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 1ffn_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.197 177.300 -0.171 0.000 1.155 2 P CA 0.000 62.998 63.100 -0.169 0.000 0.800 2 P CB 0.000 31.641 31.700 -0.099 0.000 0.726 3 H N 1.606 120.651 119.070 -0.041 0.000 3.095 3 H HA 0.363 4.974 4.556 0.090 0.000 0.351 3 H C 0.761 176.062 175.328 -0.045 0.000 1.123 3 H CA 1.260 57.260 56.048 -0.080 0.000 1.368 3 H CB 0.515 30.168 29.762 -0.181 0.000 1.293 3 H HN 0.374 nan 8.280 nan 0.000 0.606 4 S N 1.149 116.908 115.700 0.099 0.000 2.587 4 S HA 0.566 5.092 4.470 0.092 0.000 0.269 4 S C -0.670 173.989 174.600 0.098 0.000 1.154 4 S CA -1.130 57.122 58.200 0.087 0.000 0.824 4 S CB 2.671 65.905 63.200 0.058 0.000 1.118 4 S HN 0.606 nan 8.310 nan 0.000 0.462 5 M N 1.492 121.185 119.600 0.155 0.000 2.378 5 M HA 0.662 5.197 4.480 0.092 0.000 0.289 5 M C -1.925 174.554 176.300 0.300 0.000 1.136 5 M CA -0.351 55.081 55.300 0.220 0.000 0.917 5 M CB 1.743 34.520 32.600 0.294 0.000 1.669 5 M HN 0.836 nan 8.290 nan 0.000 0.461 6 R N 2.913 123.605 120.500 0.321 0.000 2.774 6 R HA 0.518 4.913 4.340 0.092 0.000 0.272 6 R C -2.127 174.412 176.300 0.398 0.000 1.000 6 R CA -0.620 55.733 56.100 0.421 0.000 0.906 6 R CB 1.865 32.414 30.300 0.416 0.000 1.227 6 R HN 0.773 nan 8.270 nan 0.000 0.468 7 Y N 0.902 121.507 120.300 0.508 0.000 2.327 7 Y HA 0.404 4.983 4.550 0.049 0.000 0.325 7 Y C -0.652 175.567 175.900 0.533 0.000 0.999 7 Y CA -0.585 57.770 58.100 0.426 0.000 1.195 7 Y CB 1.357 39.970 38.460 0.255 0.000 1.132 7 Y HN 0.328 nan 8.280 nan 0.000 0.455 8 F N 2.759 122.881 119.950 0.287 0.000 2.404 8 F HA 0.408 4.970 4.527 0.058 0.000 0.358 8 F C 0.159 176.045 175.800 0.144 0.000 1.120 8 F CA -1.346 56.784 58.000 0.217 0.000 1.144 8 F CB 1.005 40.158 39.000 0.255 0.000 1.133 8 F HN 0.394 nan 8.300 nan 0.000 0.495 9 E N 1.474 121.811 120.200 0.228 0.000 2.222 9 E HA 0.635 5.041 4.350 0.092 0.000 0.267 9 E C -0.906 175.718 176.600 0.040 0.000 0.884 9 E CA -0.804 55.638 56.400 0.070 0.000 0.764 9 E CB 2.155 31.929 29.700 0.124 0.000 1.169 9 E HN 0.414 nan 8.360 nan 0.000 0.413 10 T N 0.966 115.447 114.554 -0.122 0.000 2.912 10 T HA 0.716 5.121 4.350 0.092 0.000 0.299 10 T C -1.209 173.477 174.700 -0.024 0.000 1.052 10 T CA -0.830 61.279 62.100 0.016 0.000 0.996 10 T CB 1.640 70.538 68.868 0.050 0.000 1.070 10 T HN 0.480 nan 8.240 nan 0.000 0.465 11 A N 1.922 124.857 122.820 0.193 0.000 2.385 11 A HA 0.781 5.156 4.320 0.092 0.000 0.290 11 A C -0.842 176.901 177.584 0.265 0.000 1.094 11 A CA -0.777 51.425 52.037 0.276 0.000 0.729 11 A CB 1.329 20.630 19.000 0.503 0.000 1.194 11 A HN 0.877 nan 8.150 nan 0.000 0.442 12 V N 3.209 123.235 119.914 0.187 0.000 2.540 12 V HA 0.845 5.020 4.120 0.092 0.000 0.302 12 V C -0.122 176.059 176.094 0.143 0.000 1.035 12 V CA 0.105 62.498 62.300 0.156 0.000 0.873 12 V CB 1.932 33.813 31.823 0.098 0.000 0.992 12 V HN 1.394 nan 8.190 nan 0.000 0.428 13 S N 6.540 122.332 115.700 0.154 0.000 2.475 13 S HA 0.860 5.385 4.470 0.092 0.000 0.298 13 S C -0.510 174.150 174.600 0.099 0.000 1.119 13 S CA -0.889 57.392 58.200 0.136 0.000 1.085 13 S CB 1.579 64.882 63.200 0.171 0.000 1.028 13 S HN 0.899 nan 8.310 nan 0.000 0.489 14 R N 1.206 121.748 120.500 0.070 0.000 2.854 14 R HA 0.628 5.024 4.340 0.092 0.000 0.271 14 R C -3.128 173.194 176.300 0.036 0.000 0.994 14 R CA -2.165 53.958 56.100 0.038 0.000 0.945 14 R CB 0.568 30.883 30.300 0.025 0.000 1.194 14 R HN 0.402 nan 8.270 nan 0.000 0.476 15 P HA 0.253 nan 4.420 nan 0.000 0.266 15 P C -0.417 176.894 177.300 0.018 0.000 1.215 15 P CA 0.328 63.440 63.100 0.020 0.000 0.763 15 P CB 0.811 32.515 31.700 0.007 0.000 0.806 16 G N 1.267 110.079 108.800 0.021 0.000 2.362 16 G HA2 -0.034 3.981 3.960 0.092 0.000 0.288 16 G HA3 -0.034 3.981 3.960 0.092 0.000 0.288 16 G C 0.016 174.927 174.900 0.019 0.000 1.305 16 G CA -0.827 44.283 45.100 0.017 0.000 0.910 16 G HN 0.347 nan 8.290 nan 0.000 0.518 17 L N -0.208 121.024 121.223 0.015 0.000 2.270 17 L HA 0.213 4.608 4.340 0.092 0.000 0.210 17 L C 1.165 178.046 176.870 0.018 0.000 1.104 17 L CA 0.455 55.304 54.840 0.015 0.000 0.804 17 L CB -0.247 41.818 42.059 0.010 0.000 0.937 17 L HN 0.430 nan 8.230 nan 0.000 0.450 18 E N 1.674 121.886 120.200 0.020 0.000 2.417 18 E HA -0.036 4.370 4.350 0.092 0.000 0.261 18 E C 0.121 176.742 176.600 0.035 0.000 1.000 18 E CA 0.289 56.703 56.400 0.025 0.000 0.919 18 E CB 0.287 30.000 29.700 0.022 0.000 0.955 18 E HN 0.054 nan 8.360 nan 0.000 0.455 19 E N 4.576 124.800 120.200 0.039 0.000 2.418 19 E HA 0.042 4.448 4.350 0.092 0.000 0.261 19 E C -1.858 174.782 176.600 0.067 0.000 1.070 19 E CA -1.560 54.870 56.400 0.050 0.000 0.931 19 E CB 0.411 30.141 29.700 0.050 0.000 0.954 19 E HN 0.330 nan 8.360 nan 0.000 0.439 20 P HA -0.063 nan 4.420 nan 0.000 0.269 20 P C -0.790 176.586 177.300 0.125 0.000 1.217 20 P CA 0.348 63.514 63.100 0.109 0.000 0.783 20 P CB 0.471 32.252 31.700 0.135 0.000 0.898 21 R N 1.626 122.201 120.500 0.124 0.000 2.349 21 R HA 0.321 4.716 4.340 0.092 0.000 0.299 21 R C -1.261 175.149 176.300 0.184 0.000 1.027 21 R CA -0.607 55.567 56.100 0.124 0.000 0.958 21 R CB 0.370 30.710 30.300 0.067 0.000 1.047 21 R HN 0.516 nan 8.270 nan 0.000 0.468 22 Y N 5.660 125.996 120.300 0.059 0.000 2.331 22 Y HA 0.486 5.056 4.550 0.033 0.000 0.334 22 Y C -1.346 174.594 175.900 0.066 0.000 0.960 22 Y CA -0.950 57.165 58.100 0.026 0.000 1.130 22 Y CB 1.010 39.490 38.460 0.033 0.000 1.164 22 Y HN 0.469 nan 8.280 nan 0.000 0.458 23 I N 5.133 125.316 120.570 -0.645 0.000 2.545 23 I HA 0.430 4.656 4.170 0.092 0.000 0.292 23 I C -0.738 174.985 176.117 -0.658 0.000 1.040 23 I CA -0.867 60.118 61.300 -0.525 0.000 1.068 23 I CB 2.135 40.010 38.000 -0.207 0.000 1.251 23 I HN 0.589 nan 8.210 nan 0.000 0.424 24 S N 5.270 120.709 115.700 -0.435 0.000 2.594 24 S HA 0.726 5.252 4.470 0.092 0.000 0.296 24 S C -1.148 173.484 174.600 0.054 0.000 1.124 24 S CA -0.440 57.662 58.200 -0.164 0.000 1.011 24 S CB 1.455 64.593 63.200 -0.103 0.000 1.016 24 S HN 0.312 nan 8.310 nan 0.000 0.485 25 V N 3.976 123.932 119.914 0.071 0.000 2.531 25 V HA 0.762 4.937 4.120 0.092 0.000 0.301 25 V C 0.754 176.670 176.094 -0.297 0.000 1.034 25 V CA -0.534 61.688 62.300 -0.129 0.000 0.865 25 V CB 1.545 33.259 31.823 -0.181 0.000 0.995 25 V HN 0.962 nan 8.190 nan 0.000 0.424 26 G N 2.895 111.308 108.800 -0.645 0.000 2.400 26 G HA2 0.707 4.723 3.960 0.092 0.000 0.333 26 G HA3 0.707 4.723 3.960 0.092 0.000 0.333 26 G C -1.691 172.807 174.900 -0.671 0.000 1.143 26 G CA -0.352 44.150 45.100 -0.997 0.000 0.914 26 G HN 0.482 nan 8.290 nan 0.000 0.480 27 Y N -0.547 119.806 120.300 0.087 0.000 2.576 27 Y HA 0.593 5.186 4.550 0.070 0.000 0.346 27 Y C -0.249 175.700 175.900 0.082 0.000 1.018 27 Y CA -0.963 57.260 58.100 0.204 0.000 1.050 27 Y CB 2.950 41.381 38.460 -0.047 0.000 1.280 27 Y HN 0.352 nan 8.280 nan 0.000 0.474 28 V N 2.254 122.247 119.914 0.131 0.000 2.462 28 V HA 0.254 4.430 4.120 0.092 0.000 0.288 28 V C -1.157 174.981 176.094 0.072 0.000 1.020 28 V CA -1.140 61.127 62.300 -0.056 0.000 0.857 28 V CB 1.184 32.828 31.823 -0.299 0.000 1.013 28 V HN 0.934 nan 8.190 nan 0.000 0.431 29 D N 4.317 124.758 120.400 0.068 0.000 2.716 29 D HA -0.181 4.515 4.640 0.092 0.000 0.239 29 D C 0.909 177.258 176.300 0.080 0.000 1.125 29 D CA 1.177 55.219 54.000 0.071 0.000 0.681 29 D CB -0.908 39.944 40.800 0.087 0.000 1.070 29 D HN 0.877 nan 8.370 nan 0.000 0.432 30 N N -2.569 116.169 118.700 0.064 0.000 2.863 30 N HA -0.268 4.528 4.740 0.092 0.000 0.245 30 N C 0.295 175.933 175.510 0.213 0.000 1.001 30 N CA 1.596 54.648 53.050 0.003 0.000 0.901 30 N CB -0.617 37.835 38.487 -0.058 0.000 1.124 30 N HN 0.491 nan 8.380 nan 0.000 0.582 31 K N 2.383 122.983 120.400 0.334 0.000 2.185 31 K HA 0.305 4.680 4.320 0.092 0.000 0.269 31 K C -0.194 176.648 176.600 0.403 0.000 0.987 31 K CA -0.463 56.056 56.287 0.385 0.000 0.865 31 K CB 1.060 33.781 32.500 0.368 0.000 1.090 31 K HN 0.138 nan 8.250 nan 0.000 0.450 32 E N 3.787 124.128 120.200 0.235 0.000 2.344 32 E HA 0.069 4.475 4.350 0.092 0.000 0.270 32 E C -0.366 176.222 176.600 -0.021 0.000 1.021 32 E CA -0.132 56.179 56.400 -0.147 0.000 0.887 32 E CB 0.282 29.849 29.700 -0.222 0.000 0.997 32 E HN 0.672 nan 8.360 nan 0.000 0.429 33 F N 3.361 123.087 119.950 -0.374 0.000 2.834 33 F HA 0.256 4.835 4.527 0.086 0.000 0.332 33 F C -0.547 175.057 175.800 -0.327 0.000 1.056 33 F CA -0.388 57.340 58.000 -0.453 0.000 1.178 33 F CB 0.063 38.700 39.000 -0.605 0.000 1.037 33 F HN 0.135 nan 8.300 nan 0.000 0.580 34 V N -0.793 118.647 119.914 -0.790 0.000 3.147 34 V HA 0.767 4.942 4.120 0.092 0.000 0.306 34 V C -0.939 175.015 176.094 -0.232 0.000 1.209 34 V CA -1.205 60.809 62.300 -0.476 0.000 1.023 34 V CB 2.003 33.417 31.823 -0.681 0.000 1.059 34 V HN 0.420 nan 8.190 nan 0.000 0.435 35 R N 1.263 121.825 120.500 0.103 0.000 2.663 35 R HA 0.743 5.138 4.340 0.092 0.000 0.267 35 R C -2.601 173.836 176.300 0.228 0.000 1.038 35 R CA -0.556 55.617 56.100 0.122 0.000 0.886 35 R CB 2.468 32.735 30.300 -0.054 0.000 1.249 35 R HN 0.941 nan 8.270 nan 0.000 0.463 36 F N 2.522 122.369 119.950 -0.172 0.000 2.588 36 F HA 0.430 5.026 4.527 0.114 0.000 0.318 36 F C -1.801 173.808 175.800 -0.320 0.000 1.155 36 F CA -0.650 57.130 58.000 -0.366 0.000 0.967 36 F CB 2.000 40.469 39.000 -0.885 0.000 1.236 36 F HN 0.397 nan 8.300 nan 0.000 0.455 37 D N 3.232 123.196 120.400 -0.728 0.000 2.542 37 D HA 0.166 4.862 4.640 0.092 0.000 0.252 37 D C 0.674 176.626 176.300 -0.581 0.000 1.222 37 D CA 0.158 53.884 54.000 -0.456 0.000 0.895 37 D CB 2.152 42.785 40.800 -0.277 0.000 1.207 37 D HN 0.607 nan 8.370 nan 0.000 0.558 38 S N 2.327 117.870 115.700 -0.261 0.000 2.462 38 S HA -0.196 4.330 4.470 0.092 0.000 0.243 38 S C 1.000 175.533 174.600 -0.111 0.000 1.003 38 S CA 0.973 59.125 58.200 -0.080 0.000 0.970 38 S CB 0.113 63.440 63.200 0.212 0.000 0.762 38 S HN 0.343 nan 8.310 nan 0.000 0.510 39 D N 1.866 122.187 120.400 -0.132 0.000 2.348 39 D HA 0.408 5.103 4.640 0.092 0.000 0.211 39 D C 0.899 177.123 176.300 -0.126 0.000 0.998 39 D CA 0.642 54.583 54.000 -0.098 0.000 0.873 39 D CB -0.078 40.678 40.800 -0.075 0.000 0.925 39 D HN 0.629 nan 8.370 nan 0.000 0.524 40 A N 0.646 123.348 122.820 -0.196 0.000 2.483 40 A HA 0.022 4.398 4.320 0.092 0.000 0.238 40 A C 1.512 179.011 177.584 -0.142 0.000 1.070 40 A CA -0.081 51.845 52.037 -0.184 0.000 0.770 40 A CB 0.300 19.146 19.000 -0.258 0.000 1.008 40 A HN 0.169 nan 8.150 nan 0.000 0.497 41 E N 1.192 121.327 120.200 -0.109 0.000 2.058 41 E HA -0.219 4.186 4.350 0.092 0.000 0.194 41 E C 0.499 177.050 176.600 -0.082 0.000 0.997 41 E CA 1.451 57.803 56.400 -0.081 0.000 0.801 41 E CB 0.015 29.675 29.700 -0.067 0.000 0.746 41 E HN 0.676 nan 8.360 nan 0.000 0.450 42 N N 0.738 119.378 118.700 -0.100 0.000 2.898 42 N HA 0.204 5.000 4.740 0.092 0.000 0.245 42 N C -2.771 172.659 175.510 -0.134 0.000 1.185 42 N CA -1.888 51.109 53.050 -0.088 0.000 0.879 42 N CB 1.086 39.532 38.487 -0.067 0.000 1.157 42 N HN -0.087 nan 8.380 nan 0.000 0.503 43 P HA 0.028 nan 4.420 nan 0.000 0.260 43 P C -0.515 176.685 177.300 -0.167 0.000 1.185 43 P CA 0.582 63.481 63.100 -0.335 0.000 0.763 43 P CB 0.342 31.892 31.700 -0.249 0.000 0.776 44 R N 2.947 123.302 120.500 -0.242 0.000 2.728 44 R HA 0.224 4.620 4.340 0.092 0.000 0.259 44 R C -1.427 174.969 176.300 0.160 0.000 1.057 44 R CA -0.708 55.454 56.100 0.103 0.000 0.908 44 R CB 0.501 30.838 30.300 0.062 0.000 1.259 44 R HN 0.165 nan 8.270 nan 0.000 0.472 45 Y N 1.438 121.970 120.300 0.387 0.000 2.411 45 Y HA 0.208 4.787 4.550 0.049 0.000 0.333 45 Y C 0.354 176.351 175.900 0.162 0.000 1.186 45 Y CA 0.734 59.051 58.100 0.363 0.000 1.381 45 Y CB 1.007 39.739 38.460 0.453 0.000 1.273 45 Y HN 0.551 nan 8.280 nan 0.000 0.546 46 E N 4.407 124.726 120.200 0.198 0.000 2.288 46 E HA 0.478 4.883 4.350 0.092 0.000 0.268 46 E C -2.812 173.651 176.600 -0.227 0.000 0.885 46 E CA -2.696 53.566 56.400 -0.231 0.000 0.767 46 E CB 1.654 31.232 29.700 -0.203 0.000 1.220 46 E HN 0.178 nan 8.360 nan 0.000 0.427 47 P HA 0.163 nan 4.420 nan 0.000 0.268 47 P C -0.157 177.034 177.300 -0.182 0.000 1.205 47 P CA -0.025 62.968 63.100 -0.178 0.000 0.771 47 P CB 0.655 32.208 31.700 -0.246 0.000 0.858 48 R N 0.960 121.344 120.500 -0.194 0.000 2.541 48 R HA 0.456 4.852 4.340 0.092 0.000 0.332 48 R C -0.237 175.910 176.300 -0.255 0.000 0.951 48 R CA -0.060 55.915 56.100 -0.209 0.000 1.136 48 R CB 0.808 30.983 30.300 -0.208 0.000 1.449 48 R HN 0.494 nan 8.270 nan 0.000 0.531 49 A N 1.438 124.022 122.820 -0.393 0.000 2.449 49 A HA 0.572 4.947 4.320 0.092 0.000 0.302 49 A C -2.049 175.219 177.584 -0.527 0.000 1.048 49 A CA -1.248 50.439 52.037 -0.584 0.000 0.708 49 A CB 1.875 20.134 19.000 -1.235 0.000 1.274 49 A HN -0.179 nan 8.150 nan 0.000 0.410 50 P HA -0.167 nan 4.420 nan 0.000 0.215 50 P C 1.295 178.571 177.300 -0.040 0.000 1.153 50 P CA 1.605 64.633 63.100 -0.120 0.000 0.853 50 P CB -0.218 31.477 31.700 -0.008 0.000 0.788 51 W N -1.393 119.934 121.300 0.045 0.000 2.632 51 W HA 0.031 4.741 4.660 0.084 0.000 0.248 51 W C 1.098 177.656 176.519 0.065 0.000 1.259 51 W CA 0.009 57.380 57.345 0.044 0.000 1.288 51 W CB -1.458 28.017 29.460 0.025 0.000 1.136 51 W HN -0.099 nan 8.180 nan 0.000 0.640 52 M N 1.195 120.772 119.600 -0.039 0.000 2.514 52 M HA 0.004 4.539 4.480 0.092 0.000 0.258 52 M C 1.580 177.990 176.300 0.184 0.000 1.119 52 M CA 0.806 56.144 55.300 0.063 0.000 1.111 52 M CB -0.797 31.762 32.600 -0.068 0.000 1.390 52 M HN 0.103 nan 8.290 nan 0.000 0.475 53 E N -0.181 120.097 120.200 0.130 0.000 2.463 53 E HA -0.221 4.185 4.350 0.092 0.000 0.201 53 E C 1.616 178.314 176.600 0.165 0.000 1.045 53 E CA 0.525 57.012 56.400 0.145 0.000 0.872 53 E CB 0.009 29.746 29.700 0.061 0.000 0.797 53 E HN 0.332 nan 8.360 nan 0.000 0.538 54 Q N 0.892 120.788 119.800 0.160 0.000 2.369 54 Q HA -0.053 4.342 4.340 0.092 0.000 0.206 54 Q C 0.017 176.094 176.000 0.129 0.000 0.963 54 Q CA 0.660 56.546 55.803 0.138 0.000 0.894 54 Q CB 0.300 29.124 28.738 0.142 0.000 0.965 54 Q HN 0.116 nan 8.270 nan 0.000 0.475 55 E N -0.384 119.886 120.200 0.116 0.000 2.366 55 E HA 0.365 4.771 4.350 0.092 0.000 0.266 55 E C 0.051 176.769 176.600 0.196 0.000 1.051 55 E CA 0.118 56.538 56.400 0.033 0.000 0.884 55 E CB 0.664 30.108 29.700 -0.427 0.000 1.006 55 E HN 0.266 nan 8.360 nan 0.000 0.417 56 G N 1.570 110.481 108.800 0.185 0.000 2.522 56 G HA2 0.287 4.302 3.960 0.092 0.000 0.304 56 G HA3 0.287 4.302 3.960 0.092 0.000 0.304 56 G C -1.755 173.347 174.900 0.337 0.000 1.210 56 G CA -1.301 43.945 45.100 0.244 0.000 0.960 56 G HN 0.229 nan 8.290 nan 0.000 0.497 57 P HA -0.220 nan 4.420 nan 0.000 0.217 57 P C 1.925 179.400 177.300 0.292 0.000 1.158 57 P CA 1.888 65.202 63.100 0.356 0.000 0.887 57 P CB 0.166 31.997 31.700 0.217 0.000 0.792 58 E N -0.535 119.785 120.200 0.200 0.000 2.187 58 E HA -0.274 4.131 4.350 0.092 0.000 0.199 58 E C 2.025 178.685 176.600 0.100 0.000 1.004 58 E CA 1.723 58.208 56.400 0.142 0.000 0.813 58 E CB -1.725 28.052 29.700 0.129 0.000 0.736 58 E HN 0.391 nan 8.360 nan 0.000 0.468 59 Y N 0.149 120.416 120.300 -0.057 0.000 2.163 59 Y HA -0.121 4.485 4.550 0.093 0.000 0.288 59 Y C 1.973 177.674 175.900 -0.331 0.000 1.136 59 Y CA 1.879 59.810 58.100 -0.281 0.000 1.147 59 Y CB -0.509 37.663 38.460 -0.479 0.000 0.987 59 Y HN -0.008 nan 8.280 nan 0.000 0.509 60 W N 0.410 121.848 121.300 0.232 0.000 2.409 60 W HA -0.058 4.655 4.660 0.088 0.000 0.299 60 W C 2.441 179.010 176.519 0.083 0.000 1.203 60 W CA 0.840 58.281 57.345 0.160 0.000 1.298 60 W CB -0.403 29.177 29.460 0.199 0.000 1.127 60 W HN -0.053 nan 8.180 nan 0.000 0.528 61 E N 1.036 121.398 120.200 0.269 0.000 2.058 61 E HA -0.184 4.221 4.350 0.092 0.000 0.194 61 E C 2.061 178.719 176.600 0.096 0.000 0.997 61 E CA 1.409 57.912 56.400 0.172 0.000 0.801 61 E CB -0.252 29.527 29.700 0.131 0.000 0.746 61 E HN 0.352 nan 8.360 nan 0.000 0.450 62 R N 0.333 120.842 120.500 0.016 0.000 2.070 62 R HA -0.098 4.297 4.340 0.092 0.000 0.233 62 R C 2.245 178.499 176.300 -0.078 0.000 1.137 62 R CA 1.109 57.178 56.100 -0.052 0.000 0.945 62 R CB -0.244 29.988 30.300 -0.114 0.000 0.845 62 R HN 0.122 nan 8.270 nan 0.000 0.430 63 E N 0.235 120.338 120.200 -0.161 0.000 2.110 63 E HA -0.124 4.282 4.350 0.092 0.000 0.193 63 E C 1.989 178.740 176.600 0.252 0.000 0.988 63 E CA 1.387 57.733 56.400 -0.089 0.000 0.804 63 E CB -0.274 29.202 29.700 -0.374 0.000 0.745 63 E HN 0.302 nan 8.360 nan 0.000 0.458 64 T N 1.589 116.313 114.554 0.283 0.000 2.867 64 T HA -0.113 4.293 4.350 0.092 0.000 0.268 64 T C 1.737 176.494 174.700 0.095 0.000 1.057 64 T CA 0.855 63.114 62.100 0.264 0.000 1.136 64 T CB 0.016 69.068 68.868 0.306 0.000 0.874 64 T HN 0.047 nan 8.240 nan 0.000 0.466 65 Q N 0.818 120.658 119.800 0.066 0.000 2.224 65 Q HA 0.027 4.422 4.340 0.092 0.000 0.203 65 Q C 2.228 178.208 176.000 -0.033 0.000 0.970 65 Q CA 1.073 56.887 55.803 0.019 0.000 0.865 65 Q CB -0.207 28.541 28.738 0.017 0.000 0.922 65 Q HN 0.487 nan 8.270 nan 0.000 0.445 66 K N 0.093 120.469 120.400 -0.040 0.000 2.103 66 K HA -0.032 4.344 4.320 0.092 0.000 0.204 66 K C 1.934 178.452 176.600 -0.136 0.000 1.052 66 K CA 0.919 57.160 56.287 -0.075 0.000 0.945 66 K CB 0.062 32.515 32.500 -0.078 0.000 0.722 66 K HN 0.105 nan 8.250 nan 0.000 0.443 67 A N 1.362 124.050 122.820 -0.220 0.000 1.877 67 A HA -0.173 4.202 4.320 0.092 0.000 0.216 67 A C 1.929 179.189 177.584 -0.539 0.000 1.186 67 A CA 1.641 53.323 52.037 -0.592 0.000 0.620 67 A CB -0.375 17.681 19.000 -1.573 0.000 0.822 67 A HN 0.169 nan 8.150 nan 0.000 0.443 68 K N -0.190 120.030 120.400 -0.301 0.000 2.044 68 K HA -0.126 4.250 4.320 0.092 0.000 0.210 68 K C 1.998 178.520 176.600 -0.130 0.000 1.049 68 K CA 1.666 57.879 56.287 -0.123 0.000 0.927 68 K CB -0.979 31.516 32.500 -0.009 0.000 0.713 68 K HN 0.450 nan 8.250 nan 0.000 0.443 69 G N 0.069 108.803 108.800 -0.111 0.000 2.421 69 G HA2 -0.262 3.754 3.960 0.092 0.000 0.216 69 G HA3 -0.262 3.754 3.960 0.092 0.000 0.216 69 G C 1.349 176.217 174.900 -0.053 0.000 1.171 69 G CA 0.406 45.474 45.100 -0.054 0.000 0.775 69 G HN 0.211 nan 8.290 nan 0.000 0.543 70 Q N 0.272 119.975 119.800 -0.162 0.000 2.112 70 Q HA -0.165 4.230 4.340 0.092 0.000 0.206 70 Q C 2.317 178.188 176.000 -0.214 0.000 0.987 70 Q CA 1.725 57.438 55.803 -0.150 0.000 0.858 70 Q CB -0.435 28.148 28.738 -0.258 0.000 0.905 70 Q HN 0.788 nan 8.270 nan 0.000 0.420 71 E N -0.025 119.811 120.200 -0.608 0.000 2.038 71 E HA -0.217 4.188 4.350 0.092 0.000 0.195 71 E C 1.923 178.502 176.600 -0.034 0.000 1.000 71 E CA 1.034 57.123 56.400 -0.518 0.000 0.803 71 E CB 0.194 29.698 29.700 -0.326 0.000 0.750 71 E HN 0.210 nan 8.360 nan 0.000 0.448 72 Q N -0.249 119.558 119.800 0.012 0.000 2.135 72 Q HA -0.200 4.196 4.340 0.092 0.000 0.204 72 Q C 1.727 177.800 176.000 0.121 0.000 0.981 72 Q CA 1.515 57.355 55.803 0.061 0.000 0.856 72 Q CB -0.698 28.066 28.738 0.043 0.000 0.902 72 Q HN 0.507 nan 8.270 nan 0.000 0.425 73 W N 0.343 121.636 121.300 -0.012 0.000 2.333 73 W HA -0.252 4.525 4.660 0.197 0.000 0.316 73 W C 1.850 178.362 176.519 -0.012 0.000 1.215 73 W CA 1.576 58.917 57.345 -0.007 0.000 1.278 73 W CB -0.534 28.934 29.460 0.013 0.000 1.154 73 W HN 0.075 nan 8.180 nan 0.000 0.486 74 F N 0.635 120.826 119.950 0.402 0.000 2.126 74 F HA -0.221 4.305 4.527 -0.001 0.000 0.299 74 F C 2.623 178.458 175.800 0.059 0.000 1.096 74 F CA 2.192 60.373 58.000 0.301 0.000 1.255 74 F CB -1.149 38.023 39.000 0.285 0.000 0.997 74 F HN -0.153 nan 8.300 nan 0.000 0.479 75 R N 0.833 121.454 120.500 0.201 0.000 2.080 75 R HA -0.138 4.258 4.340 0.092 0.000 0.236 75 R C 1.990 178.264 176.300 -0.043 0.000 1.137 75 R CA 2.160 58.310 56.100 0.083 0.000 0.943 75 R CB -1.307 29.034 30.300 0.069 0.000 0.846 75 R HN 0.159 nan 8.270 nan 0.000 0.431 76 V N 0.582 120.430 119.914 -0.110 0.000 2.295 76 V HA -0.248 3.927 4.120 0.092 0.000 0.246 76 V C 2.351 178.248 176.094 -0.327 0.000 1.049 76 V CA 2.272 64.447 62.300 -0.208 0.000 1.024 76 V CB -0.723 30.957 31.823 -0.239 0.000 0.648 76 V HN 0.442 nan 8.190 nan 0.000 0.447 77 S N -0.124 115.285 115.700 -0.485 0.000 2.353 77 S HA -0.202 4.324 4.470 0.092 0.000 0.222 77 S C 1.916 176.254 174.600 -0.436 0.000 1.035 77 S CA 1.578 59.412 58.200 -0.609 0.000 1.025 77 S CB -0.504 62.135 63.200 -0.936 0.000 0.902 77 S HN 0.350 nan 8.310 nan 0.000 0.440 78 L N 1.685 122.751 121.223 -0.262 0.000 2.051 78 L HA -0.134 4.262 4.340 0.092 0.000 0.214 78 L C 2.374 179.107 176.870 -0.227 0.000 1.076 78 L CA 1.728 56.471 54.840 -0.163 0.000 0.758 78 L CB -0.818 41.255 42.059 0.023 0.000 0.890 78 L HN 0.181 nan 8.230 nan 0.000 0.433 79 R N -0.385 119.983 120.500 -0.220 0.000 2.073 79 R HA -0.124 4.272 4.340 0.092 0.000 0.234 79 R C 1.996 178.099 176.300 -0.330 0.000 1.134 79 R CA 1.519 57.486 56.100 -0.221 0.000 0.952 79 R CB -0.296 29.896 30.300 -0.179 0.000 0.850 79 R HN 0.411 nan 8.270 nan 0.000 0.433 80 N N 0.332 118.770 118.700 -0.437 0.000 2.272 80 N HA -0.145 4.650 4.740 0.092 0.000 0.185 80 N C 1.610 176.576 175.510 -0.907 0.000 1.014 80 N CA 1.179 53.830 53.050 -0.665 0.000 0.870 80 N CB -0.150 37.921 38.487 -0.693 0.000 0.975 80 N HN 0.292 nan 8.380 nan 0.000 0.433 81 L N 0.313 121.129 121.223 -0.678 0.000 2.109 81 L HA -0.030 4.366 4.340 0.092 0.000 0.207 81 L C 2.149 178.861 176.870 -0.263 0.000 1.086 81 L CA 0.542 55.038 54.840 -0.575 0.000 0.760 81 L CB -0.380 41.143 42.059 -0.894 0.000 0.910 81 L HN 0.110 nan 8.230 nan 0.000 0.437 82 L N -0.327 120.736 121.223 -0.267 0.000 2.127 82 L HA -0.183 4.212 4.340 0.092 0.000 0.211 82 L C 2.574 179.378 176.870 -0.111 0.000 1.089 82 L CA 1.372 56.119 54.840 -0.156 0.000 0.757 82 L CB -1.034 40.920 42.059 -0.174 0.000 0.899 82 L HN 0.345 nan 8.230 nan 0.000 0.434 83 G N -0.953 107.705 108.800 -0.237 0.000 2.464 83 G HA2 -0.269 3.746 3.960 0.092 0.000 0.214 83 G HA3 -0.269 3.746 3.960 0.092 0.000 0.214 83 G C 1.219 176.050 174.900 -0.115 0.000 1.218 83 G CA 0.449 45.425 45.100 -0.208 0.000 0.794 83 G HN 0.197 nan 8.290 nan 0.000 0.542 84 Y N -0.016 120.169 120.300 -0.190 0.000 2.193 84 Y HA -0.077 4.527 4.550 0.089 0.000 0.285 84 Y C 2.327 178.021 175.900 -0.343 0.000 1.166 84 Y CA 0.330 58.247 58.100 -0.305 0.000 1.181 84 Y CB -0.927 37.257 38.460 -0.459 0.000 0.976 84 Y HN 0.303 nan 8.280 nan 0.000 0.520 85 Y N -0.120 120.234 120.300 0.090 0.000 2.466 85 Y HA 0.080 4.683 4.550 0.089 0.000 0.272 85 Y C 1.084 177.014 175.900 0.050 0.000 1.169 85 Y CA 0.003 58.156 58.100 0.089 0.000 1.285 85 Y CB -0.357 38.182 38.460 0.132 0.000 1.078 85 Y HN 0.167 nan 8.280 nan 0.000 0.523 86 N N 1.965 120.732 118.700 0.112 0.000 2.688 86 N HA -0.242 4.554 4.740 0.092 0.000 0.258 86 N C -1.045 174.518 175.510 0.088 0.000 1.016 86 N CA 0.493 53.583 53.050 0.067 0.000 0.747 86 N CB -0.796 37.723 38.487 0.054 0.000 0.895 86 N HN 0.528 nan 8.380 nan 0.000 0.543 87 Q N 0.372 120.222 119.800 0.084 0.000 2.230 87 Q HA 0.359 4.754 4.340 0.092 0.000 0.253 87 Q C -0.114 175.920 176.000 0.056 0.000 0.919 87 Q CA -0.578 55.277 55.803 0.086 0.000 0.908 87 Q CB 1.279 30.066 28.738 0.081 0.000 1.245 87 Q HN 0.220 nan 8.270 nan 0.000 0.437 88 S N 1.315 117.060 115.700 0.075 0.000 2.531 88 S HA 0.146 4.671 4.470 0.092 0.000 0.279 88 S C 0.408 175.053 174.600 0.076 0.000 1.305 88 S CA -0.441 57.795 58.200 0.060 0.000 1.058 88 S CB 0.740 63.973 63.200 0.054 0.000 0.899 88 S HN 0.710 nan 8.310 nan 0.000 0.493 89 A N 3.441 126.290 122.820 0.048 0.000 2.558 89 A HA 0.376 4.751 4.320 0.092 0.000 0.235 89 A C 0.924 178.546 177.584 0.063 0.000 1.677 89 A CA 0.049 52.117 52.037 0.052 0.000 1.531 89 A CB -0.952 18.062 19.000 0.023 0.000 0.841 89 A HN 0.825 nan 8.150 nan 0.000 0.631 90 G N -0.805 108.045 108.800 0.083 0.000 3.003 90 G HA2 0.635 4.650 3.960 0.092 0.000 0.293 90 G HA3 0.635 4.650 3.960 0.092 0.000 0.293 90 G C 0.018 174.950 174.900 0.052 0.000 1.553 90 G CA 0.326 45.460 45.100 0.057 0.000 1.078 90 G HN 1.366 nan 8.290 nan 0.000 0.550 91 G N 0.615 109.439 108.800 0.040 0.000 2.288 91 G HA2 0.543 4.559 3.960 0.092 0.000 0.227 91 G HA3 0.543 4.559 3.960 0.092 0.000 0.227 91 G C -0.441 174.424 174.900 -0.058 0.000 1.339 91 G CA 0.394 45.476 45.100 -0.030 0.000 1.057 91 G HN 1.824 nan 8.290 nan 0.000 0.470 92 S N -0.631 114.921 115.700 -0.247 0.000 2.569 92 S HA 0.894 5.419 4.470 0.092 0.000 0.280 92 S C -1.123 173.135 174.600 -0.569 0.000 1.111 92 S CA -0.744 57.326 58.200 -0.216 0.000 0.887 92 S CB 2.290 65.427 63.200 -0.104 0.000 1.095 92 S HN 1.036 nan 8.310 nan 0.000 0.476 93 H N -0.010 119.068 119.070 0.014 0.000 2.980 93 H HA 0.619 5.229 4.556 0.090 0.000 0.367 93 H C -1.017 174.336 175.328 0.041 0.000 1.206 93 H CA -0.732 55.308 56.048 -0.013 0.000 1.126 93 H CB 2.256 32.055 29.762 0.062 0.000 1.838 93 H HN 0.727 nan 8.280 nan 0.000 0.552 94 T N 2.175 116.796 114.554 0.112 0.000 2.861 94 T HA 0.357 4.762 4.350 0.092 0.000 0.287 94 T C -0.746 174.116 174.700 0.271 0.000 1.003 94 T CA -0.653 61.543 62.100 0.161 0.000 0.977 94 T CB 1.621 70.538 68.868 0.081 0.000 0.996 94 T HN 0.188 nan 8.240 nan 0.000 0.448 95 L N 3.434 124.883 121.223 0.378 0.000 2.377 95 L HA 0.491 4.887 4.340 0.092 0.000 0.270 95 L C -0.729 176.482 176.870 0.569 0.000 0.991 95 L CA -0.161 54.970 54.840 0.485 0.000 0.851 95 L CB 1.461 43.813 42.059 0.488 0.000 1.218 95 L HN 0.623 nan 8.230 nan 0.000 0.420 96 Q N 3.119 123.193 119.800 0.457 0.000 2.266 96 Q HA 0.622 5.018 4.340 0.092 0.000 0.261 96 Q C -1.215 175.014 176.000 0.381 0.000 0.985 96 Q CA -0.591 55.446 55.803 0.391 0.000 0.873 96 Q CB 2.575 31.435 28.738 0.203 0.000 1.306 96 Q HN 0.572 nan 8.270 nan 0.000 0.447 97 Q N 1.868 121.826 119.800 0.263 0.000 2.359 97 Q HA 0.574 4.969 4.340 0.092 0.000 0.274 97 Q C -1.725 174.195 176.000 -0.133 0.000 1.074 97 Q CA -0.488 55.305 55.803 -0.018 0.000 0.810 97 Q CB 1.895 30.650 28.738 0.028 0.000 1.342 97 Q HN 0.626 nan 8.270 nan 0.000 0.427 98 M N 2.289 121.737 119.600 -0.253 0.000 2.263 98 M HA 0.453 4.989 4.480 0.092 0.000 0.295 98 M C -1.081 175.179 176.300 -0.066 0.000 1.028 98 M CA -0.462 54.697 55.300 -0.234 0.000 0.921 98 M CB 2.360 34.708 32.600 -0.419 0.000 1.601 98 M HN 0.756 nan 8.290 nan 0.000 0.440 99 S N 1.641 117.413 115.700 0.120 0.000 2.638 99 S HA 1.060 5.586 4.470 0.092 0.000 0.274 99 S C -0.535 174.293 174.600 0.380 0.000 1.157 99 S CA -0.186 58.132 58.200 0.197 0.000 0.826 99 S CB 2.523 65.775 63.200 0.087 0.000 1.139 99 S HN 1.199 nan 8.310 nan 0.000 0.474 100 G N -0.731 108.343 108.800 0.458 0.000 2.362 100 G HA2 0.458 4.474 3.960 0.092 0.000 0.288 100 G HA3 0.458 4.474 3.960 0.092 0.000 0.288 100 G C -0.920 174.255 174.900 0.459 0.000 1.305 100 G CA -0.092 45.308 45.100 0.500 0.000 0.910 100 G HN 2.282 nan 8.290 nan 0.000 0.518 101 c N -0.990 117.831 118.600 0.367 0.000 2.880 101 c HA 0.813 5.439 4.570 0.092 0.000 0.320 101 c C -1.169 173.074 174.090 0.256 0.000 1.176 101 c CA -1.299 55.218 56.329 0.313 0.000 1.390 101 c CB 1.605 44.215 42.510 0.168 0.000 1.846 101 c HN 0.764 nan 8.230 nan 0.000 0.478 102 D N 1.686 122.252 120.400 0.277 0.000 2.210 102 D HA 0.571 5.266 4.640 0.092 0.000 0.249 102 D C -0.550 175.815 176.300 0.109 0.000 1.078 102 D CA 0.119 54.234 54.000 0.191 0.000 0.875 102 D CB 1.689 42.627 40.800 0.229 0.000 1.175 102 D HN 0.617 nan 8.370 nan 0.000 0.440 103 L N 1.990 123.257 121.223 0.073 0.000 2.305 103 L HA 0.430 4.826 4.340 0.092 0.000 0.284 103 L C 1.208 178.123 176.870 0.076 0.000 1.013 103 L CA -0.712 54.156 54.840 0.047 0.000 0.819 103 L CB 1.720 43.760 42.059 -0.032 0.000 1.227 103 L HN 0.337 nan 8.230 nan 0.000 0.417 104 G N 0.781 109.644 108.800 0.105 0.000 2.631 104 G HA2 0.096 4.112 3.960 0.092 0.000 0.271 104 G HA3 0.096 4.112 3.960 0.092 0.000 0.271 104 G C 1.065 176.112 174.900 0.245 0.000 1.302 104 G CA 0.249 45.424 45.100 0.125 0.000 1.002 104 G HN 0.725 nan 8.290 nan 0.000 0.519 105 S N -0.530 115.292 115.700 0.204 0.000 2.402 105 S HA -0.150 4.376 4.470 0.092 0.000 0.229 105 S C 1.412 176.160 174.600 0.247 0.000 1.021 105 S CA 1.626 59.979 58.200 0.255 0.000 0.974 105 S CB -0.198 63.057 63.200 0.093 0.000 0.800 105 S HN 0.648 nan 8.310 nan 0.000 0.484 106 D N -0.329 120.176 120.400 0.175 0.000 2.323 106 D HA -0.067 4.629 4.640 0.092 0.000 0.239 106 D C 0.385 176.838 176.300 0.255 0.000 1.129 106 D CA -0.350 53.697 54.000 0.079 0.000 0.865 106 D CB -1.458 39.364 40.800 0.035 0.000 0.913 106 D HN 0.746 nan 8.370 nan 0.000 0.517 107 W N 0.057 121.335 121.300 -0.037 0.000 3.245 107 W HA -0.313 4.408 4.660 0.101 0.000 0.284 107 W C 0.572 177.052 176.519 -0.066 0.000 1.073 107 W CA -0.232 57.071 57.345 -0.070 0.000 0.611 107 W CB -1.099 28.244 29.460 -0.196 0.000 2.100 107 W HN 0.158 nan 8.180 nan 0.000 1.474 108 R N 1.451 122.065 120.500 0.190 0.000 2.459 108 R HA 0.372 4.768 4.340 0.092 0.000 0.281 108 R C 0.272 176.607 176.300 0.059 0.000 1.050 108 R CA -0.846 55.305 56.100 0.086 0.000 1.055 108 R CB 0.690 31.026 30.300 0.059 0.000 1.045 108 R HN -0.009 nan 8.270 nan 0.000 0.495 109 L N 5.622 126.862 121.223 0.028 0.000 2.615 109 L HA -0.072 4.323 4.340 0.092 0.000 0.271 109 L C 0.555 177.441 176.870 0.027 0.000 1.183 109 L CA 0.598 55.451 54.840 0.022 0.000 0.933 109 L CB 0.487 42.548 42.059 0.003 0.000 1.199 109 L HN 0.726 nan 8.230 nan 0.000 0.487 110 L N 5.107 126.356 121.223 0.043 0.000 2.202 110 L HA 0.249 4.644 4.340 0.092 0.000 0.205 110 L C 0.762 177.641 176.870 0.017 0.000 1.083 110 L CA 0.939 55.803 54.840 0.039 0.000 0.790 110 L CB -0.207 41.888 42.059 0.061 0.000 0.942 110 L HN 0.915 nan 8.230 nan 0.000 0.452 111 R N -1.624 118.889 120.500 0.022 0.000 2.739 111 R HA 0.440 4.836 4.340 0.092 0.000 0.266 111 R C -1.177 175.073 176.300 -0.084 0.000 1.044 111 R CA -0.073 55.979 56.100 -0.079 0.000 0.885 111 R CB 1.201 31.420 30.300 -0.135 0.000 1.260 111 R HN 0.107 nan 8.270 nan 0.000 0.477 112 G N 1.599 110.251 108.800 -0.247 0.000 2.481 112 G HA2 0.668 4.683 3.960 0.092 0.000 0.315 112 G HA3 0.668 4.683 3.960 0.092 0.000 0.315 112 G C -1.872 172.819 174.900 -0.349 0.000 1.231 112 G CA -0.312 44.724 45.100 -0.107 0.000 0.968 112 G HN 0.319 nan 8.290 nan 0.000 0.482 113 Y N 0.172 120.527 120.300 0.092 0.000 2.477 113 Y HA 0.708 5.307 4.550 0.081 0.000 0.347 113 Y C -0.273 175.653 175.900 0.043 0.000 0.981 113 Y CA -1.304 56.835 58.100 0.066 0.000 1.033 113 Y CB 2.826 41.333 38.460 0.079 0.000 1.245 113 Y HN 0.395 nan 8.280 nan 0.000 0.455 114 L N 4.590 125.896 121.223 0.138 0.000 2.752 114 L HA 0.332 4.728 4.340 0.092 0.000 0.257 114 L C -1.852 175.060 176.870 0.071 0.000 0.968 114 L CA -0.210 54.631 54.840 0.002 0.000 0.953 114 L CB 1.470 43.485 42.059 -0.073 0.000 1.286 114 L HN 1.020 nan 8.230 nan 0.000 0.443 115 Q N 3.138 122.915 119.800 -0.039 0.000 2.391 115 Q HA 0.679 5.075 4.340 0.092 0.000 0.279 115 Q C -1.976 174.014 176.000 -0.017 0.000 1.028 115 Q CA -0.832 55.061 55.803 0.151 0.000 0.836 115 Q CB 2.678 31.517 28.738 0.169 0.000 1.414 115 Q HN 0.321 nan 8.270 nan 0.000 0.397 116 F N 0.290 120.401 119.950 0.268 0.000 2.577 116 F HA 0.877 5.513 4.527 0.182 0.000 0.318 116 F C -0.380 175.590 175.800 0.282 0.000 1.065 116 F CA -0.873 57.294 58.000 0.279 0.000 0.929 116 F CB 2.451 41.656 39.000 0.342 0.000 1.237 116 F HN 0.793 nan 8.300 nan 0.000 0.468 117 A N 1.567 124.654 122.820 0.444 0.000 2.393 117 A HA 0.680 5.056 4.320 0.092 0.000 0.306 117 A C -2.325 175.470 177.584 0.352 0.000 1.050 117 A CA -0.618 51.628 52.037 0.348 0.000 0.724 117 A CB 0.998 20.130 19.000 0.221 0.000 1.248 117 A HN 0.668 nan 8.150 nan 0.000 0.424 118 Y N 1.857 122.240 120.300 0.138 0.000 2.352 118 Y HA 0.441 5.043 4.550 0.087 0.000 0.339 118 Y C 0.413 176.325 175.900 0.020 0.000 0.992 118 Y CA -0.867 57.247 58.100 0.023 0.000 1.100 118 Y CB 1.054 39.432 38.460 -0.137 0.000 1.192 118 Y HN 0.910 nan 8.280 nan 0.000 0.458 119 E N 3.621 123.584 120.200 -0.395 0.000 2.476 119 E HA -0.247 4.158 4.350 0.092 0.000 0.251 119 E C 1.079 177.607 176.600 -0.120 0.000 1.130 119 E CA 1.168 57.358 56.400 -0.351 0.000 0.736 119 E CB -1.821 27.567 29.700 -0.520 0.000 1.298 119 E HN 1.306 nan 8.360 nan 0.000 0.400 120 G N -0.080 108.710 108.800 -0.016 0.000 2.168 120 G HA2 -0.387 3.628 3.960 0.092 0.000 0.263 120 G HA3 -0.387 3.628 3.960 0.092 0.000 0.263 120 G C 0.260 175.192 174.900 0.054 0.000 0.977 120 G CA 0.906 46.023 45.100 0.029 0.000 0.659 120 G HN 0.392 nan 8.290 nan 0.000 0.533 121 R N 0.188 120.733 120.500 0.075 0.000 2.711 121 R HA 0.460 4.855 4.340 0.092 0.000 0.284 121 R C -1.065 175.348 176.300 0.188 0.000 0.968 121 R CA -1.134 55.032 56.100 0.109 0.000 0.924 121 R CB 1.117 31.470 30.300 0.089 0.000 1.162 121 R HN 0.054 nan 8.270 nan 0.000 0.465 122 D N 1.704 122.211 120.400 0.178 0.000 2.487 122 D HA -0.085 4.611 4.640 0.092 0.000 0.243 122 D C -0.069 176.407 176.300 0.293 0.000 1.154 122 D CA 0.715 54.848 54.000 0.221 0.000 0.876 122 D CB 0.496 41.394 40.800 0.163 0.000 1.161 122 D HN 0.479 nan 8.370 nan 0.000 0.478 123 Y N 3.026 123.449 120.300 0.205 0.000 2.543 123 Y HA 0.278 4.880 4.550 0.087 0.000 0.249 123 Y C 0.237 176.212 175.900 0.125 0.000 1.081 123 Y CA 0.068 58.275 58.100 0.179 0.000 1.336 123 Y CB 0.241 38.821 38.460 0.200 0.000 1.208 123 Y HN 0.368 nan 8.280 nan 0.000 0.502 124 I N 0.784 121.481 120.570 0.212 0.000 2.740 124 I HA 0.727 4.952 4.170 0.092 0.000 0.303 124 I C -1.508 174.892 176.117 0.472 0.000 1.044 124 I CA -0.949 60.420 61.300 0.115 0.000 1.064 124 I CB 1.976 39.882 38.000 -0.158 0.000 1.249 124 I HN 0.303 nan 8.210 nan 0.000 0.433 125 A N 6.120 129.260 122.820 0.533 0.000 2.513 125 A HA 0.570 4.946 4.320 0.092 0.000 0.296 125 A C -1.894 175.952 177.584 0.437 0.000 1.052 125 A CA -0.530 51.810 52.037 0.504 0.000 0.714 125 A CB 0.898 20.077 19.000 0.299 0.000 1.279 125 A HN 0.761 nan 8.150 nan 0.000 0.397 126 L N 2.793 124.142 121.223 0.210 0.000 2.418 126 L HA 0.267 4.663 4.340 0.092 0.000 0.274 126 L C 0.152 176.933 176.870 -0.147 0.000 1.135 126 L CA 0.052 54.712 54.840 -0.299 0.000 0.870 126 L CB 0.060 41.856 42.059 -0.438 0.000 1.154 126 L HN 0.705 nan 8.230 nan 0.000 0.462 127 N N 3.402 122.001 118.700 -0.169 0.000 2.415 127 N HA -0.065 4.731 4.740 0.092 0.000 0.248 127 N C 0.771 176.204 175.510 -0.129 0.000 1.271 127 N CA 0.028 53.019 53.050 -0.097 0.000 0.913 127 N CB 0.619 39.064 38.487 -0.070 0.000 1.129 127 N HN 0.725 nan 8.380 nan 0.000 0.444 128 E N 0.540 120.676 120.200 -0.108 0.000 2.273 128 E HA -0.245 4.160 4.350 0.092 0.000 0.198 128 E C 0.258 176.791 176.600 -0.112 0.000 1.002 128 E CA 1.604 57.925 56.400 -0.132 0.000 0.828 128 E CB 0.022 29.657 29.700 -0.109 0.000 0.747 128 E HN 0.613 nan 8.360 nan 0.000 0.491 129 D N -0.585 119.759 120.400 -0.094 0.000 2.363 129 D HA -0.118 4.577 4.640 0.092 0.000 0.226 129 D C 0.728 176.971 176.300 -0.094 0.000 1.020 129 D CA 0.135 54.088 54.000 -0.079 0.000 0.892 129 D CB -0.012 40.752 40.800 -0.061 0.000 0.900 129 D HN 0.170 nan 8.370 nan 0.000 0.531 130 L N -1.487 119.659 121.223 -0.129 0.000 4.137 130 L HA -0.299 4.097 4.340 0.092 0.000 0.421 130 L C 1.077 177.857 176.870 -0.149 0.000 1.162 130 L CA 1.125 55.880 54.840 -0.142 0.000 0.978 130 L CB -1.746 40.263 42.059 -0.084 0.000 1.957 130 L HN 0.246 nan 8.230 nan 0.000 0.978 131 K N -1.879 118.426 120.400 -0.158 0.000 2.424 131 K HA 0.261 4.637 4.320 0.092 0.000 0.200 131 K C 0.956 177.458 176.600 -0.164 0.000 1.279 131 K CA 0.887 57.103 56.287 -0.119 0.000 0.918 131 K CB 0.807 33.275 32.500 -0.054 0.000 1.287 131 K HN 0.484 nan 8.250 nan 0.000 0.502 132 T N -1.760 112.684 114.554 -0.184 0.000 2.950 132 T HA 0.494 4.899 4.350 0.092 0.000 0.288 132 T C -0.799 173.755 174.700 -0.242 0.000 1.035 132 T CA -0.854 61.168 62.100 -0.130 0.000 1.028 132 T CB 1.141 70.007 68.868 -0.003 0.000 1.109 132 T HN 0.071 nan 8.240 nan 0.000 0.514 133 W N -0.142 121.212 121.300 0.089 0.000 2.655 133 W HA 0.609 5.311 4.660 0.070 0.000 0.358 133 W C -0.317 176.229 176.519 0.044 0.000 1.100 133 W CA -0.736 56.665 57.345 0.093 0.000 1.195 133 W CB 1.880 31.409 29.460 0.115 0.000 1.403 133 W HN 0.600 nan 8.180 nan 0.000 0.589 134 T N 1.985 116.743 114.554 0.341 0.000 2.906 134 T HA 0.622 5.028 4.350 0.092 0.000 0.302 134 T C -0.490 174.276 174.700 0.110 0.000 1.002 134 T CA -0.494 61.709 62.100 0.172 0.000 0.988 134 T CB 0.689 69.636 68.868 0.131 0.000 0.972 134 T HN 0.502 nan 8.240 nan 0.000 0.447 135 A N 1.968 124.788 122.820 -0.001 0.000 2.303 135 A HA 0.848 5.223 4.320 0.092 0.000 0.317 135 A C 1.125 178.647 177.584 -0.103 0.000 1.149 135 A CA -0.492 51.452 52.037 -0.155 0.000 0.822 135 A CB 0.736 19.589 19.000 -0.246 0.000 1.131 135 A HN 0.929 nan 8.150 nan 0.000 0.493 136 A N 0.938 123.680 122.820 -0.130 0.000 2.197 136 A HA 0.460 4.836 4.320 0.092 0.000 0.210 136 A C 0.344 177.918 177.584 -0.016 0.000 1.180 136 A CA 1.278 53.299 52.037 -0.027 0.000 0.846 136 A CB -0.153 18.875 19.000 0.048 0.000 0.884 136 A HN 0.950 nan 8.150 nan 0.000 0.487 137 D N -4.202 116.158 120.400 -0.066 0.000 2.768 137 D HA 0.185 4.880 4.640 0.092 0.000 0.327 137 D C 0.664 176.897 176.300 -0.111 0.000 1.302 137 D CA -0.320 53.664 54.000 -0.026 0.000 0.897 137 D CB -0.102 40.752 40.800 0.091 0.000 1.420 137 D HN -0.097 nan 8.370 nan 0.000 0.494 138 M N 0.383 119.928 119.600 -0.092 0.000 2.089 138 M HA -0.210 4.326 4.480 0.092 0.000 0.257 138 M C 1.840 177.973 176.300 -0.278 0.000 1.071 138 M CA 2.867 58.071 55.300 -0.160 0.000 1.096 138 M CB -0.399 32.129 32.600 -0.121 0.000 1.330 138 M HN 0.592 nan 8.290 nan 0.000 0.403 139 A N 0.207 122.840 122.820 -0.311 0.000 1.859 139 A HA -0.171 4.205 4.320 0.092 0.000 0.217 139 A C 2.336 179.614 177.584 -0.509 0.000 1.198 139 A CA 2.511 54.272 52.037 -0.459 0.000 0.629 139 A CB -1.543 17.104 19.000 -0.589 0.000 0.830 139 A HN 0.721 nan 8.150 nan 0.000 0.446 140 A N -1.526 120.946 122.820 -0.581 0.000 2.024 140 A HA -0.188 4.188 4.320 0.092 0.000 0.220 140 A C 2.028 179.222 177.584 -0.651 0.000 1.164 140 A CA 1.798 53.234 52.037 -1.001 0.000 0.643 140 A CB -0.463 17.816 19.000 -1.201 0.000 0.806 140 A HN 0.539 nan 8.150 nan 0.000 0.451 141 Q N -0.013 119.510 119.800 -0.462 0.000 2.096 141 Q HA -0.141 4.254 4.340 0.092 0.000 0.204 141 Q C 2.068 177.821 176.000 -0.411 0.000 0.982 141 Q CA 1.551 57.142 55.803 -0.354 0.000 0.850 141 Q CB -0.595 27.990 28.738 -0.256 0.000 0.901 141 Q HN 0.800 nan 8.270 nan 0.000 0.422 142 I N 0.328 120.588 120.570 -0.517 0.000 2.179 142 I HA -0.275 3.950 4.170 0.092 0.000 0.242 142 I C 2.148 177.915 176.117 -0.584 0.000 1.088 142 I CA 1.469 62.430 61.300 -0.565 0.000 1.357 142 I CB -0.532 36.958 38.000 -0.850 0.000 1.051 142 I HN 0.161 nan 8.210 nan 0.000 0.409 143 T N 0.428 114.555 114.554 -0.712 0.000 2.708 143 T HA -0.200 4.206 4.350 0.092 0.000 0.266 143 T C 2.067 176.179 174.700 -0.980 0.000 1.037 143 T CA 1.133 62.717 62.100 -0.860 0.000 1.146 143 T CB -0.297 68.022 68.868 -0.915 0.000 0.865 143 T HN 0.263 nan 8.240 nan 0.000 0.435 144 R N 1.199 121.234 120.500 -0.774 0.000 2.094 144 R HA -0.133 4.263 4.340 0.092 0.000 0.239 144 R C 2.505 178.584 176.300 -0.368 0.000 1.137 144 R CA 1.634 57.364 56.100 -0.616 0.000 0.943 144 R CB -0.243 29.844 30.300 -0.355 0.000 0.850 144 R HN 0.392 nan 8.270 nan 0.000 0.433 145 R N 0.443 120.781 120.500 -0.271 0.000 2.080 145 R HA -0.166 4.230 4.340 0.092 0.000 0.236 145 R C 2.530 178.782 176.300 -0.081 0.000 1.137 145 R CA 1.877 57.895 56.100 -0.136 0.000 0.943 145 R CB -0.472 29.744 30.300 -0.139 0.000 0.846 145 R HN 0.253 nan 8.270 nan 0.000 0.431 146 K N 0.029 120.346 120.400 -0.139 0.000 2.089 146 K HA -0.212 4.163 4.320 0.092 0.000 0.210 146 K C 1.725 178.444 176.600 0.199 0.000 1.048 146 K CA 1.737 58.018 56.287 -0.011 0.000 0.926 146 K CB -0.066 32.392 32.500 -0.070 0.000 0.714 146 K HN 0.203 nan 8.250 nan 0.000 0.448 147 W N 1.329 122.523 121.300 -0.176 0.000 2.453 147 W HA 0.010 4.723 4.660 0.087 0.000 0.289 147 W C 1.898 178.442 176.519 0.043 0.000 1.215 147 W CA 0.536 57.806 57.345 -0.125 0.000 1.297 147 W CB -0.699 28.495 29.460 -0.444 0.000 1.113 147 W HN 0.224 nan 8.180 nan 0.000 0.551 148 E N 0.148 120.499 120.200 0.252 0.000 2.077 148 E HA -0.277 4.129 4.350 0.092 0.000 0.193 148 E C 1.996 178.710 176.600 0.190 0.000 0.989 148 E CA 1.530 58.098 56.400 0.280 0.000 0.800 148 E CB -0.524 29.299 29.700 0.205 0.000 0.746 148 E HN 0.357 nan 8.360 nan 0.000 0.452 149 Q N 1.030 120.908 119.800 0.129 0.000 2.119 149 Q HA -0.162 4.234 4.340 0.092 0.000 0.201 149 Q C 2.205 178.261 176.000 0.093 0.000 0.972 149 Q CA 1.927 57.784 55.803 0.090 0.000 0.847 149 Q CB -0.034 28.737 28.738 0.055 0.000 0.903 149 Q HN 0.253 nan 8.270 nan 0.000 0.433 150 S N -1.248 114.523 115.700 0.118 0.000 2.428 150 S HA 0.082 4.608 4.470 0.092 0.000 0.230 150 S C 1.390 176.031 174.600 0.068 0.000 1.014 150 S CA 0.870 59.118 58.200 0.080 0.000 0.957 150 S CB -0.047 63.204 63.200 0.086 0.000 0.784 150 S HN 0.733 nan 8.310 nan 0.000 0.499 151 G N 0.591 109.475 108.800 0.140 0.000 2.142 151 G HA2 -0.095 3.920 3.960 0.092 0.000 0.225 151 G HA3 -0.095 3.920 3.960 0.092 0.000 0.225 151 G C 0.802 175.811 174.900 0.181 0.000 1.015 151 G CA 0.288 45.485 45.100 0.161 0.000 0.716 151 G HN 1.090 nan 8.290 nan 0.000 0.508 152 A N 0.256 123.191 122.820 0.191 0.000 1.858 152 A HA 0.352 4.728 4.320 0.092 0.000 0.216 152 A C 2.918 180.721 177.584 0.366 0.000 1.190 152 A CA 2.872 54.986 52.037 0.127 0.000 0.617 152 A CB -1.034 17.961 19.000 -0.009 0.000 0.827 152 A HN 1.952 nan 8.150 nan 0.000 0.443 153 A N 0.321 123.539 122.820 0.663 0.000 1.896 153 A HA -0.306 4.070 4.320 0.092 0.000 0.220 153 A C 1.839 179.546 177.584 0.205 0.000 1.206 153 A CA 2.061 54.322 52.037 0.375 0.000 0.647 153 A CB -0.899 18.138 19.000 0.061 0.000 0.828 153 A HN 0.696 nan 8.150 nan 0.000 0.455 154 E N -1.541 118.761 120.200 0.171 0.000 2.209 154 E HA -0.242 4.164 4.350 0.092 0.000 0.196 154 E C 1.715 178.292 176.600 -0.039 0.000 0.993 154 E CA 1.517 57.961 56.400 0.072 0.000 0.819 154 E CB -0.292 29.468 29.700 0.100 0.000 0.745 154 E HN 0.861 nan 8.360 nan 0.000 0.477 155 H N -1.534 117.503 119.070 -0.056 0.000 2.562 155 H HA 0.043 4.651 4.556 0.087 0.000 0.267 155 H C 0.984 176.232 175.328 -0.133 0.000 0.959 155 H CA 0.678 56.642 56.048 -0.139 0.000 1.204 155 H CB 0.209 29.824 29.762 -0.245 0.000 1.430 155 H HN 0.164 nan 8.280 nan 0.000 0.545 156 Y N 0.435 120.805 120.300 0.116 0.000 2.314 156 Y HA -0.031 4.568 4.550 0.082 0.000 0.294 156 Y C 2.421 178.385 175.900 0.108 0.000 1.119 156 Y CA 0.790 58.957 58.100 0.111 0.000 1.179 156 Y CB 0.002 38.519 38.460 0.095 0.000 1.025 156 Y HN 0.026 nan 8.280 nan 0.000 0.541 157 K N 0.714 121.220 120.400 0.176 0.000 2.044 157 K HA -0.242 4.133 4.320 0.092 0.000 0.210 157 K C 2.290 178.924 176.600 0.056 0.000 1.049 157 K CA 1.484 57.818 56.287 0.078 0.000 0.927 157 K CB -0.389 32.117 32.500 0.011 0.000 0.713 157 K HN 0.220 nan 8.250 nan 0.000 0.443 158 A N 0.771 123.598 122.820 0.010 0.000 1.859 158 A HA -0.276 4.100 4.320 0.092 0.000 0.218 158 A C 2.134 179.749 177.584 0.050 0.000 1.209 158 A CA 2.007 54.035 52.037 -0.014 0.000 0.639 158 A CB -1.394 17.553 19.000 -0.088 0.000 0.835 158 A HN 0.651 nan 8.150 nan 0.000 0.450 159 Y N 0.667 120.981 120.300 0.022 0.000 2.069 159 Y HA -0.258 4.396 4.550 0.172 0.000 0.278 159 Y C 2.037 177.988 175.900 0.086 0.000 1.175 159 Y CA 2.219 60.356 58.100 0.062 0.000 1.134 159 Y CB -0.439 38.071 38.460 0.084 0.000 0.965 159 Y HN 0.244 nan 8.280 nan 0.000 0.498 160 L N -0.084 121.192 121.223 0.088 0.000 2.046 160 L HA -0.215 4.180 4.340 0.092 0.000 0.208 160 L C 2.335 179.161 176.870 -0.074 0.000 1.077 160 L CA 1.996 56.837 54.840 0.003 0.000 0.747 160 L CB -0.607 41.534 42.059 0.136 0.000 0.896 160 L HN 0.291 nan 8.230 nan 0.000 0.432 161 E N -0.293 119.882 120.200 -0.041 0.000 2.216 161 E HA -0.040 4.366 4.350 0.092 0.000 0.192 161 E C 1.818 178.378 176.600 -0.066 0.000 0.988 161 E CA 0.681 57.055 56.400 -0.044 0.000 0.834 161 E CB -0.002 29.680 29.700 -0.029 0.000 0.772 161 E HN 0.540 nan 8.360 nan 0.000 0.479 162 G N 0.907 109.655 108.800 -0.086 0.000 2.756 162 G HA2 -0.131 3.884 3.960 0.092 0.000 0.203 162 G HA3 -0.131 3.884 3.960 0.092 0.000 0.203 162 G C 1.081 175.920 174.900 -0.102 0.000 2.015 162 G CA 0.143 45.199 45.100 -0.074 0.000 0.835 162 G HN 0.115 nan 8.290 nan 0.000 0.648 163 E N -0.683 119.471 120.200 -0.077 0.000 2.108 163 E HA -0.272 4.133 4.350 0.092 0.000 0.203 163 E C 2.382 178.940 176.600 -0.070 0.000 1.022 163 E CA 1.790 58.208 56.400 0.030 0.000 0.823 163 E CB -0.432 29.347 29.700 0.132 0.000 0.744 163 E HN 0.339 nan 8.360 nan 0.000 0.456 164 c N -0.567 117.696 118.600 -0.561 0.000 2.411 164 c HA -0.106 4.520 4.570 0.092 0.000 0.279 164 c C 2.484 176.543 174.090 -0.051 0.000 1.288 164 c CA 1.102 57.200 56.329 -0.385 0.000 1.764 164 c CB -0.805 41.375 42.510 -0.550 0.000 1.974 164 c HN 0.373 nan 8.230 nan 0.000 0.498 165 V N 0.224 120.089 119.914 -0.082 0.000 2.331 165 V HA -0.127 4.048 4.120 0.092 0.000 0.242 165 V C 2.442 178.502 176.094 -0.056 0.000 1.034 165 V CA 2.020 64.291 62.300 -0.049 0.000 1.027 165 V CB -1.002 30.786 31.823 -0.058 0.000 0.667 165 V HN 0.591 nan 8.190 nan 0.000 0.457 166 E N -0.683 119.470 120.200 -0.077 0.000 2.086 166 E HA -0.302 4.104 4.350 0.092 0.000 0.200 166 E C 1.986 178.395 176.600 -0.318 0.000 1.012 166 E CA 2.570 58.861 56.400 -0.182 0.000 0.812 166 E CB -0.194 29.379 29.700 -0.212 0.000 0.743 166 E HN 0.702 nan 8.360 nan 0.000 0.453 167 W N 0.061 121.238 121.300 -0.206 0.000 2.480 167 W HA 0.002 4.727 4.660 0.108 0.000 0.299 167 W C 2.183 178.343 176.519 -0.598 0.000 1.187 167 W CA 0.157 57.224 57.345 -0.464 0.000 1.347 167 W CB -0.754 28.459 29.460 -0.412 0.000 1.121 167 W HN 0.170 nan 8.180 nan 0.000 0.533 168 L N 0.698 121.915 121.223 -0.010 0.000 2.010 168 L HA -0.325 4.070 4.340 0.092 0.000 0.219 168 L C 2.486 179.259 176.870 -0.163 0.000 1.077 168 L CA 2.795 57.659 54.840 0.040 0.000 0.773 168 L CB -1.629 40.465 42.059 0.060 0.000 0.892 168 L HN 0.211 nan 8.230 nan 0.000 0.436 169 H N -0.585 118.297 119.070 -0.314 0.000 2.319 169 H HA -0.180 4.430 4.556 0.090 0.000 0.299 169 H C 2.424 177.544 175.328 -0.347 0.000 1.092 169 H CA 2.252 58.037 56.048 -0.438 0.000 1.302 169 H CB -0.266 29.244 29.762 -0.421 0.000 1.373 169 H HN 0.265 nan 8.280 nan 0.000 0.497 170 R N -0.117 120.091 120.500 -0.488 0.000 2.094 170 R HA -0.192 4.204 4.340 0.092 0.000 0.239 170 R C 1.872 177.956 176.300 -0.359 0.000 1.137 170 R CA 2.064 57.863 56.100 -0.503 0.000 0.943 170 R CB -0.988 28.982 30.300 -0.550 0.000 0.850 170 R HN 0.424 nan 8.270 nan 0.000 0.433 171 Y N 1.123 121.318 120.300 -0.176 0.000 2.097 171 Y HA -0.188 4.412 4.550 0.084 0.000 0.282 171 Y C 2.558 178.094 175.900 -0.607 0.000 1.152 171 Y CA 1.262 59.213 58.100 -0.248 0.000 1.136 171 Y CB -1.016 37.320 38.460 -0.207 0.000 0.975 171 Y HN 0.003 nan 8.280 nan 0.000 0.498 172 L N -0.082 120.863 121.223 -0.464 0.000 2.043 172 L HA -0.314 4.082 4.340 0.092 0.000 0.212 172 L C 2.551 179.113 176.870 -0.513 0.000 1.075 172 L CA 1.788 56.265 54.840 -0.605 0.000 0.752 172 L CB -0.582 41.087 42.059 -0.650 0.000 0.891 172 L HN 0.197 nan 8.230 nan 0.000 0.432 173 K N 0.147 120.261 120.400 -0.477 0.000 1.991 173 K HA -0.200 4.176 4.320 0.092 0.000 0.212 173 K C 1.958 178.414 176.600 -0.240 0.000 1.049 173 K CA 1.872 57.946 56.287 -0.355 0.000 0.932 173 K CB -0.035 32.218 32.500 -0.411 0.000 0.717 173 K HN 0.335 nan 8.250 nan 0.000 0.441 174 N N -0.460 118.122 118.700 -0.198 0.000 2.244 174 N HA -0.098 4.698 4.740 0.092 0.000 0.183 174 N C 1.387 176.822 175.510 -0.126 0.000 1.016 174 N CA 1.451 54.457 53.050 -0.072 0.000 0.866 174 N CB -0.068 38.472 38.487 0.089 0.000 0.980 174 N HN 0.323 nan 8.380 nan 0.000 0.430 175 G N 0.564 109.074 108.800 -0.484 0.000 3.690 175 G HA2 0.028 4.044 3.960 0.092 0.000 0.283 175 G HA3 0.028 4.044 3.960 0.092 0.000 0.283 175 G C 1.027 175.575 174.900 -0.587 0.000 1.057 175 G CA -0.429 44.191 45.100 -0.801 0.000 0.821 175 G HN 0.423 nan 8.290 nan 0.000 0.526 176 N N 1.111 119.596 118.700 -0.358 0.000 2.084 176 N HA -0.139 4.656 4.740 0.092 0.000 0.190 176 N C 2.399 177.844 175.510 -0.108 0.000 1.030 176 N CA 1.029 53.942 53.050 -0.229 0.000 0.849 176 N CB -0.143 38.251 38.487 -0.155 0.000 1.012 176 N HN 0.191 nan 8.380 nan 0.000 0.423 177 A N 1.386 124.169 122.820 -0.061 0.000 1.865 177 A HA -0.157 4.218 4.320 0.092 0.000 0.217 177 A C 2.483 180.091 177.584 0.040 0.000 1.191 177 A CA 2.241 54.281 52.037 0.005 0.000 0.623 177 A CB -1.338 17.677 19.000 0.024 0.000 0.826 177 A HN 0.404 nan 8.150 nan 0.000 0.444 178 T N 0.612 115.202 114.554 0.059 0.000 2.569 178 T HA -0.132 4.274 4.350 0.092 0.000 0.263 178 T C 1.841 176.633 174.700 0.153 0.000 1.074 178 T CA 1.405 63.600 62.100 0.158 0.000 1.176 178 T CB -0.466 68.619 68.868 0.361 0.000 0.863 178 T HN 0.193 nan 8.240 nan 0.000 0.410 179 L N 0.931 122.194 121.223 0.067 0.000 2.051 179 L HA -0.115 4.281 4.340 0.092 0.000 0.214 179 L C 2.461 179.393 176.870 0.103 0.000 1.076 179 L CA 1.602 56.495 54.840 0.088 0.000 0.758 179 L CB -1.354 40.651 42.059 -0.091 0.000 0.890 179 L HN 0.311 nan 8.230 nan 0.000 0.433 180 L N 0.394 121.650 121.223 0.056 0.000 2.353 180 L HA -0.098 4.297 4.340 0.092 0.000 0.220 180 L C 1.848 178.774 176.870 0.094 0.000 1.133 180 L CA 0.921 55.800 54.840 0.066 0.000 0.798 180 L CB -0.677 41.408 42.059 0.044 0.000 0.922 180 L HN 0.293 nan 8.230 nan 0.000 0.445 181 R N 1.086 121.666 120.500 0.132 0.000 2.801 181 R HA 0.284 4.680 4.340 0.092 0.000 0.273 181 R C -0.359 176.069 176.300 0.212 0.000 1.080 181 R CA 0.749 56.944 56.100 0.159 0.000 1.197 181 R CB -0.656 29.744 30.300 0.168 0.000 1.109 181 R HN 0.372 nan 8.270 nan 0.000 0.535 182 T N -2.308 112.379 114.554 0.222 0.000 2.731 182 T HA 0.440 4.845 4.350 0.092 0.000 0.300 182 T C -1.320 173.557 174.700 0.294 0.000 1.283 182 T CA -1.008 61.265 62.100 0.288 0.000 1.005 182 T CB 1.920 70.916 68.868 0.213 0.000 1.420 182 T HN 0.511 nan 8.240 nan 0.000 0.503 183 D N 1.133 121.747 120.400 0.357 0.000 2.479 183 D HA 0.424 5.120 4.640 0.092 0.000 0.246 183 D C -0.324 176.125 176.300 0.247 0.000 1.336 183 D CA -0.344 53.817 54.000 0.270 0.000 0.967 183 D CB 2.137 43.092 40.800 0.258 0.000 1.275 183 D HN 0.532 nan 8.370 nan 0.000 0.577 184 S N 2.426 118.236 115.700 0.183 0.000 2.580 184 S HA 0.224 4.749 4.470 0.092 0.000 0.261 184 S C -2.022 172.603 174.600 0.042 0.000 1.366 184 S CA -0.570 57.691 58.200 0.102 0.000 0.996 184 S CB 0.440 63.706 63.200 0.110 0.000 0.902 184 S HN 0.412 nan 8.310 nan 0.000 0.566 185 P HA 0.391 nan 4.420 nan 0.000 0.285 185 P C -1.466 175.906 177.300 0.120 0.000 1.269 185 P CA -0.770 62.396 63.100 0.110 0.000 0.844 185 P CB 0.775 32.447 31.700 -0.047 0.000 1.094 186 K N 0.913 121.425 120.400 0.186 0.000 2.307 186 K HA 0.714 5.089 4.320 0.092 0.000 0.263 186 K C -0.441 176.298 176.600 0.231 0.000 0.973 186 K CA -0.577 55.813 56.287 0.171 0.000 0.846 186 K CB 1.861 34.458 32.500 0.161 0.000 1.100 186 K HN 0.504 nan 8.250 nan 0.000 0.438 187 A N 2.809 125.750 122.820 0.201 0.000 2.430 187 A HA 0.790 5.165 4.320 0.092 0.000 0.300 187 A C -1.194 176.560 177.584 0.282 0.000 1.124 187 A CA -0.595 51.566 52.037 0.205 0.000 0.766 187 A CB 1.095 20.145 19.000 0.084 0.000 1.328 187 A HN 0.951 nan 8.150 nan 0.000 0.424 188 H N -1.948 117.262 119.070 0.234 0.000 2.984 188 H HA 0.484 5.095 4.556 0.092 0.000 0.298 188 H C -2.253 173.313 175.328 0.396 0.000 1.378 188 H CA -0.619 55.575 56.048 0.243 0.000 1.241 188 H CB 0.104 29.970 29.762 0.172 0.000 1.894 188 H HN 0.577 nan 8.280 nan 0.000 0.511 189 V N 1.777 121.969 119.914 0.463 0.000 2.630 189 V HA 0.519 4.694 4.120 0.092 0.000 0.305 189 V C 0.490 177.028 176.094 0.741 0.000 1.046 189 V CA -0.193 62.457 62.300 0.582 0.000 0.934 189 V CB 1.609 33.837 31.823 0.675 0.000 1.003 189 V HN 0.971 nan 8.190 nan 0.000 0.451 190 T N 0.059 114.951 114.554 0.564 0.000 2.829 190 T HA 0.598 5.003 4.350 0.092 0.000 0.280 190 T C -0.644 173.951 174.700 -0.175 0.000 0.999 190 T CA -0.622 61.678 62.100 0.335 0.000 0.983 190 T CB 1.272 70.420 68.868 0.466 0.000 0.968 190 T HN 0.723 nan 8.240 nan 0.000 0.446 191 H N 0.801 119.349 119.070 -0.870 0.000 2.505 191 H HA 0.565 5.176 4.556 0.093 0.000 0.351 191 H C -0.828 173.996 175.328 -0.841 0.000 1.151 191 H CA 0.100 55.521 56.048 -1.046 0.000 1.339 191 H CB 0.668 29.616 29.762 -1.355 0.000 1.483 191 H HN 0.841 nan 8.280 nan 0.000 0.558 192 H N 3.488 122.263 119.070 -0.492 0.000 3.128 192 H HA 0.124 4.736 4.556 0.093 0.000 0.336 192 H C -1.925 173.269 175.328 -0.224 0.000 1.026 192 H CA -1.370 54.539 56.048 -0.231 0.000 1.376 192 H CB 1.677 31.314 29.762 -0.209 0.000 1.882 192 H HN 0.549 nan 8.280 nan 0.000 0.479 193 P HA -0.293 nan 4.420 nan 0.000 0.207 193 P C -0.116 177.157 177.300 -0.045 0.000 1.115 193 P CA 1.302 64.402 63.100 -0.001 0.000 0.956 193 P CB 0.153 31.867 31.700 0.024 0.000 0.774 194 R N -0.469 120.013 120.500 -0.030 0.000 3.118 194 R HA -0.096 4.300 4.340 0.092 0.000 0.238 194 R C 0.216 176.479 176.300 -0.063 0.000 0.884 194 R CA 0.819 56.887 56.100 -0.054 0.000 0.601 194 R CB -2.382 27.866 30.300 -0.087 0.000 1.009 194 R HN 0.511 nan 8.270 nan 0.000 0.478 195 S N -1.093 114.582 115.700 -0.042 0.000 2.453 195 S HA -0.050 4.475 4.470 0.092 0.000 0.287 195 S C -1.151 173.433 174.600 -0.027 0.000 0.698 195 S CA -0.353 57.824 58.200 -0.038 0.000 1.407 195 S CB 0.352 63.520 63.200 -0.053 0.000 1.728 195 S HN 0.457 nan 8.310 nan 0.000 0.434 196 K N 1.453 121.840 120.400 -0.020 0.000 2.655 196 K HA 0.532 4.908 4.320 0.092 0.000 0.213 196 K C 0.776 177.369 176.600 -0.012 0.000 1.126 196 K CA 0.360 56.640 56.287 -0.011 0.000 1.076 196 K CB -0.343 32.154 32.500 -0.006 0.000 1.644 196 K HN 1.140 nan 8.250 nan 0.000 0.523 197 G N 1.542 110.332 108.800 -0.017 0.000 3.511 197 G HA2 -0.121 3.894 3.960 0.092 0.000 0.218 197 G HA3 -0.121 3.894 3.960 0.092 0.000 0.218 197 G C -0.489 174.391 174.900 -0.033 0.000 1.001 197 G CA -0.513 44.577 45.100 -0.016 0.000 0.877 197 G HN 0.436 nan 8.290 nan 0.000 0.450 198 E N -0.074 120.094 120.200 -0.054 0.000 2.221 198 E HA 0.711 5.116 4.350 0.092 0.000 0.268 198 E C -1.080 175.446 176.600 -0.123 0.000 0.933 198 E CA -0.789 55.555 56.400 -0.093 0.000 0.809 198 E CB 3.223 32.864 29.700 -0.098 0.000 1.190 198 E HN 0.072 nan 8.360 nan 0.000 0.406 199 V N 0.994 120.790 119.914 -0.197 0.000 3.078 199 V HA 0.367 4.542 4.120 0.092 0.000 0.311 199 V C -0.605 175.274 176.094 -0.358 0.000 1.138 199 V CA -0.754 61.373 62.300 -0.289 0.000 1.007 199 V CB 2.584 34.170 31.823 -0.396 0.000 1.045 199 V HN 0.687 nan 8.190 nan 0.000 0.432 200 T N 4.306 118.643 114.554 -0.362 0.000 2.758 200 T HA 0.625 5.030 4.350 0.092 0.000 0.285 200 T C -0.530 173.950 174.700 -0.367 0.000 0.981 200 T CA -0.209 61.690 62.100 -0.336 0.000 0.965 200 T CB 0.602 69.318 68.868 -0.253 0.000 0.927 200 T HN 0.330 nan 8.240 nan 0.000 0.448 201 L N 3.619 124.586 121.223 -0.426 0.000 2.295 201 L HA 0.606 5.002 4.340 0.092 0.000 0.285 201 L C 0.435 177.246 176.870 -0.099 0.000 1.035 201 L CA -0.756 53.884 54.840 -0.333 0.000 0.806 201 L CB 1.433 43.157 42.059 -0.558 0.000 1.214 201 L HN 0.380 nan 8.230 nan 0.000 0.426 202 R N 2.727 123.299 120.500 0.122 0.000 2.435 202 R HA 0.332 4.728 4.340 0.092 0.000 0.308 202 R C -1.266 175.168 176.300 0.223 0.000 0.975 202 R CA -0.468 55.667 56.100 0.059 0.000 0.867 202 R CB 1.465 31.575 30.300 -0.317 0.000 1.171 202 R HN 0.685 nan 8.270 nan 0.000 0.470 203 c N 6.693 125.474 118.600 0.302 0.000 2.373 203 c HA 0.432 5.058 4.570 0.092 0.000 0.354 203 c C -0.619 173.445 174.090 -0.043 0.000 1.249 203 c CA -0.615 55.781 56.329 0.112 0.000 1.784 203 c CB -0.806 41.535 42.510 -0.282 0.000 2.408 203 c HN 0.805 nan 8.230 nan 0.000 0.542 204 W N 4.291 125.522 121.300 -0.116 0.000 2.438 204 W HA 0.589 5.304 4.660 0.092 0.000 0.324 204 W C 0.055 176.572 176.519 -0.003 0.000 1.119 204 W CA -0.472 56.835 57.345 -0.063 0.000 1.221 204 W CB 1.026 30.297 29.460 -0.315 0.000 1.253 204 W HN 0.867 nan 8.180 nan 0.000 0.555 205 A N 4.300 127.337 122.820 0.362 0.000 2.357 205 A HA 0.872 5.247 4.320 0.092 0.000 0.295 205 A C -1.373 176.538 177.584 0.544 0.000 1.121 205 A CA -0.580 51.672 52.037 0.360 0.000 0.742 205 A CB 0.520 19.646 19.000 0.210 0.000 1.181 205 A HN 0.681 nan 8.150 nan 0.000 0.454 206 L N 1.093 122.586 121.223 0.451 0.000 2.327 206 L HA 0.755 5.150 4.340 0.092 0.000 0.258 206 L C 1.234 178.222 176.870 0.196 0.000 1.024 206 L CA -0.379 54.643 54.840 0.303 0.000 0.825 206 L CB 2.035 44.258 42.059 0.274 0.000 1.386 206 L HN 1.237 nan 8.230 nan 0.000 0.417 207 G N 1.150 109.955 108.800 0.008 0.000 2.203 207 G HA2 -0.309 3.707 3.960 0.092 0.000 0.263 207 G HA3 -0.309 3.707 3.960 0.092 0.000 0.263 207 G C -0.219 174.709 174.900 0.047 0.000 1.012 207 G CA 0.795 45.892 45.100 -0.005 0.000 0.749 207 G HN 0.540 nan 8.290 nan 0.000 0.512 208 F N -1.440 118.569 119.950 0.098 0.000 2.403 208 F HA 0.862 5.444 4.527 0.092 0.000 0.326 208 F C -0.250 175.738 175.800 0.312 0.000 1.081 208 F CA -2.866 55.155 58.000 0.036 0.000 1.041 208 F CB 1.105 39.918 39.000 -0.312 0.000 1.234 208 F HN 0.191 nan 8.300 nan 0.000 0.503 209 Y N 2.635 123.198 120.300 0.439 0.000 2.424 209 Y HA 0.423 5.027 4.550 0.090 0.000 0.323 209 Y C -2.933 173.246 175.900 0.466 0.000 1.174 209 Y CA -2.596 55.779 58.100 0.459 0.000 1.060 209 Y CB 1.997 40.645 38.460 0.314 0.000 1.314 209 Y HN 0.565 nan 8.280 nan 0.000 0.439 210 P HA 0.114 nan 4.420 nan 0.000 0.272 210 P C 0.006 177.320 177.300 0.022 0.000 1.254 210 P CA 0.608 63.334 63.100 -0.624 0.000 0.795 210 P CB 0.856 32.220 31.700 -0.559 0.000 1.022 211 A N -0.237 122.387 122.820 -0.326 0.000 2.121 211 A HA -0.076 4.300 4.320 0.092 0.000 0.218 211 A C 0.841 178.416 177.584 -0.015 0.000 1.154 211 A CA 0.916 52.711 52.037 -0.404 0.000 0.679 211 A CB -0.918 17.386 19.000 -1.161 0.000 0.795 211 A HN 0.488 nan 8.150 nan 0.000 0.458 212 D N -0.390 119.974 120.400 -0.061 0.000 2.424 212 D HA 0.451 5.147 4.640 0.092 0.000 0.244 212 D C -0.473 175.812 176.300 -0.026 0.000 1.134 212 D CA 0.825 54.786 54.000 -0.065 0.000 0.881 212 D CB 1.205 41.932 40.800 -0.122 0.000 1.191 212 D HN 0.348 nan 8.370 nan 0.000 0.445 213 I N 0.287 120.812 120.570 -0.075 0.000 2.739 213 I HA 0.051 4.277 4.170 0.092 0.000 0.295 213 I C -1.489 174.572 176.117 -0.093 0.000 1.677 213 I CA -0.238 60.986 61.300 -0.127 0.000 0.976 213 I CB 2.262 39.980 38.000 -0.472 0.000 1.430 213 I HN 0.186 nan 8.210 nan 0.000 0.525 214 T N 6.290 120.818 114.554 -0.044 0.000 2.886 214 T HA 0.667 5.072 4.350 0.092 0.000 0.292 214 T C -1.133 173.593 174.700 0.042 0.000 1.012 214 T CA -0.487 61.605 62.100 -0.012 0.000 0.982 214 T CB 1.626 70.473 68.868 -0.035 0.000 1.018 214 T HN 0.299 nan 8.240 nan 0.000 0.451 215 L N 3.397 124.617 121.223 -0.006 0.000 2.406 215 L HA 0.620 5.016 4.340 0.092 0.000 0.272 215 L C 0.335 177.173 176.870 -0.053 0.000 0.980 215 L CA -0.910 53.903 54.840 -0.044 0.000 0.831 215 L CB 2.116 44.109 42.059 -0.110 0.000 1.253 215 L HN 0.757 nan 8.230 nan 0.000 0.406 216 T N -2.197 112.329 114.554 -0.047 0.000 2.942 216 T HA 0.625 5.030 4.350 0.092 0.000 0.289 216 T C -1.153 173.466 174.700 -0.135 0.000 1.044 216 T CA -0.668 61.426 62.100 -0.010 0.000 1.023 216 T CB 1.833 70.767 68.868 0.110 0.000 1.123 216 T HN 0.471 nan 8.240 nan 0.000 0.512 217 W N 1.971 123.336 121.300 0.107 0.000 2.647 217 W HA 0.432 5.148 4.660 0.093 0.000 0.328 217 W C -0.532 176.069 176.519 0.138 0.000 1.018 217 W CA -0.710 56.710 57.345 0.124 0.000 1.245 217 W CB 1.839 31.359 29.460 0.101 0.000 1.356 217 W HN 0.824 nan 8.180 nan 0.000 0.443 218 Q N 4.142 124.223 119.800 0.469 0.000 2.337 218 Q HA 0.514 4.909 4.340 0.092 0.000 0.270 218 Q C -1.875 174.267 176.000 0.236 0.000 1.043 218 Q CA -1.134 54.845 55.803 0.293 0.000 0.794 218 Q CB 2.541 31.391 28.738 0.186 0.000 1.281 218 Q HN 0.598 nan 8.270 nan 0.000 0.446 219 L N 3.888 125.184 121.223 0.121 0.000 2.262 219 L HA 0.297 4.692 4.340 0.092 0.000 0.288 219 L C -1.157 175.670 176.870 -0.071 0.000 1.035 219 L CA 0.131 54.892 54.840 -0.131 0.000 0.820 219 L CB 0.322 42.200 42.059 -0.301 0.000 1.204 219 L HN 0.834 nan 8.230 nan 0.000 0.424 220 N N 3.813 122.475 118.700 -0.063 0.000 2.650 220 N HA -0.091 4.704 4.740 0.092 0.000 0.300 220 N C 0.711 176.222 175.510 0.002 0.000 1.197 220 N CA 1.260 54.294 53.050 -0.027 0.000 0.746 220 N CB -1.450 37.009 38.487 -0.047 0.000 0.976 220 N HN 1.392 nan 8.380 nan 0.000 0.558 221 G N 1.233 110.049 108.800 0.026 0.000 3.377 221 G HA2 -0.411 3.604 3.960 0.092 0.000 0.304 221 G HA3 -0.411 3.604 3.960 0.092 0.000 0.304 221 G C -0.220 174.708 174.900 0.047 0.000 1.366 221 G CA 0.463 45.583 45.100 0.034 0.000 1.020 221 G HN 0.890 nan 8.290 nan 0.000 0.621 222 E N 3.708 123.931 120.200 0.038 0.000 3.089 222 E HA 0.304 4.710 4.350 0.092 0.000 0.226 222 E C 0.896 177.542 176.600 0.077 0.000 1.083 222 E CA 0.714 57.143 56.400 0.048 0.000 0.938 222 E CB -0.239 29.484 29.700 0.038 0.000 0.942 222 E HN 0.583 nan 8.360 nan 0.000 0.549 223 E N 2.057 122.306 120.200 0.083 0.000 2.436 223 E HA -0.018 4.387 4.350 0.092 0.000 0.262 223 E C 0.012 176.688 176.600 0.126 0.000 1.063 223 E CA -0.053 56.418 56.400 0.118 0.000 0.944 223 E CB 0.598 30.351 29.700 0.088 0.000 0.950 223 E HN 0.289 nan 8.360 nan 0.000 0.444 224 L N 1.468 122.799 121.223 0.179 0.000 2.344 224 L HA 0.238 4.634 4.340 0.092 0.000 0.272 224 L C 1.175 178.125 176.870 0.133 0.000 1.035 224 L CA 0.174 55.110 54.840 0.159 0.000 0.807 224 L CB 1.444 43.621 42.059 0.196 0.000 1.237 224 L HN 0.833 nan 8.230 nan 0.000 0.442 225 T N -2.990 111.617 114.554 0.088 0.000 3.073 225 T HA 0.113 4.518 4.350 0.092 0.000 0.264 225 T C 0.555 175.282 174.700 0.046 0.000 0.893 225 T CA -0.277 61.863 62.100 0.067 0.000 0.863 225 T CB 0.567 69.462 68.868 0.045 0.000 1.247 225 T HN 0.351 nan 8.240 nan 0.000 0.546 226 Q N 1.800 121.622 119.800 0.038 0.000 2.327 226 Q HA 0.219 4.615 4.340 0.092 0.000 0.254 226 Q C -0.246 175.752 176.000 -0.005 0.000 0.952 226 Q CA 0.510 56.323 55.803 0.016 0.000 0.884 226 Q CB 0.736 29.483 28.738 0.015 0.000 1.224 226 Q HN 0.350 nan 8.270 nan 0.000 0.422 227 D N 1.143 121.533 120.400 -0.016 0.000 2.792 227 D HA -0.245 4.450 4.640 0.092 0.000 0.231 227 D C -0.215 176.061 176.300 -0.039 0.000 1.160 227 D CA 0.985 54.961 54.000 -0.039 0.000 0.697 227 D CB -0.971 39.783 40.800 -0.075 0.000 1.070 227 D HN 0.464 nan 8.370 nan 0.000 0.426 228 M N 0.426 120.032 119.600 0.010 0.000 2.129 228 M HA 0.215 4.751 4.480 0.092 0.000 0.348 228 M C -0.062 176.287 176.300 0.082 0.000 1.116 228 M CA -0.310 55.026 55.300 0.059 0.000 1.022 228 M CB 1.201 33.872 32.600 0.119 0.000 1.599 228 M HN -0.160 nan 8.290 nan 0.000 0.449 229 E N 3.597 123.875 120.200 0.129 0.000 2.227 229 E HA 0.657 5.063 4.350 0.092 0.000 0.268 229 E C -1.539 175.167 176.600 0.177 0.000 0.990 229 E CA -0.552 55.944 56.400 0.161 0.000 0.856 229 E CB 1.835 31.689 29.700 0.256 0.000 1.159 229 E HN 0.613 nan 8.360 nan 0.000 0.401 230 L N 0.160 121.373 121.223 -0.017 0.000 2.502 230 L HA 0.483 4.878 4.340 0.092 0.000 0.253 230 L C -0.960 175.580 176.870 -0.549 0.000 1.070 230 L CA -0.975 53.724 54.840 -0.235 0.000 0.871 230 L CB 1.773 43.753 42.059 -0.132 0.000 1.487 230 L HN 0.341 nan 8.230 nan 0.000 0.408 231 V N -3.142 116.357 119.914 -0.691 0.000 2.888 231 V HA 0.567 4.742 4.120 0.092 0.000 0.309 231 V C -0.374 175.503 176.094 -0.362 0.000 1.114 231 V CA -0.848 61.064 62.300 -0.646 0.000 0.940 231 V CB 1.757 32.942 31.823 -1.064 0.000 1.021 231 V HN 0.721 nan 8.190 nan 0.000 0.426 232 E N 1.705 121.771 120.200 -0.223 0.000 2.568 232 E HA 0.039 4.444 4.350 0.092 0.000 0.262 232 E C 0.045 176.590 176.600 -0.092 0.000 0.961 232 E CA 0.480 56.810 56.400 -0.117 0.000 0.945 232 E CB 0.632 30.291 29.700 -0.068 0.000 0.924 232 E HN 0.865 nan 8.360 nan 0.000 0.467 233 T N 4.551 119.093 114.554 -0.019 0.000 2.928 233 T HA 0.114 4.519 4.350 0.092 0.000 0.305 233 T C -0.050 174.736 174.700 0.143 0.000 1.035 233 T CA 0.041 62.191 62.100 0.083 0.000 1.145 233 T CB 0.239 69.183 68.868 0.127 0.000 0.963 233 T HN 0.336 nan 8.240 nan 0.000 0.545 234 R N 3.383 123.988 120.500 0.174 0.000 2.807 234 R HA 0.608 5.004 4.340 0.092 0.000 0.276 234 R C -3.034 173.344 176.300 0.131 0.000 0.979 234 R CA -2.444 53.754 56.100 0.164 0.000 0.928 234 R CB 0.170 30.513 30.300 0.071 0.000 1.191 234 R HN 0.269 nan 8.270 nan 0.000 0.471 235 P HA 0.051 nan 4.420 nan 0.000 0.275 235 P C -0.391 176.770 177.300 -0.232 0.000 1.227 235 P CA -0.195 62.686 63.100 -0.364 0.000 0.781 235 P CB 1.534 33.060 31.700 -0.290 0.000 0.906 236 A N 2.839 125.480 122.820 -0.298 0.000 2.081 236 A HA 0.349 4.724 4.320 0.092 0.000 0.214 236 A C 1.578 179.075 177.584 -0.145 0.000 1.158 236 A CA 1.069 53.009 52.037 -0.161 0.000 0.724 236 A CB -1.080 17.828 19.000 -0.154 0.000 0.826 236 A HN 0.701 nan 8.150 nan 0.000 0.463 237 G N -0.001 108.677 108.800 -0.204 0.000 2.144 237 G HA2 -0.202 3.813 3.960 0.092 0.000 0.218 237 G HA3 -0.202 3.813 3.960 0.092 0.000 0.218 237 G C -0.001 174.808 174.900 -0.151 0.000 0.988 237 G CA 0.764 45.772 45.100 -0.154 0.000 0.659 237 G HN 0.853 nan 8.290 nan 0.000 0.522 238 D N -1.733 118.555 120.400 -0.186 0.000 2.540 238 D HA 0.475 5.170 4.640 0.092 0.000 0.229 238 D C 1.600 177.782 176.300 -0.197 0.000 1.250 238 D CA 0.852 54.757 54.000 -0.158 0.000 0.817 238 D CB -0.047 40.680 40.800 -0.121 0.000 1.060 238 D HN 1.456 nan 8.370 nan 0.000 0.508 239 G N 0.161 108.795 108.800 -0.276 0.000 2.424 239 G HA2 -0.250 3.766 3.960 0.092 0.000 0.207 239 G HA3 -0.250 3.766 3.960 0.092 0.000 0.207 239 G C 0.677 175.327 174.900 -0.416 0.000 1.061 239 G CA 0.197 45.097 45.100 -0.333 0.000 0.657 239 G HN 0.800 nan 8.290 nan 0.000 0.508 240 T N -0.925 113.427 114.554 -0.337 0.000 2.833 240 T HA 0.763 5.169 4.350 0.092 0.000 0.292 240 T C 0.068 174.386 174.700 -0.637 0.000 1.031 240 T CA -0.193 61.764 62.100 -0.238 0.000 0.937 240 T CB 1.620 70.415 68.868 -0.120 0.000 1.256 240 T HN 0.506 nan 8.240 nan 0.000 0.551 241 F N -0.610 119.083 119.950 -0.427 0.000 2.664 241 F HA 0.613 5.194 4.527 0.090 0.000 0.329 241 F C 0.200 175.492 175.800 -0.846 0.000 1.090 241 F CA -0.995 56.672 58.000 -0.555 0.000 0.978 241 F CB 2.268 40.984 39.000 -0.473 0.000 1.378 241 F HN 0.597 nan 8.300 nan 0.000 0.495 242 Q N 0.708 120.400 119.800 -0.181 0.000 2.456 242 Q HA 0.687 5.083 4.340 0.092 0.000 0.283 242 Q C -1.557 174.611 176.000 0.279 0.000 1.084 242 Q CA -1.328 54.516 55.803 0.067 0.000 0.801 242 Q CB 3.906 32.740 28.738 0.160 0.000 1.434 242 Q HN 0.555 nan 8.270 nan 0.000 0.419 243 K N 1.045 121.660 120.400 0.358 0.000 2.639 243 K HA 0.465 4.840 4.320 0.092 0.000 0.279 243 K C -2.088 174.580 176.600 0.114 0.000 0.976 243 K CA -0.577 55.798 56.287 0.147 0.000 0.861 243 K CB 1.824 34.459 32.500 0.224 0.000 1.436 243 K HN 0.781 nan 8.250 nan 0.000 0.400 244 W N 0.814 122.020 121.300 -0.157 0.000 3.074 244 W HA 0.824 5.541 4.660 0.094 0.000 0.332 244 W C -2.014 174.363 176.519 -0.237 0.000 1.253 244 W CA -1.046 56.090 57.345 -0.348 0.000 1.180 244 W CB 1.235 30.140 29.460 -0.925 0.000 1.445 244 W HN 0.736 nan 8.180 nan 0.000 0.573 245 A N 1.667 124.761 122.820 0.456 0.000 2.549 245 A HA 0.785 5.161 4.320 0.092 0.000 0.297 245 A C -0.861 177.057 177.584 0.557 0.000 1.061 245 A CA -0.397 51.935 52.037 0.492 0.000 0.690 245 A CB 1.677 20.814 19.000 0.229 0.000 1.287 245 A HN 0.999 nan 8.150 nan 0.000 0.402 246 S N -0.371 115.602 115.700 0.455 0.000 2.667 246 S HA 0.909 5.434 4.470 0.092 0.000 0.292 246 S C -0.609 173.980 174.600 -0.018 0.000 1.126 246 S CA -0.233 58.071 58.200 0.173 0.000 0.881 246 S CB 1.424 64.562 63.200 -0.102 0.000 1.132 246 S HN 2.090 nan 8.310 nan 0.000 0.492 247 V N -1.744 117.945 119.914 -0.374 0.000 2.891 247 V HA 0.658 4.833 4.120 0.092 0.000 0.304 247 V C -0.575 175.227 176.094 -0.487 0.000 1.171 247 V CA -0.966 61.055 62.300 -0.464 0.000 0.943 247 V CB 1.100 32.462 31.823 -0.768 0.000 1.037 247 V HN 0.794 nan 8.190 nan 0.000 0.427 248 V N 4.150 123.856 119.914 -0.347 0.000 2.508 248 V HA 0.464 4.639 4.120 0.092 0.000 0.281 248 V C 0.100 175.951 176.094 -0.405 0.000 1.041 248 V CA 0.264 62.374 62.300 -0.316 0.000 1.016 248 V CB 1.355 33.060 31.823 -0.197 0.000 0.984 248 V HN 0.758 nan 8.190 nan 0.000 0.478 249 V N 8.081 127.736 119.914 -0.433 0.000 2.789 249 V HA 0.489 4.664 4.120 0.092 0.000 0.311 249 V C -2.233 173.720 176.094 -0.236 0.000 1.073 249 V CA -1.820 60.196 62.300 -0.473 0.000 0.921 249 V CB 2.955 34.309 31.823 -0.782 0.000 1.009 249 V HN 0.738 nan 8.190 nan 0.000 0.426 250 P HA 0.075 nan 4.420 nan 0.000 0.269 250 P C -0.342 176.948 177.300 -0.016 0.000 1.209 250 P CA -0.224 62.856 63.100 -0.033 0.000 0.776 250 P CB 0.883 32.600 31.700 0.028 0.000 0.876 251 L N 2.840 124.057 121.223 -0.009 0.000 2.492 251 L HA 0.254 4.650 4.340 0.092 0.000 0.280 251 L C 1.480 178.385 176.870 0.059 0.000 1.240 251 L CA 1.580 56.433 54.840 0.022 0.000 0.831 251 L CB -1.115 40.959 42.059 0.025 0.000 1.100 251 L HN 0.814 nan 8.230 nan 0.000 0.505 252 G N 2.391 111.244 108.800 0.089 0.000 2.356 252 G HA2 -0.278 3.737 3.960 0.092 0.000 0.296 252 G HA3 -0.278 3.737 3.960 0.092 0.000 0.296 252 G C 0.648 175.614 174.900 0.109 0.000 1.022 252 G CA 0.783 45.942 45.100 0.099 0.000 0.961 252 G HN 0.657 nan 8.290 nan 0.000 0.510 253 K N -1.519 118.964 120.400 0.138 0.000 2.600 253 K HA 0.104 4.479 4.320 0.092 0.000 0.210 253 K C 1.687 178.440 176.600 0.256 0.000 1.650 253 K CA 0.641 57.032 56.287 0.174 0.000 1.024 253 K CB 0.178 32.792 32.500 0.190 0.000 1.370 253 K HN 0.327 nan 8.250 nan 0.000 0.619 254 E N 2.004 122.331 120.200 0.213 0.000 2.164 254 E HA -0.235 4.170 4.350 0.092 0.000 0.206 254 E C 1.511 178.321 176.600 0.351 0.000 1.032 254 E CA 1.799 58.326 56.400 0.211 0.000 0.832 254 E CB -0.192 29.615 29.700 0.178 0.000 0.742 254 E HN 0.338 nan 8.360 nan 0.000 0.460 255 Q N -0.064 119.940 119.800 0.341 0.000 2.488 255 Q HA -0.021 4.374 4.340 0.092 0.000 0.211 255 Q C 1.239 177.371 176.000 0.221 0.000 0.967 255 Q CA 0.446 56.429 55.803 0.301 0.000 0.926 255 Q CB 0.070 28.945 28.738 0.228 0.000 0.992 255 Q HN 0.258 nan 8.270 nan 0.000 0.506 256 N N -0.247 118.566 118.700 0.188 0.000 2.207 256 N HA -0.061 4.734 4.740 0.092 0.000 0.182 256 N C -0.298 175.202 175.510 -0.016 0.000 1.020 256 N CA 0.757 53.823 53.050 0.026 0.000 0.858 256 N CB 0.029 38.440 38.487 -0.126 0.000 0.991 256 N HN 0.191 nan 8.380 nan 0.000 0.427 257 Y N 0.149 120.516 120.300 0.112 0.000 2.411 257 Y HA 0.240 4.846 4.550 0.092 0.000 0.333 257 Y C 1.190 177.294 175.900 0.341 0.000 1.186 257 Y CA -0.212 57.984 58.100 0.160 0.000 1.381 257 Y CB 0.735 39.184 38.460 -0.018 0.000 1.273 257 Y HN -0.220 nan 8.280 nan 0.000 0.546 258 T N 2.343 117.229 114.554 0.553 0.000 2.876 258 T HA 0.485 4.891 4.350 0.092 0.000 0.289 258 T C -1.166 173.774 174.700 0.400 0.000 1.014 258 T CA -0.730 61.652 62.100 0.469 0.000 0.986 258 T CB 0.831 69.840 68.868 0.236 0.000 1.021 258 T HN 0.865 nan 8.240 nan 0.000 0.458 259 c N 5.440 124.052 118.600 0.019 0.000 2.376 259 c HA 0.837 5.462 4.570 0.092 0.000 0.335 259 c C -0.206 173.727 174.090 -0.262 0.000 1.229 259 c CA -0.569 55.435 56.329 -0.541 0.000 1.867 259 c CB -0.047 41.693 42.510 -1.283 0.000 2.319 259 c HN 1.045 nan 8.230 nan 0.000 0.515 260 R N 3.757 124.118 120.500 -0.232 0.000 2.803 260 R HA 0.770 5.165 4.340 0.092 0.000 0.276 260 R C -1.621 174.541 176.300 -0.230 0.000 0.978 260 R CA -0.722 55.258 56.100 -0.200 0.000 0.939 260 R CB 2.134 32.369 30.300 -0.108 0.000 1.179 260 R HN 0.563 nan 8.270 nan 0.000 0.472 261 V N 3.064 122.769 119.914 -0.348 0.000 2.443 261 V HA 0.317 4.492 4.120 0.092 0.000 0.293 261 V C -1.304 174.560 176.094 -0.384 0.000 1.021 261 V CA -0.901 61.245 62.300 -0.256 0.000 0.848 261 V CB 1.082 32.795 31.823 -0.184 0.000 0.998 261 V HN 0.592 nan 8.190 nan 0.000 0.424 262 Y N 3.936 124.183 120.300 -0.089 0.000 2.341 262 Y HA 0.732 5.337 4.550 0.092 0.000 0.340 262 Y C 0.168 176.048 175.900 -0.033 0.000 0.997 262 Y CA -0.249 57.817 58.100 -0.057 0.000 1.149 262 Y CB 1.152 39.572 38.460 -0.067 0.000 1.171 262 Y HN 0.802 nan 8.280 nan 0.000 0.494 263 H N 0.479 119.523 119.070 -0.043 0.000 3.046 263 H HA 0.226 4.837 4.556 0.092 0.000 0.361 263 H C 0.358 175.665 175.328 -0.034 0.000 1.235 263 H CA -0.798 55.201 56.048 -0.081 0.000 1.146 263 H CB 1.523 31.197 29.762 -0.147 0.000 1.859 263 H HN 0.681 nan 8.280 nan 0.000 0.548 264 E N 1.376 121.249 120.200 -0.544 0.000 2.358 264 E HA 0.011 4.416 4.350 0.092 0.000 0.195 264 E C 1.402 177.936 176.600 -0.109 0.000 1.010 264 E CA 0.797 57.033 56.400 -0.274 0.000 0.856 264 E CB 0.102 29.629 29.700 -0.288 0.000 0.795 264 E HN 0.667 nan 8.360 nan 0.000 0.504 265 G N 1.369 110.192 108.800 0.039 0.000 2.443 265 G HA2 -0.059 3.956 3.960 0.092 0.000 0.219 265 G HA3 -0.059 3.956 3.960 0.092 0.000 0.219 265 G C 0.676 175.677 174.900 0.168 0.000 1.131 265 G CA 0.084 45.333 45.100 0.249 0.000 0.775 265 G HN 0.064 nan 8.290 nan 0.000 0.547 266 L N 1.441 122.756 121.223 0.154 0.000 2.426 266 L HA 0.231 4.626 4.340 0.092 0.000 0.271 266 L C -0.796 176.096 176.870 0.037 0.000 1.169 266 L CA -1.939 52.944 54.840 0.072 0.000 0.836 266 L CB 1.019 43.096 42.059 0.032 0.000 1.112 266 L HN 0.032 nan 8.230 nan 0.000 0.465 267 P HA 0.058 nan 4.420 nan 0.000 0.245 267 P C -0.523 176.780 177.300 0.005 0.000 1.203 267 P CA 0.438 63.548 63.100 0.017 0.000 0.792 267 P CB 0.950 32.662 31.700 0.019 0.000 0.997 268 E N 0.282 120.477 120.200 -0.007 0.000 2.378 268 E HA 0.303 4.709 4.350 0.092 0.000 0.283 268 E C -2.944 173.612 176.600 -0.072 0.000 0.979 268 E CA -2.143 54.240 56.400 -0.028 0.000 0.795 268 E CB 1.401 31.088 29.700 -0.023 0.000 1.221 268 E HN -0.038 nan 8.360 nan 0.000 0.428 269 P HA 0.033 nan 4.420 nan 0.000 0.269 269 P C -0.439 176.713 177.300 -0.247 0.000 1.209 269 P CA -0.055 62.862 63.100 -0.304 0.000 0.776 269 P CB 0.769 32.111 31.700 -0.598 0.000 0.876 270 L N 2.422 123.496 121.223 -0.249 0.000 2.397 270 L HA 0.243 4.639 4.340 0.092 0.000 0.271 270 L C 0.723 177.489 176.870 -0.173 0.000 1.148 270 L CA 0.497 55.242 54.840 -0.158 0.000 0.825 270 L CB 0.300 42.290 42.059 -0.115 0.000 1.117 270 L HN 0.400 nan 8.230 nan 0.000 0.456 271 T N 4.651 119.148 114.554 -0.094 0.000 2.965 271 T HA 0.633 5.038 4.350 0.092 0.000 0.306 271 T C -0.835 173.859 174.700 -0.010 0.000 0.991 271 T CA -0.525 61.538 62.100 -0.062 0.000 1.001 271 T CB 1.184 70.029 68.868 -0.038 0.000 0.984 271 T HN 0.302 nan 8.240 nan 0.000 0.446 272 L N 0.603 121.830 121.223 0.007 0.000 2.479 272 L HA 0.861 5.257 4.340 0.092 0.000 0.255 272 L C -0.559 176.397 176.870 0.144 0.000 1.026 272 L CA -1.208 53.673 54.840 0.067 0.000 0.842 272 L CB 1.436 43.539 42.059 0.074 0.000 1.444 272 L HN 0.421 nan 8.230 nan 0.000 0.409 273 R N -0.465 120.160 120.500 0.209 0.000 2.947 273 R HA 0.506 4.902 4.340 0.092 0.000 0.253 273 R C -1.380 175.150 176.300 0.383 0.000 1.208 273 R CA -0.766 55.540 56.100 0.343 0.000 1.012 273 R CB 1.880 32.352 30.300 0.287 0.000 1.267 273 R HN 0.799 nan 8.270 nan 0.000 0.473 274 W N 0.000 121.450 121.300 0.250 0.000 2.388 274 W HA 0.000 4.715 4.660 0.092 0.000 0.303 274 W CA 0.000 57.472 57.345 0.211 0.000 1.226 274 W CB 0.000 29.601 29.460 0.235 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535