -1.918 56.172 58.100 -0.017 0.000 1.121 49 Y CB 0.347 38.726 38.460 -0.135 0.000 1.299 49 Y HN 0.638 nan 8.280 nan 0.000 0.498 50 W N 0.697 122.253 121.300 0.427 0.000 5.950 50 W HA -0.214 4.446 4.660 -0.000 0.000 0.383 50 W C 1.270 177.867 176.519 0.130 0.000 1.418 50 W CA 1.673 59.166 57.345 0.246 0.000 0.994 50 W CB -1.496 28.129 29.460 0.275 0.000 2.552 50 W HN 1.221 nan 8.180 nan 0.000 1.551 51 A N -2.563 120.407 122.820 0.250 0.000 3.408 51 A HA -0.416 3.904 4.320 -0.000 0.000 0.269 51 A C 1.552 179.294 177.584 0.263 0.000 1.124 51 A CA 2.632 54.828 52.037 0.265 0.000 0.999 51 A CB -1.777 17.400 19.000 0.294 0.000 1.067 51 A HN 0.965 nan 8.150 nan 0.000 0.815 52 S N -3.239 112.571 115.700 0.183 0.000 2.617 52 S HA 0.207 4.677 4.470 -0.000 0.000 0.278 52 S C 0.370 174.966 174.600 -0.005 0.000 1.082 52 S CA 0.531 58.788 58.200 0.097 0.000 1.228 52 S CB 0.376 63.639 63.200 0.104 0.000 1.130 52 S HN 0.675 nan 8.310 nan 0.000 0.621 53 T N 3.833 118.318 114.554 -0.115 0.000 2.723 53 T HA 0.340 4.690 4.350 -0.000 0.000 0.297 53 T C 0.009 174.444 174.700 -0.442 0.000 0.925 53 T CA -0.229 61.679 62.100 -0.319 0.000 1.030 53 T CB 0.600 69.161 68.868 -0.512 0.000 0.905 53 T HN 0.161 nan 8.240 nan 0.000 0.502 54 R N 2.593 122.979 120.500 -0.191 0.000 2.537 54 R HA 0.090 4.430 4.340 -0.000 0.000 0.280 54 R C 0.664 176.924 176.300 -0.066 0.000 1.058 54 R CA -0.226 55.817 56.100 -0.095 0.000 1.057 54 R CB 0.343 30.626 30.300 -0.028 0.000 0.973 54 R HN 0.675 nan 8.270 nan 0.000 0.438 55 H N 2.550 121.570 119.070 -0.083 0.000 2.546 55 H HA 0.082 4.638 4.556 -0.000 0.000 0.365 55 H C -0.012 175.331 175.328 0.024 0.000 1.220 55 H CA -0.865 55.204 56.048 0.035 0.000 1.386 55 H CB 1.016 30.833 29.762 0.092 0.000 1.510 55 H HN 0.465 nan 8.280 nan 0.000 0.591 56 I N 2.166 122.425 120.570 -0.518 0.000 2.828 56 I HA -0.038 4.132 4.170 -0.000 0.000 0.292 56 I C 1.199 177.211 176.117 -0.175 0.000 1.206 56 I CA 1.803 62.904 61.300 -0.332 0.000 1.420 56 I CB -0.224 37.541 38.000 -0.393 0.000 1.368 56 I HN 0.931 nan 8.210 nan 0.000 0.556 57 G N 4.390 113.142 108.800 -0.080 0.000 2.162 57 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.260 57 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.260 57 G C 0.198 175.091 174.900 -0.012 0.000 0.976 57 G CA 0.191 45.273 45.100 -0.031 0.000 0.655 57 G HN 1.383 nan 8.290 nan 0.000 0.533 58 V N 1.080 120.985 119.914 -0.015 0.000 2.461 58 V HA 0.714 4.834 4.120 -0.000 0.000 0.275 58 V C -1.433 174.673 176.094 0.019 0.000 1.047 58 V CA -1.827 60.441 62.300 -0.054 0.000 0.955 58 V CB 1.113 32.837 31.823 -0.164 0.000 0.988 58 V HN 0.155 nan 8.190 nan 0.000 0.471 59 P HA 0.091 nan 4.420 nan 0.000 0.267 59 P C 0.739 178.154 177.300 0.192 0.000 1.200 59 P CA 0.209 63.400 63.100 0.150 0.000 0.772 59 P CB 0.482 32.299 31.700 0.195 0.000 0.855 60 D N 3.998 124.462 120.400 0.106 0.000 2.244 60 D HA -0.271 4.369 4.640 -0.000 0.000 0.197 60 D C 0.979 177.324 176.300 0.075 0.000 1.006 60 D CA 1.436 55.479 54.000 0.073 0.000 0.888 60 D CB -0.326 40.494 40.800 0.035 0.000 0.912 60 D HN 0.574 nan 8.370 nan 0.000 0.452 61 R N -0.372 120.176 120.500 0.081 0.000 2.339 61 R HA 0.120 4.460 4.340 -0.000 0.000 0.199 61 R C -0.065 176.104 176.300 -0.218 0.000 1.018 61 R CA 0.115 56.171 56.100 -0.074 0.000 1.036 61 R CB -0.536 29.660 30.300 -0.173 0.000 0.899 61 R HN 0.114 nan 8.270 nan 0.000 0.473 62 F N 1.284 121.198 119.950 -0.060 0.000 2.403 62 F HA 0.527 5.054 4.527 -0.000 0.000 0.355 62 F C 0.066 175.808 175.800 -0.096 0.000 1.119 62 F CA -1.022 56.923 58.000 -0.093 0.000 1.007 62 F CB 1.823 40.787 39.000 -0.061 0.000 1.194 62 F HN -0.009 nan 8.300 nan 0.000 0.443 63 A N 2.249 125.081 122.820 0.020 0.000 2.350 63 A HA 0.816 5.136 4.320 -0.000 0.000 0.324 63 A C -0.022 177.537 177.584 -0.042 0.000 1.118 63 A CA -0.642 51.391 52.037 -0.007 0.000 0.783 63 A CB 0.906 19.887 19.000 -0.031 0.000 1.236 63 A HN 0.832 nan 8.150 nan 0.000 0.457 64 G N 0.167 108.970 108.800 0.006 0.000 2.377 64 G HA2 0.531 4.491 3.960 -0.000 0.000 0.299 64 G HA3 0.531 4.491 3.960 -0.000 0.000 0.299 64 G C -0.335 174.617 174.900 0.086 0.000 1.150 64 G CA -0.044 45.084 45.100 0.047 0.000 0.847 64 G HN 0.994 nan 8.290 nan 0.000 0.501 65 S N -0.317 115.470 115.700 0.146 0.000 2.550 65 S HA 0.901 5.371 4.470 -0.000 0.000 0.270 65 S C -0.058 174.702 174.600 0.267 0.000 1.145 65 S CA 0.392 58.686 58.200 0.156 0.000 0.852 65 S CB 1.542 64.788 63.200 0.078 0.000 1.119 65 S HN 2.089 nan 8.310 nan 0.000 0.465 66 G N 1.217 110.139 108.800 0.203 0.000 2.356 66 G HA2 0.522 4.482 3.960 -0.000 0.000 0.288 66 G HA3 0.522 4.482 3.960 -0.000 0.000 0.288 66 G C -0.742 174.170 174.900 0.019 0.000 1.302 66 G CA 0.479 45.636 45.100 0.095 0.000 0.887 66 G HN 1.928 nan 8.290 nan 0.000 0.521 67 S N -2.435 113.063 115.700 -0.337 0.000 2.690 67 S HA 0.653 5.123 4.470 -0.000 0.000 0.264 67 S C 1.403 175.804 174.600 -0.331 0.000 1.040 67 S CA 0.857 58.980 58.200 -0.129 0.000 0.869 67 S CB 0.543 63.703 63.200 -0.067 0.000 1.132 67 S HN 2.958 nan 8.310 nan 0.000 0.474 68 G N 1.762 110.513 108.800 -0.082 0.000 2.693 68 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.354 68 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.354 68 G C 1.178 176.064 174.900 -0.023 0.000 1.207 68 G CA 2.776 47.839 45.100 -0.061 0.000 0.958 68 G HN 2.253 nan 8.290 nan 0.000 0.560 69 T N -2.351 112.149 114.554 -0.089 0.000 3.044 69 T HA 0.400 4.750 4.350 -0.000 0.000 0.250 69 T C 0.274 174.913 174.700 -0.103 0.000 1.081 69 T CA 1.177 63.275 62.100 -0.003 0.000 1.040 69 T CB 0.465 69.328 68.868 -0.008 0.000 0.962 69 T HN 0.360 nan 8.240 nan 0.000 0.506 70 D N 0.916 120.994 120.400 -0.537 0.000 2.481 70 D HA 0.538 5.178 4.640 -0.000 0.000 0.246 70 D C -1.470 174.375 176.300 -0.758 0.000 1.109 70 D CA -0.414 53.304 54.000 -0.470 0.000 0.845 70 D CB 0.952 41.609 40.800 -0.239 0.000 1.160 70 D HN 0.268 nan 8.370 nan 0.000 0.534 71 Y N 0.283 120.647 120.300 0.108 0.000 2.499 71 Y HA 0.653 5.203 4.550 -0.000 0.000 0.347 71 Y C 0.237 176.304 175.900 0.279 0.000 0.987 71 Y CA -0.961 57.253 58.100 0.190 0.000 1.044 71 Y CB 2.629 41.200 38.460 0.184 0.000 1.245 71 Y HN 0.078 nan 8.280 nan 0.000 0.461 72 T N 3.268 118.065 114.554 0.406 0.000 3.011 72 T HA 0.431 4.781 4.350 -0.000 0.000 0.303 72 T C -1.829 172.889 174.700 0.031 0.000 0.997 72 T CA -0.560 61.686 62.100 0.243 0.000 1.007 72 T CB 0.436 69.364 68.868 0.101 0.000 1.017 72 T HN 0.564 nan 8.240 nan 0.000 0.443 73 L N 5.280 126.249 121.223 -0.424 0.000 2.331 73 L HA 0.700 5.040 4.340 -0.000 0.000 0.278 73 L C -0.127 176.481 176.870 -0.437 0.000 1.106 73 L CA 0.530 54.883 54.840 -0.812 0.000 0.824 73 L CB 1.173 42.256 42.059 -1.626 0.000 1.142 73 L HN 0.628 nan 8.230 nan 0.000 0.443 74 T N 6.507 120.880 114.554 -0.302 0.000 2.807 74 T HA 0.585 4.935 4.350 -0.000 0.000 0.279 74 T C -0.121 174.407 174.700 -0.288 0.000 0.993 74 T CA -0.247 61.707 62.100 -0.243 0.000 0.970 74 T CB 0.827 69.599 68.868 -0.159 0.000 0.950 74 T HN 0.442 nan 8.240 nan 0.000 0.441 75 I N 2.248 122.605 120.570 -0.355 0.000 2.525 75 I HA 0.513 4.683 4.170 -0.000 0.000 0.301 75 I C 0.285 176.178 176.117 -0.375 0.000 0.992 75 I CA -0.737 60.259 61.300 -0.507 0.000 1.162 75 I CB 1.919 39.563 38.000 -0.594 0.000 1.332 75 I HN 0.583 nan 8.210 nan 0.000 0.458 76 S N 1.736 117.210 115.700 -0.377 0.000 2.638 76 S HA 0.399 4.869 4.470 -0.000 0.000 0.302 76 S C 0.100 174.557 174.600 -0.238 0.000 1.096 76 S CA -0.780 57.272 58.200 -0.246 0.000 0.953 76 S CB 1.677 64.771 63.200 -0.176 0.000 1.107 76 S HN 0.667 nan 8.310 nan 0.000 0.503 77 S N 0.056 115.660 115.700 -0.160 0.000 3.614 77 S HA -0.122 4.348 4.470 -0.000 0.000 0.360 77 S C 0.197 174.717 174.600 -0.134 0.000 1.023 77 S CA 0.233 58.357 58.200 -0.127 0.000 1.114 77 S CB -1.633 61.503 63.200 -0.107 0.000 0.907 77 S HN 0.734 nan 8.310 nan 0.000 0.470 78 V N 1.895 121.722 119.914 -0.145 0.000 2.546 78 V HA -0.102 4.018 4.120 -0.000 0.000 0.279 78 V C 1.164 177.210 176.094 -0.081 0.000 0.968 78 V CA 0.918 63.139 62.300 -0.132 0.000 1.157 78 V CB -0.167 31.586 31.823 -0.116 0.000 0.938 78 V HN 0.530 nan 8.190 nan 0.000 0.464 79 Q N 3.128 122.892 119.800 -0.061 0.000 2.443 79 Q HA 0.410 4.750 4.340 -0.000 0.000 0.232 79 Q C 1.556 177.548 176.000 -0.012 0.000 1.026 79 Q CA 0.075 55.863 55.803 -0.025 0.000 0.924 79 Q CB 0.850 29.592 28.738 0.007 0.000 1.256 79 Q HN 0.791 nan 8.270 nan 0.000 0.519 80 A N 1.360 124.173 122.820 -0.012 0.000 1.933 80 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 80 A C 1.530 179.122 177.584 0.013 0.000 1.175 80 A CA 1.688 53.718 52.037 -0.011 0.000 0.628 80 A CB -0.217 18.771 19.000 -0.020 0.000 0.814 80 A HN 0.786 nan 8.150 nan 0.000 0.444 81 E N 0.202 120.422 120.200 0.033 0.000 2.485 81 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 81 E C 0.142 176.804 176.600 0.104 0.000 1.098 81 E CA 0.305 56.739 56.400 0.057 0.000 0.878 81 E CB -0.012 29.723 29.700 0.059 0.000 0.939 81 E HN 0.484 nan 8.360 nan 0.000 0.503 82 D N -0.387 120.081 120.400 0.112 0.000 2.349 82 D HA 0.038 4.678 4.640 -0.000 0.000 0.214 82 D C 0.355 176.786 176.300 0.218 0.000 1.063 82 D CA -0.052 54.071 54.000 0.205 0.000 0.847 82 D CB -0.025 40.870 40.800 0.158 0.000 0.933 82 D HN 0.276 nan 8.370 nan 0.000 0.513 83 L N -0.495 120.803 121.223 0.124 0.000 2.455 83 L HA 0.528 4.868 4.340 -0.000 0.000 0.272 83 L C -0.069 176.865 176.870 0.106 0.000 1.174 83 L CA -0.074 54.833 54.840 0.112 0.000 0.869 83 L CB 0.677 42.772 42.059 0.060 0.000 1.130 83 L HN -0.098 nan 8.230 nan 0.000 0.474 84 A N 3.573 126.455 122.820 0.105 0.000 2.452 84 A HA 0.594 4.914 4.320 -0.000 0.000 0.294 84 A C -1.469 176.073 177.584 -0.070 0.000 1.010 84 A CA -0.884 51.138 52.037 -0.024 0.000 0.613 84 A CB 0.268 19.162 19.000 -0.176 0.000 1.363 84 A HN 0.713 nan 8.150 nan 0.000 0.463 85 L N 0.766 121.924 121.223 -0.108 0.000 2.312 85 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 85 L C -1.079 175.623 176.870 -0.281 0.000 1.070 85 L CA -0.322 54.459 54.840 -0.098 0.000 0.805 85 L CB 0.981 43.011 42.059 -0.048 0.000 1.174 85 L HN 0.673 nan 8.230 nan 0.000 0.434 86 Y N 2.189 122.524 120.300 0.058 0.000 2.342 86 Y HA 0.447 4.997 4.550 -0.000 0.000 0.334 86 Y C -0.704 175.330 175.900 0.223 0.000 1.067 86 Y CA -0.170 58.073 58.100 0.238 0.000 1.128 86 Y CB 1.077 39.671 38.460 0.224 0.000 1.200 86 Y HN 0.295 nan 8.280 nan 0.000 0.464 87 Y N 1.817 122.424 120.300 0.511 0.000 2.425 87 Y HA 0.498 5.047 4.550 -0.000 0.000 0.344 87 Y C 0.123 176.181 175.900 0.262 0.000 0.969 87 Y CA -1.475 56.867 58.100 0.403 0.000 1.052 87 Y CB 1.291 39.994 38.460 0.405 0.000 1.215 87 Y HN 0.769 nan 8.280 nan 0.000 0.451 88 c N 1.920 120.540 118.600 0.034 0.000 2.345 88 c HA 0.870 5.440 4.570 -0.000 0.000 0.370 88 c C -0.612 173.346 174.090 -0.220 0.000 1.209 88 c CA -0.528 55.467 56.329 -0.558 0.000 2.133 88 c CB 1.506 43.429 42.510 -0.978 0.000 2.293 88 c HN 0.897 nan 8.230 nan 0.000 0.544 89 Q N 0.963 120.536 119.800 -0.378 0.000 2.378 89 Q HA 0.213 4.553 4.340 -0.000 0.000 0.262 89 Q C -1.615 174.212 176.000 -0.287 0.000 0.978 89 Q CA -0.149 55.475 55.803 -0.299 0.000 0.918 89 Q CB 1.902 30.372 28.738 -0.446 0.000 1.415 89 Q HN 0.959 nan 8.270 nan 0.000 0.409 90 Q N 2.796 122.497 119.800 -0.167 0.000 2.340 90 Q HA 0.071 4.411 4.340 -0.000 0.000 0.249 90 Q C -0.738 175.259 176.000 -0.005 0.000 0.957 90 Q CA 0.640 56.375 55.803 -0.114 0.000 0.882 90 Q CB 0.446 29.171 28.738 -0.022 0.000 1.235 90 Q HN 0.898 nan 8.270 nan 0.000 0.439 91 H N 1.709 120.691 119.070 -0.147 0.000 2.885 91 H HA 0.171 4.727 4.556 -0.000 0.000 0.237 91 H C -0.417 174.876 175.328 -0.059 0.000 1.229 91 H CA -0.398 55.559 56.048 -0.151 0.000 0.947 91 H CB -0.589 28.850 29.762 -0.538 0.000 2.223 91 H HN 0.621 nan 8.280 nan 0.000 0.628 92 Y N 1.467 121.710 120.300 -0.095 0.000 2.301 92 Y HA 0.398 4.948 4.550 -0.000 0.000 0.295 92 Y C -0.207 175.771 175.900 0.130 0.000 1.119 92 Y CA 0.695 58.762 58.100 -0.055 0.000 1.162 92 Y CB 0.778 39.182 38.460 -0.093 0.000 1.046 92 Y HN 0.275 nan 8.280 nan 0.000 0.538 93 S N 0.617 116.350 115.700 0.056 0.000 2.564 93 S HA 0.451 4.921 4.470 -0.000 0.000 0.274 93 S C -2.838 171.532 174.600 -0.384 0.000 1.124 93 S CA -1.407 56.709 58.200 -0.140 0.000 0.869 93 S CB 2.209 65.352 63.200 -0.094 0.000 1.105 93 S HN -0.134 nan 8.310 nan 0.000 0.472 94 P HA 0.296 nan 4.420 nan 0.000 0.272 94 P C -2.544 174.400 177.300 -0.593 0.000 1.240 94 P CA -1.145 61.212 63.100 -1.239 0.000 0.791 94 P CB -0.590 30.520 31.700 -0.983 0.000 0.978 95 P HA 0.071 nan 4.420 nan 0.000 0.275 95 P C -0.952 176.093 177.300 -0.424 0.000 1.227 95 P CA -0.336 62.365 63.100 -0.665 0.000 0.781 95 P CB 0.371 31.875 31.700 -0.326 0.000 0.906 96 W N 1.836 123.116 121.300 -0.034 0.000 2.469 96 W HA 0.266 4.926 4.660 -0.000 0.000 0.321 96 W C 0.714 177.200 176.519 -0.054 0.000 1.415 96 W CA -0.506 56.781 57.345 -0.097 0.000 1.308 96 W CB -0.260 29.100 29.460 -0.168 0.000 1.368 96 W HN 0.242 nan 8.180 nan 0.000 0.546 97 T N 0.678 115.303 114.554 0.118 0.000 2.824 97 T HA 0.634 4.984 4.350 -0.000 0.000 0.280 97 T C -0.713 174.078 174.700 0.151 0.000 0.995 97 T CA -0.929 61.270 62.100 0.164 0.000 1.009 97 T CB 1.025 69.954 68.868 0.101 0.000 0.955 97 T HN 0.103 nan 8.240 nan 0.000 0.452 98 F N 1.020 121.028 119.950 0.096 0.000 2.432 98 F HA 0.677 5.204 4.527 -0.000 0.000 0.329 98 F C 1.312 177.180 175.800 0.113 0.000 1.076 98 F CA -0.766 57.304 58.000 0.118 0.000 1.018 98 F CB 0.947 40.038 39.000 0.152 0.000 1.201 98 F HN 0.946 nan 8.300 nan 0.000 0.489 99 G N 0.085 109.072 108.800 0.312 0.000 2.631 99 G HA2 0.369 4.329 3.960 -0.000 0.000 0.271 99 G HA3 0.369 4.329 3.960 -0.000 0.000 0.271 99 G C 0.866 175.921 174.900 0.257 0.000 1.302 99 G CA -0.255 44.972 45.100 0.211 0.000 1.002 99 G HN 0.951 nan 8.290 nan 0.000 0.519 100 G N -1.429 107.459 108.800 0.147 0.000 3.314 100 G HA2 0.539 4.499 3.960 -0.000 0.000 0.238 100 G HA3 0.539 4.499 3.960 -0.000 0.000 0.238 100 G C 0.889 175.772 174.900 -0.028 0.000 1.184 100 G CA 0.845 46.016 45.100 0.118 0.000 0.806 100 G HN 1.858 nan 8.290 nan 0.000 0.536 101 G N -0.954 107.685 108.800 -0.268 0.000 2.733 101 G HA2 0.124 4.084 3.960 -0.000 0.000 0.686 101 G HA3 0.124 4.084 3.960 -0.000 0.000 0.686 101 G C -0.510 174.271 174.900 -0.197 0.000 1.373 101 G CA -0.321 44.349 45.100 -0.715 0.000 0.838 101 G HN 0.762 nan 8.290 nan 0.000 0.588 102 T N 2.380 116.877 114.554 -0.094 0.000 2.991 102 T HA 0.469 4.819 4.350 -0.000 0.000 0.303 102 T C -0.168 174.595 174.700 0.104 0.000 1.015 102 T CA -0.863 61.272 62.100 0.059 0.000 1.007 102 T CB 1.791 70.735 68.868 0.126 0.000 1.034 102 T HN 0.615 nan 8.240 nan 0.000 0.446 103 K N 2.589 123.052 120.400 0.105 0.000 2.339 103 K HA 0.293 4.613 4.320 -0.000 0.000 0.286 103 K C -0.527 176.057 176.600 -0.027 0.000 1.050 103 K CA -0.584 55.759 56.287 0.093 0.000 0.956 103 K CB 0.771 33.394 32.500 0.204 0.000 0.990 103 K HN 0.516 nan 8.250 nan 0.000 0.475 104 L N 4.416 125.667 121.223 0.047 0.000 2.272 104 L HA 0.214 4.554 4.340 -0.000 0.000 0.284 104 L C 0.166 176.963 176.870 -0.121 0.000 1.045 104 L CA -0.026 54.787 54.840 -0.046 0.000 0.842 104 L CB 0.673 42.802 42.059 0.117 0.000 1.224 104 L HN 0.556 nan 8.230 nan 0.000 0.430 105 E N 5.026 125.024 120.200 -0.337 0.000 2.301 105 E HA 0.332 4.681 4.350 -0.000 0.000 0.275 105 E C -0.989 175.576 176.600 -0.058 0.000 1.030 105 E CA -0.655 55.646 56.400 -0.164 0.000 0.852 105 E CB 1.030 30.589 29.700 -0.236 0.000 1.060 105 E HN 0.652 nan 8.360 nan 0.000 0.401 106 I N 4.281 124.867 120.570 0.027 0.000 2.321 106 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 106 I C 0.470 176.626 176.117 0.065 0.000 0.998 106 I CA -0.817 60.487 61.300 0.007 0.000 1.227 106 I CB 1.141 39.130 38.000 -0.018 0.000 1.368 106 I HN 0.261 nan 8.210 nan 0.000 0.466 107 K N 7.299 127.735 120.400 0.060 0.000 2.379 107 K HA 0.246 4.566 4.320 -0.000 0.000 0.284 107 K C -0.224 176.313 176.600 -0.104 0.000 1.044 107 K CA 0.188 56.534 56.287 0.099 0.000 0.974 107 K CB 0.821 33.377 32.500 0.093 0.000 0.962 107 K HN 0.625 nan 8.250 nan 0.000 0.474 108 R N 1.336 121.595 120.500 -0.401 0.000 3.006 108 R HA 0.592 4.932 4.340 -0.000 0.000 0.235 108 R C -0.787 175.259 176.300 -0.423 0.000 1.362 108 R CA -0.678 55.065 56.100 -0.595 0.000 1.067 108 R CB 1.303 30.937 30.300 -1.109 0.000 1.396 108 R HN 0.605 nan 8.270 nan 0.000 0.504 109 A N 0.855 123.501 122.820 -0.291 0.000 2.271 109 A HA 0.279 4.599 4.320 -0.000 0.000 0.288 109 A C -0.842 176.764 177.584 0.036 0.000 1.094 109 A CA -0.436 51.554 52.037 -0.078 0.000 0.828 109 A CB 0.392 19.371 19.000 -0.036 0.000 1.091 109 A HN 0.706 nan 8.150 nan 0.000 0.493 110 D N -0.073 120.437 120.400 0.184 0.000 2.382 110 D HA 0.492 5.132 4.640 -0.000 0.000 0.240 110 D C -0.024 176.425 176.300 0.250 0.000 1.146 110 D CA 1.488 55.676 54.000 0.314 0.000 0.897 110 D CB 0.910 41.853 40.800 0.239 0.000 1.197 110 D HN 0.789 nan 8.370 nan 0.000 0.432 111 A N 0.985 123.997 122.820 0.320 0.000 2.456 111 A HA 0.665 4.985 4.320 -0.000 0.000 0.288 111 A C -0.736 176.960 177.584 0.186 0.000 1.042 111 A CA -0.668 51.504 52.037 0.225 0.000 0.738 111 A CB 1.198 20.334 19.000 0.227 0.000 1.266 111 A HN 0.559 nan 8.150 nan 0.000 0.407 112 A N 3.998 126.882 122.820 0.108 0.000 2.388 112 A HA 0.746 5.066 4.320 -0.000 0.000 0.257 112 A C -2.202 175.387 177.584 0.008 0.000 1.095 112 A CA -1.406 50.647 52.037 0.026 0.000 0.791 112 A CB -0.230 18.796 19.000 0.043 0.000 1.029 112 A HN 0.603 nan 8.150 nan 0.000 0.489 113 P HA 0.099 nan 4.420 nan 0.000 0.271 113 P C -0.399 176.931 177.300 0.051 0.000 1.220 113 P CA 0.256 63.389 63.100 0.056 0.000 0.768 113 P CB 0.501 32.186 31.700 -0.025 0.000 0.848 114 T N 3.577 118.177 114.554 0.078 0.000 2.739 114 T HA 0.246 4.596 4.350 -0.000 0.000 0.298 114 T C 0.351 175.096 174.700 0.075 0.000 0.929 114 T CA -0.162 61.972 62.100 0.057 0.000 1.014 114 T CB -0.045 68.852 68.868 0.048 0.000 0.914 114 T HN 0.109 nan 8.240 nan 0.000 0.509 115 V N 3.779 123.721 119.914 0.047 0.000 2.539 115 V HA 0.623 4.743 4.120 -0.000 0.000 0.292 115 V C 0.077 176.192 176.094 0.035 0.000 1.045 115 V CA -0.745 61.580 62.300 0.041 0.000 0.945 115 V CB 1.854 33.667 31.823 -0.017 0.000 0.993 115 V HN 0.914 nan 8.190 nan 0.000 0.464 116 S N 4.565 120.302 115.700 0.061 0.000 2.736 116 S HA 0.553 5.023 4.470 -0.000 0.000 0.285 116 S C -0.609 173.940 174.600 -0.086 0.000 1.163 116 S CA -0.367 57.829 58.200 -0.007 0.000 1.025 116 S CB 1.541 64.807 63.200 0.110 0.000 1.030 116 S HN 0.699 nan 8.310 nan 0.000 0.486 117 I N 2.744 123.189 120.570 -0.209 0.000 2.612 117 I HA 0.609 4.779 4.170 -0.000 0.000 0.295 117 I C -1.550 174.304 176.117 -0.437 0.000 1.011 117 I CA -0.710 60.459 61.300 -0.219 0.000 1.326 117 I CB 0.594 38.503 38.000 -0.151 0.000 1.427 117 I HN 0.579 nan 8.210 nan 0.000 0.537 118 F N 6.871 126.622 119.950 -0.331 0.000 2.557 118 F HA 0.474 5.001 4.527 -0.000 0.000 0.316 118 F C -2.178 173.298 175.800 -0.541 0.000 1.141 118 F CA -1.847 55.937 58.000 -0.361 0.000 0.922 118 F CB 1.850 40.702 39.000 -0.247 0.000 1.194 118 F HN 0.299 nan 8.300 nan 0.000 0.443 119 P HA 0.188 nan 4.420 nan 0.000 0.272 119 P C -2.737 174.471 177.300 -0.153 0.000 1.223 119 P CA -1.461 61.453 63.100 -0.310 0.000 0.784 119 P CB 0.288 32.027 31.700 0.065 0.000 0.923 120 P HA -0.019 nan 4.420 nan 0.000 0.262 120 P C 0.315 177.538 177.300 -0.128 0.000 1.182 120 P CA 0.504 63.426 63.100 -0.298 0.000 0.761 120 P CB 0.083 31.407 31.700 -0.627 0.000 0.795 121 S N 2.664 118.304 115.700 -0.101 0.000 2.488 121 S HA 0.050 4.520 4.470 -0.000 0.000 0.278 121 S C 1.390 175.977 174.600 -0.021 0.000 1.259 121 S CA -0.009 58.166 58.200 -0.040 0.000 1.061 121 S CB -0.213 62.957 63.200 -0.051 0.000 0.910 121 S HN 0.411 nan 8.310 nan 0.000 0.491 122 S N 4.454 120.163 115.700 0.016 0.000 2.400 122 S HA -0.252 4.218 4.470 -0.000 0.000 0.234 122 S C 1.464 176.071 174.600 0.012 0.000 1.049 122 S CA 1.863 60.081 58.200 0.029 0.000 1.039 122 S CB -0.676 62.549 63.200 0.042 0.000 0.856 122 S HN 0.903 nan 8.310 nan 0.000 0.465 123 E N 1.620 121.821 120.200 0.001 0.000 2.038 123 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 123 E C 2.453 179.043 176.600 -0.016 0.000 1.000 123 E CA 1.618 58.014 56.400 -0.006 0.000 0.803 123 E CB -0.307 29.387 29.700 -0.011 0.000 0.750 123 E HN 0.902 nan 8.360 nan 0.000 0.448 124 Q N 0.591 120.370 119.800 -0.034 0.000 2.436 124 Q HA -0.086 4.254 4.340 -0.000 0.000 0.209 124 Q C 1.912 177.890 176.000 -0.037 0.000 0.965 124 Q CA 0.799 56.576 55.803 -0.044 0.000 0.910 124 Q CB -0.103 28.592 28.738 -0.072 0.000 0.980 124 Q HN 0.299 nan 8.270 nan 0.000 0.491 125 L N 1.400 122.610 121.223 -0.023 0.000 2.240 125 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 125 L C 2.524 179.405 176.870 0.017 0.000 1.106 125 L CA 1.455 56.297 54.840 0.005 0.000 0.793 125 L CB -0.486 41.593 42.059 0.034 0.000 0.927 125 L HN 0.460 nan 8.230 nan 0.000 0.446 126 T N -4.904 109.656 114.554 0.010 0.000 2.985 126 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 126 T C 1.792 176.495 174.700 0.004 0.000 1.076 126 T CA 0.990 63.096 62.100 0.011 0.000 1.135 126 T CB -0.178 68.696 68.868 0.009 0.000 0.890 126 T HN 0.151 nan 8.240 nan 0.000 0.480 127 S N 0.862 116.560 115.700 -0.004 0.000 2.555 127 S HA 0.353 4.823 4.470 -0.000 0.000 0.230 127 S C 1.860 176.456 174.600 -0.006 0.000 0.978 127 S CA 0.457 58.652 58.200 -0.008 0.000 0.934 127 S CB -0.584 62.606 63.200 -0.017 0.000 0.766 127 S HN 1.023 nan 8.310 nan 0.000 0.533 128 G N 0.798 109.599 108.800 0.001 0.000 2.159 128 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.256 128 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.256 128 G C 0.159 175.058 174.900 -0.002 0.000 0.977 128 G CA -0.178 44.926 45.100 0.006 0.000 0.652 128 G HN 0.884 nan 8.290 nan 0.000 0.531 129 G N -1.025 107.761 108.800 -0.023 0.000 2.481 129 G HA2 0.903 4.863 3.960 -0.000 0.000 0.315 129 G HA3 0.903 4.863 3.960 -0.000 0.000 0.315 129 G C -0.507 174.338 174.900 -0.093 0.000 1.231 129 G CA -0.009 45.062 45.100 -0.047 0.000 0.968 129 G HN 1.618 nan 8.290 nan 0.000 0.482 130 A N 0.641 123.378 122.820 -0.138 0.000 2.375 130 A HA 0.778 5.098 4.320 -0.000 0.000 0.295 130 A C -0.379 177.026 177.584 -0.298 0.000 1.066 130 A CA -0.526 51.341 52.037 -0.283 0.000 0.722 130 A CB 1.504 20.301 19.000 -0.339 0.000 1.206 130 A HN 0.811 nan 8.150 nan 0.000 0.435 131 S N 1.007 116.516 115.700 -0.319 0.000 2.519 131 S HA 0.548 5.018 4.470 -0.000 0.000 0.309 131 S C -0.527 173.860 174.600 -0.355 0.000 1.100 131 S CA -0.528 57.490 58.200 -0.304 0.000 1.059 131 S CB 1.626 64.693 63.200 -0.221 0.000 1.008 131 S HN 0.643 nan 8.310 nan 0.000 0.478 132 V N 3.935 123.594 119.914 -0.425 0.000 2.333 132 V HA 0.329 4.449 4.120 -0.000 0.000 0.274 132 V C 0.028 176.016 176.094 -0.177 0.000 1.028 132 V CA -0.623 61.469 62.300 -0.347 0.000 0.851 132 V CB 1.065 32.650 31.823 -0.397 0.000 1.000 132 V HN 0.696 nan 8.190 nan 0.000 0.456 133 V N 4.221 124.072 119.914 -0.105 0.000 2.607 133 V HA 0.356 4.476 4.120 -0.000 0.000 0.289 133 V C 0.196 176.270 176.094 -0.034 0.000 1.053 133 V CA -0.283 61.934 62.300 -0.137 0.000 0.996 133 V CB 1.604 33.184 31.823 -0.405 0.000 0.995 133 V HN 0.987 nan 8.190 nan 0.000 0.476 134 c N 5.529 124.071 118.600 -0.096 0.000 2.498 134 c HA 0.737 5.307 4.570 -0.000 0.000 0.316 134 c C -0.794 173.143 174.090 -0.255 0.000 1.209 134 c CA -0.763 55.488 56.329 -0.131 0.000 1.518 134 c CB 0.528 42.912 42.510 -0.209 0.000 2.147 134 c HN 0.681 nan 8.230 nan 0.000 0.483 135 F N 4.904 124.921 119.950 0.112 0.000 2.443 135 F HA 0.736 5.263 4.527 -0.000 0.000 0.335 135 F C -0.107 175.716 175.800 0.039 0.000 1.104 135 F CA -0.811 57.231 58.000 0.071 0.000 1.013 135 F CB 1.397 40.462 39.000 0.108 0.000 1.136 135 F HN 0.239 nan 8.300 nan 0.000 0.470 136 L N 4.024 125.385 121.223 0.231 0.000 2.343 136 L HA 0.414 4.754 4.340 -0.000 0.000 0.278 136 L C -0.506 176.535 176.870 0.285 0.000 0.996 136 L CA -0.256 54.712 54.840 0.212 0.000 0.831 136 L CB 1.203 43.348 42.059 0.144 0.000 1.232 136 L HN 0.495 nan 8.230 nan 0.000 0.413 137 N N 3.327 122.147 118.700 0.200 0.000 2.314 137 N HA 0.339 5.079 4.740 -0.000 0.000 0.294 137 N C -0.409 175.114 175.510 0.021 0.000 1.029 137 N CA -0.270 52.818 53.050 0.064 0.000 0.845 137 N CB 1.874 40.389 38.487 0.046 0.000 1.321 137 N HN 0.541 nan 8.380 nan 0.000 0.481 138 N N 1.365 120.002 118.700 -0.104 0.000 2.747 138 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 138 N C -0.540 174.984 175.510 0.025 0.000 1.107 138 N CA 0.724 53.734 53.050 -0.067 0.000 0.707 138 N CB -1.588 36.895 38.487 -0.006 0.000 1.054 138 N HN 0.448 nan 8.380 nan 0.000 0.555 139 F N -0.557 119.444 119.950 0.085 0.000 2.378 139 F HA 0.667 5.194 4.527 -0.000 0.000 0.319 139 F C 0.177 176.129 175.800 0.254 0.000 1.155 139 F CA -0.964 57.056 58.000 0.034 0.000 1.157 139 F CB 0.503 39.388 39.000 -0.191 0.000 1.252 139 F HN 0.032 nan 8.300 nan 0.000 0.550 140 Y N 2.485 123.066 120.300 0.468 0.000 2.358 140 Y HA 0.429 4.979 4.550 -0.000 0.000 0.324 140 Y C -2.929 173.296 175.900 0.542 0.000 1.123 140 Y CA -2.270 56.129 58.100 0.498 0.000 1.067 140 Y CB 2.195 40.834 38.460 0.297 0.000 1.230 140 Y HN 0.500 nan 8.280 nan 0.000 0.429 141 P HA 0.177 nan 4.420 nan 0.000 0.301 141 P C -0.074 177.186 177.300 -0.066 0.000 1.309 141 P CA -0.396 62.343 63.100 -0.601 0.000 0.782 141 P CB 1.619 33.057 31.700 -0.437 0.000 1.282 142 K N -0.763 119.426 120.400 -0.351 0.000 2.442 142 K HA -0.117 4.203 4.320 -0.000 0.000 0.199 142 K C -0.387 176.195 176.600 -0.030 0.000 1.044 142 K CA 0.998 57.051 56.287 -0.389 0.000 0.941 142 K CB -0.506 31.510 32.500 -0.806 0.000 0.759 142 K HN 0.313 nan 8.250 nan 0.000 0.472 143 D N 1.131 121.471 120.400 -0.099 0.000 2.453 143 D HA 0.127 4.767 4.640 -0.000 0.000 0.223 143 D C -0.670 175.537 176.300 -0.155 0.000 1.183 143 D CA 0.004 53.921 54.000 -0.137 0.000 0.933 143 D CB 0.381 41.054 40.800 -0.212 0.000 1.038 143 D HN 0.073 nan 8.370 nan 0.000 0.513 144 I N 1.761 122.261 120.570 -0.117 0.000 2.750 144 I HA 0.459 4.629 4.170 -0.000 0.000 0.308 144 I C -0.898 175.179 176.117 -0.067 0.000 1.016 144 I CA -0.702 60.470 61.300 -0.214 0.000 1.098 144 I CB 1.708 39.320 38.000 -0.647 0.000 1.279 144 I HN 0.057 nan 8.210 nan 0.000 0.454 145 N N 4.638 123.285 118.700 -0.088 0.000 2.478 145 N HA 0.391 5.131 4.740 -0.000 0.000 0.291 145 N C -2.137 173.327 175.510 -0.078 0.000 1.090 145 N CA -0.247 52.777 53.050 -0.044 0.000 0.911 145 N CB 1.920 40.385 38.487 -0.037 0.000 1.546 145 N HN 0.286 nan 8.380 nan 0.000 0.500 146 V N 4.193 124.066 119.914 -0.069 0.000 2.357 146 V HA 0.408 4.528 4.120 -0.000 0.000 0.281 146 V C -0.163 175.879 176.094 -0.087 0.000 1.015 146 V CA -0.662 61.564 62.300 -0.123 0.000 0.827 146 V CB 1.037 32.767 31.823 -0.155 0.000 1.018 146 V HN 0.464 nan 8.190 nan 0.000 0.432 147 K N 3.279 123.611 120.400 -0.113 0.000 2.156 147 K HA 0.619 4.939 4.320 -0.000 0.000 0.250 147 K C -1.280 175.245 176.600 -0.124 0.000 0.955 147 K CA -0.520 55.748 56.287 -0.032 0.000 0.855 147 K CB 2.118 34.617 32.500 -0.002 0.000 1.101 147 K HN 0.463 nan 8.250 nan 0.000 0.434 148 W N 1.129 122.442 121.300 0.021 0.000 2.639 148 W HA 0.414 5.074 4.660 -0.000 0.000 0.347 148 W C -0.299 176.245 176.519 0.041 0.000 1.067 148 W CA -0.504 56.868 57.345 0.046 0.000 1.218 148 W CB 1.443 30.942 29.460 0.065 0.000 1.393 148 W HN 0.209 nan 8.180 nan 0.000 0.557 149 K N 3.531 124.109 120.400 0.296 0.000 2.723 149 K HA 0.356 4.676 4.320 -0.000 0.000 0.229 149 K C -0.983 175.709 176.600 0.153 0.000 1.022 149 K CA -0.440 55.940 56.287 0.155 0.000 1.045 149 K CB 0.937 33.480 32.500 0.071 0.000 1.227 149 K HN 0.340 nan 8.250 nan 0.000 0.516 150 I N 2.822 123.459 120.570 0.112 0.000 2.396 150 I HA 0.000 4.170 4.170 -0.000 0.000 0.289 150 I C 0.409 176.395 176.117 -0.218 0.000 1.056 150 I CA 0.127 61.406 61.300 -0.035 0.000 1.365 150 I CB 0.553 38.538 38.000 -0.025 0.000 1.407 150 I HN 0.690 nan 8.210 nan 0.000 0.509 151 D N 5.614 125.851 120.400 -0.273 0.000 2.751 151 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 151 D C 1.040 177.254 176.300 -0.142 0.000 1.149 151 D CA 1.362 55.215 54.000 -0.245 0.000 0.682 151 D CB -0.583 39.989 40.800 -0.381 0.000 1.068 151 D HN 1.168 nan 8.370 nan 0.000 0.429 152 G N -1.102 107.649 108.800 -0.082 0.000 2.141 152 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 152 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 152 G C 0.108 174.988 174.900 -0.034 0.000 0.982 152 G CA 0.444 45.518 45.100 -0.044 0.000 0.662 152 G HN 0.561 nan 8.290 nan 0.000 0.527 153 S N 0.422 116.098 115.700 -0.038 0.000 2.605 153 S HA 0.522 4.992 4.470 -0.000 0.000 0.308 153 S C -0.431 174.178 174.600 0.015 0.000 1.113 153 S CA -0.831 57.355 58.200 -0.025 0.000 1.049 153 S CB 1.721 64.885 63.200 -0.061 0.000 1.001 153 S HN 0.293 nan 8.310 nan 0.000 0.480 154 E N 2.149 122.367 120.200 0.031 0.000 2.351 154 E HA -0.032 4.318 4.350 -0.000 0.000 0.241 154 E C 0.111 176.755 176.600 0.075 0.000 1.243 154 E CA 0.193 56.630 56.400 0.061 0.000 0.963 154 E CB -0.324 29.403 29.700 0.045 0.000 1.042 154 E HN 0.315 nan 8.360 nan 0.000 0.468 155 R N 2.465 123.035 120.500 0.116 0.000 2.242 155 R HA 0.096 4.436 4.340 -0.000 0.000 0.334 155 R C -0.117 176.249 176.300 0.110 0.000 1.071 155 R CA 0.150 56.307 56.100 0.096 0.000 0.922 155 R CB 0.397 30.759 30.300 0.105 0.000 1.023 155 R HN 0.228 nan 8.270 nan 0.000 0.458 156 Q N 2.187 122.031 119.800 0.073 0.000 2.155 156 Q HA 0.192 4.532 4.340 -0.000 0.000 0.220 156 Q C -0.613 175.418 176.000 0.051 0.000 0.819 156 Q CA -0.236 55.613 55.803 0.077 0.000 1.032 156 Q CB 0.303 29.081 28.738 0.067 0.000 1.151 156 Q HN 0.778 nan 8.270 nan 0.000 0.487 157 N N -1.900 116.818 118.700 0.030 0.000 2.681 157 N HA 0.338 5.078 4.740 -0.000 0.000 0.311 157 N C 1.060 176.561 175.510 -0.015 0.000 1.303 157 N CA 0.237 53.295 53.050 0.013 0.000 0.926 157 N CB -0.099 38.394 38.487 0.010 0.000 1.136 157 N HN 0.029 nan 8.380 nan 0.000 0.592 158 G N -1.443 107.339 108.800 -0.030 0.000 2.300 158 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 158 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 158 G C 0.157 174.997 174.900 -0.100 0.000 0.980 158 G CA 1.069 46.129 45.100 -0.068 0.000 0.635 158 G HN 0.745 nan 8.290 nan 0.000 0.552 159 V N 0.458 120.329 119.914 -0.073 0.000 2.834 159 V HA 0.677 4.797 4.120 -0.000 0.000 0.301 159 V C -0.109 175.989 176.094 0.008 0.000 1.066 159 V CA -0.378 61.894 62.300 -0.048 0.000 1.052 159 V CB 1.387 33.233 31.823 0.039 0.000 1.021 159 V HN 0.419 nan 8.190 nan 0.000 0.480 160 L N 5.486 126.722 121.223 0.021 0.000 2.482 160 L HA 0.525 4.865 4.340 -0.000 0.000 0.269 160 L C -0.547 176.354 176.870 0.051 0.000 0.967 160 L CA -0.322 54.543 54.840 0.042 0.000 0.851 160 L CB 1.637 43.711 42.059 0.025 0.000 1.242 160 L HN 0.561 nan 8.230 nan 0.000 0.404 161 N N 0.879 119.622 118.700 0.072 0.000 2.498 161 N HA 0.724 5.464 4.740 -0.000 0.000 0.287 161 N C -0.657 174.904 175.510 0.084 0.000 1.097 161 N CA -0.405 52.644 53.050 -0.001 0.000 0.973 161 N CB 1.761 40.201 38.487 -0.079 0.000 1.153 161 N HN 0.552 nan 8.380 nan 0.000 0.472 162 S N 0.861 116.570 115.700 0.015 0.000 2.548 162 S HA 0.587 5.057 4.470 -0.000 0.000 0.286 162 S C -1.794 172.901 174.600 0.158 0.000 1.098 162 S CA -0.675 57.631 58.200 0.177 0.000 0.930 162 S CB 0.711 63.990 63.200 0.130 0.000 1.070 162 S HN 0.475 nan 8.310 nan 0.000 0.480 163 W N 2.242 123.613 121.300 0.118 0.000 2.915 163 W HA 0.335 4.995 4.660 -0.000 0.000 0.337 163 W C -0.439 176.149 176.519 0.114 0.000 1.102 163 W CA -0.648 56.779 57.345 0.137 0.000 1.224 163 W CB 2.052 31.601 29.460 0.147 0.000 1.416 163 W HN 0.541 nan 8.180 nan 0.000 0.503 164 T N 1.590 116.378 114.554 0.391 0.000 2.904 164 T HA 0.056 4.406 4.350 -0.000 0.000 0.290 164 T C 0.001 174.890 174.700 0.316 0.000 1.018 164 T CA -0.311 61.931 62.100 0.238 0.000 1.075 164 T CB 1.471 70.407 68.868 0.113 0.000 0.986 164 T HN 0.190 nan 8.240 nan 0.000 0.523 165 D N 0.228 120.750 120.400 0.203 0.000 2.451 165 D HA 0.117 4.757 4.640 -0.000 0.000 0.259 165 D C 0.168 176.511 176.300 0.072 0.000 1.201 165 D CA -0.549 53.577 54.000 0.210 0.000 1.028 165 D CB 0.854 41.737 40.800 0.139 0.000 1.095 165 D HN 0.492 nan 8.370 nan 0.000 0.539 166 Q N 0.613 120.386 119.800 -0.045 0.000 2.337 166 Q HA 0.040 4.380 4.340 -0.000 0.000 0.270 166 Q C -0.722 175.163 176.000 -0.192 0.000 1.002 166 Q CA -0.270 55.288 55.803 -0.409 0.000 0.888 166 Q CB 0.647 29.196 28.738 -0.315 0.000 1.222 166 Q HN 0.273 nan 8.270 nan 0.000 0.400 167 D N 1.359 121.625 120.400 -0.225 0.000 2.390 167 D HA 0.018 4.658 4.640 -0.000 0.000 0.249 167 D C 0.227 176.477 176.300 -0.083 0.000 1.144 167 D CA 0.302 54.231 54.000 -0.119 0.000 0.880 167 D CB 1.120 41.855 40.800 -0.109 0.000 1.182 167 D HN 0.578 nan 8.370 nan 0.000 0.451 168 S N 3.573 119.245 115.700 -0.046 0.000 2.356 168 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 168 S C 1.600 176.184 174.600 -0.027 0.000 1.032 168 S CA 1.061 59.247 58.200 -0.023 0.000 1.005 168 S CB -0.024 63.171 63.200 -0.008 0.000 0.867 168 S HN 0.544 nan 8.310 nan 0.000 0.449 169 K N 1.025 121.405 120.400 -0.033 0.000 2.005 169 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 169 K C 1.295 177.870 176.600 -0.042 0.000 1.044 169 K CA 1.480 57.748 56.287 -0.031 0.000 0.942 169 K CB -0.183 32.301 32.500 -0.028 0.000 0.727 169 K HN 0.447 nan 8.250 nan 0.000 0.439 170 D N -0.975 119.394 120.400 -0.052 0.000 2.402 170 D HA 0.067 4.707 4.640 -0.000 0.000 0.216 170 D C -0.459 175.795 176.300 -0.076 0.000 1.128 170 D CA -0.170 53.796 54.000 -0.056 0.000 0.833 170 D CB 0.526 41.300 40.800 -0.044 0.000 0.971 170 D HN -0.072 nan 8.370 nan 0.000 0.503 171 S N -0.777 114.869 115.700 -0.091 0.000 3.533 171 S HA -0.215 4.255 4.470 -0.000 0.000 0.347 171 S C 0.714 175.269 174.600 -0.074 0.000 1.101 171 S CA 1.072 59.206 58.200 -0.111 0.000 1.009 171 S CB -2.730 60.396 63.200 -0.124 0.000 0.916 171 S HN 0.844 nan 8.310 nan 0.000 0.496 172 T N -1.947 112.557 114.554 -0.084 0.000 2.888 172 T HA 0.756 5.106 4.350 -0.000 0.000 0.283 172 T C -0.394 174.138 174.700 -0.280 0.000 1.013 172 T CA -0.580 61.523 62.100 0.005 0.000 0.938 172 T CB 0.886 69.757 68.868 0.004 0.000 1.298 172 T HN 0.205 nan 8.240 nan 0.000 0.580 173 Y N -0.967 119.227 120.300 -0.178 0.000 2.524 173 Y HA 0.620 5.170 4.550 -0.000 0.000 0.347 173 Y C 0.143 175.549 175.900 -0.824 0.000 1.005 173 Y CA -0.820 57.068 58.100 -0.354 0.000 1.025 173 Y CB 2.814 41.118 38.460 -0.260 0.000 1.275 173 Y HN 0.832 nan 8.280 nan 0.000 0.460 174 S N 3.281 118.782 115.700 -0.333 0.000 2.709 174 S HA 0.759 5.229 4.470 -0.000 0.000 0.302 174 S C -1.281 173.267 174.600 -0.086 0.000 1.127 174 S CA -0.872 57.127 58.200 -0.336 0.000 0.905 174 S CB 2.220 65.339 63.200 -0.134 0.000 1.151 174 S HN 0.633 nan 8.310 nan 0.000 0.510 175 M N 1.611 121.218 119.600 0.012 0.000 2.603 175 M HA 0.519 4.999 4.480 -0.000 0.000 0.275 175 M C -1.863 174.445 176.300 0.014 0.000 1.226 175 M CA -0.327 54.895 55.300 -0.131 0.000 0.870 175 M CB 2.100 34.534 32.600 -0.277 0.000 1.716 175 M HN 0.752 nan 8.290 nan 0.000 0.482 176 S N 0.984 116.657 115.700 -0.045 0.000 2.548 176 S HA 0.752 5.222 4.470 -0.000 0.000 0.286 176 S C -1.535 173.034 174.600 -0.052 0.000 1.098 176 S CA -0.329 57.911 58.200 0.066 0.000 0.930 176 S CB 1.973 65.280 63.200 0.178 0.000 1.070 176 S HN 0.709 nan 8.310 nan 0.000 0.480 177 S N 2.862 118.551 115.700 -0.018 0.000 2.620 177 S HA 0.480 4.950 4.470 -0.000 0.000 0.244 177 S C -0.970 173.711 174.600 0.135 0.000 1.192 177 S CA -0.439 57.806 58.200 0.075 0.000 1.148 177 S CB 0.463 63.739 63.200 0.126 0.000 1.106 177 S HN 0.751 nan 8.310 nan 0.000 0.474 178 T N 4.702 119.272 114.554 0.027 0.000 2.845 178 T HA 0.504 4.854 4.350 -0.000 0.000 0.288 178 T C -0.396 174.224 174.700 -0.133 0.000 0.980 178 T CA -0.337 61.730 62.100 -0.055 0.000 1.071 178 T CB 1.027 69.842 68.868 -0.088 0.000 0.941 178 T HN 0.635 nan 8.240 nan 0.000 0.487 179 L N 3.318 124.328 121.223 -0.355 0.000 2.345 179 L HA 0.506 4.846 4.340 -0.000 0.000 0.274 179 L C -0.178 176.439 176.870 -0.422 0.000 0.999 179 L CA -0.236 54.286 54.840 -0.529 0.000 0.849 179 L CB 1.136 42.472 42.059 -1.205 0.000 1.220 179 L HN 0.543 nan 8.230 nan 0.000 0.422 180 T N 5.219 119.617 114.554 -0.261 0.000 2.899 180 T HA 0.722 5.072 4.350 -0.000 0.000 0.284 180 T C -0.190 174.417 174.700 -0.154 0.000 1.004 180 T CA -0.162 61.820 62.100 -0.196 0.000 1.043 180 T CB 1.184 69.973 68.868 -0.131 0.000 1.013 180 T HN 0.511 nan 8.240 nan 0.000 0.518 181 L N 0.408 121.562 121.223 -0.115 0.000 2.669 181 L HA 0.596 4.936 4.340 -0.000 0.000 0.255 181 L C -0.034 176.821 176.870 -0.025 0.000 1.123 181 L CA -1.370 53.444 54.840 -0.044 0.000 0.941 181 L CB 1.905 43.967 42.059 0.006 0.000 1.552 181 L HN 0.672 nan 8.230 nan 0.000 0.394 182 T N -3.651 110.915 114.554 0.021 0.000 2.952 182 T HA 0.360 4.710 4.350 -0.000 0.000 0.286 182 T C 0.515 175.259 174.700 0.073 0.000 1.024 182 T CA -0.763 61.353 62.100 0.026 0.000 1.029 182 T CB 2.378 71.261 68.868 0.024 0.000 1.094 182 T HN 0.643 nan 8.240 nan 0.000 0.515 183 K N 0.589 121.030 120.400 0.068 0.000 1.987 183 K HA -0.210 4.110 4.320 -0.000 0.000 0.216 183 K C 1.561 178.237 176.600 0.126 0.000 1.051 183 K CA 2.406 58.764 56.287 0.119 0.000 0.942 183 K CB -0.557 31.990 32.500 0.079 0.000 0.722 183 K HN 0.846 nan 8.250 nan 0.000 0.444 184 D N -0.296 120.145 120.400 0.068 0.000 2.384 184 D HA -0.162 4.477 4.640 -0.000 0.000 0.222 184 D C 1.482 177.802 176.300 0.033 0.000 0.976 184 D CA 0.843 54.865 54.000 0.036 0.000 0.915 184 D CB -0.045 40.764 40.800 0.016 0.000 0.896 184 D HN 0.456 nan 8.370 nan 0.000 0.523 185 E N -1.170 119.079 120.200 0.081 0.000 2.042 185 E HA -0.153 4.196 4.350 -0.000 0.000 0.189 185 E C 1.590 178.295 176.600 0.174 0.000 0.974 185 E CA 0.110 56.573 56.400 0.105 0.000 0.806 185 E CB -0.188 29.584 29.700 0.119 0.000 0.769 185 E HN 0.256 nan 8.360 nan 0.000 0.451 186 Y N 2.158 122.520 120.300 0.103 0.000 2.053 186 Y HA -0.204 4.346 4.550 -0.000 0.000 0.277 186 Y C 1.629 177.631 175.900 0.169 0.000 1.159 186 Y CA 2.059 60.274 58.100 0.191 0.000 1.125 186 Y CB -0.328 38.184 38.460 0.086 0.000 0.969 186 Y HN 0.052 nan 8.280 nan 0.000 0.492 187 E N -0.056 120.104 120.200 -0.067 0.000 2.510 187 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 187 E C 1.948 178.434 176.600 -0.189 0.000 1.072 187 E CA 0.487 56.783 56.400 -0.175 0.000 0.883 187 E CB -0.124 29.549 29.700 -0.045 0.000 0.818 187 E HN 0.457 nan 8.360 nan 0.000 0.548 188 R N -0.067 120.290 120.500 -0.239 0.000 2.307 188 R HA 0.030 4.370 4.340 -0.000 0.000 0.200 188 R C 0.417 176.251 176.300 -0.776 0.000 0.893 188 R CA 0.133 55.983 56.100 -0.416 0.000 1.042 188 R CB 0.475 30.546 30.300 -0.381 0.000 1.059 188 R HN 0.055 nan 8.270 nan 0.000 0.530 189 H N -0.569 118.427 119.070 -0.122 0.000 2.754 189 H HA 0.263 4.819 4.556 -0.000 0.000 0.352 189 H C -0.072 175.047 175.328 -0.349 0.000 1.213 189 H CA -0.406 55.498 56.048 -0.240 0.000 1.244 189 H CB 2.020 31.608 29.762 -0.291 0.000 1.843 189 H HN 0.187 nan 8.280 nan 0.000 0.587 190 N N -1.803 116.735 118.700 -0.270 0.000 2.121 190 N HA 0.015 4.755 4.740 -0.000 0.000 0.254 190 N C -0.548 174.748 175.510 -0.358 0.000 1.140 190 N CA -0.163 52.709 53.050 -0.296 0.000 0.785 190 N CB 0.391 38.775 38.487 -0.172 0.000 1.564 190 N HN 0.130 nan 8.380 nan 0.000 0.536 191 S N -0.247 115.248 115.700 -0.342 0.000 2.586 191 S HA 0.499 4.969 4.470 -0.000 0.000 0.274 191 S C -1.489 172.911 174.600 -0.332 0.000 1.281 191 S CA -0.137 57.920 58.200 -0.237 0.000 1.035 191 S CB 0.509 63.632 63.200 -0.128 0.000 0.962 191 S HN 0.284 nan 8.310 nan 0.000 0.512 192 Y N 0.345 120.722 120.300 0.128 0.000 2.323 192 Y HA 0.356 4.906 4.550 -0.000 0.000 0.322 192 Y C -0.105 176.009 175.900 0.357 0.000 1.133 192 Y CA -0.628 57.678 58.100 0.343 0.000 1.093 192 Y CB 1.921 40.722 38.460 0.568 0.000 1.203 192 Y HN 0.516 nan 8.280 nan 0.000 0.427 193 T N 2.535 117.353 114.554 0.440 0.000 2.881 193 T HA 0.376 4.726 4.350 -0.000 0.000 0.290 193 T C -1.255 173.440 174.700 -0.009 0.000 1.000 193 T CA -0.521 61.688 62.100 0.181 0.000 0.978 193 T CB 1.186 70.114 68.868 0.100 0.000 0.997 193 T HN 0.706 nan 8.240 nan 0.000 0.443 194 c N 4.089 122.507 118.600 -0.303 0.000 2.329 194 c HA 0.742 5.312 4.570 -0.000 0.000 0.329 194 c C 0.016 173.891 174.090 -0.358 0.000 1.275 194 c CA -0.363 55.539 56.329 -0.711 0.000 1.726 194 c CB -0.146 41.798 42.510 -0.944 0.000 2.291 194 c HN 1.029 nan 8.230 nan 0.000 0.514 195 E N 3.225 123.234 120.200 -0.318 0.000 2.281 195 E HA 0.770 5.120 4.350 -0.000 0.000 0.262 195 E C -1.217 175.275 176.600 -0.179 0.000 0.933 195 E CA -0.606 55.686 56.400 -0.180 0.000 0.809 195 E CB 2.113 31.744 29.700 -0.116 0.000 1.242 195 E HN 0.974 nan 8.360 nan 0.000 0.418 196 A N 1.987 124.734 122.820 -0.122 0.000 2.456 196 A HA 0.419 4.739 4.320 -0.000 0.000 0.288 196 A C -1.025 176.519 177.584 -0.067 0.000 1.042 196 A CA -0.664 51.306 52.037 -0.113 0.000 0.738 196 A CB 1.627 20.552 19.000 -0.125 0.000 1.266 196 A HN 0.466 nan 8.150 nan 0.000 0.407 197 T N 3.330 117.847 114.554 -0.061 0.000 2.771 197 T HA 0.586 4.936 4.350 -0.000 0.000 0.291 197 T C -0.466 174.225 174.700 -0.014 0.000 0.954 197 T CA 0.124 62.201 62.100 -0.037 0.000 1.045 197 T CB 0.201 69.042 68.868 -0.045 0.000 0.917 197 T HN 0.673 nan 8.240 nan 0.000 0.484 198 H N 1.919 120.928 119.070 -0.101 0.000 3.038 198 H HA 0.238 4.794 4.556 -0.000 0.000 0.362 198 H C 0.670 175.961 175.328 -0.061 0.000 1.167 198 H CA -0.658 55.320 56.048 -0.117 0.000 1.197 198 H CB 1.715 31.385 29.762 -0.154 0.000 1.840 198 H HN 0.624 nan 8.280 nan 0.000 0.540 199 K N 1.622 121.716 120.400 -0.509 0.000 2.242 199 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 199 K C 0.863 177.468 176.600 0.008 0.000 1.045 199 K CA 2.166 58.318 56.287 -0.224 0.000 0.930 199 K CB -0.110 32.225 32.500 -0.276 0.000 0.726 199 K HN 0.601 nan 8.250 nan 0.000 0.462 200 T N -1.663 113.032 114.554 0.235 0.000 3.439 200 T HA 0.124 4.474 4.350 -0.000 0.000 0.251 200 T C 0.272 175.051 174.700 0.132 0.000 1.108 200 T CA -0.049 62.186 62.100 0.225 0.000 0.982 200 T CB -0.002 69.049 68.868 0.306 0.000 1.024 200 T HN 0.133 nan 8.240 nan 0.000 0.573 201 S N -0.778 114.975 115.700 0.088 0.000 2.645 201 S HA 0.431 4.901 4.470 -0.000 0.000 0.268 201 S C 0.723 175.340 174.600 0.027 0.000 1.110 201 S CA -0.020 58.210 58.200 0.051 0.000 0.823 201 S CB 0.843 64.070 63.200 0.046 0.000 1.091 201 S HN 0.418 nan 8.310 nan 0.000 0.466 202 T N -0.098 114.466 114.554 0.017 0.000 3.082 202 T HA 0.273 4.623 4.350 -0.000 0.000 0.235 202 T C 0.625 175.326 174.700 0.002 0.000 0.991 202 T CA 0.532 62.635 62.100 0.005 0.000 1.220 202 T CB -0.834 68.037 68.868 0.005 0.000 0.909 202 T HN 0.551 nan 8.240 nan 0.000 0.424 203 S N 4.805 120.508 115.700 0.004 0.000 2.506 203 S HA 0.275 4.745 4.470 -0.000 0.000 0.291 203 S C -2.279 172.319 174.600 -0.003 0.000 1.230 203 S CA -0.953 57.246 58.200 -0.000 0.000 1.107 203 S CB -0.053 63.148 63.200 0.002 0.000 0.942 203 S HN 0.479 nan 8.310 nan 0.000 0.502 204 P HA 0.073 nan 4.420 nan 0.000 0.264 204 P C -0.123 177.162 177.300 -0.025 0.000 1.193 204 P CA -0.289 62.799 63.100 -0.020 0.000 0.763 204 P CB 0.338 32.022 31.700 -0.027 0.000 0.810 205 I N 3.445 123.997 120.570 -0.030 0.000 2.710 205 I HA 0.046 4.216 4.170 -0.000 0.000 0.286 205 I C 0.665 176.748 176.117 -0.056 0.000 1.181 205 I CA 0.043 61.321 61.300 -0.036 0.000 1.430 205 I CB 0.325 38.299 38.000 -0.043 0.000 1.367 205 I HN 0.123 nan 8.210 nan 0.000 0.577 206 V N 6.616 126.500 119.914 -0.050 0.000 2.524 206 V HA 0.297 4.417 4.120 -0.000 0.000 0.297 206 V C -0.260 175.800 176.094 -0.056 0.000 1.035 206 V CA -0.818 61.446 62.300 -0.061 0.000 0.867 206 V CB 2.134 33.935 31.823 -0.037 0.000 1.004 206 V HN 0.598 nan 8.190 nan 0.000 0.426 207 K N 2.725 123.074 120.400 -0.085 0.000 2.394 207 K HA 0.751 5.071 4.320 -0.000 0.000 0.260 207 K C -0.613 175.978 176.600 -0.015 0.000 0.967 207 K CA 0.029 56.281 56.287 -0.059 0.000 0.855 207 K CB 1.707 34.151 32.500 -0.092 0.000 1.101 207 K HN 0.705 nan 8.250 nan 0.000 0.433 208 S N 2.954 118.693 115.700 0.065 0.000 2.568 208 S HA 0.797 5.267 4.470 -0.000 0.000 0.293 208 S C -1.265 173.514 174.600 0.299 0.000 1.089 208 S CA -0.759 57.546 58.200 0.175 0.000 0.945 208 S CB 0.868 64.132 63.200 0.106 0.000 1.077 208 S HN 0.497 nan 8.310 nan 0.000 0.485 209 F N 0.238 120.266 119.950 0.130 0.000 2.831 209 F HA 0.760 5.287 4.527 -0.000 0.000 0.318 209 F C -1.396 174.512 175.800 0.181 0.000 1.174 209 F CA -0.846 57.231 58.000 0.128 0.000 0.918 209 F CB 1.065 40.134 39.000 0.116 0.000 1.364 209 F HN 0.592 nan 8.300 nan 0.000 0.475 210 N N 0.781 119.252 118.700 -0.382 0.000 3.265 210 N HA 0.263 5.002 4.740 -0.000 0.000 0.235 210 N C -1.800 173.660 175.510 -0.083 0.000 1.343 210 N CA -0.710 51.983 53.050 -0.596 0.000 0.904 210 N CB 2.563 40.868 38.487 -0.303 0.000 1.492 210 N HN 0.824 nan 8.380 nan 0.000 0.504 211 R N 1.160 121.662 120.500 0.003 0.000 2.582 211 R HA 0.444 4.784 4.340 -0.000 0.000 0.271 211 R C -0.127 176.211 176.300 0.064 0.000 1.078 211 R CA -0.127 56.047 56.100 0.123 0.000 1.127 211 R CB 0.479 30.866 30.300 0.146 0.000 1.038 211 R HN 0.536 nan 8.270 nan 0.000 0.500 212 N N 0.060 118.808 118.700 0.079 0.000 4.104 212 N HA -0.027 4.713 4.740 -0.000 0.000 0.214 212 N C -1.722 173.823 175.510 0.058 0.000 1.270 212 N CA -0.546 52.535 53.050 0.053 0.000 0.894 212 N CB 1.508 40.018 38.487 0.038 0.000 1.495 212 N HN 0.517 nan 8.380 nan 0.000 0.506 213 E N 0.369 120.595 120.200 0.044 0.000 2.392 213 E HA 0.490 4.840 4.350 -0.000 0.000 0.259 213 E C -0.284 176.338 176.600 0.036 0.000 1.108 213 E CA -0.320 56.105 56.400 0.041 0.000 0.916 213 E CB 0.728 30.448 29.700 0.033 0.000 0.989 213 E HN 0.513 nan 8.360 nan 0.000 0.432 214 C N 0.000 119.321 119.300 0.035 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.036 59.018 0.029 0.000 1.963 214 C CB 0.000 27.759 27.740 0.031 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568