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 2f74_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 LRWEP 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 0.000 176.978 177.300 -0.537 0.000 1.155 2 P CA 0.000 62.888 63.100 -0.354 0.000 0.800 2 P CB 0.000 31.609 31.700 -0.152 0.000 0.726 3 H N 0.235 119.267 119.070 -0.062 0.000 2.864 3 H HA 0.885 5.430 4.556 -0.018 0.000 0.354 3 H C -0.035 175.251 175.328 -0.070 0.000 1.208 3 H CA -0.396 55.592 56.048 -0.099 0.000 1.191 3 H CB 2.319 31.953 29.762 -0.213 0.000 1.889 3 H HN 0.630 nan 8.280 nan 0.000 0.574 4 S N 0.299 116.046 115.700 0.078 0.000 2.565 4 S HA 0.527 4.987 4.470 -0.017 0.000 0.274 4 S C -1.145 173.488 174.600 0.054 0.000 1.144 4 S CA -0.945 57.290 58.200 0.058 0.000 0.849 4 S CB 2.097 65.328 63.200 0.052 0.000 1.103 4 S HN 0.599 nan 8.310 nan 0.000 0.455 5 M N 1.977 121.629 119.600 0.087 0.000 2.518 5 M HA 0.737 5.207 4.480 -0.017 0.000 0.300 5 M C -1.605 174.781 176.300 0.142 0.000 1.175 5 M CA -0.382 54.984 55.300 0.111 0.000 0.890 5 M CB 1.772 34.473 32.600 0.168 0.000 1.710 5 M HN 0.837 nan 8.290 nan 0.000 0.453 6 R N 2.823 123.379 120.500 0.092 0.000 2.604 6 R HA 0.416 4.746 4.340 -0.017 0.000 0.270 6 R C -2.247 174.061 176.300 0.012 0.000 1.052 6 R CA -0.604 55.562 56.100 0.111 0.000 0.902 6 R CB 1.862 32.107 30.300 -0.092 0.000 1.233 6 R HN 0.738 nan 8.270 nan 0.000 0.455 7 Y N 1.761 122.234 120.300 0.287 0.000 2.350 7 Y HA 0.489 5.026 4.550 -0.022 0.000 0.338 7 Y C -0.384 175.793 175.900 0.462 0.000 0.961 7 Y CA -0.629 57.626 58.100 0.259 0.000 1.100 7 Y CB 1.615 40.180 38.460 0.175 0.000 1.179 7 Y HN 0.313 nan 8.280 nan 0.000 0.454 8 F N 2.760 122.867 119.950 0.261 0.000 2.375 8 F HA 0.418 4.932 4.527 -0.023 0.000 0.361 8 F C 0.019 175.883 175.800 0.105 0.000 1.117 8 F CA -1.624 56.493 58.000 0.195 0.000 1.037 8 F CB 1.278 40.447 39.000 0.280 0.000 1.192 8 F HN 0.455 nan 8.300 nan 0.000 0.452 9 E N 1.707 122.025 120.200 0.197 0.000 2.199 9 E HA 0.642 4.981 4.350 -0.017 0.000 0.269 9 E C -0.848 175.722 176.600 -0.050 0.000 0.899 9 E CA -0.652 55.753 56.400 0.008 0.000 0.772 9 E CB 2.241 32.004 29.700 0.105 0.000 1.155 9 E HN 0.415 nan 8.360 nan 0.000 0.408 10 T N 0.765 115.178 114.554 -0.234 0.000 2.909 10 T HA 0.738 5.078 4.350 -0.017 0.000 0.299 10 T C -1.175 173.410 174.700 -0.193 0.000 1.073 10 T CA -0.848 61.183 62.100 -0.115 0.000 0.999 10 T CB 1.717 70.544 68.868 -0.068 0.000 1.098 10 T HN 0.484 nan 8.240 nan 0.000 0.477 11 A N 1.723 124.558 122.820 0.024 0.000 2.459 11 A HA 0.753 5.063 4.320 -0.017 0.000 0.296 11 A C -1.262 176.428 177.584 0.175 0.000 1.039 11 A CA -0.697 51.412 52.037 0.121 0.000 0.698 11 A CB 1.382 20.531 19.000 0.249 0.000 1.261 11 A HN 0.689 nan 8.150 nan 0.000 0.405 12 V N 2.419 122.408 119.914 0.125 0.000 2.444 12 V HA 0.571 4.680 4.120 -0.017 0.000 0.294 12 V C 0.512 176.662 176.094 0.093 0.000 1.022 12 V CA -0.378 61.982 62.300 0.100 0.000 0.850 12 V CB 1.589 33.439 31.823 0.044 0.000 0.992 12 V HN 1.105 nan 8.190 nan 0.000 0.426 13 S N 6.309 122.070 115.700 0.102 0.000 2.545 13 S HA 0.587 5.047 4.470 -0.017 0.000 0.275 13 S C -0.164 174.450 174.600 0.022 0.000 1.299 13 S CA -0.838 57.415 58.200 0.088 0.000 1.048 13 S CB 0.921 64.203 63.200 0.137 0.000 0.938 13 S HN 0.661 nan 8.310 nan 0.000 0.496 14 R N 2.163 122.676 120.500 0.022 0.000 2.604 14 R HA 0.529 4.858 4.340 -0.017 0.000 0.287 14 R C -2.936 173.362 176.300 -0.004 0.000 0.970 14 R CA -2.354 53.744 56.100 -0.004 0.000 0.946 14 R CB 0.573 30.876 30.300 0.005 0.000 1.127 14 R HN 0.478 nan 8.270 nan 0.000 0.473 15 P HA 0.176 nan 4.420 nan 0.000 0.286 15 P C 0.638 177.937 177.300 -0.002 0.000 1.269 15 P CA 0.283 63.377 63.100 -0.009 0.000 0.787 15 P CB 1.240 32.927 31.700 -0.021 0.000 0.920 16 G N 3.613 112.416 108.800 0.005 0.000 4.933 16 G HA2 -0.266 3.684 3.960 -0.017 0.000 0.285 16 G HA3 -0.266 3.684 3.960 -0.017 0.000 0.285 16 G C -0.163 174.742 174.900 0.008 0.000 1.596 16 G CA -0.017 45.086 45.100 0.005 0.000 1.081 16 G HN 0.623 nan 8.290 nan 0.000 0.710 17 L N 0.056 121.284 121.223 0.007 0.000 2.694 17 L HA 0.493 4.822 4.340 -0.017 0.000 0.287 17 L C 0.955 177.835 176.870 0.017 0.000 1.249 17 L CA 0.174 55.020 54.840 0.010 0.000 1.177 17 L CB 0.082 42.146 42.059 0.008 0.000 1.435 17 L HN 0.141 nan 8.230 nan 0.000 0.440 18 E N 1.486 121.697 120.200 0.018 0.000 2.461 18 E HA -0.007 4.332 4.350 -0.017 0.000 0.196 18 E C 0.021 176.641 176.600 0.032 0.000 1.129 18 E CA 0.295 56.709 56.400 0.024 0.000 0.902 18 E CB -0.066 29.645 29.700 0.018 0.000 0.963 18 E HN 0.597 nan 8.360 nan 0.000 0.503 19 E N 1.359 121.580 120.200 0.035 0.000 2.152 19 E HA 0.215 4.555 4.350 -0.017 0.000 0.285 19 E C -2.256 174.380 176.600 0.060 0.000 1.043 19 E CA -2.687 53.743 56.400 0.049 0.000 0.839 19 E CB 0.625 30.353 29.700 0.045 0.000 1.069 19 E HN -0.008 nan 8.360 nan 0.000 0.399 20 P HA 0.068 nan 4.420 nan 0.000 0.269 20 P C 0.029 177.395 177.300 0.110 0.000 1.209 20 P CA -0.190 62.970 63.100 0.101 0.000 0.776 20 P CB 0.591 32.378 31.700 0.146 0.000 0.876 21 R N 2.530 123.085 120.500 0.092 0.000 2.489 21 R HA 0.148 4.477 4.340 -0.017 0.000 0.287 21 R C -1.053 175.329 176.300 0.136 0.000 1.053 21 R CA -0.019 56.136 56.100 0.091 0.000 1.036 21 R CB -0.137 30.187 30.300 0.040 0.000 0.966 21 R HN 0.497 nan 8.270 nan 0.000 0.432 22 Y N 5.522 125.834 120.300 0.021 0.000 2.376 22 Y HA 0.522 5.054 4.550 -0.031 0.000 0.340 22 Y C -1.264 174.650 175.900 0.025 0.000 0.965 22 Y CA -0.955 57.127 58.100 -0.030 0.000 1.078 22 Y CB 1.110 39.538 38.460 -0.054 0.000 1.193 22 Y HN 0.483 nan 8.280 nan 0.000 0.452 23 I N 4.986 125.113 120.570 -0.739 0.000 2.533 23 I HA 0.447 4.607 4.170 -0.017 0.000 0.290 23 I C -0.858 174.813 176.117 -0.743 0.000 1.056 23 I CA -0.761 60.223 61.300 -0.527 0.000 1.057 23 I CB 2.204 40.062 38.000 -0.238 0.000 1.240 23 I HN 0.595 nan 8.210 nan 0.000 0.423 24 S N 4.949 120.376 115.700 -0.455 0.000 2.538 24 S HA 0.830 5.290 4.470 -0.017 0.000 0.288 24 S C -1.268 173.344 174.600 0.020 0.000 1.108 24 S CA -0.438 57.643 58.200 -0.198 0.000 0.971 24 S CB 1.685 64.828 63.200 -0.095 0.000 1.041 24 S HN 0.318 nan 8.310 nan 0.000 0.483 25 V N 3.064 123.014 119.914 0.059 0.000 2.638 25 V HA 0.749 4.859 4.120 -0.017 0.000 0.306 25 V C 0.560 176.454 176.094 -0.334 0.000 1.052 25 V CA -0.620 61.598 62.300 -0.136 0.000 0.885 25 V CB 1.760 33.438 31.823 -0.241 0.000 0.999 25 V HN 1.006 nan 8.190 nan 0.000 0.424 26 G N 2.697 111.099 108.800 -0.662 0.000 2.372 26 G HA2 0.644 4.593 3.960 -0.017 0.000 0.323 26 G HA3 0.644 4.593 3.960 -0.017 0.000 0.323 26 G C -1.469 172.907 174.900 -0.874 0.000 1.152 26 G CA -0.288 44.166 45.100 -1.077 0.000 0.906 26 G HN 0.486 nan 8.290 nan 0.000 0.460 27 Y N 0.950 121.129 120.300 -0.201 0.000 2.387 27 Y HA 0.550 5.089 4.550 -0.018 0.000 0.336 27 Y C 0.146 176.127 175.900 0.135 0.000 1.067 27 Y CA -0.837 57.292 58.100 0.050 0.000 1.114 27 Y CB 2.608 40.943 38.460 -0.208 0.000 1.208 27 Y HN 0.300 nan 8.280 nan 0.000 0.458 28 V N 3.024 123.086 119.914 0.246 0.000 2.487 28 V HA 0.214 4.324 4.120 -0.017 0.000 0.298 28 V C -0.914 175.227 176.094 0.078 0.000 1.028 28 V CA -1.146 61.148 62.300 -0.010 0.000 0.860 28 V CB 1.448 33.094 31.823 -0.296 0.000 0.991 28 V HN 0.869 nan 8.190 nan 0.000 0.427 29 D N 5.017 125.445 120.400 0.047 0.000 2.740 29 D HA -0.193 4.436 4.640 -0.017 0.000 0.231 29 D C 0.902 177.261 176.300 0.099 0.000 1.194 29 D CA 1.026 55.065 54.000 0.066 0.000 0.673 29 D CB -0.764 40.068 40.800 0.053 0.000 0.995 29 D HN 0.818 nan 8.370 nan 0.000 0.411 30 N N -1.233 117.511 118.700 0.073 0.000 2.661 30 N HA -0.258 4.471 4.740 -0.017 0.000 0.249 30 N C -0.311 175.346 175.510 0.245 0.000 1.142 30 N CA 1.179 54.259 53.050 0.049 0.000 0.727 30 N CB -0.438 38.034 38.487 -0.025 0.000 1.099 30 N HN 0.576 nan 8.380 nan 0.000 0.558 31 K N 1.308 121.919 120.400 0.351 0.000 2.265 31 K HA 0.205 4.515 4.320 -0.017 0.000 0.267 31 K C 0.186 177.028 176.600 0.403 0.000 0.994 31 K CA -0.449 56.081 56.287 0.405 0.000 0.860 31 K CB 1.726 34.456 32.500 0.385 0.000 1.099 31 K HN 0.126 nan 8.250 nan 0.000 0.448 32 E N 3.076 123.442 120.200 0.276 0.000 2.498 32 E HA -0.091 4.248 4.350 -0.017 0.000 0.252 32 E C -0.049 176.558 176.600 0.011 0.000 1.025 32 E CA 0.142 56.497 56.400 -0.076 0.000 0.938 32 E CB 0.204 29.843 29.700 -0.102 0.000 0.947 32 E HN 0.535 nan 8.360 nan 0.000 0.478 33 F N 4.194 123.996 119.950 -0.246 0.000 2.752 33 F HA 0.247 4.768 4.527 -0.009 0.000 0.310 33 F C -0.322 175.318 175.800 -0.267 0.000 1.097 33 F CA -0.224 57.582 58.000 -0.323 0.000 1.238 33 F CB 0.306 39.109 39.000 -0.327 0.000 1.061 33 F HN 0.136 nan 8.300 nan 0.000 0.591 34 V N -0.624 118.759 119.914 -0.885 0.000 3.188 34 V HA 0.769 4.879 4.120 -0.017 0.000 0.305 34 V C -1.124 174.841 176.094 -0.214 0.000 1.232 34 V CA -1.191 60.834 62.300 -0.457 0.000 1.043 34 V CB 1.903 33.423 31.823 -0.505 0.000 1.068 34 V HN 0.433 nan 8.190 nan 0.000 0.439 35 R N 1.155 121.726 120.500 0.118 0.000 2.629 35 R HA 0.721 5.050 4.340 -0.017 0.000 0.266 35 R C -2.600 173.788 176.300 0.147 0.000 1.051 35 R CA -0.500 55.663 56.100 0.105 0.000 0.895 35 R CB 2.263 32.529 30.300 -0.056 0.000 1.246 35 R HN 0.973 nan 8.270 nan 0.000 0.459 36 F N 2.968 122.772 119.950 -0.243 0.000 2.557 36 F HA 0.476 4.990 4.527 -0.021 0.000 0.316 36 F C -1.632 173.991 175.800 -0.294 0.000 1.141 36 F CA -0.622 57.126 58.000 -0.421 0.000 0.922 36 F CB 2.013 40.455 39.000 -0.930 0.000 1.194 36 F HN 0.454 nan 8.300 nan 0.000 0.443 37 D N 3.124 123.179 120.400 -0.576 0.000 2.575 37 D HA 0.164 4.793 4.640 -0.017 0.000 0.250 37 D C 0.572 176.634 176.300 -0.396 0.000 1.279 37 D CA 0.149 53.972 54.000 -0.295 0.000 0.925 37 D CB 2.164 42.834 40.800 -0.217 0.000 1.261 37 D HN 0.588 nan 8.370 nan 0.000 0.567 38 S N 2.631 118.295 115.700 -0.060 0.000 2.382 38 S HA -0.204 4.255 4.470 -0.017 0.000 0.228 38 S C 1.314 175.881 174.600 -0.054 0.000 1.027 38 S CA 1.212 59.431 58.200 0.032 0.000 0.991 38 S CB -0.086 63.287 63.200 0.288 0.000 0.823 38 S HN 0.436 nan 8.310 nan 0.000 0.469 39 D N 2.312 122.684 120.400 -0.047 0.000 2.309 39 D HA 0.253 4.882 4.640 -0.017 0.000 0.212 39 D C 0.913 177.162 176.300 -0.085 0.000 0.968 39 D CA 0.884 54.855 54.000 -0.050 0.000 0.882 39 D CB -0.300 40.474 40.800 -0.043 0.000 0.918 39 D HN 0.687 nan 8.370 nan 0.000 0.503 40 A N 0.462 123.198 122.820 -0.140 0.000 2.466 40 A HA -0.020 4.290 4.320 -0.017 0.000 0.238 40 A C 1.539 179.046 177.584 -0.128 0.000 1.074 40 A CA -0.163 51.784 52.037 -0.150 0.000 0.774 40 A CB 0.428 19.298 19.000 -0.217 0.000 1.015 40 A HN 0.123 nan 8.150 nan 0.000 0.498 41 E N 0.709 120.846 120.200 -0.105 0.000 2.038 41 E HA -0.199 4.141 4.350 -0.017 0.000 0.195 41 E C 0.347 176.896 176.600 -0.086 0.000 1.000 41 E CA 1.526 57.878 56.400 -0.080 0.000 0.803 41 E CB 0.022 29.682 29.700 -0.067 0.000 0.750 41 E HN 0.742 nan 8.360 nan 0.000 0.448 42 N N 0.834 119.469 118.700 -0.107 0.000 2.621 42 N HA 0.203 4.933 4.740 -0.017 0.000 0.237 42 N C -2.710 172.694 175.510 -0.177 0.000 0.997 42 N CA -1.501 51.484 53.050 -0.108 0.000 0.918 42 N CB 1.382 39.819 38.487 -0.084 0.000 1.122 42 N HN -0.176 nan 8.380 nan 0.000 0.510 43 P HA 0.078 nan 4.420 nan 0.000 0.265 43 P C -1.051 176.056 177.300 -0.323 0.000 1.193 43 P CA 0.325 63.156 63.100 -0.448 0.000 0.765 43 P CB 0.482 31.939 31.700 -0.404 0.000 0.823 44 R N 2.343 122.569 120.500 -0.456 0.000 2.907 44 R HA 0.178 4.507 4.340 -0.017 0.000 0.246 44 R C -1.495 174.829 176.300 0.041 0.000 1.082 44 R CA -0.681 55.400 56.100 -0.032 0.000 1.003 44 R CB 0.082 30.373 30.300 -0.015 0.000 1.261 44 R HN 0.144 nan 8.270 nan 0.000 0.474 45 Y N 2.424 122.942 120.300 0.364 0.000 2.712 45 Y HA 0.072 4.623 4.550 0.000 0.000 0.333 45 Y C 0.482 176.477 175.900 0.158 0.000 1.225 45 Y CA 1.056 59.366 58.100 0.350 0.000 1.499 45 Y CB 0.693 39.410 38.460 0.429 0.000 1.288 45 Y HN 0.441 nan 8.280 nan 0.000 0.575 46 E N 4.996 125.307 120.200 0.183 0.000 2.336 46 E HA 0.395 4.735 4.350 -0.017 0.000 0.267 46 E C -2.792 173.703 176.600 -0.174 0.000 0.906 46 E CA -2.476 53.772 56.400 -0.254 0.000 0.781 46 E CB 1.756 31.327 29.700 -0.215 0.000 1.261 46 E HN 0.260 nan 8.360 nan 0.000 0.436 47 P HA 0.234 nan 4.420 nan 0.000 0.280 47 P C -0.192 177.016 177.300 -0.152 0.000 1.244 47 P CA -0.310 62.733 63.100 -0.095 0.000 0.784 47 P CB 0.781 32.406 31.700 -0.126 0.000 0.913 48 R N 1.255 121.656 120.500 -0.165 0.000 2.549 48 R HA 0.544 4.874 4.340 -0.017 0.000 0.344 48 R C -0.139 176.057 176.300 -0.172 0.000 0.979 48 R CA -0.106 55.896 56.100 -0.163 0.000 1.140 48 R CB 1.070 31.272 30.300 -0.163 0.000 1.377 48 R HN 0.501 nan 8.270 nan 0.000 0.541 49 A N 0.872 123.524 122.820 -0.280 0.000 2.539 49 A HA 0.550 4.859 4.320 -0.017 0.000 0.296 49 A C -2.354 175.013 177.584 -0.363 0.000 1.073 49 A CA -1.199 50.656 52.037 -0.303 0.000 0.700 49 A CB 1.738 20.515 19.000 -0.373 0.000 1.296 49 A HN -0.187 nan 8.150 nan 0.000 0.405 50 P HA -0.108 nan 4.420 nan 0.000 0.220 50 P C 1.310 178.620 177.300 0.017 0.000 1.148 50 P CA 1.309 64.381 63.100 -0.046 0.000 0.803 50 P CB -0.059 31.665 31.700 0.040 0.000 0.782 51 W N -2.244 119.101 121.300 0.076 0.000 2.699 51 W HA 0.082 4.734 4.660 -0.013 0.000 0.249 51 W C 0.908 177.499 176.519 0.121 0.000 1.280 51 W CA 0.246 57.640 57.345 0.082 0.000 1.345 51 W CB -1.307 28.190 29.460 0.061 0.000 1.128 51 W HN -0.100 nan 8.180 nan 0.000 0.642 52 M N 1.503 121.008 119.600 -0.158 0.000 2.447 52 M HA -0.029 4.440 4.480 -0.017 0.000 0.264 52 M C 1.709 178.143 176.300 0.224 0.000 1.095 52 M CA 0.964 56.271 55.300 0.011 0.000 1.125 52 M CB -0.915 31.614 32.600 -0.118 0.000 1.389 52 M HN 0.107 nan 8.290 nan 0.000 0.459 53 E N 0.597 120.889 120.200 0.154 0.000 2.187 53 E HA -0.268 4.071 4.350 -0.017 0.000 0.199 53 E C 1.719 178.458 176.600 0.231 0.000 1.004 53 E CA 1.577 58.080 56.400 0.172 0.000 0.813 53 E CB -0.171 29.575 29.700 0.076 0.000 0.736 53 E HN 0.656 nan 8.360 nan 0.000 0.468 54 Q N 0.771 120.692 119.800 0.202 0.000 2.369 54 Q HA -0.011 4.318 4.340 -0.017 0.000 0.206 54 Q C 0.186 176.286 176.000 0.167 0.000 0.963 54 Q CA 0.576 56.481 55.803 0.169 0.000 0.894 54 Q CB 0.071 28.895 28.738 0.143 0.000 0.965 54 Q HN 0.063 nan 8.270 nan 0.000 0.475 55 E N 1.898 122.196 120.200 0.164 0.000 2.417 55 E HA 0.102 4.442 4.350 -0.017 0.000 0.261 55 E C 0.540 177.274 176.600 0.223 0.000 1.000 55 E CA 0.501 56.916 56.400 0.025 0.000 0.919 55 E CB 0.477 29.862 29.700 -0.524 0.000 0.955 55 E HN 0.354 nan 8.360 nan 0.000 0.455 56 G N 3.843 112.755 108.800 0.186 0.000 2.647 56 G HA2 0.065 4.014 3.960 -0.017 0.000 0.271 56 G HA3 0.065 4.014 3.960 -0.017 0.000 0.271 56 G C -1.521 173.596 174.900 0.362 0.000 1.300 56 G CA -0.735 44.510 45.100 0.241 0.000 0.997 56 G HN 0.333 nan 8.290 nan 0.000 0.533 57 P HA 0.040 nan 4.420 nan 0.000 0.220 57 P C 1.407 178.888 177.300 0.302 0.000 1.152 57 P CA 0.984 64.297 63.100 0.355 0.000 0.812 57 P CB 0.227 32.058 31.700 0.218 0.000 0.792 58 E N -1.360 118.972 120.200 0.220 0.000 2.204 58 E HA -0.219 4.121 4.350 -0.017 0.000 0.195 58 E C 1.850 178.536 176.600 0.143 0.000 0.990 58 E CA 0.851 57.347 56.400 0.161 0.000 0.821 58 E CB -0.655 29.127 29.700 0.137 0.000 0.750 58 E HN 0.336 nan 8.360 nan 0.000 0.477 59 Y N -0.028 120.267 120.300 -0.008 0.000 2.200 59 Y HA -0.227 4.313 4.550 -0.016 0.000 0.290 59 Y C 1.554 177.303 175.900 -0.252 0.000 1.137 59 Y CA 1.546 59.531 58.100 -0.191 0.000 1.163 59 Y CB -0.268 37.998 38.460 -0.324 0.000 0.988 59 Y HN 0.018 nan 8.280 nan 0.000 0.518 60 W N 0.775 122.156 121.300 0.135 0.000 2.418 60 W HA -0.029 4.619 4.660 -0.020 0.000 0.292 60 W C 2.283 178.811 176.519 0.015 0.000 1.213 60 W CA 1.259 58.634 57.345 0.050 0.000 1.283 60 W CB -0.319 29.233 29.460 0.154 0.000 1.119 60 W HN 0.048 nan 8.180 nan 0.000 0.542 61 E N 0.341 120.676 120.200 0.224 0.000 2.031 61 E HA -0.206 4.134 4.350 -0.017 0.000 0.193 61 E C 2.201 178.831 176.600 0.050 0.000 0.994 61 E CA 1.282 57.764 56.400 0.136 0.000 0.800 61 E CB -0.305 29.462 29.700 0.110 0.000 0.752 61 E HN 0.166 nan 8.360 nan 0.000 0.447 62 R N 0.635 121.119 120.500 -0.028 0.000 2.094 62 R HA -0.186 4.144 4.340 -0.017 0.000 0.239 62 R C 2.289 178.502 176.300 -0.145 0.000 1.137 62 R CA 1.338 57.380 56.100 -0.097 0.000 0.943 62 R CB -0.189 30.018 30.300 -0.156 0.000 0.850 62 R HN 0.170 nan 8.270 nan 0.000 0.433 63 E N -0.282 119.762 120.200 -0.260 0.000 2.077 63 E HA -0.132 4.207 4.350 -0.017 0.000 0.193 63 E C 1.991 178.663 176.600 0.121 0.000 0.989 63 E CA 1.504 57.753 56.400 -0.252 0.000 0.800 63 E CB -0.310 29.054 29.700 -0.560 0.000 0.746 63 E HN 0.302 nan 8.360 nan 0.000 0.452 64 T N 1.660 116.333 114.554 0.197 0.000 2.867 64 T HA -0.113 4.227 4.350 -0.017 0.000 0.268 64 T C 1.753 176.495 174.700 0.071 0.000 1.057 64 T CA 0.856 63.103 62.100 0.245 0.000 1.136 64 T CB 0.023 69.060 68.868 0.282 0.000 0.874 64 T HN 0.127 nan 8.240 nan 0.000 0.466 65 Q N 0.777 120.592 119.800 0.026 0.000 2.172 65 Q HA 0.027 4.357 4.340 -0.017 0.000 0.200 65 Q C 2.321 178.277 176.000 -0.073 0.000 0.964 65 Q CA 0.927 56.719 55.803 -0.018 0.000 0.855 65 Q CB -0.135 28.596 28.738 -0.012 0.000 0.918 65 Q HN 0.501 nan 8.270 nan 0.000 0.444 66 K N 0.571 120.922 120.400 -0.082 0.000 2.063 66 K HA -0.130 4.179 4.320 -0.017 0.000 0.208 66 K C 2.115 178.606 176.600 -0.181 0.000 1.048 66 K CA 1.175 57.392 56.287 -0.116 0.000 0.928 66 K CB -0.127 32.294 32.500 -0.130 0.000 0.713 66 K HN 0.118 nan 8.250 nan 0.000 0.442 67 A N 1.986 124.655 122.820 -0.252 0.000 1.851 67 A HA -0.231 4.078 4.320 -0.017 0.000 0.216 67 A C 1.902 179.113 177.584 -0.621 0.000 1.195 67 A CA 1.769 53.432 52.037 -0.623 0.000 0.622 67 A CB -0.415 17.707 19.000 -1.464 0.000 0.831 67 A HN 0.218 nan 8.150 nan 0.000 0.444 68 K N -0.693 119.468 120.400 -0.398 0.000 2.103 68 K HA -0.123 4.187 4.320 -0.017 0.000 0.207 68 K C 2.087 178.578 176.600 -0.182 0.000 1.048 68 K CA 1.030 57.188 56.287 -0.216 0.000 0.930 68 K CB -0.501 31.965 32.500 -0.056 0.000 0.716 68 K HN 0.498 nan 8.250 nan 0.000 0.444 69 G N 1.536 110.242 108.800 -0.156 0.000 2.459 69 G HA2 -0.284 3.665 3.960 -0.017 0.000 0.217 69 G HA3 -0.284 3.665 3.960 -0.017 0.000 0.217 69 G C 1.445 176.291 174.900 -0.090 0.000 1.183 69 G CA 0.555 45.598 45.100 -0.095 0.000 0.776 69 G HN 0.193 nan 8.290 nan 0.000 0.552 70 Q N 0.144 119.822 119.800 -0.202 0.000 2.084 70 Q HA -0.096 4.233 4.340 -0.017 0.000 0.202 70 Q C 2.359 178.228 176.000 -0.218 0.000 0.978 70 Q CA 1.432 57.145 55.803 -0.150 0.000 0.844 70 Q CB -0.483 28.095 28.738 -0.266 0.000 0.898 70 Q HN 0.767 nan 8.270 nan 0.000 0.426 71 E N 0.348 120.157 120.200 -0.652 0.000 2.086 71 E HA -0.251 4.088 4.350 -0.017 0.000 0.200 71 E C 1.969 178.535 176.600 -0.056 0.000 1.012 71 E CA 1.232 57.309 56.400 -0.539 0.000 0.812 71 E CB 0.241 29.715 29.700 -0.378 0.000 0.743 71 E HN 0.199 nan 8.360 nan 0.000 0.453 72 Q N -0.404 119.393 119.800 -0.006 0.000 2.050 72 Q HA -0.186 4.144 4.340 -0.017 0.000 0.202 72 Q C 1.751 177.850 176.000 0.164 0.000 0.980 72 Q CA 1.590 57.433 55.803 0.068 0.000 0.840 72 Q CB -0.736 28.027 28.738 0.041 0.000 0.898 72 Q HN 0.551 nan 8.270 nan 0.000 0.424 73 W N -0.174 121.127 121.300 0.002 0.000 2.392 73 W HA -0.177 4.467 4.660 -0.025 0.000 0.279 73 W C 1.362 177.863 176.519 -0.030 0.000 1.225 73 W CA 0.862 58.198 57.345 -0.014 0.000 1.233 73 W CB -0.094 29.358 29.460 -0.012 0.000 1.122 73 W HN 0.053 nan 8.180 nan 0.000 0.561 74 F N -0.168 120.007 119.950 0.376 0.000 2.270 74 F HA 0.079 4.607 4.527 0.002 0.000 0.295 74 F C 2.710 178.575 175.800 0.108 0.000 1.087 74 F CA 1.549 59.740 58.000 0.319 0.000 1.365 74 F CB -0.950 38.244 39.000 0.324 0.000 1.056 74 F HN -0.311 nan 8.300 nan 0.000 0.506 75 R N 0.312 120.959 120.500 0.246 0.000 2.113 75 R HA -0.190 4.139 4.340 -0.017 0.000 0.244 75 R C 1.963 178.258 176.300 -0.007 0.000 1.142 75 R CA 2.202 58.364 56.100 0.103 0.000 0.953 75 R CB -0.629 29.712 30.300 0.068 0.000 0.860 75 R HN 0.175 nan 8.270 nan 0.000 0.438 76 V N -0.276 119.585 119.914 -0.087 0.000 2.407 76 V HA -0.129 3.980 4.120 -0.017 0.000 0.245 76 V C 2.282 178.189 176.094 -0.312 0.000 1.041 76 V CA 1.758 63.942 62.300 -0.193 0.000 1.040 76 V CB -0.049 31.636 31.823 -0.230 0.000 0.671 76 V HN 0.341 nan 8.190 nan 0.000 0.455 77 S N 0.307 115.733 115.700 -0.457 0.000 2.356 77 S HA -0.150 4.309 4.470 -0.017 0.000 0.223 77 S C 1.988 176.336 174.600 -0.419 0.000 1.032 77 S CA 1.196 59.038 58.200 -0.596 0.000 1.005 77 S CB -0.435 62.212 63.200 -0.921 0.000 0.867 77 S HN 0.306 nan 8.310 nan 0.000 0.449 78 L N 1.807 122.896 121.223 -0.224 0.000 2.085 78 L HA -0.202 4.128 4.340 -0.017 0.000 0.218 78 L C 2.334 179.112 176.870 -0.155 0.000 1.080 78 L CA 1.752 56.529 54.840 -0.106 0.000 0.776 78 L CB -1.164 40.939 42.059 0.072 0.000 0.891 78 L HN 0.289 nan 8.230 nan 0.000 0.437 79 R N -0.922 119.475 120.500 -0.173 0.000 2.078 79 R HA -0.140 4.190 4.340 -0.017 0.000 0.224 79 R C 1.920 178.024 176.300 -0.327 0.000 1.149 79 R CA 1.340 57.327 56.100 -0.188 0.000 0.916 79 R CB -0.371 29.832 30.300 -0.160 0.000 0.821 79 R HN 0.369 nan 8.270 nan 0.000 0.434 80 N N 0.811 119.259 118.700 -0.420 0.000 2.182 80 N HA -0.253 4.476 4.740 -0.017 0.000 0.200 80 N C 1.746 176.636 175.510 -1.034 0.000 0.989 80 N CA 1.589 54.225 53.050 -0.690 0.000 0.907 80 N CB -0.513 37.595 38.487 -0.632 0.000 1.048 80 N HN 0.211 nan 8.380 nan 0.000 0.494 81 L N -0.619 120.160 121.223 -0.739 0.000 2.007 81 L HA -0.091 4.239 4.340 -0.017 0.000 0.205 81 L C 2.106 178.780 176.870 -0.326 0.000 1.073 81 L CA 0.452 54.910 54.840 -0.637 0.000 0.744 81 L CB -0.554 40.981 42.059 -0.874 0.000 0.898 81 L HN 0.097 nan 8.230 nan 0.000 0.435 82 L N 0.527 121.598 121.223 -0.254 0.000 2.113 82 L HA -0.266 4.064 4.340 -0.017 0.000 0.221 82 L C 2.399 179.210 176.870 -0.099 0.000 1.084 82 L CA 2.310 57.076 54.840 -0.123 0.000 0.787 82 L CB -1.322 40.669 42.059 -0.112 0.000 0.893 82 L HN 0.310 nan 8.230 nan 0.000 0.440 83 G N -2.529 106.144 108.800 -0.211 0.000 2.404 83 G HA2 -0.284 3.665 3.960 -0.017 0.000 0.215 83 G HA3 -0.284 3.665 3.960 -0.017 0.000 0.215 83 G C 1.343 176.226 174.900 -0.029 0.000 1.174 83 G CA 0.814 45.826 45.100 -0.145 0.000 0.780 83 G HN 0.343 nan 8.290 nan 0.000 0.537 84 Y N 0.337 120.551 120.300 -0.143 0.000 2.030 84 Y HA -0.125 4.416 4.550 -0.015 0.000 0.274 84 Y C 2.577 178.301 175.900 -0.294 0.000 1.153 84 Y CA 0.574 58.523 58.100 -0.252 0.000 1.115 84 Y CB -1.403 36.848 38.460 -0.349 0.000 0.969 84 Y HN 0.286 nan 8.280 nan 0.000 0.488 85 Y N -0.159 120.213 120.300 0.120 0.000 2.616 85 Y HA -0.040 4.501 4.550 -0.016 0.000 0.296 85 Y C 0.829 176.750 175.900 0.034 0.000 1.154 85 Y CA 0.492 58.640 58.100 0.080 0.000 1.325 85 Y CB -0.936 37.587 38.460 0.106 0.000 1.007 85 Y HN 0.179 nan 8.280 nan 0.000 0.542 86 N N 1.582 120.348 118.700 0.109 0.000 2.667 86 N HA -0.218 4.512 4.740 -0.017 0.000 0.263 86 N C -1.091 174.459 175.510 0.066 0.000 1.038 86 N CA 0.589 53.677 53.050 0.064 0.000 0.749 86 N CB -0.609 37.906 38.487 0.046 0.000 0.892 86 N HN 0.498 nan 8.380 nan 0.000 0.546 87 Q N -0.821 119.005 119.800 0.044 0.000 2.378 87 Q HA 0.617 4.946 4.340 -0.017 0.000 0.276 87 Q C -0.401 175.616 176.000 0.029 0.000 1.083 87 Q CA -1.017 54.797 55.803 0.018 0.000 0.856 87 Q CB 1.216 29.903 28.738 -0.084 0.000 1.383 87 Q HN 0.166 nan 8.270 nan 0.000 0.458 88 S N 0.940 116.687 115.700 0.078 0.000 2.499 88 S HA 0.330 4.790 4.470 -0.017 0.000 0.275 88 S C -0.306 174.380 174.600 0.143 0.000 1.257 88 S CA -0.623 57.634 58.200 0.095 0.000 1.050 88 S CB 0.698 63.951 63.200 0.088 0.000 0.937 88 S HN 0.604 nan 8.310 nan 0.000 0.490 89 A N 3.208 126.078 122.820 0.085 0.000 2.770 89 A HA 0.498 4.808 4.320 -0.017 0.000 0.292 89 A C 1.158 178.778 177.584 0.061 0.000 1.604 89 A CA 0.145 52.227 52.037 0.075 0.000 1.271 89 A CB -1.229 17.794 19.000 0.038 0.000 1.075 89 A HN 1.269 nan 8.150 nan 0.000 0.573 90 G N 0.622 109.465 108.800 0.070 0.000 2.828 90 G HA2 0.526 4.475 3.960 -0.017 0.000 0.226 90 G HA3 0.526 4.475 3.960 -0.017 0.000 0.226 90 G C 0.010 174.922 174.900 0.019 0.000 1.090 90 G CA 0.161 45.283 45.100 0.037 0.000 1.035 90 G HN 1.958 nan 8.290 nan 0.000 0.578 91 G N -0.669 108.115 108.800 -0.026 0.000 2.519 91 G HA2 0.612 4.562 3.960 -0.017 0.000 0.292 91 G HA3 0.612 4.562 3.960 -0.017 0.000 0.292 91 G C -0.905 173.697 174.900 -0.497 0.000 1.507 91 G CA 0.051 45.058 45.100 -0.155 0.000 0.806 91 G HN 0.812 nan 8.290 nan 0.000 0.523 92 S N 0.629 115.995 115.700 -0.556 0.000 2.489 92 S HA 0.751 5.211 4.470 -0.017 0.000 0.291 92 S C -0.719 173.408 174.600 -0.788 0.000 1.151 92 S CA -0.670 57.204 58.200 -0.543 0.000 1.082 92 S CB 0.839 63.903 63.200 -0.226 0.000 1.019 92 S HN 0.534 nan 8.310 nan 0.000 0.492 93 H N 0.842 119.920 119.070 0.012 0.000 2.690 93 H HA 0.548 5.095 4.556 -0.014 0.000 0.368 93 H C -0.626 174.730 175.328 0.046 0.000 1.150 93 H CA -0.549 55.497 56.048 -0.003 0.000 1.174 93 H CB 1.773 31.590 29.762 0.091 0.000 1.684 93 H HN 0.421 nan 8.280 nan 0.000 0.538 94 T N 2.637 117.255 114.554 0.107 0.000 2.848 94 T HA 0.456 4.796 4.350 -0.017 0.000 0.285 94 T C -0.710 174.131 174.700 0.236 0.000 0.995 94 T CA -0.595 61.580 62.100 0.126 0.000 0.970 94 T CB 1.435 70.323 68.868 0.034 0.000 0.976 94 T HN 0.290 nan 8.240 nan 0.000 0.441 95 L N 3.239 124.673 121.223 0.351 0.000 2.431 95 L HA 0.661 4.991 4.340 -0.017 0.000 0.266 95 L C -1.160 176.019 176.870 0.515 0.000 0.978 95 L CA -0.227 54.896 54.840 0.471 0.000 0.822 95 L CB 2.155 44.532 42.059 0.531 0.000 1.310 95 L HN 0.637 nan 8.230 nan 0.000 0.409 96 Q N 2.600 122.678 119.800 0.465 0.000 2.484 96 Q HA 0.672 5.002 4.340 -0.017 0.000 0.285 96 Q C -1.697 174.521 176.000 0.364 0.000 1.097 96 Q CA -0.692 55.330 55.803 0.363 0.000 0.802 96 Q CB 2.588 31.413 28.738 0.145 0.000 1.444 96 Q HN 0.636 nan 8.270 nan 0.000 0.429 97 Q N 1.254 121.165 119.800 0.184 0.000 2.340 97 Q HA 0.558 4.888 4.340 -0.017 0.000 0.276 97 Q C -1.815 174.128 176.000 -0.095 0.000 1.048 97 Q CA -0.417 55.314 55.803 -0.120 0.000 0.832 97 Q CB 1.906 30.560 28.738 -0.141 0.000 1.373 97 Q HN 0.636 nan 8.270 nan 0.000 0.409 98 M N 2.411 121.919 119.600 -0.152 0.000 2.321 98 M HA 0.486 4.956 4.480 -0.017 0.000 0.315 98 M C -1.041 175.306 176.300 0.078 0.000 1.052 98 M CA -0.598 54.715 55.300 0.023 0.000 0.936 98 M CB 2.324 34.879 32.600 -0.075 0.000 1.639 98 M HN 0.769 nan 8.290 nan 0.000 0.433 99 S N 1.730 117.574 115.700 0.241 0.000 2.556 99 S HA 1.038 5.498 4.470 -0.017 0.000 0.271 99 S C -0.595 174.244 174.600 0.399 0.000 1.135 99 S CA -0.205 58.156 58.200 0.268 0.000 0.858 99 S CB 2.577 65.890 63.200 0.188 0.000 1.114 99 S HN 1.165 nan 8.310 nan 0.000 0.468 100 G N -0.158 108.890 108.800 0.415 0.000 2.352 100 G HA2 0.422 4.372 3.960 -0.017 0.000 0.283 100 G HA3 0.422 4.372 3.960 -0.017 0.000 0.283 100 G C -0.913 174.174 174.900 0.312 0.000 1.308 100 G CA -0.146 45.188 45.100 0.391 0.000 0.892 100 G HN 2.022 nan 8.290 nan 0.000 0.504 101 c N -0.764 117.969 118.600 0.222 0.000 2.634 101 c HA 0.868 5.427 4.570 -0.017 0.000 0.313 101 c C -1.157 173.027 174.090 0.156 0.000 1.198 101 c CA -1.332 55.089 56.329 0.152 0.000 1.605 101 c CB 1.626 44.155 42.510 0.032 0.000 2.196 101 c HN 0.674 nan 8.230 nan 0.000 0.486 102 D N 1.886 122.374 120.400 0.147 0.000 2.256 102 D HA 0.657 5.287 4.640 -0.017 0.000 0.240 102 D C -0.332 175.991 176.300 0.039 0.000 1.062 102 D CA 0.038 54.102 54.000 0.107 0.000 0.832 102 D CB 1.632 42.517 40.800 0.142 0.000 1.135 102 D HN 0.560 nan 8.370 nan 0.000 0.484 103 L N 0.901 122.128 121.223 0.006 0.000 2.334 103 L HA 0.698 5.028 4.340 -0.017 0.000 0.270 103 L C 1.136 177.976 176.870 -0.051 0.000 1.018 103 L CA -0.886 53.944 54.840 -0.018 0.000 0.811 103 L CB 1.736 43.761 42.059 -0.056 0.000 1.271 103 L HN 0.321 nan 8.230 nan 0.000 0.443 104 G N -0.818 107.972 108.800 -0.016 0.000 2.552 104 G HA2 0.350 4.300 3.960 -0.017 0.000 0.324 104 G HA3 0.350 4.300 3.960 -0.017 0.000 0.324 104 G C 0.581 175.486 174.900 0.009 0.000 1.217 104 G CA -0.096 44.989 45.100 -0.025 0.000 0.989 104 G HN 0.671 nan 8.290 nan 0.000 0.490 105 S N -0.855 114.843 115.700 -0.003 0.000 2.603 105 S HA -0.072 4.388 4.470 -0.017 0.000 0.229 105 S C 1.112 175.814 174.600 0.169 0.000 0.972 105 S CA 1.111 59.343 58.200 0.053 0.000 0.935 105 S CB 0.002 63.198 63.200 -0.007 0.000 0.769 105 S HN 0.644 nan 8.310 nan 0.000 0.536 106 D N -0.845 119.637 120.400 0.138 0.000 2.328 106 D HA -0.047 4.583 4.640 -0.017 0.000 0.221 106 D C -0.106 176.347 176.300 0.256 0.000 1.072 106 D CA -0.417 53.656 54.000 0.122 0.000 0.850 106 D CB -0.799 40.036 40.800 0.059 0.000 0.922 106 D HN 0.387 nan 8.370 nan 0.000 0.516 107 W N 0.930 122.218 121.300 -0.021 0.000 3.520 107 W HA -0.263 4.388 4.660 -0.015 0.000 0.305 107 W C 0.492 177.064 176.519 0.088 0.000 1.150 107 W CA 0.152 57.510 57.345 0.022 0.000 0.656 107 W CB -2.400 27.005 29.460 -0.091 0.000 2.198 107 W HN 0.233 nan 8.180 nan 0.000 1.417 108 R N 1.144 121.768 120.500 0.207 0.000 2.560 108 R HA 0.501 4.830 4.340 -0.017 0.000 0.270 108 R C 0.060 176.408 176.300 0.081 0.000 1.074 108 R CA -0.705 55.469 56.100 0.125 0.000 1.140 108 R CB 0.561 30.909 30.300 0.080 0.000 1.073 108 R HN 0.031 nan 8.270 nan 0.000 0.527 109 L N 4.628 125.879 121.223 0.047 0.000 2.278 109 L HA 0.180 4.510 4.340 -0.017 0.000 0.287 109 L C -0.212 176.658 176.870 0.001 0.000 1.072 109 L CA -0.022 54.827 54.840 0.015 0.000 0.819 109 L CB 0.968 43.022 42.059 -0.009 0.000 1.176 109 L HN 0.824 nan 8.230 nan 0.000 0.435 110 L N 4.408 125.630 121.223 -0.002 0.000 2.102 110 L HA 0.337 4.666 4.340 -0.017 0.000 0.202 110 L C 0.973 177.815 176.870 -0.046 0.000 1.076 110 L CA 0.965 55.798 54.840 -0.013 0.000 0.761 110 L CB -0.625 41.435 42.059 0.001 0.000 0.921 110 L HN 0.750 nan 8.230 nan 0.000 0.444 111 R N -1.795 118.665 120.500 -0.067 0.000 2.664 111 R HA 0.501 4.831 4.340 -0.017 0.000 0.260 111 R C -1.260 174.913 176.300 -0.211 0.000 1.062 111 R CA -0.167 55.827 56.100 -0.176 0.000 0.902 111 R CB 1.263 31.405 30.300 -0.263 0.000 1.258 111 R HN 0.114 nan 8.270 nan 0.000 0.465 112 G N 2.181 110.822 108.800 -0.265 0.000 2.461 112 G HA2 0.600 4.549 3.960 -0.017 0.000 0.323 112 G HA3 0.600 4.549 3.960 -0.017 0.000 0.323 112 G C -1.670 173.066 174.900 -0.275 0.000 1.229 112 G CA -0.303 44.703 45.100 -0.158 0.000 0.941 112 G HN 0.347 nan 8.290 nan 0.000 0.477 113 Y N 0.962 121.306 120.300 0.072 0.000 2.487 113 Y HA 0.716 5.256 4.550 -0.016 0.000 0.337 113 Y C -0.098 175.848 175.900 0.076 0.000 1.076 113 Y CA -1.317 56.827 58.100 0.074 0.000 1.115 113 Y CB 2.735 41.253 38.460 0.097 0.000 1.235 113 Y HN 0.370 nan 8.280 nan 0.000 0.468 114 L N 4.282 125.616 121.223 0.184 0.000 2.727 114 L HA 0.334 4.664 4.340 -0.017 0.000 0.255 114 L C -1.562 175.393 176.870 0.142 0.000 0.983 114 L CA -0.372 54.513 54.840 0.075 0.000 0.945 114 L CB 0.984 43.034 42.059 -0.016 0.000 1.242 114 L HN 1.013 nan 8.230 nan 0.000 0.449 115 Q N 2.607 122.430 119.800 0.038 0.000 2.544 115 Q HA 0.815 5.144 4.340 -0.017 0.000 0.291 115 Q C -1.659 174.271 176.000 -0.117 0.000 1.068 115 Q CA -0.860 55.043 55.803 0.167 0.000 0.785 115 Q CB 2.643 31.506 28.738 0.210 0.000 1.481 115 Q HN 0.317 nan 8.270 nan 0.000 0.430 116 F N -0.442 119.672 119.950 0.274 0.000 2.599 116 F HA 0.836 5.350 4.527 -0.021 0.000 0.311 116 F C -0.727 175.233 175.800 0.267 0.000 1.076 116 F CA -0.815 57.354 58.000 0.280 0.000 0.937 116 F CB 2.581 41.791 39.000 0.350 0.000 1.282 116 F HN 0.781 nan 8.300 nan 0.000 0.460 117 A N 1.432 124.501 122.820 0.416 0.000 2.386 117 A HA 0.732 5.041 4.320 -0.017 0.000 0.311 117 A C -2.379 175.411 177.584 0.344 0.000 1.068 117 A CA -0.621 51.611 52.037 0.325 0.000 0.743 117 A CB 1.180 20.290 19.000 0.183 0.000 1.258 117 A HN 0.677 nan 8.150 nan 0.000 0.429 118 Y N 1.447 121.822 120.300 0.125 0.000 2.350 118 Y HA 0.436 4.973 4.550 -0.021 0.000 0.338 118 Y C 0.314 176.204 175.900 -0.017 0.000 0.961 118 Y CA -0.859 57.238 58.100 -0.006 0.000 1.100 118 Y CB 1.178 39.514 38.460 -0.207 0.000 1.179 118 Y HN 0.908 nan 8.280 nan 0.000 0.454 119 E N 3.843 123.778 120.200 -0.443 0.000 2.440 119 E HA -0.253 4.087 4.350 -0.017 0.000 0.246 119 E C 1.091 177.599 176.600 -0.153 0.000 1.165 119 E CA 1.268 57.433 56.400 -0.390 0.000 0.726 119 E CB -1.685 27.668 29.700 -0.579 0.000 1.271 119 E HN 1.300 nan 8.360 nan 0.000 0.397 120 G N 0.238 109.007 108.800 -0.052 0.000 2.184 120 G HA2 -0.409 3.541 3.960 -0.017 0.000 0.264 120 G HA3 -0.409 3.541 3.960 -0.017 0.000 0.264 120 G C 0.267 175.176 174.900 0.016 0.000 0.975 120 G CA 0.931 46.024 45.100 -0.012 0.000 0.642 120 G HN 0.567 nan 8.290 nan 0.000 0.536 121 R N 0.460 120.983 120.500 0.038 0.000 2.562 121 R HA 0.543 4.872 4.340 -0.017 0.000 0.298 121 R C -0.787 175.614 176.300 0.169 0.000 0.961 121 R CA -0.810 55.342 56.100 0.086 0.000 0.881 121 R CB 0.940 31.283 30.300 0.072 0.000 1.159 121 R HN -0.009 nan 8.270 nan 0.000 0.450 122 D N 2.915 123.410 120.400 0.158 0.000 2.458 122 D HA -0.048 4.582 4.640 -0.017 0.000 0.243 122 D C -0.327 176.136 176.300 0.272 0.000 1.146 122 D CA 0.626 54.746 54.000 0.200 0.000 0.877 122 D CB 0.696 41.582 40.800 0.143 0.000 1.176 122 D HN 0.574 nan 8.370 nan 0.000 0.461 123 Y N 3.454 123.868 120.300 0.190 0.000 2.439 123 Y HA 0.352 4.894 4.550 -0.013 0.000 0.281 123 Y C 0.241 176.217 175.900 0.127 0.000 1.145 123 Y CA 0.154 58.358 58.100 0.174 0.000 1.252 123 Y CB 0.666 39.249 38.460 0.205 0.000 1.271 123 Y HN 0.395 nan 8.280 nan 0.000 0.516 124 I N 0.871 121.590 120.570 0.248 0.000 2.692 124 I HA 0.653 4.813 4.170 -0.017 0.000 0.293 124 I C -1.770 174.624 176.117 0.462 0.000 1.200 124 I CA -0.988 60.421 61.300 0.182 0.000 1.036 124 I CB 1.947 39.894 38.000 -0.089 0.000 1.258 124 I HN 0.146 nan 8.210 nan 0.000 0.421 125 A N 6.606 129.694 122.820 0.447 0.000 2.393 125 A HA 0.656 4.966 4.320 -0.017 0.000 0.306 125 A C -1.461 176.423 177.584 0.500 0.000 1.050 125 A CA -0.561 51.752 52.037 0.461 0.000 0.724 125 A CB 1.568 20.734 19.000 0.277 0.000 1.248 125 A HN 0.650 nan 8.150 nan 0.000 0.424 126 L N 2.592 124.033 121.223 0.364 0.000 2.462 126 L HA 0.178 4.508 4.340 -0.017 0.000 0.272 126 L C 0.222 177.028 176.870 -0.106 0.000 1.166 126 L CA 0.221 54.940 54.840 -0.201 0.000 0.880 126 L CB -0.156 41.721 42.059 -0.303 0.000 1.142 126 L HN 0.732 nan 8.230 nan 0.000 0.473 127 N N 3.352 121.949 118.700 -0.171 0.000 2.347 127 N HA 0.040 4.770 4.740 -0.017 0.000 0.253 127 N C 0.752 176.193 175.510 -0.116 0.000 1.274 127 N CA -0.301 52.694 53.050 -0.091 0.000 0.941 127 N CB 0.355 38.796 38.487 -0.076 0.000 1.200 127 N HN 0.619 nan 8.380 nan 0.000 0.514 128 E N -0.008 120.139 120.200 -0.088 0.000 2.150 128 E HA -0.177 4.162 4.350 -0.017 0.000 0.193 128 E C 0.740 177.282 176.600 -0.096 0.000 0.985 128 E CA 0.892 57.229 56.400 -0.105 0.000 0.814 128 E CB 0.018 29.669 29.700 -0.082 0.000 0.752 128 E HN 0.550 nan 8.360 nan 0.000 0.466 129 D N 0.651 121.001 120.400 -0.083 0.000 2.221 129 D HA -0.228 4.402 4.640 -0.017 0.000 0.204 129 D C 1.092 177.336 176.300 -0.092 0.000 0.982 129 D CA 0.752 54.708 54.000 -0.074 0.000 0.857 129 D CB -0.435 40.329 40.800 -0.060 0.000 0.934 129 D HN 0.281 nan 8.370 nan 0.000 0.475 130 L N -1.678 119.463 121.223 -0.137 0.000 4.040 130 L HA -0.265 4.065 4.340 -0.017 0.000 0.410 130 L C 0.677 177.460 176.870 -0.146 0.000 1.187 130 L CA 0.944 55.692 54.840 -0.154 0.000 0.956 130 L CB -1.962 40.044 42.059 -0.088 0.000 2.022 130 L HN 0.215 nan 8.230 nan 0.000 0.897 131 K N -1.135 119.166 120.400 -0.166 0.000 2.481 131 K HA 0.238 4.548 4.320 -0.017 0.000 0.210 131 K C 0.633 177.125 176.600 -0.180 0.000 1.161 131 K CA 0.776 56.991 56.287 -0.120 0.000 1.023 131 K CB 1.317 33.792 32.500 -0.042 0.000 0.971 131 K HN 0.464 nan 8.250 nan 0.000 0.577 132 T N -2.010 112.356 114.554 -0.313 0.000 2.896 132 T HA 0.556 4.895 4.350 -0.017 0.000 0.297 132 T C -1.351 173.097 174.700 -0.420 0.000 1.108 132 T CA -0.862 61.086 62.100 -0.254 0.000 1.004 132 T CB 1.260 70.106 68.868 -0.038 0.000 1.159 132 T HN 0.119 nan 8.240 nan 0.000 0.499 133 W N 0.254 121.625 121.300 0.118 0.000 2.639 133 W HA 0.628 5.277 4.660 -0.018 0.000 0.347 133 W C -0.104 176.451 176.519 0.059 0.000 1.067 133 W CA -0.653 56.763 57.345 0.119 0.000 1.218 133 W CB 2.040 31.584 29.460 0.139 0.000 1.393 133 W HN 0.621 nan 8.180 nan 0.000 0.557 134 T N 2.118 116.853 114.554 0.301 0.000 2.807 134 T HA 0.711 5.051 4.350 -0.017 0.000 0.279 134 T C -0.825 173.947 174.700 0.120 0.000 0.993 134 T CA -0.493 61.702 62.100 0.159 0.000 0.970 134 T CB 1.093 70.035 68.868 0.124 0.000 0.950 134 T HN 0.486 nan 8.240 nan 0.000 0.441 135 A N 1.839 124.676 122.820 0.028 0.000 2.353 135 A HA 0.822 5.131 4.320 -0.017 0.000 0.299 135 A C 0.683 178.214 177.584 -0.088 0.000 1.089 135 A CA -0.492 51.492 52.037 -0.088 0.000 0.736 135 A CB 1.040 19.941 19.000 -0.165 0.000 1.195 135 A HN 0.915 nan 8.150 nan 0.000 0.447 136 A N 2.401 125.163 122.820 -0.096 0.000 1.861 136 A HA 0.224 4.533 4.320 -0.017 0.000 0.214 136 A C 0.611 178.157 177.584 -0.064 0.000 1.322 136 A CA 1.176 53.188 52.037 -0.040 0.000 0.601 136 A CB -1.006 18.006 19.000 0.019 0.000 0.966 136 A HN 0.790 nan 8.150 nan 0.000 0.471 137 D N -0.245 120.123 120.400 -0.053 0.000 2.515 137 D HA 0.031 4.661 4.640 -0.017 0.000 0.232 137 D C 1.174 177.404 176.300 -0.116 0.000 1.157 137 D CA 0.307 54.294 54.000 -0.022 0.000 0.871 137 D CB 0.233 41.090 40.800 0.096 0.000 1.200 137 D HN 0.326 nan 8.370 nan 0.000 0.466 138 M N 2.435 121.979 119.600 -0.094 0.000 2.103 138 M HA -0.325 4.145 4.480 -0.017 0.000 0.255 138 M C 1.713 177.876 176.300 -0.229 0.000 1.074 138 M CA 2.181 57.398 55.300 -0.138 0.000 1.090 138 M CB -0.578 31.959 32.600 -0.105 0.000 1.325 138 M HN 0.554 nan 8.290 nan 0.000 0.403 139 A N -0.164 122.494 122.820 -0.271 0.000 1.877 139 A HA -0.027 4.283 4.320 -0.017 0.000 0.216 139 A C 2.267 179.598 177.584 -0.421 0.000 1.186 139 A CA 2.212 54.006 52.037 -0.405 0.000 0.620 139 A CB -1.167 17.503 19.000 -0.549 0.000 0.822 139 A HN 0.687 nan 8.150 nan 0.000 0.443 140 A N -0.549 121.999 122.820 -0.452 0.000 2.172 140 A HA -0.106 4.204 4.320 -0.017 0.000 0.216 140 A C 1.983 179.226 177.584 -0.569 0.000 1.154 140 A CA 1.218 52.748 52.037 -0.844 0.000 0.701 140 A CB -0.443 17.729 19.000 -1.380 0.000 0.789 140 A HN 0.675 nan 8.150 nan 0.000 0.465 141 Q N -0.345 119.215 119.800 -0.399 0.000 2.167 141 Q HA -0.106 4.224 4.340 -0.017 0.000 0.202 141 Q C 1.902 177.687 176.000 -0.357 0.000 0.970 141 Q CA 1.259 56.876 55.803 -0.311 0.000 0.855 141 Q CB -0.371 28.238 28.738 -0.215 0.000 0.911 141 Q HN 0.744 nan 8.270 nan 0.000 0.438 142 I N 0.907 121.207 120.570 -0.450 0.000 2.179 142 I HA -0.261 3.899 4.170 -0.017 0.000 0.242 142 I C 2.308 178.136 176.117 -0.481 0.000 1.088 142 I CA 1.350 62.355 61.300 -0.493 0.000 1.357 142 I CB -0.347 37.184 38.000 -0.782 0.000 1.051 142 I HN 0.150 nan 8.210 nan 0.000 0.409 143 T N 0.165 114.381 114.554 -0.564 0.000 2.788 143 T HA -0.193 4.146 4.350 -0.017 0.000 0.268 143 T C 2.076 176.226 174.700 -0.917 0.000 1.044 143 T CA 1.058 62.729 62.100 -0.715 0.000 1.139 143 T CB -0.229 68.205 68.868 -0.723 0.000 0.867 143 T HN 0.244 nan 8.240 nan 0.000 0.454 144 R N 0.869 120.966 120.500 -0.671 0.000 2.091 144 R HA -0.071 4.259 4.340 -0.017 0.000 0.238 144 R C 2.501 178.655 176.300 -0.244 0.000 1.136 144 R CA 1.335 57.145 56.100 -0.483 0.000 0.959 144 R CB -0.085 30.060 30.300 -0.259 0.000 0.856 144 R HN 0.370 nan 8.270 nan 0.000 0.437 145 R N 0.275 120.661 120.500 -0.190 0.000 2.066 145 R HA -0.107 4.223 4.340 -0.017 0.000 0.232 145 R C 2.403 178.699 176.300 -0.008 0.000 1.131 145 R CA 1.156 57.215 56.100 -0.069 0.000 0.955 145 R CB -0.416 29.832 30.300 -0.087 0.000 0.851 145 R HN 0.200 nan 8.270 nan 0.000 0.432 146 K N 0.161 120.541 120.400 -0.033 0.000 2.113 146 K HA -0.196 4.114 4.320 -0.017 0.000 0.208 146 K C 1.623 178.376 176.600 0.255 0.000 1.047 146 K CA 1.503 57.837 56.287 0.078 0.000 0.928 146 K CB -0.025 32.509 32.500 0.057 0.000 0.716 146 K HN 0.169 nan 8.250 nan 0.000 0.446 147 W N 1.391 122.605 121.300 -0.142 0.000 2.494 147 W HA 0.040 4.688 4.660 -0.021 0.000 0.286 147 W C 1.861 178.405 176.519 0.040 0.000 1.218 147 W CA 0.433 57.695 57.345 -0.138 0.000 1.313 147 W CB -0.445 28.700 29.460 -0.525 0.000 1.105 147 W HN 0.196 nan 8.180 nan 0.000 0.561 148 E N -0.006 120.364 120.200 0.284 0.000 2.047 148 E HA -0.215 4.125 4.350 -0.017 0.000 0.191 148 E C 1.972 178.689 176.600 0.195 0.000 0.987 148 E CA 1.258 57.836 56.400 0.295 0.000 0.799 148 E CB -0.378 29.461 29.700 0.231 0.000 0.752 148 E HN 0.380 nan 8.360 nan 0.000 0.449 149 Q N 0.486 120.369 119.800 0.138 0.000 2.050 149 Q HA -0.133 4.197 4.340 -0.017 0.000 0.202 149 Q C 2.340 178.396 176.000 0.093 0.000 0.980 149 Q CA 1.823 57.683 55.803 0.095 0.000 0.840 149 Q CB -0.109 28.668 28.738 0.064 0.000 0.898 149 Q HN 0.223 nan 8.270 nan 0.000 0.424 150 S N -1.040 114.724 115.700 0.108 0.000 2.561 150 S HA 0.132 4.591 4.470 -0.017 0.000 0.225 150 S C 1.343 175.979 174.600 0.059 0.000 0.977 150 S CA 0.372 58.611 58.200 0.065 0.000 0.926 150 S CB 0.299 63.528 63.200 0.047 0.000 0.769 150 S HN 0.532 nan 8.310 nan 0.000 0.533 151 G N 0.885 109.755 108.800 0.116 0.000 2.198 151 G HA2 -0.177 3.773 3.960 -0.017 0.000 0.257 151 G HA3 -0.177 3.773 3.960 -0.017 0.000 0.257 151 G C 0.891 175.867 174.900 0.126 0.000 1.042 151 G CA 0.198 45.372 45.100 0.124 0.000 0.791 151 G HN 1.090 nan 8.290 nan 0.000 0.502 152 A N -0.057 122.855 122.820 0.154 0.000 1.917 152 A HA 0.194 4.504 4.320 -0.017 0.000 0.219 152 A C 2.890 180.671 177.584 0.327 0.000 1.182 152 A CA 2.901 54.993 52.037 0.091 0.000 0.633 152 A CB -0.893 18.043 19.000 -0.106 0.000 0.819 152 A HN 1.964 nan 8.150 nan 0.000 0.448 153 A N -0.443 122.723 122.820 0.575 0.000 1.908 153 A HA -0.219 4.090 4.320 -0.017 0.000 0.218 153 A C 1.901 179.607 177.584 0.204 0.000 1.181 153 A CA 1.908 54.199 52.037 0.423 0.000 0.627 153 A CB -0.603 18.504 19.000 0.179 0.000 0.818 153 A HN 0.639 nan 8.150 nan 0.000 0.445 154 E N -1.551 118.736 120.200 0.146 0.000 2.118 154 E HA -0.248 4.092 4.350 -0.017 0.000 0.195 154 E C 1.950 178.599 176.600 0.081 0.000 0.992 154 E CA 1.396 57.851 56.400 0.091 0.000 0.804 154 E CB -0.257 29.491 29.700 0.079 0.000 0.741 154 E HN 0.845 nan 8.360 nan 0.000 0.458 155 H N -0.292 118.733 119.070 -0.076 0.000 2.267 155 H HA -0.188 4.356 4.556 -0.019 0.000 0.297 155 H C 1.537 176.809 175.328 -0.094 0.000 1.080 155 H CA 1.962 57.907 56.048 -0.171 0.000 1.278 155 H CB -0.414 29.105 29.762 -0.405 0.000 1.365 155 H HN 0.192 nan 8.280 nan 0.000 0.489 156 Y N 0.947 121.188 120.300 -0.097 0.000 2.181 156 Y HA -0.125 4.414 4.550 -0.018 0.000 0.288 156 Y C 2.822 178.716 175.900 -0.010 0.000 1.146 156 Y CA 1.449 59.488 58.100 -0.101 0.000 1.164 156 Y CB -0.590 37.914 38.460 0.073 0.000 0.982 156 Y HN 0.198 nan 8.280 nan 0.000 0.515 157 K N 0.321 120.802 120.400 0.135 0.000 2.089 157 K HA -0.282 4.028 4.320 -0.017 0.000 0.210 157 K C 2.257 178.880 176.600 0.037 0.000 1.048 157 K CA 1.361 57.684 56.287 0.061 0.000 0.926 157 K CB -0.333 32.188 32.500 0.035 0.000 0.714 157 K HN 0.316 nan 8.250 nan 0.000 0.448 158 A N 0.547 123.387 122.820 0.033 0.000 1.851 158 A HA -0.230 4.079 4.320 -0.017 0.000 0.216 158 A C 2.068 179.681 177.584 0.048 0.000 1.195 158 A CA 1.717 53.775 52.037 0.034 0.000 0.622 158 A CB -1.108 17.921 19.000 0.049 0.000 0.831 158 A HN 0.577 nan 8.150 nan 0.000 0.444 159 Y N 0.583 120.837 120.300 -0.077 0.000 2.128 159 Y HA -0.216 4.325 4.550 -0.015 0.000 0.284 159 Y C 1.973 177.884 175.900 0.018 0.000 1.154 159 Y CA 1.953 60.030 58.100 -0.037 0.000 1.149 159 Y CB -0.490 37.929 38.460 -0.069 0.000 0.976 159 Y HN 0.220 nan 8.280 nan 0.000 0.505 160 L N 0.014 121.195 121.223 -0.069 0.000 1.994 160 L HA -0.210 4.119 4.340 -0.017 0.000 0.208 160 L C 2.330 179.092 176.870 -0.179 0.000 1.071 160 L CA 2.006 56.738 54.840 -0.180 0.000 0.745 160 L CB -0.557 41.499 42.059 -0.005 0.000 0.892 160 L HN 0.226 nan 8.230 nan 0.000 0.431 161 E N -0.557 119.587 120.200 -0.094 0.000 2.427 161 E HA -0.037 4.302 4.350 -0.017 0.000 0.196 161 E C 1.473 178.021 176.600 -0.086 0.000 1.028 161 E CA 0.507 56.862 56.400 -0.076 0.000 0.864 161 E CB 0.140 29.817 29.700 -0.039 0.000 0.813 161 E HN 0.570 nan 8.360 nan 0.000 0.514 162 G N 0.836 109.578 108.800 -0.098 0.000 2.727 162 G HA2 -0.058 3.891 3.960 -0.017 0.000 0.212 162 G HA3 -0.058 3.891 3.960 -0.017 0.000 0.212 162 G C 0.967 175.815 174.900 -0.088 0.000 2.076 162 G CA -0.242 44.816 45.100 -0.071 0.000 0.744 162 G HN 0.013 nan 8.290 nan 0.000 0.775 163 E N -0.650 119.544 120.200 -0.009 0.000 2.169 163 E HA -0.247 4.093 4.350 -0.017 0.000 0.202 163 E C 2.432 179.061 176.600 0.048 0.000 1.016 163 E CA 1.499 57.988 56.400 0.148 0.000 0.817 163 E CB -0.215 29.651 29.700 0.277 0.000 0.736 163 E HN 0.347 nan 8.360 nan 0.000 0.462 164 c N -0.412 117.975 118.600 -0.355 0.000 2.457 164 c HA -0.025 4.535 4.570 -0.017 0.000 0.278 164 c C 2.587 176.601 174.090 -0.127 0.000 1.309 164 c CA 0.366 56.497 56.329 -0.329 0.000 1.735 164 c CB -0.694 41.370 42.510 -0.743 0.000 1.992 164 c HN 0.216 nan 8.230 nan 0.000 0.493 165 V N 0.974 120.773 119.914 -0.191 0.000 2.270 165 V HA -0.180 3.929 4.120 -0.017 0.000 0.245 165 V C 2.487 178.321 176.094 -0.433 0.000 1.043 165 V CA 2.430 64.576 62.300 -0.256 0.000 1.014 165 V CB -0.780 30.901 31.823 -0.237 0.000 0.645 165 V HN 0.570 nan 8.190 nan 0.000 0.447 166 E N -1.204 118.796 120.200 -0.333 0.000 2.058 166 E HA -0.264 4.076 4.350 -0.017 0.000 0.194 166 E C 2.054 178.440 176.600 -0.357 0.000 0.997 166 E CA 1.914 58.079 56.400 -0.392 0.000 0.801 166 E CB -0.220 29.312 29.700 -0.281 0.000 0.746 166 E HN 0.701 nan 8.360 nan 0.000 0.450 167 W N 0.682 121.840 121.300 -0.236 0.000 2.407 167 W HA -0.065 4.588 4.660 -0.012 0.000 0.305 167 W C 2.202 178.491 176.519 -0.384 0.000 1.196 167 W CA 0.145 57.272 57.345 -0.363 0.000 1.311 167 W CB -0.531 28.787 29.460 -0.237 0.000 1.135 167 W HN 0.095 nan 8.180 nan 0.000 0.514 168 L N 0.192 121.506 121.223 0.152 0.000 2.137 168 L HA -0.287 4.043 4.340 -0.017 0.000 0.213 168 L C 2.149 179.013 176.870 -0.010 0.000 1.085 168 L CA 2.163 57.085 54.840 0.136 0.000 0.760 168 L CB -1.106 41.000 42.059 0.077 0.000 0.893 168 L HN 0.192 nan 8.230 nan 0.000 0.434 169 H N -1.192 117.731 119.070 -0.246 0.000 2.299 169 H HA -0.075 4.471 4.556 -0.018 0.000 0.302 169 H C 2.258 177.463 175.328 -0.205 0.000 1.078 169 H CA 0.959 56.827 56.048 -0.300 0.000 1.323 169 H CB -0.005 29.683 29.762 -0.123 0.000 1.381 169 H HN 0.272 nan 8.280 nan 0.000 0.498 170 R N 0.565 120.980 120.500 -0.142 0.000 2.103 170 R HA -0.180 4.150 4.340 -0.017 0.000 0.242 170 R C 2.026 178.269 176.300 -0.095 0.000 1.142 170 R CA 1.414 57.387 56.100 -0.211 0.000 0.960 170 R CB -0.568 29.448 30.300 -0.474 0.000 0.858 170 R HN 0.431 nan 8.270 nan 0.000 0.439 171 Y N 0.285 120.578 120.300 -0.013 0.000 2.439 171 Y HA -0.040 4.501 4.550 -0.015 0.000 0.292 171 Y C 2.127 177.813 175.900 -0.357 0.000 1.130 171 Y CA 0.525 58.581 58.100 -0.073 0.000 1.254 171 Y CB -0.282 38.136 38.460 -0.070 0.000 1.000 171 Y HN -0.004 nan 8.280 nan 0.000 0.554 172 L N -1.050 120.074 121.223 -0.165 0.000 2.592 172 L HA 0.010 4.340 4.340 -0.017 0.000 0.227 172 L C 1.903 178.683 176.870 -0.151 0.000 1.127 172 L CA 0.576 55.243 54.840 -0.290 0.000 0.884 172 L CB 0.053 41.856 42.059 -0.426 0.000 1.065 172 L HN 0.065 nan 8.230 nan 0.000 0.457 173 K N -0.708 119.654 120.400 -0.064 0.000 2.286 173 K HA 0.084 4.394 4.320 -0.017 0.000 0.203 173 K C 1.546 178.118 176.600 -0.047 0.000 1.078 173 K CA 0.180 56.462 56.287 -0.009 0.000 0.957 173 K CB 0.349 32.874 32.500 0.042 0.000 1.018 173 K HN 0.113 nan 8.250 nan 0.000 0.484 174 N N 0.558 119.237 118.700 -0.035 0.000 2.443 174 N HA -0.083 4.647 4.740 -0.017 0.000 0.184 174 N C 1.345 176.823 175.510 -0.054 0.000 1.037 174 N CA 1.030 54.088 53.050 0.013 0.000 0.896 174 N CB -0.149 38.400 38.487 0.104 0.000 0.959 174 N HN 0.237 nan 8.380 nan 0.000 0.442 175 G N -0.163 108.460 108.800 -0.295 0.000 3.189 175 G HA2 -0.105 3.844 3.960 -0.017 0.000 0.225 175 G HA3 -0.105 3.844 3.960 -0.017 0.000 0.225 175 G C 1.352 175.970 174.900 -0.470 0.000 1.159 175 G CA -0.240 44.422 45.100 -0.729 0.000 0.763 175 G HN 0.172 nan 8.290 nan 0.000 0.549 176 N N 2.315 120.873 118.700 -0.237 0.000 2.049 176 N HA -0.178 4.551 4.740 -0.017 0.000 0.198 176 N C 1.568 177.010 175.510 -0.114 0.000 1.030 176 N CA 1.108 54.076 53.050 -0.136 0.000 0.870 176 N CB -0.481 37.965 38.487 -0.067 0.000 1.045 176 N HN 0.256 nan 8.380 nan 0.000 0.434 177 A N 0.719 123.490 122.820 -0.081 0.000 2.550 177 A HA 0.058 4.368 4.320 -0.017 0.000 0.263 177 A C 0.411 177.980 177.584 -0.026 0.000 1.065 177 A CA 0.590 52.621 52.037 -0.010 0.000 0.786 177 A CB -0.948 18.097 19.000 0.076 0.000 0.985 177 A HN 0.488 nan 8.150 nan 0.000 0.518 178 T N 2.358 116.916 114.554 0.006 0.000 2.672 178 T HA -0.020 4.320 4.350 -0.017 0.000 0.225 178 T C 0.928 175.635 174.700 0.010 0.000 1.120 178 T CA 0.204 62.304 62.100 0.000 0.000 2.445 178 T CB -0.708 68.179 68.868 0.031 0.000 1.053 178 T HN 0.495 nan 8.240 nan 0.000 0.464 179 L N 2.058 123.223 121.223 -0.097 0.000 2.353 179 L HA -0.059 4.271 4.340 -0.017 0.000 0.220 179 L C 2.336 179.222 176.870 0.027 0.000 1.133 179 L CA 0.319 55.121 54.840 -0.063 0.000 0.798 179 L CB -0.306 41.596 42.059 -0.262 0.000 0.922 179 L HN 0.559 nan 8.230 nan 0.000 0.445 180 L N -0.015 121.212 121.223 0.006 0.000 2.137 180 L HA -0.240 4.090 4.340 -0.017 0.000 0.213 180 L C 1.519 178.450 176.870 0.102 0.000 1.085 180 L CA 1.266 56.130 54.840 0.041 0.000 0.760 180 L CB -1.143 40.929 42.059 0.022 0.000 0.893 180 L HN 0.332 nan 8.230 nan 0.000 0.434 181 R N 1.182 121.764 120.500 0.135 0.000 2.584 181 R HA -0.076 4.254 4.340 -0.017 0.000 0.315 181 R C -0.265 176.213 176.300 0.296 0.000 0.863 181 R CA 0.767 56.978 56.100 0.186 0.000 1.139 181 R CB -0.008 30.383 30.300 0.151 0.000 0.880 181 R HN 0.369 nan 8.270 nan 0.000 0.413 182 T N 1.128 115.822 114.554 0.233 0.000 2.928 182 T HA 0.277 4.616 4.350 -0.017 0.000 0.296 182 T C -0.934 173.928 174.700 0.269 0.000 1.000 182 T CA -1.161 61.106 62.100 0.278 0.000 0.989 182 T CB 1.707 70.642 68.868 0.112 0.000 1.005 182 T HN 0.448 nan 8.240 nan 0.000 0.442 183 D N 3.102 123.723 120.400 0.369 0.000 2.232 183 D HA 0.366 4.995 4.640 -0.017 0.000 0.242 183 D C -0.000 176.531 176.300 0.386 0.000 1.093 183 D CA -0.399 53.783 54.000 0.303 0.000 0.845 183 D CB 1.876 42.829 40.800 0.254 0.000 1.124 183 D HN 0.505 nan 8.370 nan 0.000 0.467 184 S N 2.239 118.119 115.700 0.301 0.000 2.603 184 S HA 0.304 4.763 4.470 -0.017 0.000 0.268 184 S C -2.196 172.563 174.600 0.265 0.000 1.317 184 S CA -0.993 57.401 58.200 0.322 0.000 1.012 184 S CB 0.820 64.140 63.200 0.201 0.000 0.926 184 S HN 0.309 nan 8.310 nan 0.000 0.539 185 P HA 0.216 nan 4.420 nan 0.000 0.271 185 P C -0.948 176.443 177.300 0.152 0.000 1.218 185 P CA -0.210 62.992 63.100 0.169 0.000 0.780 185 P CB 0.343 32.009 31.700 -0.056 0.000 0.901 186 K N 1.663 122.174 120.400 0.185 0.000 2.425 186 K HA 0.681 4.991 4.320 -0.017 0.000 0.259 186 K C -0.607 176.110 176.600 0.195 0.000 0.978 186 K CA -0.606 55.776 56.287 0.158 0.000 0.883 186 K CB 1.813 34.401 32.500 0.146 0.000 1.110 186 K HN 0.449 nan 8.250 nan 0.000 0.436 187 A N 3.144 126.058 122.820 0.156 0.000 2.311 187 A HA 0.671 4.980 4.320 -0.017 0.000 0.334 187 A C -0.809 176.923 177.584 0.245 0.000 1.139 187 A CA -0.487 51.648 52.037 0.164 0.000 0.830 187 A CB 0.741 19.779 19.000 0.063 0.000 1.234 187 A HN 0.945 nan 8.150 nan 0.000 0.483 188 H N -1.720 117.463 119.070 0.188 0.000 2.987 188 H HA 0.549 5.095 4.556 -0.017 0.000 0.316 188 H C -2.501 173.026 175.328 0.333 0.000 1.380 188 H CA -0.700 55.465 56.048 0.196 0.000 1.160 188 H CB 0.878 30.718 29.762 0.130 0.000 1.865 188 H HN 0.505 nan 8.280 nan 0.000 0.521 189 V N 2.864 123.076 119.914 0.497 0.000 2.376 189 V HA 0.242 4.352 4.120 -0.017 0.000 0.287 189 V C 0.773 177.267 176.094 0.667 0.000 1.015 189 V CA -0.115 62.510 62.300 0.541 0.000 0.834 189 V CB 1.192 33.355 31.823 0.568 0.000 1.001 189 V HN 0.984 nan 8.190 nan 0.000 0.428 190 T N 1.347 116.215 114.554 0.525 0.000 2.788 190 T HA 0.523 4.862 4.350 -0.017 0.000 0.280 190 T C -0.336 174.243 174.700 -0.202 0.000 0.984 190 T CA -0.385 61.871 62.100 0.260 0.000 0.972 190 T CB 1.218 70.262 68.868 0.294 0.000 1.039 190 T HN 0.857 nan 8.240 nan 0.000 0.530 191 H N -0.302 118.212 119.070 -0.926 0.000 2.856 191 H HA 0.467 5.012 4.556 -0.018 0.000 0.355 191 H C -1.669 173.029 175.328 -1.050 0.000 1.079 191 H CA -0.922 54.468 56.048 -1.097 0.000 1.240 191 H CB 1.134 29.776 29.762 -1.867 0.000 1.701 191 H HN 0.892 nan 8.280 nan 0.000 0.527 192 H N 4.624 123.695 119.070 0.002 0.000 3.177 192 H HA 0.234 4.780 4.556 -0.017 0.000 0.314 192 H C -2.790 172.515 175.328 -0.038 0.000 1.059 192 H CA -1.800 54.239 56.048 -0.014 0.000 1.515 192 H CB 1.405 31.124 29.762 -0.072 0.000 1.672 192 H HN 0.537 nan 8.280 nan 0.000 0.514 193 P HA 0.044 nan 4.420 nan 0.000 0.267 193 P C 0.572 177.872 177.300 0.001 0.000 1.209 193 P CA -0.060 63.053 63.100 0.022 0.000 0.763 193 P CB 1.407 33.129 31.700 0.035 0.000 0.816 194 R N 1.780 122.260 120.500 -0.035 0.000 2.164 194 R HA 0.245 4.575 4.340 -0.017 0.000 0.198 194 R C 0.503 176.783 176.300 -0.034 0.000 1.028 194 R CA 0.512 56.588 56.100 -0.040 0.000 1.083 194 R CB 0.438 30.698 30.300 -0.067 0.000 1.026 194 R HN 0.469 nan 8.270 nan 0.000 0.514 195 S N -0.757 114.921 115.700 -0.037 0.000 2.752 195 S HA 0.341 4.800 4.470 -0.017 0.000 0.284 195 S C -1.782 172.803 174.600 -0.026 0.000 1.189 195 S CA -0.788 57.395 58.200 -0.029 0.000 0.835 195 S CB 1.457 64.637 63.200 -0.034 0.000 1.192 195 S HN 0.076 nan 8.310 nan 0.000 0.506 196 K N 1.039 121.427 120.400 -0.020 0.000 2.379 196 K HA 0.374 4.684 4.320 -0.017 0.000 0.284 196 K C 0.943 177.530 176.600 -0.021 0.000 1.044 196 K CA 1.061 57.339 56.287 -0.016 0.000 0.974 196 K CB 0.575 33.068 32.500 -0.011 0.000 0.962 196 K HN 1.055 nan 8.250 nan 0.000 0.474 197 G N 2.984 111.771 108.800 -0.022 0.000 2.176 197 G HA2 -0.248 3.702 3.960 -0.017 0.000 0.253 197 G HA3 -0.248 3.702 3.960 -0.017 0.000 0.253 197 G C -0.120 174.754 174.900 -0.043 0.000 0.979 197 G CA 0.101 45.187 45.100 -0.025 0.000 0.641 197 G HN 0.610 nan 8.290 nan 0.000 0.530 198 E N -0.936 119.230 120.200 -0.057 0.000 2.393 198 E HA 0.679 5.019 4.350 -0.017 0.000 0.273 198 E C -0.349 176.181 176.600 -0.117 0.000 0.918 198 E CA -0.585 55.759 56.400 -0.092 0.000 0.773 198 E CB 3.092 32.739 29.700 -0.088 0.000 1.275 198 E HN 0.873 nan 8.360 nan 0.000 0.451 199 V N -1.916 117.885 119.914 -0.187 0.000 3.114 199 V HA 0.647 4.757 4.120 -0.017 0.000 0.308 199 V C -0.567 175.360 176.094 -0.277 0.000 1.168 199 V CA -0.712 61.449 62.300 -0.231 0.000 1.015 199 V CB 1.936 33.536 31.823 -0.371 0.000 1.050 199 V HN 0.616 nan 8.190 nan 0.000 0.433 200 T N 4.176 118.599 114.554 -0.219 0.000 2.799 200 T HA 0.649 4.989 4.350 -0.017 0.000 0.286 200 T C -0.315 174.231 174.700 -0.258 0.000 0.973 200 T CA -0.197 61.772 62.100 -0.218 0.000 1.035 200 T CB 0.705 69.510 68.868 -0.104 0.000 0.932 200 T HN 0.615 nan 8.240 nan 0.000 0.469 201 L N 3.765 124.767 121.223 -0.368 0.000 2.282 201 L HA 0.601 4.931 4.340 -0.017 0.000 0.288 201 L C 0.296 177.141 176.870 -0.042 0.000 1.033 201 L CA -0.823 53.851 54.840 -0.277 0.000 0.807 201 L CB 1.337 43.112 42.059 -0.473 0.000 1.209 201 L HN 0.426 nan 8.230 nan 0.000 0.423 202 R N 2.700 123.299 120.500 0.165 0.000 2.337 202 R HA 0.340 4.670 4.340 -0.017 0.000 0.319 202 R C -1.058 175.413 176.300 0.286 0.000 0.954 202 R CA -0.316 55.857 56.100 0.122 0.000 0.840 202 R CB 1.217 31.409 30.300 -0.181 0.000 1.164 202 R HN 0.679 nan 8.270 nan 0.000 0.472 203 c N 6.676 125.508 118.600 0.387 0.000 2.482 203 c HA 0.435 4.995 4.570 -0.017 0.000 0.378 203 c C -0.865 173.289 174.090 0.106 0.000 1.284 203 c CA -0.444 56.005 56.329 0.200 0.000 1.826 203 c CB -0.857 41.608 42.510 -0.076 0.000 2.473 203 c HN 0.832 nan 8.230 nan 0.000 0.562 204 W N 4.218 125.516 121.300 -0.004 0.000 2.520 204 W HA 0.605 5.254 4.660 -0.019 0.000 0.323 204 W C -0.048 176.490 176.519 0.032 0.000 1.062 204 W CA -0.544 56.825 57.345 0.041 0.000 1.215 204 W CB 1.096 30.472 29.460 -0.140 0.000 1.340 204 W HN 0.854 nan 8.180 nan 0.000 0.516 205 A N 4.462 127.487 122.820 0.342 0.000 2.303 205 A HA 0.931 5.240 4.320 -0.017 0.000 0.320 205 A C -1.155 176.745 177.584 0.527 0.000 1.192 205 A CA -0.534 51.673 52.037 0.282 0.000 0.821 205 A CB 0.480 19.489 19.000 0.014 0.000 1.188 205 A HN 0.713 nan 8.150 nan 0.000 0.492 206 L N 1.029 122.528 121.223 0.461 0.000 2.359 206 L HA 0.748 5.078 4.340 -0.017 0.000 0.256 206 L C 1.131 178.184 176.870 0.305 0.000 1.026 206 L CA -0.480 54.589 54.840 0.382 0.000 0.828 206 L CB 1.875 44.099 42.059 0.274 0.000 1.406 206 L HN 1.177 nan 8.230 nan 0.000 0.413 207 G N 1.147 110.028 108.800 0.135 0.000 2.258 207 G HA2 -0.301 3.649 3.960 -0.017 0.000 0.274 207 G HA3 -0.301 3.649 3.960 -0.017 0.000 0.274 207 G C -0.315 174.691 174.900 0.177 0.000 1.021 207 G CA 0.821 45.981 45.100 0.099 0.000 0.798 207 G HN 0.571 nan 8.290 nan 0.000 0.507 208 F N -1.445 118.575 119.950 0.118 0.000 2.432 208 F HA 0.857 5.375 4.527 -0.016 0.000 0.329 208 F C -0.317 175.650 175.800 0.279 0.000 1.076 208 F CA -2.600 55.466 58.000 0.111 0.000 1.018 208 F CB 1.344 40.239 39.000 -0.174 0.000 1.201 208 F HN 0.226 nan 8.300 nan 0.000 0.489 209 Y N 2.886 123.448 120.300 0.436 0.000 2.436 209 Y HA 0.517 5.057 4.550 -0.018 0.000 0.327 209 Y C -3.127 173.082 175.900 0.515 0.000 1.138 209 Y CA -2.511 55.841 58.100 0.420 0.000 1.042 209 Y CB 2.124 40.724 38.460 0.232 0.000 1.302 209 Y HN 0.457 nan 8.280 nan 0.000 0.439 210 P HA 0.339 nan 4.420 nan 0.000 0.286 210 P C -0.212 177.176 177.300 0.146 0.000 1.293 210 P CA 0.482 63.194 63.100 -0.646 0.000 0.770 210 P CB 0.861 32.263 31.700 -0.497 0.000 1.206 211 A N -1.184 121.606 122.820 -0.049 0.000 2.072 211 A HA -0.015 4.294 4.320 -0.017 0.000 0.216 211 A C 0.547 178.152 177.584 0.036 0.000 1.156 211 A CA 0.771 52.682 52.037 -0.209 0.000 0.701 211 A CB -1.046 17.340 19.000 -1.023 0.000 0.816 211 A HN 0.451 nan 8.150 nan 0.000 0.458 212 D N 0.005 120.419 120.400 0.023 0.000 2.487 212 D HA 0.319 4.948 4.640 -0.017 0.000 0.243 212 D C -0.547 175.808 176.300 0.092 0.000 1.154 212 D CA 1.061 55.086 54.000 0.041 0.000 0.876 212 D CB 1.007 41.822 40.800 0.024 0.000 1.161 212 D HN 0.384 nan 8.370 nan 0.000 0.478 213 I N 0.617 121.175 120.570 -0.020 0.000 2.882 213 I HA 0.109 4.268 4.170 -0.017 0.000 0.298 213 I C -1.275 174.800 176.117 -0.071 0.000 1.462 213 I CA -0.320 60.905 61.300 -0.126 0.000 1.000 213 I CB 2.378 40.034 38.000 -0.573 0.000 1.340 213 I HN 0.121 nan 8.210 nan 0.000 0.462 214 T N 6.509 121.059 114.554 -0.006 0.000 2.841 214 T HA 0.652 4.992 4.350 -0.017 0.000 0.283 214 T C -1.025 173.727 174.700 0.087 0.000 1.000 214 T CA -0.388 61.732 62.100 0.034 0.000 0.977 214 T CB 1.464 70.349 68.868 0.027 0.000 0.979 214 T HN 0.199 nan 8.240 nan 0.000 0.446 215 L N 3.489 124.730 121.223 0.029 0.000 2.329 215 L HA 0.767 5.097 4.340 -0.017 0.000 0.279 215 L C 0.569 177.465 176.870 0.044 0.000 1.014 215 L CA -0.291 54.556 54.840 0.011 0.000 0.814 215 L CB 1.939 43.975 42.059 -0.039 0.000 1.257 215 L HN 0.884 nan 8.230 nan 0.000 0.424 216 T N -2.217 112.351 114.554 0.023 0.000 2.883 216 T HA 0.674 5.014 4.350 -0.017 0.000 0.301 216 T C -1.257 173.428 174.700 -0.024 0.000 1.158 216 T CA -0.802 61.342 62.100 0.074 0.000 1.007 216 T CB 1.183 70.145 68.868 0.157 0.000 1.186 216 T HN 0.370 nan 8.240 nan 0.000 0.499 217 W N 0.285 121.654 121.300 0.115 0.000 2.844 217 W HA 0.654 5.303 4.660 -0.018 0.000 0.340 217 W C -0.300 176.297 176.519 0.130 0.000 1.093 217 W CA -0.612 56.812 57.345 0.131 0.000 1.212 217 W CB 2.383 31.925 29.460 0.137 0.000 1.422 217 W HN 0.718 nan 8.180 nan 0.000 0.515 218 Q N 2.081 122.164 119.800 0.471 0.000 2.423 218 Q HA 0.599 4.929 4.340 -0.017 0.000 0.278 218 Q C -1.760 174.361 176.000 0.202 0.000 1.097 218 Q CA -1.399 54.562 55.803 0.263 0.000 0.809 218 Q CB 3.062 31.899 28.738 0.164 0.000 1.391 218 Q HN 0.361 nan 8.270 nan 0.000 0.428 219 L N 2.787 124.024 121.223 0.023 0.000 2.377 219 L HA 0.438 4.768 4.340 -0.017 0.000 0.270 219 L C -1.027 175.767 176.870 -0.125 0.000 0.991 219 L CA -0.086 54.618 54.840 -0.227 0.000 0.851 219 L CB 0.963 42.821 42.059 -0.336 0.000 1.218 219 L HN 0.590 nan 8.230 nan 0.000 0.420 220 N N 4.500 123.134 118.700 -0.110 0.000 2.707 220 N HA -0.229 4.501 4.740 -0.017 0.000 0.253 220 N C 1.030 176.529 175.510 -0.017 0.000 0.998 220 N CA 1.414 54.432 53.050 -0.054 0.000 0.751 220 N CB -1.071 37.374 38.487 -0.069 0.000 0.920 220 N HN 1.229 nan 8.380 nan 0.000 0.539 221 G N -1.105 107.699 108.800 0.008 0.000 2.258 221 G HA2 -0.317 3.632 3.960 -0.017 0.000 0.233 221 G HA3 -0.317 3.632 3.960 -0.017 0.000 0.233 221 G C -0.256 174.663 174.900 0.032 0.000 1.006 221 G CA 0.291 45.405 45.100 0.024 0.000 0.620 221 G HN 0.494 nan 8.290 nan 0.000 0.511 222 E N 2.203 122.418 120.200 0.024 0.000 2.001 222 E HA 0.257 4.596 4.350 -0.017 0.000 0.279 222 E C 0.338 176.976 176.600 0.062 0.000 1.045 222 E CA -0.282 56.138 56.400 0.032 0.000 0.833 222 E CB 0.155 29.864 29.700 0.015 0.000 1.077 222 E HN 0.559 nan 8.360 nan 0.000 0.397 223 E N 3.043 123.287 120.200 0.072 0.000 2.467 223 E HA -0.018 4.322 4.350 -0.017 0.000 0.264 223 E C -0.069 176.598 176.600 0.111 0.000 1.020 223 E CA 0.365 56.827 56.400 0.104 0.000 0.945 223 E CB 0.853 30.603 29.700 0.083 0.000 0.942 223 E HN 0.398 nan 8.360 nan 0.000 0.449 224 L N 1.545 122.864 121.223 0.159 0.000 2.322 224 L HA 0.199 4.528 4.340 -0.017 0.000 0.279 224 L C 1.154 178.098 176.870 0.123 0.000 1.036 224 L CA 0.077 55.004 54.840 0.145 0.000 0.807 224 L CB 1.575 43.748 42.059 0.191 0.000 1.226 224 L HN 0.709 nan 8.230 nan 0.000 0.433 225 T N -1.948 112.656 114.554 0.083 0.000 3.254 225 T HA 0.147 4.487 4.350 -0.017 0.000 0.267 225 T C 0.420 175.148 174.700 0.046 0.000 0.946 225 T CA -0.371 61.765 62.100 0.060 0.000 0.991 225 T CB 0.099 68.992 68.868 0.041 0.000 1.205 225 T HN 0.394 nan 8.240 nan 0.000 0.494 226 Q N 1.712 121.536 119.800 0.040 0.000 2.267 226 Q HA 0.503 4.833 4.340 -0.017 0.000 0.255 226 Q C -0.358 175.659 176.000 0.029 0.000 0.923 226 Q CA 0.401 56.221 55.803 0.028 0.000 0.925 226 Q CB 1.267 30.018 28.738 0.022 0.000 1.195 226 Q HN 0.492 nan 8.270 nan 0.000 0.417 227 D N 0.864 121.274 120.400 0.017 0.000 2.839 227 D HA -0.197 4.433 4.640 -0.017 0.000 0.194 227 D C -0.609 175.692 176.300 0.002 0.000 0.988 227 D CA 0.649 54.648 54.000 -0.001 0.000 1.009 227 D CB -0.634 40.156 40.800 -0.017 0.000 1.067 227 D HN 0.576 nan 8.370 nan 0.000 0.444 228 M N 1.767 121.392 119.600 0.041 0.000 2.193 228 M HA 0.274 4.743 4.480 -0.017 0.000 0.342 228 M C -0.134 176.212 176.300 0.077 0.000 1.413 228 M CA 0.134 55.484 55.300 0.083 0.000 1.191 228 M CB 0.688 33.364 32.600 0.126 0.000 1.633 228 M HN 0.077 nan 8.290 nan 0.000 0.458 229 E N 3.806 124.064 120.200 0.098 0.000 2.319 229 E HA 0.588 4.927 4.350 -0.017 0.000 0.268 229 E C -1.237 175.464 176.600 0.169 0.000 1.050 229 E CA -0.635 55.841 56.400 0.126 0.000 0.878 229 E CB 0.892 30.695 29.700 0.171 0.000 1.066 229 E HN 0.654 nan 8.360 nan 0.000 0.406 230 L N -0.019 121.187 121.223 -0.028 0.000 2.654 230 L HA 0.684 5.014 4.340 -0.017 0.000 0.257 230 L C -1.239 175.185 176.870 -0.744 0.000 1.093 230 L CA -1.118 53.528 54.840 -0.324 0.000 0.903 230 L CB 0.649 42.612 42.059 -0.159 0.000 1.520 230 L HN 0.240 nan 8.230 nan 0.000 0.402 231 V N -2.752 116.590 119.914 -0.953 0.000 2.876 231 V HA 0.710 4.820 4.120 -0.017 0.000 0.312 231 V C -0.390 175.460 176.094 -0.407 0.000 1.085 231 V CA -0.687 61.194 62.300 -0.699 0.000 0.945 231 V CB 1.618 32.900 31.823 -0.901 0.000 1.017 231 V HN 0.832 nan 8.190 nan 0.000 0.428 232 E N 1.776 121.825 120.200 -0.251 0.000 2.608 232 E HA 0.076 4.416 4.350 -0.017 0.000 0.259 232 E C 0.525 177.053 176.600 -0.119 0.000 0.951 232 E CA 0.475 56.786 56.400 -0.149 0.000 0.945 232 E CB 0.229 29.869 29.700 -0.099 0.000 0.916 232 E HN 0.870 nan 8.360 nan 0.000 0.477 233 T N 4.294 118.809 114.554 -0.065 0.000 2.946 233 T HA 0.186 4.525 4.350 -0.017 0.000 0.311 233 T C 0.513 175.237 174.700 0.040 0.000 1.063 233 T CA 0.164 62.267 62.100 0.004 0.000 1.139 233 T CB 0.185 69.049 68.868 -0.007 0.000 0.994 233 T HN 0.354 nan 8.240 nan 0.000 0.547 234 R N 1.964 122.535 120.500 0.118 0.000 2.651 234 R HA 0.552 4.882 4.340 -0.017 0.000 0.278 234 R C -3.344 173.081 176.300 0.207 0.000 1.010 234 R CA -2.410 53.773 56.100 0.140 0.000 0.896 234 R CB 0.831 31.184 30.300 0.088 0.000 1.211 234 R HN 0.254 nan 8.270 nan 0.000 0.456 235 P HA 0.084 nan 4.420 nan 0.000 0.276 235 P C -0.054 177.220 177.300 -0.042 0.000 1.235 235 P CA -0.245 62.851 63.100 -0.007 0.000 0.772 235 P CB 1.399 33.091 31.700 -0.012 0.000 0.871 236 A N 3.364 126.112 122.820 -0.119 0.000 2.014 236 A HA 0.273 4.582 4.320 -0.017 0.000 0.218 236 A C 1.644 179.195 177.584 -0.055 0.000 1.163 236 A CA 1.362 53.364 52.037 -0.058 0.000 0.652 236 A CB -1.301 17.654 19.000 -0.075 0.000 0.808 236 A HN 0.694 nan 8.150 nan 0.000 0.449 237 G N -0.302 108.442 108.800 -0.095 0.000 2.163 237 G HA2 -0.211 3.738 3.960 -0.017 0.000 0.213 237 G HA3 -0.211 3.738 3.960 -0.017 0.000 0.213 237 G C 0.090 174.942 174.900 -0.081 0.000 0.991 237 G CA 0.739 45.796 45.100 -0.072 0.000 0.653 237 G HN 0.804 nan 8.290 nan 0.000 0.518 238 D N -0.940 119.395 120.400 -0.107 0.000 2.479 238 D HA 0.458 5.088 4.640 -0.017 0.000 0.218 238 D C 1.662 177.880 176.300 -0.136 0.000 1.177 238 D CA 0.514 54.455 54.000 -0.098 0.000 0.830 238 D CB -0.139 40.619 40.800 -0.071 0.000 1.014 238 D HN 1.480 nan 8.370 nan 0.000 0.503 239 G N 0.055 108.737 108.800 -0.196 0.000 2.232 239 G HA2 -0.245 3.704 3.960 -0.017 0.000 0.226 239 G HA3 -0.245 3.704 3.960 -0.017 0.000 0.226 239 G C 0.564 175.250 174.900 -0.357 0.000 0.996 239 G CA 0.289 45.239 45.100 -0.250 0.000 0.626 239 G HN 0.788 nan 8.290 nan 0.000 0.509 240 T N -1.317 113.036 114.554 -0.334 0.000 2.910 240 T HA 0.806 5.146 4.350 -0.017 0.000 0.279 240 T C -0.181 174.124 174.700 -0.658 0.000 0.989 240 T CA -0.695 61.188 62.100 -0.362 0.000 0.968 240 T CB 2.030 70.813 68.868 -0.140 0.000 1.135 240 T HN 0.413 nan 8.240 nan 0.000 0.562 241 F N -0.096 119.587 119.950 -0.445 0.000 2.593 241 F HA 0.587 5.103 4.527 -0.019 0.000 0.320 241 F C 0.274 175.570 175.800 -0.841 0.000 1.060 241 F CA -0.933 56.691 58.000 -0.626 0.000 0.940 241 F CB 2.352 40.938 39.000 -0.690 0.000 1.268 241 F HN 0.618 nan 8.300 nan 0.000 0.475 242 Q N 1.110 120.816 119.800 -0.156 0.000 2.433 242 Q HA 0.709 5.039 4.340 -0.017 0.000 0.279 242 Q C -1.376 174.812 176.000 0.314 0.000 1.105 242 Q CA -1.340 54.555 55.803 0.154 0.000 0.815 242 Q CB 3.672 32.561 28.738 0.253 0.000 1.403 242 Q HN 0.531 nan 8.270 nan 0.000 0.435 243 K N 1.081 121.728 120.400 0.411 0.000 2.587 243 K HA 0.454 4.764 4.320 -0.017 0.000 0.276 243 K C -1.902 174.795 176.600 0.160 0.000 0.956 243 K CA -0.595 55.785 56.287 0.155 0.000 0.857 243 K CB 1.979 34.570 32.500 0.152 0.000 1.431 243 K HN 0.819 nan 8.250 nan 0.000 0.420 244 W N 0.619 121.852 121.300 -0.111 0.000 3.040 244 W HA 0.840 5.490 4.660 -0.017 0.000 0.344 244 W C -1.806 174.616 176.519 -0.162 0.000 1.201 244 W CA -1.143 56.049 57.345 -0.256 0.000 1.119 244 W CB 1.274 30.264 29.460 -0.785 0.000 1.478 244 W HN 0.688 nan 8.180 nan 0.000 0.586 245 A N 1.637 124.722 122.820 0.442 0.000 2.486 245 A HA 0.717 5.027 4.320 -0.017 0.000 0.300 245 A C -0.940 177.021 177.584 0.628 0.000 1.048 245 A CA -0.341 51.974 52.037 0.463 0.000 0.696 245 A CB 1.666 20.830 19.000 0.274 0.000 1.278 245 A HN 1.031 nan 8.150 nan 0.000 0.405 246 S N 0.143 116.138 115.700 0.492 0.000 2.595 246 S HA 0.883 5.343 4.470 -0.017 0.000 0.281 246 S C -0.612 173.952 174.600 -0.059 0.000 1.117 246 S CA -0.068 58.253 58.200 0.201 0.000 0.873 246 S CB 1.386 64.594 63.200 0.013 0.000 1.108 246 S HN 2.120 nan 8.310 nan 0.000 0.477 247 V N -0.526 119.132 119.914 -0.427 0.000 3.078 247 V HA 0.934 5.044 4.120 -0.017 0.000 0.311 247 V C -0.043 175.782 176.094 -0.449 0.000 1.138 247 V CA -0.693 61.331 62.300 -0.460 0.000 1.007 247 V CB 1.040 32.438 31.823 -0.708 0.000 1.045 247 V HN 1.523 nan 8.190 nan 0.000 0.432 248 V N 0.863 120.581 119.914 -0.327 0.000 2.532 248 V HA 0.970 5.080 4.120 -0.017 0.000 0.295 248 V C -0.557 175.328 176.094 -0.348 0.000 1.041 248 V CA -0.447 61.668 62.300 -0.309 0.000 0.926 248 V CB 1.433 33.144 31.823 -0.186 0.000 0.992 248 V HN 0.991 nan 8.190 nan 0.000 0.457 249 V N 5.504 125.192 119.914 -0.376 0.000 2.851 249 V HA 0.511 4.621 4.120 -0.017 0.000 0.307 249 V C -2.595 173.350 176.094 -0.249 0.000 1.129 249 V CA -1.358 60.684 62.300 -0.431 0.000 0.932 249 V CB 2.696 34.021 31.823 -0.830 0.000 1.024 249 V HN 0.941 nan 8.190 nan 0.000 0.426 250 P HA 0.183 nan 4.420 nan 0.000 0.271 250 P C -0.124 177.129 177.300 -0.078 0.000 1.218 250 P CA -0.309 62.747 63.100 -0.074 0.000 0.780 250 P CB 0.689 32.380 31.700 -0.015 0.000 0.901 251 L N 2.412 123.593 121.223 -0.071 0.000 2.601 251 L HA 0.056 4.385 4.340 -0.017 0.000 0.277 251 L C 1.411 178.272 176.870 -0.016 0.000 1.219 251 L CA 1.713 56.517 54.840 -0.060 0.000 0.915 251 L CB -0.784 41.257 42.059 -0.030 0.000 1.160 251 L HN 0.876 nan 8.230 nan 0.000 0.494 252 G N 3.814 112.612 108.800 -0.003 0.000 2.195 252 G HA2 -0.231 3.719 3.960 -0.017 0.000 0.246 252 G HA3 -0.231 3.719 3.960 -0.017 0.000 0.246 252 G C 0.753 175.695 174.900 0.070 0.000 0.984 252 G CA 0.099 45.227 45.100 0.048 0.000 0.633 252 G HN 0.613 nan 8.290 nan 0.000 0.525 253 K N 0.766 121.207 120.400 0.069 0.000 2.414 253 K HA 0.162 4.472 4.320 -0.017 0.000 0.204 253 K C 1.835 178.572 176.600 0.228 0.000 1.026 253 K CA 0.547 56.917 56.287 0.139 0.000 1.108 253 K CB 0.481 33.079 32.500 0.162 0.000 0.855 253 K HN 0.725 nan 8.250 nan 0.000 0.517 254 E N 0.494 120.779 120.200 0.141 0.000 2.268 254 E HA -0.162 4.177 4.350 -0.017 0.000 0.195 254 E C 1.055 177.857 176.600 0.337 0.000 0.995 254 E CA 0.813 57.301 56.400 0.147 0.000 0.836 254 E CB 0.066 29.754 29.700 -0.021 0.000 0.763 254 E HN 0.211 nan 8.360 nan 0.000 0.491 255 Q N 1.054 121.032 119.800 0.297 0.000 2.444 255 Q HA -0.022 4.308 4.340 -0.017 0.000 0.206 255 Q C 0.395 176.522 176.000 0.212 0.000 0.948 255 Q CA 0.705 56.663 55.803 0.258 0.000 0.946 255 Q CB 0.058 28.904 28.738 0.179 0.000 1.027 255 Q HN 0.432 nan 8.270 nan 0.000 0.513 256 N N -1.791 117.037 118.700 0.212 0.000 2.338 256 N HA 0.028 4.757 4.740 -0.017 0.000 0.251 256 N C -1.092 174.418 175.510 0.001 0.000 1.199 256 N CA -0.219 52.885 53.050 0.090 0.000 0.879 256 N CB -0.094 38.403 38.487 0.017 0.000 1.159 256 N HN -0.082 nan 8.380 nan 0.000 0.514 257 Y N 0.721 121.118 120.300 0.162 0.000 2.341 257 Y HA 0.537 5.076 4.550 -0.017 0.000 0.337 257 Y C 0.577 176.723 175.900 0.411 0.000 1.014 257 Y CA -0.859 57.394 58.100 0.255 0.000 1.111 257 Y CB 1.728 40.290 38.460 0.170 0.000 1.194 257 Y HN 0.081 nan 8.280 nan 0.000 0.462 258 T N -0.421 114.430 114.554 0.494 0.000 2.887 258 T HA 0.516 4.856 4.350 -0.017 0.000 0.288 258 T C -0.883 173.850 174.700 0.055 0.000 1.021 258 T CA -0.830 61.439 62.100 0.281 0.000 1.000 258 T CB 1.316 70.259 68.868 0.125 0.000 1.034 258 T HN 0.748 nan 8.240 nan 0.000 0.467 259 c N 3.456 121.867 118.600 -0.315 0.000 2.355 259 c HA 0.748 5.308 4.570 -0.017 0.000 0.332 259 c C -0.074 173.802 174.090 -0.356 0.000 1.255 259 c CA -0.617 55.288 56.329 -0.707 0.000 1.792 259 c CB 0.020 41.878 42.510 -1.088 0.000 2.300 259 c HN 0.945 nan 8.230 nan 0.000 0.515 260 R N 4.228 124.544 120.500 -0.307 0.000 2.562 260 R HA 0.703 5.032 4.340 -0.017 0.000 0.298 260 R C -1.435 174.659 176.300 -0.344 0.000 0.961 260 R CA -0.472 55.440 56.100 -0.312 0.000 0.881 260 R CB 2.120 32.292 30.300 -0.215 0.000 1.159 260 R HN 0.628 nan 8.270 nan 0.000 0.450 261 V N 4.336 123.991 119.914 -0.432 0.000 2.540 261 V HA 0.423 4.533 4.120 -0.017 0.000 0.302 261 V C -1.247 174.613 176.094 -0.390 0.000 1.035 261 V CA -0.826 61.292 62.300 -0.303 0.000 0.873 261 V CB 1.569 33.267 31.823 -0.209 0.000 0.992 261 V HN 0.582 nan 8.190 nan 0.000 0.428 262 Y N 3.402 123.651 120.300 -0.084 0.000 2.331 262 Y HA 0.668 5.208 4.550 -0.018 0.000 0.334 262 Y C 0.004 175.905 175.900 0.001 0.000 0.960 262 Y CA -0.512 57.564 58.100 -0.039 0.000 1.130 262 Y CB 1.287 39.724 38.460 -0.038 0.000 1.164 262 Y HN 0.693 nan 8.280 nan 0.000 0.458 263 H N 2.100 121.176 119.070 0.010 0.000 3.038 263 H HA 0.200 4.745 4.556 -0.018 0.000 0.362 263 H C -0.934 174.395 175.328 0.002 0.000 1.167 263 H CA -0.926 55.102 56.048 -0.033 0.000 1.197 263 H CB 1.984 31.690 29.762 -0.093 0.000 1.840 263 H HN 0.882 nan 8.280 nan 0.000 0.540 264 E N 2.327 122.326 120.200 -0.336 0.000 2.418 264 E HA 0.204 4.544 4.350 -0.017 0.000 0.261 264 E C 0.670 177.028 176.600 -0.404 0.000 1.070 264 E CA 0.639 56.855 56.400 -0.307 0.000 0.931 264 E CB 0.847 30.399 29.700 -0.248 0.000 0.954 264 E HN 0.894 nan 8.360 nan 0.000 0.439 265 G N 1.872 110.573 108.800 -0.164 0.000 2.225 265 G HA2 -0.264 3.686 3.960 -0.017 0.000 0.254 265 G HA3 -0.264 3.686 3.960 -0.017 0.000 0.254 265 G C -0.043 174.862 174.900 0.008 0.000 0.988 265 G CA 0.196 45.253 45.100 -0.073 0.000 0.625 265 G HN 0.452 nan 8.290 nan 0.000 0.527 266 L N 2.393 123.622 121.223 0.009 0.000 2.360 266 L HA 0.437 4.766 4.340 -0.017 0.000 0.276 266 L C 0.107 176.983 176.870 0.010 0.000 1.121 266 L CA -1.516 53.344 54.840 0.033 0.000 0.845 266 L CB 0.926 43.008 42.059 0.040 0.000 1.143 266 L HN -0.003 nan 8.230 nan 0.000 0.452 267 P HA -0.056 nan 4.420 nan 0.000 0.214 267 P C -0.242 177.058 177.300 0.002 0.000 1.162 267 P CA 1.013 64.117 63.100 0.006 0.000 0.879 267 P CB 0.454 32.159 31.700 0.008 0.000 0.786 268 E N -0.932 119.264 120.200 -0.007 0.000 2.263 268 E HA 0.388 4.727 4.350 -0.017 0.000 0.264 268 E C -2.542 174.029 176.600 -0.047 0.000 0.923 268 E CA -2.739 53.651 56.400 -0.018 0.000 0.802 268 E CB 0.909 30.595 29.700 -0.023 0.000 1.228 268 E HN -0.066 nan 8.360 nan 0.000 0.417 269 P HA -0.058 nan 4.420 nan 0.000 0.261 269 P C -0.683 176.476 177.300 -0.235 0.000 1.173 269 P CA 0.552 63.510 63.100 -0.237 0.000 0.760 269 P CB 0.320 31.805 31.700 -0.359 0.000 0.783 270 L N 2.847 123.914 121.223 -0.259 0.000 2.436 270 L HA 0.321 4.650 4.340 -0.017 0.000 0.265 270 L C 0.817 177.558 176.870 -0.215 0.000 1.168 270 L CA 0.613 55.343 54.840 -0.183 0.000 0.815 270 L CB 0.527 42.501 42.059 -0.141 0.000 1.109 270 L HN 0.330 nan 8.230 nan 0.000 0.462 271 T N 3.982 118.457 114.554 -0.133 0.000 2.921 271 T HA 0.698 5.038 4.350 -0.017 0.000 0.297 271 T C -0.961 173.702 174.700 -0.063 0.000 1.013 271 T CA -0.508 61.526 62.100 -0.109 0.000 0.990 271 T CB 1.351 70.175 68.868 -0.073 0.000 1.023 271 T HN 0.476 nan 8.240 nan 0.000 0.447 272 L N 0.851 122.040 121.223 -0.056 0.000 2.582 272 L HA 0.892 5.222 4.340 -0.017 0.000 0.257 272 L C -1.258 175.643 176.870 0.051 0.000 0.974 272 L CA -1.540 53.299 54.840 -0.001 0.000 0.851 272 L CB 2.213 44.279 42.059 0.012 0.000 1.424 272 L HN 0.559 nan 8.230 nan 0.000 0.412 273 R N 0.143 120.716 120.500 0.121 0.000 2.905 273 R HA 0.458 4.788 4.340 -0.017 0.000 0.260 273 R C -1.253 175.214 176.300 0.277 0.000 1.086 273 R CA -0.752 55.499 56.100 0.251 0.000 0.978 273 R CB 1.240 31.695 30.300 0.259 0.000 1.215 273 R HN 0.819 nan 8.270 nan 0.000 0.480 274 W N 2.916 124.347 121.300 0.218 0.000 2.264 274 W HA 0.084 4.734 4.660 -0.018 0.000 0.331 274 W C -1.153 175.450 176.519 0.139 0.000 1.364 274 W CA 0.594 58.053 57.345 0.189 0.000 1.253 274 W CB 0.612 30.182 29.460 0.182 0.000 1.215 274 W HN 0.799 nan 8.180 nan 0.000 0.561 275 E N 5.418 124.998 120.200 -1.034 0.000 2.388 275 E HA 0.341 4.681 4.350 -0.017 0.000 0.289 275 E C -2.712 173.152 176.600 -1.227 0.000 0.944 275 E CA -1.703 53.979 56.400 -1.197 0.000 0.792 275 E CB 0.997 30.413 29.700 -0.474 0.000 1.239 275 E HN 0.100 nan 8.360 nan 0.000 0.412 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.781 63.100 -0.532 0.000 0.800 276 P CB 0.000 31.540 31.700 -0.266 0.000 0.726