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 1ffp_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 0.000 177.198 177.300 -0.171 0.000 1.155 2 P CA 0.000 62.987 63.100 -0.188 0.000 0.800 2 P CB 0.000 31.628 31.700 -0.119 0.000 0.726 3 H N 1.627 120.712 119.070 0.025 0.000 2.935 3 H HA 0.437 5.158 4.556 0.275 0.000 0.376 3 H C 0.757 176.080 175.328 -0.008 0.000 1.307 3 H CA 1.191 57.228 56.048 -0.018 0.000 1.442 3 H CB 0.507 30.218 29.762 -0.086 0.000 1.427 3 H HN 0.353 nan 8.280 nan 0.000 0.615 4 S N 0.097 115.873 115.700 0.127 0.000 2.586 4 S HA 0.451 5.087 4.470 0.277 0.000 0.277 4 S C -0.862 173.789 174.600 0.086 0.000 1.131 4 S CA -1.098 57.159 58.200 0.095 0.000 0.848 4 S CB 2.047 65.290 63.200 0.072 0.000 1.091 4 S HN 0.619 nan 8.310 nan 0.000 0.453 5 M N 2.013 121.693 119.600 0.133 0.000 2.395 5 M HA 0.730 5.376 4.480 0.277 0.000 0.307 5 M C -1.606 174.852 176.300 0.263 0.000 1.091 5 M CA -0.332 55.080 55.300 0.186 0.000 0.919 5 M CB 1.631 34.382 32.600 0.252 0.000 1.662 5 M HN 0.825 nan 8.290 nan 0.000 0.440 6 R N 3.292 123.948 120.500 0.260 0.000 2.626 6 R HA 0.409 4.915 4.340 0.277 0.000 0.274 6 R C -2.202 174.234 176.300 0.227 0.000 1.031 6 R CA -0.597 55.698 56.100 0.325 0.000 0.898 6 R CB 1.891 32.336 30.300 0.241 0.000 1.222 6 R HN 0.771 nan 8.270 nan 0.000 0.455 7 Y N 1.616 122.172 120.300 0.426 0.000 2.326 7 Y HA 0.431 5.069 4.550 0.146 0.000 0.331 7 Y C -0.437 175.799 175.900 0.560 0.000 0.962 7 Y CA -0.600 57.720 58.100 0.366 0.000 1.167 7 Y CB 1.399 40.009 38.460 0.250 0.000 1.148 7 Y HN 0.328 nan 8.280 nan 0.000 0.463 8 F N 3.001 123.091 119.950 0.234 0.000 2.334 8 F HA 0.388 5.038 4.527 0.206 0.000 0.367 8 F C 0.124 175.987 175.800 0.105 0.000 1.115 8 F CA -1.547 56.566 58.000 0.187 0.000 1.116 8 F CB 0.809 39.950 39.000 0.235 0.000 1.230 8 F HN 0.431 nan 8.300 nan 0.000 0.484 9 E N 1.401 121.739 120.200 0.230 0.000 2.195 9 E HA 0.682 5.198 4.350 0.277 0.000 0.271 9 E C -0.716 175.889 176.600 0.008 0.000 0.923 9 E CA -0.775 55.624 56.400 -0.002 0.000 0.790 9 E CB 2.103 31.805 29.700 0.004 0.000 1.155 9 E HN 0.353 nan 8.360 nan 0.000 0.402 10 T N 0.834 115.257 114.554 -0.218 0.000 2.912 10 T HA 0.675 5.191 4.350 0.277 0.000 0.299 10 T C -1.234 173.442 174.700 -0.041 0.000 1.052 10 T CA -0.794 61.299 62.100 -0.011 0.000 0.996 10 T CB 1.635 70.508 68.868 0.009 0.000 1.070 10 T HN 0.505 nan 8.240 nan 0.000 0.465 11 A N 2.038 125.004 122.820 0.243 0.000 2.374 11 A HA 0.876 5.362 4.320 0.277 0.000 0.305 11 A C -0.706 177.035 177.584 0.261 0.000 1.053 11 A CA -0.838 51.386 52.037 0.313 0.000 0.726 11 A CB 1.137 20.497 19.000 0.599 0.000 1.229 11 A HN 1.079 nan 8.150 nan 0.000 0.431 12 V N 0.319 120.346 119.914 0.189 0.000 2.760 12 V HA 0.893 5.180 4.120 0.277 0.000 0.309 12 V C -0.179 175.993 176.094 0.131 0.000 1.077 12 V CA -0.371 62.017 62.300 0.148 0.000 0.910 12 V CB 1.247 33.123 31.823 0.089 0.000 1.008 12 V HN 1.306 nan 8.190 nan 0.000 0.424 13 S N 3.763 119.541 115.700 0.131 0.000 2.482 13 S HA 0.926 5.562 4.470 0.277 0.000 0.303 13 S C -0.546 174.090 174.600 0.061 0.000 1.091 13 S CA -1.006 57.260 58.200 0.110 0.000 1.057 13 S CB 1.983 65.272 63.200 0.149 0.000 1.031 13 S HN 0.903 nan 8.310 nan 0.000 0.485 14 R N 1.221 121.746 120.500 0.043 0.000 2.854 14 R HA 0.720 5.226 4.340 0.277 0.000 0.271 14 R C -3.024 173.288 176.300 0.021 0.000 0.994 14 R CA -1.992 54.116 56.100 0.014 0.000 0.945 14 R CB 0.069 30.374 30.300 0.007 0.000 1.194 14 R HN 0.411 nan 8.270 nan 0.000 0.476 15 P HA 0.390 nan 4.420 nan 0.000 0.269 15 P C -0.413 176.895 177.300 0.013 0.000 1.209 15 P CA 0.136 63.245 63.100 0.015 0.000 0.776 15 P CB 0.874 32.578 31.700 0.006 0.000 0.876 16 G N 0.394 109.203 108.800 0.015 0.000 2.353 16 G HA2 0.001 4.127 3.960 0.277 0.000 0.424 16 G HA3 0.001 4.127 3.960 0.277 0.000 0.424 16 G C -0.551 174.358 174.900 0.015 0.000 1.320 16 G CA -0.887 44.221 45.100 0.012 0.000 0.995 16 G HN 0.324 nan 8.290 nan 0.000 0.580 17 L N 0.745 121.975 121.223 0.012 0.000 2.599 17 L HA 0.280 4.786 4.340 0.277 0.000 0.230 17 L C 1.203 178.082 176.870 0.015 0.000 1.141 17 L CA 0.532 55.379 54.840 0.012 0.000 0.877 17 L CB -0.596 41.467 42.059 0.008 0.000 1.009 17 L HN 0.479 nan 8.230 nan 0.000 0.447 18 E N 0.861 121.071 120.200 0.018 0.000 2.289 18 E HA 0.069 4.585 4.350 0.277 0.000 0.278 18 E C 0.136 176.756 176.600 0.034 0.000 1.032 18 E CA -0.138 56.276 56.400 0.023 0.000 0.854 18 E CB 0.851 30.564 29.700 0.021 0.000 1.046 18 E HN 0.220 nan 8.360 nan 0.000 0.409 19 E N 3.697 123.920 120.200 0.038 0.000 2.418 19 E HA 0.064 4.581 4.350 0.277 0.000 0.261 19 E C -1.911 174.730 176.600 0.069 0.000 1.070 19 E CA -1.477 54.954 56.400 0.050 0.000 0.931 19 E CB 0.451 30.181 29.700 0.049 0.000 0.954 19 E HN 0.201 nan 8.360 nan 0.000 0.439 20 P HA -0.060 nan 4.420 nan 0.000 0.268 20 P C -0.766 176.612 177.300 0.130 0.000 1.208 20 P CA 0.357 63.526 63.100 0.114 0.000 0.777 20 P CB 0.436 32.225 31.700 0.149 0.000 0.875 21 R N 2.086 122.658 120.500 0.120 0.000 2.298 21 R HA 0.194 4.700 4.340 0.277 0.000 0.310 21 R C -0.938 175.462 176.300 0.167 0.000 1.068 21 R CA -0.438 55.733 56.100 0.118 0.000 0.957 21 R CB -0.039 30.300 30.300 0.066 0.000 1.003 21 R HN 0.494 nan 8.270 nan 0.000 0.454 22 Y N 5.957 126.291 120.300 0.056 0.000 2.331 22 Y HA 0.467 5.152 4.550 0.226 0.000 0.338 22 Y C -0.989 174.946 175.900 0.059 0.000 0.992 22 Y CA -0.776 57.337 58.100 0.022 0.000 1.121 22 Y CB 0.893 39.355 38.460 0.003 0.000 1.184 22 Y HN 0.459 nan 8.280 nan 0.000 0.469 23 I N 5.284 125.445 120.570 -0.681 0.000 2.499 23 I HA 0.344 4.680 4.170 0.277 0.000 0.288 23 I C -0.804 174.905 176.117 -0.681 0.000 1.048 23 I CA -0.765 60.245 61.300 -0.484 0.000 1.062 23 I CB 2.040 39.921 38.000 -0.199 0.000 1.238 23 I HN 0.534 nan 8.210 nan 0.000 0.426 24 S N 5.507 120.956 115.700 -0.419 0.000 2.605 24 S HA 0.712 5.348 4.470 0.277 0.000 0.308 24 S C -1.015 173.591 174.600 0.009 0.000 1.113 24 S CA -0.447 57.645 58.200 -0.180 0.000 1.049 24 S CB 1.351 64.529 63.200 -0.037 0.000 1.001 24 S HN 0.323 nan 8.310 nan 0.000 0.480 25 V N 4.349 124.269 119.914 0.010 0.000 2.448 25 V HA 0.716 5.002 4.120 0.277 0.000 0.295 25 V C 0.849 176.694 176.094 -0.416 0.000 1.025 25 V CA -0.544 61.642 62.300 -0.191 0.000 0.859 25 V CB 1.501 33.188 31.823 -0.227 0.000 0.988 25 V HN 0.952 nan 8.190 nan 0.000 0.431 26 G N 3.214 111.621 108.800 -0.655 0.000 2.389 26 G HA2 0.644 4.770 3.960 0.277 0.000 0.317 26 G HA3 0.644 4.770 3.960 0.277 0.000 0.317 26 G C -1.576 172.967 174.900 -0.595 0.000 1.137 26 G CA -0.289 44.238 45.100 -0.954 0.000 0.870 26 G HN 0.529 nan 8.290 nan 0.000 0.496 27 Y N 0.094 120.412 120.300 0.030 0.000 2.442 27 Y HA 0.486 5.191 4.550 0.258 0.000 0.344 27 Y C -0.252 175.649 175.900 0.001 0.000 0.976 27 Y CA -0.872 57.283 58.100 0.092 0.000 1.040 27 Y CB 2.960 41.315 38.460 -0.174 0.000 1.228 27 Y HN 0.350 nan 8.280 nan 0.000 0.451 28 V N 3.334 123.285 119.914 0.060 0.000 2.407 28 V HA 0.236 4.523 4.120 0.277 0.000 0.291 28 V C -0.837 175.291 176.094 0.058 0.000 1.018 28 V CA -1.115 61.120 62.300 -0.107 0.000 0.842 28 V CB 1.308 32.928 31.823 -0.338 0.000 0.996 28 V HN 0.916 nan 8.190 nan 0.000 0.426 29 D N 4.962 125.393 120.400 0.052 0.000 2.697 29 D HA -0.200 4.606 4.640 0.277 0.000 0.235 29 D C 0.883 177.215 176.300 0.054 0.000 1.167 29 D CA 1.153 55.190 54.000 0.062 0.000 0.656 29 D CB -0.854 40.000 40.800 0.091 0.000 1.025 29 D HN 0.895 nan 8.370 nan 0.000 0.419 30 N N -2.765 115.944 118.700 0.015 0.000 2.778 30 N HA -0.274 4.632 4.740 0.277 0.000 0.249 30 N C 0.196 175.771 175.510 0.109 0.000 1.069 30 N CA 1.494 54.499 53.050 -0.075 0.000 0.831 30 N CB -0.661 37.758 38.487 -0.113 0.000 1.142 30 N HN 0.474 nan 8.380 nan 0.000 0.573 31 K N 2.490 123.057 120.400 0.278 0.000 2.265 31 K HA 0.310 4.796 4.320 0.277 0.000 0.267 31 K C -0.320 176.552 176.600 0.455 0.000 0.994 31 K CA -0.615 55.898 56.287 0.377 0.000 0.860 31 K CB 1.055 33.770 32.500 0.358 0.000 1.099 31 K HN 0.196 nan 8.250 nan 0.000 0.448 32 E N 4.193 124.618 120.200 0.376 0.000 2.417 32 E HA 0.011 4.528 4.350 0.277 0.000 0.261 32 E C -0.313 176.347 176.600 0.101 0.000 1.000 32 E CA 0.026 56.436 56.400 0.017 0.000 0.919 32 E CB 0.194 29.839 29.700 -0.091 0.000 0.955 32 E HN 0.653 nan 8.360 nan 0.000 0.455 33 F N 3.814 123.613 119.950 -0.252 0.000 2.778 33 F HA 0.250 4.936 4.527 0.265 0.000 0.314 33 F C -0.414 175.234 175.800 -0.254 0.000 1.073 33 F CA -0.133 57.674 58.000 -0.322 0.000 1.218 33 F CB -0.042 38.697 39.000 -0.436 0.000 1.037 33 F HN 0.176 nan 8.300 nan 0.000 0.594 34 V N -0.472 118.962 119.914 -0.799 0.000 3.130 34 V HA 0.805 5.091 4.120 0.277 0.000 0.310 34 V C -0.913 175.064 176.094 -0.194 0.000 1.158 34 V CA -1.234 60.778 62.300 -0.480 0.000 1.029 34 V CB 1.904 33.297 31.823 -0.716 0.000 1.057 34 V HN 0.484 nan 8.190 nan 0.000 0.436 35 R N 1.138 121.721 120.500 0.138 0.000 2.644 35 R HA 0.617 5.123 4.340 0.277 0.000 0.257 35 R C -2.726 173.613 176.300 0.064 0.000 1.082 35 R CA -0.481 55.668 56.100 0.082 0.000 0.927 35 R CB 2.089 32.349 30.300 -0.067 0.000 1.258 35 R HN 0.961 nan 8.270 nan 0.000 0.459 36 F N 3.350 123.120 119.950 -0.300 0.000 2.561 36 F HA 0.507 5.213 4.527 0.297 0.000 0.313 36 F C -1.598 174.045 175.800 -0.261 0.000 1.126 36 F CA -0.706 57.044 58.000 -0.416 0.000 0.918 36 F CB 2.062 40.532 39.000 -0.882 0.000 1.199 36 F HN 0.459 nan 8.300 nan 0.000 0.444 37 D N 3.173 123.265 120.400 -0.512 0.000 2.476 37 D HA 0.148 4.954 4.640 0.277 0.000 0.251 37 D C 0.646 176.703 176.300 -0.404 0.000 1.291 37 D CA 0.141 53.971 54.000 -0.283 0.000 0.939 37 D CB 2.061 42.734 40.800 -0.211 0.000 1.221 37 D HN 0.616 nan 8.370 nan 0.000 0.567 38 S N 2.289 117.937 115.700 -0.087 0.000 2.440 38 S HA -0.192 4.444 4.470 0.277 0.000 0.240 38 S C 0.991 175.545 174.600 -0.078 0.000 1.014 38 S CA 0.873 59.063 58.200 -0.016 0.000 0.980 38 S CB 0.089 63.426 63.200 0.228 0.000 0.775 38 S HN 0.331 nan 8.310 nan 0.000 0.499 39 D N 1.991 122.340 120.400 -0.084 0.000 2.336 39 D HA 0.429 5.236 4.640 0.277 0.000 0.229 39 D C 0.619 176.857 176.300 -0.104 0.000 1.061 39 D CA 0.467 54.424 54.000 -0.071 0.000 0.875 39 D CB 0.100 40.869 40.800 -0.051 0.000 0.904 39 D HN 0.635 nan 8.370 nan 0.000 0.525 40 A N 0.010 122.731 122.820 -0.165 0.000 2.279 40 A HA 0.222 4.709 4.320 0.277 0.000 0.303 40 A C 1.302 178.806 177.584 -0.134 0.000 1.108 40 A CA -0.437 51.502 52.037 -0.164 0.000 0.830 40 A CB 0.844 19.707 19.000 -0.230 0.000 1.106 40 A HN -0.007 nan 8.150 nan 0.000 0.493 41 E N -0.095 120.041 120.200 -0.106 0.000 2.118 41 E HA -0.189 4.327 4.350 0.277 0.000 0.195 41 E C -0.068 176.481 176.600 -0.084 0.000 0.992 41 E CA 1.379 57.730 56.400 -0.081 0.000 0.804 41 E CB 0.098 29.757 29.700 -0.067 0.000 0.741 41 E HN 0.599 nan 8.360 nan 0.000 0.458 42 N N 0.277 118.911 118.700 -0.110 0.000 2.762 42 N HA 0.153 5.059 4.740 0.277 0.000 0.252 42 N C -2.912 172.503 175.510 -0.159 0.000 1.269 42 N CA -1.938 51.052 53.050 -0.101 0.000 0.799 42 N CB 0.995 39.436 38.487 -0.076 0.000 1.173 42 N HN -0.265 nan 8.380 nan 0.000 0.516 43 P HA 0.038 nan 4.420 nan 0.000 0.256 43 P C -0.777 176.365 177.300 -0.263 0.000 1.189 43 P CA 0.544 63.382 63.100 -0.438 0.000 0.808 43 P CB 0.142 31.642 31.700 -0.333 0.000 0.793 44 R N 3.012 123.321 120.500 -0.318 0.000 2.594 44 R HA 0.309 4.815 4.340 0.277 0.000 0.265 44 R C -1.221 175.123 176.300 0.073 0.000 1.070 44 R CA -0.798 55.323 56.100 0.035 0.000 0.909 44 R CB 0.688 31.003 30.300 0.024 0.000 1.243 44 R HN 0.094 nan 8.270 nan 0.000 0.455 45 Y N 1.599 122.101 120.300 0.336 0.000 2.597 45 Y HA 0.110 4.799 4.550 0.231 0.000 0.336 45 Y C 0.272 176.233 175.900 0.102 0.000 1.216 45 Y CA 1.083 59.373 58.100 0.317 0.000 1.463 45 Y CB 0.838 39.541 38.460 0.405 0.000 1.303 45 Y HN 0.617 nan 8.280 nan 0.000 0.576 46 E N 4.542 124.849 120.200 0.180 0.000 2.293 46 E HA 0.460 4.976 4.350 0.277 0.000 0.270 46 E C -2.913 173.560 176.600 -0.211 0.000 0.879 46 E CA -2.750 53.523 56.400 -0.213 0.000 0.756 46 E CB 1.748 31.334 29.700 -0.190 0.000 1.208 46 E HN 0.137 nan 8.360 nan 0.000 0.428 47 P HA 0.137 nan 4.420 nan 0.000 0.267 47 P C -0.419 176.776 177.300 -0.176 0.000 1.205 47 P CA -0.019 62.955 63.100 -0.211 0.000 0.765 47 P CB 0.614 32.146 31.700 -0.281 0.000 0.828 48 R N 1.637 122.036 120.500 -0.167 0.000 2.549 48 R HA 0.540 5.047 4.340 0.277 0.000 0.344 48 R C -0.135 176.074 176.300 -0.152 0.000 0.979 48 R CA -0.249 55.764 56.100 -0.146 0.000 1.140 48 R CB 0.473 30.693 30.300 -0.133 0.000 1.377 48 R HN 0.426 nan 8.270 nan 0.000 0.541 49 A N 1.781 124.441 122.820 -0.267 0.000 2.488 49 A HA 0.553 5.039 4.320 0.277 0.000 0.298 49 A C -2.130 175.218 177.584 -0.393 0.000 1.044 49 A CA -1.162 50.658 52.037 -0.362 0.000 0.693 49 A CB 1.973 20.544 19.000 -0.715 0.000 1.272 49 A HN -0.171 nan 8.150 nan 0.000 0.402 50 P HA -0.160 nan 4.420 nan 0.000 0.217 50 P C 1.237 178.546 177.300 0.015 0.000 1.148 50 P CA 1.505 64.576 63.100 -0.050 0.000 0.828 50 P CB -0.142 31.584 31.700 0.043 0.000 0.783 51 W N -1.541 119.815 121.300 0.094 0.000 2.699 51 W HA 0.092 4.914 4.660 0.270 0.000 0.249 51 W C 1.085 177.684 176.519 0.132 0.000 1.280 51 W CA 0.007 57.412 57.345 0.100 0.000 1.345 51 W CB -1.483 28.030 29.460 0.088 0.000 1.128 51 W HN -0.142 nan 8.180 nan 0.000 0.642 52 M N 1.461 120.947 119.600 -0.190 0.000 2.619 52 M HA -0.008 4.639 4.480 0.277 0.000 0.251 52 M C 1.255 177.692 176.300 0.228 0.000 1.106 52 M CA 0.786 56.073 55.300 -0.023 0.000 1.086 52 M CB -0.890 31.626 32.600 -0.140 0.000 1.465 52 M HN 0.138 nan 8.290 nan 0.000 0.506 53 E N -0.523 119.778 120.200 0.168 0.000 2.502 53 E HA -0.140 4.376 4.350 0.277 0.000 0.194 53 E C 1.485 178.208 176.600 0.205 0.000 1.062 53 E CA 0.123 56.641 56.400 0.198 0.000 0.867 53 E CB 0.108 29.863 29.700 0.092 0.000 0.888 53 E HN 0.344 nan 8.360 nan 0.000 0.510 54 Q N 0.951 120.871 119.800 0.199 0.000 2.389 54 Q HA -0.038 4.468 4.340 0.277 0.000 0.204 54 Q C 0.145 176.233 176.000 0.147 0.000 0.944 54 Q CA 0.640 56.544 55.803 0.169 0.000 0.908 54 Q CB 0.386 29.235 28.738 0.185 0.000 1.002 54 Q HN 0.064 nan 8.270 nan 0.000 0.493 55 E N -0.111 120.171 120.200 0.135 0.000 2.354 55 E HA 0.338 4.854 4.350 0.277 0.000 0.269 55 E C -0.015 176.708 176.600 0.205 0.000 1.036 55 E CA 0.119 56.527 56.400 0.013 0.000 0.876 55 E CB 0.762 30.159 29.700 -0.506 0.000 1.009 55 E HN 0.300 nan 8.360 nan 0.000 0.416 56 G N 2.099 111.004 108.800 0.175 0.000 2.547 56 G HA2 0.234 4.361 3.960 0.277 0.000 0.291 56 G HA3 0.234 4.361 3.960 0.277 0.000 0.291 56 G C -1.689 173.420 174.900 0.349 0.000 1.211 56 G CA -1.155 44.093 45.100 0.247 0.000 0.950 56 G HN 0.252 nan 8.290 nan 0.000 0.504 57 P HA -0.167 nan 4.420 nan 0.000 0.216 57 P C 1.878 179.343 177.300 0.276 0.000 1.154 57 P CA 1.643 64.948 63.100 0.342 0.000 0.865 57 P CB 0.213 32.039 31.700 0.209 0.000 0.789 58 E N -0.504 119.812 120.200 0.193 0.000 2.204 58 E HA -0.243 4.273 4.350 0.277 0.000 0.195 58 E C 2.026 178.683 176.600 0.096 0.000 0.990 58 E CA 1.461 57.942 56.400 0.135 0.000 0.821 58 E CB -1.605 28.166 29.700 0.118 0.000 0.750 58 E HN 0.375 nan 8.360 nan 0.000 0.477 59 Y N 0.362 120.636 120.300 -0.043 0.000 2.163 59 Y HA -0.123 4.593 4.550 0.277 0.000 0.288 59 Y C 1.936 177.662 175.900 -0.290 0.000 1.136 59 Y CA 1.894 59.854 58.100 -0.235 0.000 1.147 59 Y CB -0.637 37.595 38.460 -0.381 0.000 0.987 59 Y HN -0.038 nan 8.280 nan 0.000 0.509 60 W N 0.699 122.069 121.300 0.117 0.000 2.374 60 W HA -0.108 4.715 4.660 0.271 0.000 0.288 60 W C 2.385 178.899 176.519 -0.008 0.000 1.218 60 W CA 1.218 58.586 57.345 0.037 0.000 1.245 60 W CB -0.308 29.239 29.460 0.144 0.000 1.126 60 W HN 0.150 nan 8.180 nan 0.000 0.545 61 E N 1.039 121.345 120.200 0.177 0.000 2.016 61 E HA -0.193 4.323 4.350 0.277 0.000 0.190 61 E C 2.134 178.744 176.600 0.016 0.000 0.985 61 E CA 1.512 57.978 56.400 0.111 0.000 0.802 61 E CB -0.413 29.342 29.700 0.093 0.000 0.762 61 E HN 0.101 nan 8.360 nan 0.000 0.448 62 R N 0.155 120.613 120.500 -0.070 0.000 2.133 62 R HA -0.196 4.311 4.340 0.277 0.000 0.247 62 R C 1.933 178.116 176.300 -0.195 0.000 1.151 62 R CA 1.884 57.901 56.100 -0.139 0.000 0.971 62 R CB -0.094 30.088 30.300 -0.196 0.000 0.866 62 R HN 0.172 nan 8.270 nan 0.000 0.447 63 E N -0.684 119.344 120.200 -0.287 0.000 2.112 63 E HA -0.085 4.431 4.350 0.277 0.000 0.190 63 E C 1.970 178.663 176.600 0.154 0.000 0.979 63 E CA 1.418 57.676 56.400 -0.237 0.000 0.814 63 E CB -0.199 29.163 29.700 -0.565 0.000 0.762 63 E HN 0.359 nan 8.360 nan 0.000 0.460 64 T N 1.846 116.525 114.554 0.208 0.000 2.821 64 T HA -0.114 4.402 4.350 0.277 0.000 0.267 64 T C 1.760 176.497 174.700 0.061 0.000 1.046 64 T CA 0.912 63.152 62.100 0.232 0.000 1.139 64 T CB 0.030 69.052 68.868 0.257 0.000 0.871 64 T HN 0.041 nan 8.240 nan 0.000 0.454 65 Q N 0.956 120.767 119.800 0.019 0.000 2.119 65 Q HA 0.037 4.543 4.340 0.277 0.000 0.201 65 Q C 2.276 178.230 176.000 -0.078 0.000 0.972 65 Q CA 1.237 57.026 55.803 -0.024 0.000 0.847 65 Q CB -0.218 28.507 28.738 -0.022 0.000 0.903 65 Q HN 0.453 nan 8.270 nan 0.000 0.433 66 K N 0.350 120.695 120.400 -0.091 0.000 2.057 66 K HA -0.067 4.419 4.320 0.277 0.000 0.207 66 K C 2.048 178.537 176.600 -0.185 0.000 1.049 66 K CA 1.101 57.312 56.287 -0.126 0.000 0.931 66 K CB -0.129 32.282 32.500 -0.148 0.000 0.714 66 K HN 0.157 nan 8.250 nan 0.000 0.440 67 A N 1.425 124.100 122.820 -0.241 0.000 1.865 67 A HA -0.239 4.247 4.320 0.277 0.000 0.217 67 A C 1.929 179.125 177.584 -0.647 0.000 1.191 67 A CA 1.815 53.478 52.037 -0.622 0.000 0.623 67 A CB -0.450 17.718 19.000 -1.387 0.000 0.826 67 A HN 0.077 nan 8.150 nan 0.000 0.444 68 K N -0.393 119.767 120.400 -0.400 0.000 2.077 68 K HA -0.171 4.315 4.320 0.277 0.000 0.213 68 K C 1.939 178.421 176.600 -0.196 0.000 1.051 68 K CA 1.822 57.981 56.287 -0.213 0.000 0.929 68 K CB -1.082 31.375 32.500 -0.072 0.000 0.715 68 K HN 0.473 nan 8.250 nan 0.000 0.451 69 G N -0.278 108.429 108.800 -0.155 0.000 2.422 69 G HA2 -0.227 3.899 3.960 0.277 0.000 0.218 69 G HA3 -0.227 3.899 3.960 0.277 0.000 0.218 69 G C 1.353 176.223 174.900 -0.050 0.000 1.140 69 G CA 0.285 45.338 45.100 -0.077 0.000 0.775 69 G HN 0.224 nan 8.290 nan 0.000 0.545 70 Q N 0.209 119.903 119.800 -0.178 0.000 2.119 70 Q HA -0.055 4.451 4.340 0.277 0.000 0.201 70 Q C 2.298 178.203 176.000 -0.158 0.000 0.972 70 Q CA 1.037 56.781 55.803 -0.099 0.000 0.847 70 Q CB -0.322 28.264 28.738 -0.253 0.000 0.903 70 Q HN 0.679 nan 8.270 nan 0.000 0.433 71 E N 0.137 119.955 120.200 -0.636 0.000 2.085 71 E HA -0.217 4.300 4.350 0.277 0.000 0.194 71 E C 1.894 178.470 176.600 -0.040 0.000 0.994 71 E CA 0.960 57.038 56.400 -0.536 0.000 0.801 71 E CB 0.330 29.762 29.700 -0.445 0.000 0.743 71 E HN 0.235 nan 8.360 nan 0.000 0.453 72 Q N -0.651 119.152 119.800 0.004 0.000 2.083 72 Q HA -0.160 4.346 4.340 0.277 0.000 0.198 72 Q C 1.719 177.801 176.000 0.138 0.000 0.969 72 Q CA 1.129 56.968 55.803 0.061 0.000 0.838 72 Q CB -0.605 28.152 28.738 0.032 0.000 0.900 72 Q HN 0.481 nan 8.270 nan 0.000 0.436 73 W N 0.270 121.588 121.300 0.030 0.000 2.363 73 W HA -0.209 4.667 4.660 0.360 0.000 0.296 73 W C 1.525 178.085 176.519 0.067 0.000 1.212 73 W CA 1.164 58.535 57.345 0.043 0.000 1.260 73 W CB -0.184 29.319 29.460 0.071 0.000 1.131 73 W HN 0.038 nan 8.180 nan 0.000 0.530 74 F N 0.922 121.096 119.950 0.373 0.000 2.098 74 F HA -0.105 4.543 4.527 0.202 0.000 0.294 74 F C 2.680 178.522 175.800 0.070 0.000 1.107 74 F CA 2.116 60.300 58.000 0.307 0.000 1.234 74 F CB -1.308 37.919 39.000 0.379 0.000 1.002 74 F HN -0.164 nan 8.300 nan 0.000 0.472 75 R N 0.740 121.382 120.500 0.237 0.000 2.127 75 R HA -0.115 4.391 4.340 0.277 0.000 0.238 75 R C 1.614 177.899 176.300 -0.026 0.000 1.134 75 R CA 1.907 58.068 56.100 0.102 0.000 0.975 75 R CB -1.629 28.722 30.300 0.084 0.000 0.865 75 R HN 0.207 nan 8.270 nan 0.000 0.447 76 V N 0.579 120.437 119.914 -0.094 0.000 2.283 76 V HA -0.172 4.115 4.120 0.277 0.000 0.243 76 V C 2.232 178.129 176.094 -0.329 0.000 1.039 76 V CA 2.103 64.281 62.300 -0.204 0.000 1.016 76 V CB -0.617 31.062 31.823 -0.241 0.000 0.650 76 V HN 0.472 nan 8.190 nan 0.000 0.449 77 S N 0.161 115.570 115.700 -0.486 0.000 2.370 77 S HA -0.206 4.430 4.470 0.277 0.000 0.226 77 S C 1.916 176.243 174.600 -0.455 0.000 1.033 77 S CA 1.548 59.376 58.200 -0.621 0.000 1.011 77 S CB -0.485 62.147 63.200 -0.946 0.000 0.852 77 S HN 0.352 nan 8.310 nan 0.000 0.457 78 L N 1.899 122.958 121.223 -0.273 0.000 2.043 78 L HA -0.103 4.403 4.340 0.277 0.000 0.212 78 L C 2.342 179.073 176.870 -0.231 0.000 1.075 78 L CA 1.718 56.452 54.840 -0.176 0.000 0.752 78 L CB -0.586 41.488 42.059 0.024 0.000 0.891 78 L HN 0.199 nan 8.230 nan 0.000 0.432 79 R N -1.052 119.319 120.500 -0.215 0.000 2.075 79 R HA -0.124 4.383 4.340 0.277 0.000 0.232 79 R C 1.974 178.074 176.300 -0.334 0.000 1.126 79 R CA 1.279 57.249 56.100 -0.217 0.000 0.963 79 R CB -0.368 29.832 30.300 -0.167 0.000 0.858 79 R HN 0.462 nan 8.270 nan 0.000 0.435 80 N N 0.905 119.331 118.700 -0.458 0.000 2.120 80 N HA -0.144 4.762 4.740 0.277 0.000 0.188 80 N C 1.850 176.785 175.510 -0.959 0.000 1.024 80 N CA 1.116 53.740 53.050 -0.710 0.000 0.852 80 N CB -0.261 37.759 38.487 -0.780 0.000 1.003 80 N HN 0.207 nan 8.380 nan 0.000 0.424 81 L N 0.560 121.332 121.223 -0.751 0.000 2.083 81 L HA -0.088 4.419 4.340 0.277 0.000 0.209 81 L C 2.239 178.962 176.870 -0.245 0.000 1.083 81 L CA 0.697 55.187 54.840 -0.584 0.000 0.752 81 L CB -0.476 41.041 42.059 -0.904 0.000 0.899 81 L HN 0.155 nan 8.230 nan 0.000 0.433 82 L N -0.319 120.753 121.223 -0.252 0.000 2.079 82 L HA -0.173 4.333 4.340 0.277 0.000 0.210 82 L C 2.598 179.421 176.870 -0.078 0.000 1.081 82 L CA 1.410 56.172 54.840 -0.130 0.000 0.752 82 L CB -0.926 41.040 42.059 -0.155 0.000 0.896 82 L HN 0.326 nan 8.230 nan 0.000 0.433 83 G N -1.157 107.530 108.800 -0.189 0.000 2.434 83 G HA2 -0.278 3.848 3.960 0.277 0.000 0.214 83 G HA3 -0.278 3.848 3.960 0.277 0.000 0.214 83 G C 1.238 176.123 174.900 -0.025 0.000 1.202 83 G CA 0.439 45.457 45.100 -0.136 0.000 0.788 83 G HN 0.175 nan 8.290 nan 0.000 0.539 84 Y N 0.242 120.448 120.300 -0.157 0.000 2.102 84 Y HA -0.158 4.556 4.550 0.274 0.000 0.280 84 Y C 2.412 178.159 175.900 -0.255 0.000 1.178 84 Y CA 0.618 58.563 58.100 -0.258 0.000 1.146 84 Y CB -1.117 37.092 38.460 -0.418 0.000 0.968 84 Y HN 0.310 nan 8.280 nan 0.000 0.504 85 Y N 0.113 120.494 120.300 0.135 0.000 2.490 85 Y HA 0.064 4.778 4.550 0.273 0.000 0.281 85 Y C 1.160 177.096 175.900 0.060 0.000 1.174 85 Y CA 0.111 58.274 58.100 0.105 0.000 1.295 85 Y CB -0.602 37.948 38.460 0.149 0.000 1.062 85 Y HN 0.226 nan 8.280 nan 0.000 0.522 86 N N 1.774 120.562 118.700 0.145 0.000 2.705 86 N HA -0.249 4.657 4.740 0.277 0.000 0.255 86 N C -0.817 174.752 175.510 0.099 0.000 1.008 86 N CA 0.361 53.464 53.050 0.089 0.000 0.742 86 N CB -0.675 37.855 38.487 0.072 0.000 0.906 86 N HN 0.539 nan 8.380 nan 0.000 0.541 87 Q N 0.121 119.979 119.800 0.096 0.000 2.221 87 Q HA 0.354 4.860 4.340 0.277 0.000 0.242 87 Q C -0.142 175.898 176.000 0.067 0.000 0.940 87 Q CA -0.505 55.349 55.803 0.086 0.000 0.896 87 Q CB 1.114 29.885 28.738 0.055 0.000 1.226 87 Q HN 0.227 nan 8.270 nan 0.000 0.463 88 S N 1.168 116.923 115.700 0.091 0.000 2.499 88 S HA 0.294 4.930 4.470 0.277 0.000 0.275 88 S C -0.314 174.357 174.600 0.117 0.000 1.257 88 S CA -0.663 57.586 58.200 0.081 0.000 1.050 88 S CB 0.858 64.098 63.200 0.067 0.000 0.937 88 S HN 0.630 nan 8.310 nan 0.000 0.490 89 A N 3.116 125.986 122.820 0.083 0.000 2.655 89 A HA 0.543 5.029 4.320 0.277 0.000 0.297 89 A C 1.220 178.851 177.584 0.079 0.000 1.461 89 A CA 0.035 52.129 52.037 0.096 0.000 1.146 89 A CB -0.848 18.183 19.000 0.053 0.000 1.108 89 A HN 1.074 nan 8.150 nan 0.000 0.550 90 G N 1.088 109.942 108.800 0.091 0.000 3.079 90 G HA2 0.375 4.501 3.960 0.277 0.000 0.157 90 G HA3 0.375 4.501 3.960 0.277 0.000 0.157 90 G C 0.590 175.494 174.900 0.007 0.000 1.447 90 G CA 0.863 45.988 45.100 0.042 0.000 0.753 90 G HN 1.052 nan 8.290 nan 0.000 0.989 91 G N 0.431 109.218 108.800 -0.021 0.000 3.075 91 G HA2 0.562 4.688 3.960 0.277 0.000 0.156 91 G HA3 0.562 4.688 3.960 0.277 0.000 0.156 91 G C -0.389 174.370 174.900 -0.234 0.000 1.403 91 G CA 0.258 45.276 45.100 -0.135 0.000 1.033 91 G HN 0.456 nan 8.290 nan 0.000 0.589 92 S N -0.967 114.471 115.700 -0.437 0.000 2.599 92 S HA 0.740 5.377 4.470 0.277 0.000 0.287 92 S C -1.424 172.722 174.600 -0.756 0.000 1.105 92 S CA -0.602 57.364 58.200 -0.389 0.000 0.899 92 S CB 1.756 64.849 63.200 -0.179 0.000 1.100 92 S HN 0.561 nan 8.310 nan 0.000 0.482 93 H N 0.201 119.275 119.070 0.006 0.000 3.012 93 H HA 0.527 5.248 4.556 0.275 0.000 0.367 93 H C -1.168 174.185 175.328 0.043 0.000 1.211 93 H CA -0.490 55.547 56.048 -0.018 0.000 1.139 93 H CB 1.969 31.780 29.762 0.082 0.000 1.838 93 H HN 0.516 nan 8.280 nan 0.000 0.550 94 T N 2.581 117.204 114.554 0.116 0.000 2.848 94 T HA 0.318 4.834 4.350 0.277 0.000 0.285 94 T C -0.762 174.107 174.700 0.281 0.000 0.995 94 T CA -0.654 61.546 62.100 0.168 0.000 0.970 94 T CB 1.642 70.560 68.868 0.083 0.000 0.976 94 T HN 0.183 nan 8.240 nan 0.000 0.441 95 L N 3.516 124.962 121.223 0.371 0.000 2.349 95 L HA 0.585 5.091 4.340 0.277 0.000 0.278 95 L C -0.789 176.380 176.870 0.499 0.000 0.996 95 L CA -0.269 54.832 54.840 0.436 0.000 0.825 95 L CB 1.475 43.767 42.059 0.388 0.000 1.243 95 L HN 0.661 nan 8.230 nan 0.000 0.412 96 Q N 3.345 123.399 119.800 0.424 0.000 2.377 96 Q HA 0.628 5.134 4.340 0.277 0.000 0.271 96 Q C -1.462 174.751 176.000 0.356 0.000 1.077 96 Q CA -0.625 55.402 55.803 0.373 0.000 0.820 96 Q CB 2.869 31.717 28.738 0.183 0.000 1.347 96 Q HN 0.653 nan 8.270 nan 0.000 0.444 97 Q N 2.034 121.993 119.800 0.264 0.000 2.359 97 Q HA 0.574 5.080 4.340 0.277 0.000 0.274 97 Q C -1.729 174.223 176.000 -0.081 0.000 1.074 97 Q CA -0.486 55.309 55.803 -0.014 0.000 0.810 97 Q CB 1.876 30.661 28.738 0.079 0.000 1.342 97 Q HN 0.628 nan 8.270 nan 0.000 0.427 98 M N 2.158 121.641 119.600 -0.196 0.000 2.253 98 M HA 0.503 5.149 4.480 0.277 0.000 0.314 98 M C -1.270 175.061 176.300 0.052 0.000 1.019 98 M CA -0.474 54.768 55.300 -0.096 0.000 0.932 98 M CB 2.374 34.808 32.600 -0.276 0.000 1.606 98 M HN 0.549 nan 8.290 nan 0.000 0.430 99 S N 1.031 116.884 115.700 0.255 0.000 2.564 99 S HA 1.004 5.640 4.470 0.277 0.000 0.274 99 S C -0.311 174.568 174.600 0.466 0.000 1.124 99 S CA -0.642 57.741 58.200 0.304 0.000 0.869 99 S CB 2.433 65.766 63.200 0.221 0.000 1.105 99 S HN 1.051 nan 8.310 nan 0.000 0.472 100 G N -0.056 109.041 108.800 0.496 0.000 2.352 100 G HA2 0.439 4.565 3.960 0.277 0.000 0.283 100 G HA3 0.439 4.565 3.960 0.277 0.000 0.283 100 G C -1.357 173.787 174.900 0.406 0.000 1.308 100 G CA -0.033 45.352 45.100 0.475 0.000 0.892 100 G HN 1.660 nan 8.290 nan 0.000 0.504 101 c N -1.025 117.765 118.600 0.317 0.000 3.082 101 c HA 0.826 5.562 4.570 0.277 0.000 0.324 101 c C -1.307 172.920 174.090 0.227 0.000 1.210 101 c CA -1.274 55.211 56.329 0.259 0.000 1.366 101 c CB 1.605 44.172 42.510 0.095 0.000 1.756 101 c HN 0.769 nan 8.230 nan 0.000 0.485 102 D N 1.605 122.150 120.400 0.242 0.000 2.175 102 D HA 0.742 5.548 4.640 0.277 0.000 0.248 102 D C -0.415 175.955 176.300 0.118 0.000 1.047 102 D CA 0.045 54.156 54.000 0.185 0.000 0.883 102 D CB 1.734 42.671 40.800 0.229 0.000 1.180 102 D HN 0.626 nan 8.370 nan 0.000 0.438 103 L N 0.663 121.950 121.223 0.106 0.000 2.354 103 L HA 0.616 5.122 4.340 0.277 0.000 0.264 103 L C 0.927 177.865 176.870 0.113 0.000 1.008 103 L CA -1.124 53.784 54.840 0.113 0.000 0.819 103 L CB 2.099 44.224 42.059 0.111 0.000 1.339 103 L HN 0.302 nan 8.230 nan 0.000 0.420 104 G N -0.449 108.429 108.800 0.130 0.000 2.528 104 G HA2 0.286 4.413 3.960 0.277 0.000 0.289 104 G HA3 0.286 4.413 3.960 0.277 0.000 0.289 104 G C 0.901 175.909 174.900 0.181 0.000 1.192 104 G CA 0.158 45.318 45.100 0.101 0.000 0.921 104 G HN 0.749 nan 8.290 nan 0.000 0.512 105 S N -0.730 115.037 115.700 0.111 0.000 2.469 105 S HA -0.151 4.485 4.470 0.277 0.000 0.238 105 S C 1.330 176.076 174.600 0.243 0.000 0.998 105 S CA 1.575 59.889 58.200 0.189 0.000 0.957 105 S CB -0.209 63.021 63.200 0.049 0.000 0.764 105 S HN 0.625 nan 8.310 nan 0.000 0.514 106 D N -0.719 119.785 120.400 0.173 0.000 2.336 106 D HA -0.061 4.745 4.640 0.277 0.000 0.229 106 D C 0.631 177.081 176.300 0.250 0.000 1.061 106 D CA -0.239 53.824 54.000 0.104 0.000 0.875 106 D CB -1.204 39.629 40.800 0.056 0.000 0.904 106 D HN 0.703 nan 8.370 nan 0.000 0.525 107 W N 0.114 121.408 121.300 -0.010 0.000 2.303 107 W HA -0.302 4.531 4.660 0.288 0.000 0.267 107 W C 0.236 176.800 176.519 0.075 0.000 1.054 107 W CA -0.178 57.134 57.345 -0.054 0.000 0.501 107 W CB -1.043 28.223 29.460 -0.323 0.000 2.076 107 W HN 0.166 nan 8.180 nan 0.000 1.317 108 R N 2.026 122.686 120.500 0.265 0.000 2.340 108 R HA 0.392 4.898 4.340 0.277 0.000 0.300 108 R C 0.133 176.513 176.300 0.133 0.000 1.069 108 R CA -0.538 55.664 56.100 0.170 0.000 0.984 108 R CB 0.712 31.079 30.300 0.112 0.000 1.003 108 R HN 0.051 nan 8.270 nan 0.000 0.459 109 L N 5.345 126.626 121.223 0.098 0.000 2.455 109 L HA 0.112 4.618 4.340 0.277 0.000 0.272 109 L C -0.226 176.672 176.870 0.046 0.000 1.174 109 L CA 0.629 55.504 54.840 0.058 0.000 0.869 109 L CB 0.673 42.744 42.059 0.021 0.000 1.130 109 L HN 0.909 nan 8.230 nan 0.000 0.474 110 L N 3.947 125.199 121.223 0.048 0.000 2.609 110 L HA 0.416 4.922 4.340 0.277 0.000 0.230 110 L C 0.731 177.604 176.870 0.004 0.000 1.064 110 L CA -0.164 54.697 54.840 0.036 0.000 0.873 110 L CB 0.123 42.215 42.059 0.056 0.000 1.139 110 L HN 0.714 nan 8.230 nan 0.000 0.490 111 R N -0.626 119.872 120.500 -0.004 0.000 2.687 111 R HA 0.488 4.995 4.340 0.277 0.000 0.265 111 R C -1.453 174.751 176.300 -0.160 0.000 1.048 111 R CA -0.342 55.686 56.100 -0.120 0.000 0.884 111 R CB 1.643 31.838 30.300 -0.174 0.000 1.258 111 R HN -0.024 nan 8.270 nan 0.000 0.469 112 G N 1.526 110.148 108.800 -0.298 0.000 2.432 112 G HA2 0.638 4.764 3.960 0.277 0.000 0.331 112 G HA3 0.638 4.764 3.960 0.277 0.000 0.331 112 G C -1.816 172.833 174.900 -0.420 0.000 1.170 112 G CA -0.318 44.673 45.100 -0.182 0.000 0.943 112 G HN 0.347 nan 8.290 nan 0.000 0.483 113 Y N 0.482 120.843 120.300 0.101 0.000 2.442 113 Y HA 0.628 5.337 4.550 0.265 0.000 0.344 113 Y C -0.309 175.642 175.900 0.085 0.000 0.976 113 Y CA -1.128 57.026 58.100 0.091 0.000 1.040 113 Y CB 2.820 41.345 38.460 0.109 0.000 1.228 113 Y HN 0.361 nan 8.280 nan 0.000 0.451 114 L N 5.420 126.747 121.223 0.174 0.000 2.673 114 L HA 0.312 4.818 4.340 0.277 0.000 0.255 114 L C -1.638 175.262 176.870 0.049 0.000 1.015 114 L CA -0.178 54.687 54.840 0.042 0.000 0.930 114 L CB 1.139 43.215 42.059 0.030 0.000 1.185 114 L HN 0.963 nan 8.230 nan 0.000 0.457 115 Q N 2.354 122.085 119.800 -0.116 0.000 2.421 115 Q HA 0.733 5.239 4.340 0.277 0.000 0.280 115 Q C -1.844 173.998 176.000 -0.264 0.000 1.085 115 Q CA -0.836 54.971 55.803 0.006 0.000 0.807 115 Q CB 2.819 31.631 28.738 0.124 0.000 1.405 115 Q HN 0.290 nan 8.270 nan 0.000 0.419 116 F N -0.001 120.102 119.950 0.256 0.000 2.577 116 F HA 0.855 5.575 4.527 0.321 0.000 0.318 116 F C -0.421 175.531 175.800 0.255 0.000 1.065 116 F CA -0.839 57.312 58.000 0.252 0.000 0.929 116 F CB 2.493 41.669 39.000 0.293 0.000 1.237 116 F HN 0.806 nan 8.300 nan 0.000 0.468 117 A N 1.413 124.473 122.820 0.401 0.000 2.414 117 A HA 0.736 5.222 4.320 0.277 0.000 0.306 117 A C -2.412 175.374 177.584 0.336 0.000 1.054 117 A CA -0.635 51.595 52.037 0.322 0.000 0.724 117 A CB 1.265 20.381 19.000 0.193 0.000 1.267 117 A HN 0.678 nan 8.150 nan 0.000 0.418 118 Y N 1.466 121.845 120.300 0.131 0.000 2.338 118 Y HA 0.446 5.159 4.550 0.271 0.000 0.333 118 Y C 0.279 176.196 175.900 0.028 0.000 0.968 118 Y CA -0.941 57.180 58.100 0.034 0.000 1.123 118 Y CB 1.039 39.456 38.460 -0.071 0.000 1.165 118 Y HN 0.922 nan 8.280 nan 0.000 0.452 119 E N 3.683 123.660 120.200 -0.372 0.000 2.868 119 E HA -0.225 4.291 4.350 0.277 0.000 0.278 119 E C 1.014 177.540 176.600 -0.123 0.000 1.009 119 E CA 1.189 57.384 56.400 -0.341 0.000 0.856 119 E CB -1.665 27.727 29.700 -0.515 0.000 1.428 119 E HN 1.382 nan 8.360 nan 0.000 0.423 120 G N -0.016 108.769 108.800 -0.025 0.000 2.159 120 G HA2 -0.358 3.768 3.960 0.277 0.000 0.256 120 G HA3 -0.358 3.768 3.960 0.277 0.000 0.256 120 G C 0.177 175.099 174.900 0.037 0.000 0.977 120 G CA 0.595 45.703 45.100 0.013 0.000 0.652 120 G HN 0.290 nan 8.290 nan 0.000 0.531 121 R N 0.420 120.960 120.500 0.067 0.000 2.599 121 R HA 0.404 4.911 4.340 0.277 0.000 0.295 121 R C -0.860 175.546 176.300 0.177 0.000 0.963 121 R CA -1.111 55.048 56.100 0.099 0.000 0.883 121 R CB 1.177 31.526 30.300 0.083 0.000 1.171 121 R HN 0.101 nan 8.270 nan 0.000 0.450 122 D N 1.738 122.233 120.400 0.159 0.000 2.648 122 D HA -0.156 4.650 4.640 0.277 0.000 0.229 122 D C -0.046 176.422 176.300 0.280 0.000 1.119 122 D CA 1.071 55.191 54.000 0.199 0.000 0.850 122 D CB 0.550 41.435 40.800 0.142 0.000 1.169 122 D HN 0.517 nan 8.370 nan 0.000 0.489 123 Y N 2.553 122.969 120.300 0.192 0.000 2.808 123 Y HA 0.303 5.018 4.550 0.275 0.000 0.244 123 Y C 0.067 176.044 175.900 0.127 0.000 1.033 123 Y CA -0.047 58.160 58.100 0.180 0.000 1.415 123 Y CB 0.506 39.095 38.460 0.215 0.000 1.420 123 Y HN 0.378 nan 8.280 nan 0.000 0.484 124 I N 0.841 121.586 120.570 0.292 0.000 2.722 124 I HA 0.726 5.062 4.170 0.277 0.000 0.295 124 I C -1.656 174.739 176.117 0.464 0.000 1.161 124 I CA -0.803 60.601 61.300 0.174 0.000 1.032 124 I CB 2.041 39.996 38.000 -0.074 0.000 1.244 124 I HN 0.252 nan 8.210 nan 0.000 0.421 125 A N 6.151 129.248 122.820 0.462 0.000 2.488 125 A HA 0.684 5.171 4.320 0.277 0.000 0.298 125 A C -1.890 175.966 177.584 0.453 0.000 1.044 125 A CA -0.572 51.742 52.037 0.462 0.000 0.693 125 A CB 1.301 20.462 19.000 0.270 0.000 1.272 125 A HN 0.762 nan 8.150 nan 0.000 0.402 126 L N 2.411 123.817 121.223 0.304 0.000 2.360 126 L HA 0.292 4.798 4.340 0.277 0.000 0.276 126 L C 0.172 176.981 176.870 -0.102 0.000 1.121 126 L CA -0.053 54.682 54.840 -0.175 0.000 0.845 126 L CB -0.021 41.872 42.059 -0.276 0.000 1.143 126 L HN 0.717 nan 8.230 nan 0.000 0.452 127 N N 3.069 121.675 118.700 -0.157 0.000 2.288 127 N HA -0.057 4.849 4.740 0.277 0.000 0.237 127 N C 0.725 176.161 175.510 -0.124 0.000 1.311 127 N CA 0.027 53.021 53.050 -0.093 0.000 0.909 127 N CB 0.330 38.768 38.487 -0.082 0.000 1.167 127 N HN 0.733 nan 8.380 nan 0.000 0.476 128 E N 0.067 120.206 120.200 -0.103 0.000 2.409 128 E HA -0.183 4.333 4.350 0.277 0.000 0.198 128 E C -0.028 176.506 176.600 -0.110 0.000 1.024 128 E CA 0.814 57.138 56.400 -0.127 0.000 0.861 128 E CB 0.052 29.690 29.700 -0.103 0.000 0.788 128 E HN 0.521 nan 8.360 nan 0.000 0.521 129 D N -0.145 120.195 120.400 -0.099 0.000 2.349 129 D HA -0.103 4.703 4.640 0.277 0.000 0.224 129 D C 0.711 176.951 176.300 -0.100 0.000 1.029 129 D CA -0.075 53.874 54.000 -0.084 0.000 0.879 129 D CB -0.036 40.724 40.800 -0.067 0.000 0.906 129 D HN 0.125 nan 8.370 nan 0.000 0.528 130 L N -1.157 119.985 121.223 -0.134 0.000 3.976 130 L HA -0.288 4.218 4.340 0.277 0.000 0.418 130 L C 0.937 177.712 176.870 -0.158 0.000 1.177 130 L CA 1.084 55.841 54.840 -0.140 0.000 0.968 130 L CB -2.004 40.011 42.059 -0.073 0.000 1.933 130 L HN 0.269 nan 8.230 nan 0.000 0.976 131 K N -2.358 117.920 120.400 -0.203 0.000 2.556 131 K HA 0.253 4.739 4.320 0.277 0.000 0.201 131 K C 0.817 177.256 176.600 -0.267 0.000 1.423 131 K CA 0.766 56.951 56.287 -0.170 0.000 1.010 131 K CB 0.838 33.295 32.500 -0.072 0.000 1.409 131 K HN 0.419 nan 8.250 nan 0.000 0.538 132 T N -1.258 113.127 114.554 -0.281 0.000 2.945 132 T HA 0.517 5.033 4.350 0.277 0.000 0.286 132 T C -0.751 173.727 174.700 -0.369 0.000 1.025 132 T CA -0.792 61.168 62.100 -0.234 0.000 1.039 132 T CB 1.097 69.933 68.868 -0.054 0.000 1.068 132 T HN 0.075 nan 8.240 nan 0.000 0.497 133 W N 0.048 121.406 121.300 0.096 0.000 2.639 133 W HA 0.586 5.401 4.660 0.257 0.000 0.347 133 W C -0.216 176.328 176.519 0.042 0.000 1.067 133 W CA -0.757 56.646 57.345 0.097 0.000 1.218 133 W CB 1.775 31.302 29.460 0.113 0.000 1.393 133 W HN 0.562 nan 8.180 nan 0.000 0.557 134 T N 2.239 116.969 114.554 0.292 0.000 2.815 134 T HA 0.627 5.143 4.350 0.277 0.000 0.289 134 T C -0.621 174.139 174.700 0.099 0.000 1.000 134 T CA -0.490 61.698 62.100 0.147 0.000 0.958 134 T CB 0.802 69.737 68.868 0.111 0.000 0.944 134 T HN 0.485 nan 8.240 nan 0.000 0.442 135 A N 2.160 124.982 122.820 0.002 0.000 2.288 135 A HA 0.790 5.276 4.320 0.277 0.000 0.320 135 A C 1.287 178.799 177.584 -0.119 0.000 1.217 135 A CA -0.493 51.463 52.037 -0.135 0.000 0.840 135 A CB 0.655 19.519 19.000 -0.227 0.000 1.179 135 A HN 0.941 nan 8.150 nan 0.000 0.504 136 A N 2.467 125.206 122.820 -0.135 0.000 1.877 136 A HA 0.183 4.669 4.320 0.277 0.000 0.216 136 A C 0.799 178.350 177.584 -0.055 0.000 1.186 136 A CA 2.061 54.067 52.037 -0.052 0.000 0.620 136 A CB -0.425 18.585 19.000 0.016 0.000 0.822 136 A HN 0.933 nan 8.150 nan 0.000 0.443 137 D N -4.456 115.878 120.400 -0.110 0.000 2.636 137 D HA 0.333 5.139 4.640 0.277 0.000 0.275 137 D C 0.748 176.954 176.300 -0.156 0.000 1.130 137 D CA -0.483 53.479 54.000 -0.064 0.000 1.031 137 D CB 0.096 40.937 40.800 0.069 0.000 1.451 137 D HN -0.023 nan 8.370 nan 0.000 0.505 138 M N -0.008 119.518 119.600 -0.122 0.000 2.143 138 M HA -0.240 4.406 4.480 0.277 0.000 0.258 138 M C 1.694 177.804 176.300 -0.316 0.000 1.071 138 M CA 2.422 57.611 55.300 -0.184 0.000 1.088 138 M CB -0.321 32.200 32.600 -0.131 0.000 1.360 138 M HN 0.614 nan 8.290 nan 0.000 0.404 139 A N 0.014 122.603 122.820 -0.385 0.000 1.877 139 A HA -0.058 4.428 4.320 0.277 0.000 0.216 139 A C 2.288 179.519 177.584 -0.589 0.000 1.186 139 A CA 1.931 53.620 52.037 -0.579 0.000 0.620 139 A CB -1.202 17.291 19.000 -0.845 0.000 0.822 139 A HN 0.660 nan 8.150 nan 0.000 0.443 140 A N -1.048 121.390 122.820 -0.637 0.000 2.024 140 A HA -0.202 4.284 4.320 0.277 0.000 0.220 140 A C 2.014 179.233 177.584 -0.609 0.000 1.164 140 A CA 1.728 53.200 52.037 -0.943 0.000 0.643 140 A CB -0.456 17.926 19.000 -1.030 0.000 0.806 140 A HN 0.521 nan 8.150 nan 0.000 0.451 141 Q N -0.264 119.265 119.800 -0.452 0.000 2.170 141 Q HA -0.092 4.414 4.340 0.277 0.000 0.203 141 Q C 2.017 177.785 176.000 -0.387 0.000 0.976 141 Q CA 1.269 56.867 55.803 -0.342 0.000 0.858 141 Q CB -0.476 28.109 28.738 -0.255 0.000 0.907 141 Q HN 0.817 nan 8.270 nan 0.000 0.433 142 I N 0.152 120.410 120.570 -0.521 0.000 2.286 142 I HA -0.210 4.126 4.170 0.277 0.000 0.245 142 I C 2.047 177.856 176.117 -0.514 0.000 1.104 142 I CA 1.233 62.196 61.300 -0.562 0.000 1.397 142 I CB -0.393 37.035 38.000 -0.952 0.000 1.072 142 I HN 0.108 nan 8.210 nan 0.000 0.417 143 T N 0.412 114.605 114.554 -0.603 0.000 2.777 143 T HA -0.158 4.358 4.350 0.277 0.000 0.266 143 T C 2.069 176.259 174.700 -0.849 0.000 1.040 143 T CA 0.985 62.651 62.100 -0.723 0.000 1.141 143 T CB -0.246 68.153 68.868 -0.782 0.000 0.868 143 T HN 0.235 nan 8.240 nan 0.000 0.444 144 R N 0.970 121.077 120.500 -0.655 0.000 2.080 144 R HA -0.118 4.388 4.340 0.277 0.000 0.236 144 R C 2.614 178.747 176.300 -0.279 0.000 1.137 144 R CA 1.784 57.594 56.100 -0.484 0.000 0.943 144 R CB -0.236 29.907 30.300 -0.261 0.000 0.846 144 R HN 0.196 nan 8.270 nan 0.000 0.431 145 R N 1.140 121.507 120.500 -0.223 0.000 2.083 145 R HA -0.152 4.354 4.340 0.277 0.000 0.237 145 R C 2.267 178.523 176.300 -0.073 0.000 1.137 145 R CA 2.189 58.220 56.100 -0.115 0.000 0.951 145 R CB -0.321 29.902 30.300 -0.128 0.000 0.851 145 R HN 0.132 nan 8.270 nan 0.000 0.434 146 K N -0.934 119.391 120.400 -0.125 0.000 2.063 146 K HA -0.165 4.321 4.320 0.277 0.000 0.208 146 K C 1.442 178.146 176.600 0.174 0.000 1.048 146 K CA 1.642 57.925 56.287 -0.007 0.000 0.928 146 K CB -0.173 32.302 32.500 -0.041 0.000 0.713 146 K HN 0.267 nan 8.250 nan 0.000 0.442 147 W N 1.552 122.730 121.300 -0.204 0.000 2.678 147 W HA 0.027 4.851 4.660 0.272 0.000 0.256 147 W C 1.578 178.106 176.519 0.014 0.000 1.280 147 W CA 0.312 57.544 57.345 -0.187 0.000 1.345 147 W CB -0.301 28.798 29.460 -0.600 0.000 1.118 147 W HN 0.255 nan 8.180 nan 0.000 0.629 148 E N -0.093 120.244 120.200 0.228 0.000 2.076 148 E HA -0.164 4.352 4.350 0.277 0.000 0.190 148 E C 1.952 178.660 176.600 0.181 0.000 0.979 148 E CA 1.050 57.608 56.400 0.264 0.000 0.807 148 E CB -0.207 29.610 29.700 0.197 0.000 0.761 148 E HN 0.380 nan 8.360 nan 0.000 0.454 149 Q N 0.397 120.271 119.800 0.123 0.000 2.172 149 Q HA -0.067 4.439 4.340 0.277 0.000 0.200 149 Q C 2.161 178.213 176.000 0.087 0.000 0.964 149 Q CA 1.498 57.353 55.803 0.087 0.000 0.855 149 Q CB 0.057 28.828 28.738 0.054 0.000 0.918 149 Q HN 0.174 nan 8.270 nan 0.000 0.444 150 S N -0.676 115.086 115.700 0.103 0.000 2.558 150 S HA 0.212 4.848 4.470 0.277 0.000 0.217 150 S C 1.326 175.975 174.600 0.083 0.000 0.975 150 S CA 0.184 58.427 58.200 0.072 0.000 0.912 150 S CB 0.356 63.586 63.200 0.050 0.000 0.776 150 S HN 0.478 nan 8.310 nan 0.000 0.526 151 G N 1.179 110.065 108.800 0.144 0.000 2.272 151 G HA2 -0.145 3.981 3.960 0.277 0.000 0.280 151 G HA3 -0.145 3.981 3.960 0.277 0.000 0.280 151 G C 0.848 175.860 174.900 0.186 0.000 1.067 151 G CA 0.212 45.414 45.100 0.171 0.000 0.902 151 G HN 0.988 nan 8.290 nan 0.000 0.500 152 A N 0.184 123.147 122.820 0.238 0.000 1.865 152 A HA 0.229 4.715 4.320 0.277 0.000 0.217 152 A C 2.948 180.789 177.584 0.428 0.000 1.191 152 A CA 2.940 55.090 52.037 0.187 0.000 0.623 152 A CB -1.027 18.010 19.000 0.061 0.000 0.826 152 A HN 2.053 nan 8.150 nan 0.000 0.444 153 A N -0.241 123.006 122.820 0.712 0.000 1.915 153 A HA -0.298 4.188 4.320 0.277 0.000 0.220 153 A C 1.815 179.550 177.584 0.251 0.000 1.198 153 A CA 2.426 54.729 52.037 0.444 0.000 0.647 153 A CB -0.758 18.304 19.000 0.103 0.000 0.825 153 A HN 0.540 nan 8.150 nan 0.000 0.456 154 E N -1.357 118.955 120.200 0.186 0.000 2.171 154 E HA -0.203 4.313 4.350 0.277 0.000 0.197 154 E C 1.758 178.421 176.600 0.104 0.000 0.997 154 E CA 1.603 58.072 56.400 0.114 0.000 0.810 154 E CB -0.471 29.285 29.700 0.093 0.000 0.738 154 E HN 0.926 nan 8.360 nan 0.000 0.467 155 H N -1.147 117.916 119.070 -0.011 0.000 2.276 155 H HA -0.127 4.588 4.556 0.264 0.000 0.301 155 H C 1.481 176.758 175.328 -0.084 0.000 1.073 155 H CA 1.758 57.728 56.048 -0.130 0.000 1.311 155 H CB -0.242 29.316 29.762 -0.339 0.000 1.379 155 H HN 0.176 nan 8.280 nan 0.000 0.494 156 Y N 0.664 121.093 120.300 0.214 0.000 2.224 156 Y HA -0.152 4.555 4.550 0.262 0.000 0.289 156 Y C 2.584 178.557 175.900 0.120 0.000 1.146 156 Y CA 1.511 59.713 58.100 0.170 0.000 1.182 156 Y CB -0.437 38.169 38.460 0.243 0.000 0.983 156 Y HN 0.249 nan 8.280 nan 0.000 0.524 157 K N 0.919 121.448 120.400 0.216 0.000 2.063 157 K HA -0.183 4.303 4.320 0.277 0.000 0.208 157 K C 2.142 178.774 176.600 0.054 0.000 1.048 157 K CA 1.559 57.907 56.287 0.101 0.000 0.928 157 K CB -0.561 31.973 32.500 0.057 0.000 0.713 157 K HN 0.175 nan 8.250 nan 0.000 0.442 158 A N -0.307 122.527 122.820 0.023 0.000 1.930 158 A HA -0.134 4.352 4.320 0.277 0.000 0.217 158 A C 2.181 179.759 177.584 -0.010 0.000 1.175 158 A CA 1.472 53.497 52.037 -0.021 0.000 0.627 158 A CB -0.934 18.025 19.000 -0.067 0.000 0.815 158 A HN 0.606 nan 8.150 nan 0.000 0.443 159 Y N 0.529 120.772 120.300 -0.095 0.000 2.163 159 Y HA -0.098 4.654 4.550 0.336 0.000 0.288 159 Y C 1.888 177.796 175.900 0.015 0.000 1.136 159 Y CA 1.686 59.754 58.100 -0.053 0.000 1.147 159 Y CB -0.332 38.102 38.460 -0.044 0.000 0.987 159 Y HN 0.194 nan 8.280 nan 0.000 0.509 160 L N 0.095 121.298 121.223 -0.032 0.000 2.046 160 L HA -0.200 4.306 4.340 0.277 0.000 0.208 160 L C 2.038 178.829 176.870 -0.132 0.000 1.077 160 L CA 1.933 56.719 54.840 -0.091 0.000 0.747 160 L CB -0.483 41.617 42.059 0.068 0.000 0.896 160 L HN 0.303 nan 8.230 nan 0.000 0.432 161 E N -0.798 119.348 120.200 -0.090 0.000 2.447 161 E HA 0.039 4.555 4.350 0.277 0.000 0.195 161 E C 1.573 178.107 176.600 -0.109 0.000 1.028 161 E CA 0.430 56.781 56.400 -0.082 0.000 0.876 161 E CB 0.358 30.031 29.700 -0.045 0.000 0.885 161 E HN 0.521 nan 8.360 nan 0.000 0.500 162 G N 1.142 109.859 108.800 -0.137 0.000 2.508 162 G HA2 -0.079 4.048 3.960 0.277 0.000 0.217 162 G HA3 -0.079 4.048 3.960 0.277 0.000 0.217 162 G C 1.068 175.870 174.900 -0.163 0.000 2.004 162 G CA -0.025 44.999 45.100 -0.127 0.000 0.750 162 G HN 0.075 nan 8.290 nan 0.000 0.730 163 E N -0.517 119.611 120.200 -0.120 0.000 2.095 163 E HA -0.291 4.226 4.350 0.277 0.000 0.212 163 E C 2.461 178.999 176.600 -0.103 0.000 1.044 163 E CA 1.938 58.339 56.400 0.001 0.000 0.857 163 E CB -0.428 29.303 29.700 0.053 0.000 0.764 163 E HN 0.335 nan 8.360 nan 0.000 0.462 164 c N -0.218 118.071 118.600 -0.518 0.000 2.385 164 c HA -0.177 4.559 4.570 0.277 0.000 0.275 164 c C 2.696 176.664 174.090 -0.203 0.000 1.207 164 c CA 1.376 57.471 56.329 -0.391 0.000 1.760 164 c CB -0.946 41.237 42.510 -0.544 0.000 2.051 164 c HN 0.400 nan 8.230 nan 0.000 0.467 165 V N 0.712 120.460 119.914 -0.277 0.000 2.307 165 V HA -0.176 4.110 4.120 0.277 0.000 0.245 165 V C 2.557 178.227 176.094 -0.708 0.000 1.045 165 V CA 2.279 64.333 62.300 -0.410 0.000 1.024 165 V CB -0.887 30.736 31.823 -0.333 0.000 0.651 165 V HN 0.645 nan 8.190 nan 0.000 0.449 166 E N -0.661 119.244 120.200 -0.490 0.000 2.031 166 E HA -0.271 4.245 4.350 0.277 0.000 0.193 166 E C 2.078 178.351 176.600 -0.545 0.000 0.994 166 E CA 2.083 58.168 56.400 -0.525 0.000 0.800 166 E CB -0.231 29.237 29.700 -0.387 0.000 0.752 166 E HN 0.707 nan 8.360 nan 0.000 0.447 167 W N 0.652 121.737 121.300 -0.360 0.000 2.402 167 W HA -0.091 4.745 4.660 0.294 0.000 0.286 167 W C 2.258 178.353 176.519 -0.707 0.000 1.221 167 W CA 0.399 57.447 57.345 -0.495 0.000 1.257 167 W CB -0.354 28.946 29.460 -0.267 0.000 1.120 167 W HN 0.237 nan 8.180 nan 0.000 0.551 168 L N -0.422 120.674 121.223 -0.211 0.000 2.141 168 L HA -0.134 4.372 4.340 0.277 0.000 0.209 168 L C 2.091 178.774 176.870 -0.312 0.000 1.094 168 L CA 2.068 56.816 54.840 -0.154 0.000 0.763 168 L CB -1.075 40.924 42.059 -0.100 0.000 0.908 168 L HN 0.146 nan 8.230 nan 0.000 0.437 169 H N -1.018 117.752 119.070 -0.501 0.000 2.326 169 H HA -0.135 4.590 4.556 0.280 0.000 0.301 169 H C 2.287 177.374 175.328 -0.401 0.000 1.081 169 H CA 1.057 56.737 56.048 -0.613 0.000 1.334 169 H CB 0.106 29.602 29.762 -0.443 0.000 1.385 169 H HN 0.305 nan 8.280 nan 0.000 0.504 170 R N 0.655 120.979 120.500 -0.293 0.000 2.097 170 R HA -0.211 4.295 4.340 0.277 0.000 0.236 170 R C 1.916 178.109 176.300 -0.178 0.000 1.135 170 R CA 1.958 57.881 56.100 -0.295 0.000 0.934 170 R CB -0.343 29.656 30.300 -0.502 0.000 0.846 170 R HN 0.289 nan 8.270 nan 0.000 0.431 171 Y N 1.072 121.344 120.300 -0.047 0.000 2.097 171 Y HA -0.221 4.491 4.550 0.269 0.000 0.282 171 Y C 2.342 177.950 175.900 -0.488 0.000 1.152 171 Y CA 1.198 59.215 58.100 -0.138 0.000 1.136 171 Y CB -0.950 37.469 38.460 -0.067 0.000 0.975 171 Y HN 0.072 nan 8.280 nan 0.000 0.498 172 L N 0.062 121.093 121.223 -0.319 0.000 2.129 172 L HA -0.293 4.213 4.340 0.277 0.000 0.212 172 L C 2.525 179.252 176.870 -0.239 0.000 1.087 172 L CA 1.926 56.515 54.840 -0.418 0.000 0.757 172 L CB -0.541 41.162 42.059 -0.594 0.000 0.896 172 L HN 0.231 nan 8.230 nan 0.000 0.434 173 K N -0.057 120.270 120.400 -0.122 0.000 2.062 173 K HA -0.117 4.369 4.320 0.277 0.000 0.205 173 K C 1.810 178.377 176.600 -0.055 0.000 1.051 173 K CA 1.232 57.503 56.287 -0.026 0.000 0.941 173 K CB 0.142 32.650 32.500 0.015 0.000 0.719 173 K HN 0.312 nan 8.250 nan 0.000 0.440 174 N N -0.416 118.247 118.700 -0.061 0.000 2.395 174 N HA -0.030 4.876 4.740 0.277 0.000 0.175 174 N C 1.499 176.956 175.510 -0.088 0.000 1.029 174 N CA 1.166 54.227 53.050 0.019 0.000 0.897 174 N CB 0.276 38.878 38.487 0.191 0.000 0.991 174 N HN 0.303 nan 8.380 nan 0.000 0.441 175 G N 1.214 109.714 108.800 -0.501 0.000 3.126 175 G HA2 -0.103 4.024 3.960 0.277 0.000 0.224 175 G HA3 -0.103 4.024 3.960 0.277 0.000 0.224 175 G C 1.315 175.852 174.900 -0.605 0.000 1.142 175 G CA -0.130 44.341 45.100 -1.049 0.000 0.759 175 G HN 0.321 nan 8.290 nan 0.000 0.550 176 N N 2.128 120.631 118.700 -0.328 0.000 2.149 176 N HA -0.149 4.757 4.740 0.277 0.000 0.188 176 N C 2.203 177.665 175.510 -0.081 0.000 1.019 176 N CA 1.557 54.509 53.050 -0.163 0.000 0.857 176 N CB -0.662 37.784 38.487 -0.068 0.000 0.997 176 N HN 0.187 nan 8.380 nan 0.000 0.426 177 A N 0.865 123.650 122.820 -0.058 0.000 1.849 177 A HA -0.186 4.300 4.320 0.277 0.000 0.217 177 A C 2.505 180.113 177.584 0.040 0.000 1.202 177 A CA 2.858 54.900 52.037 0.008 0.000 0.629 177 A CB -1.548 17.471 19.000 0.033 0.000 0.834 177 A HN 0.480 nan 8.150 nan 0.000 0.447 178 T N 0.576 115.165 114.554 0.059 0.000 2.622 178 T HA -0.132 4.384 4.350 0.277 0.000 0.266 178 T C 1.865 176.650 174.700 0.142 0.000 1.047 178 T CA 1.575 63.766 62.100 0.152 0.000 1.159 178 T CB -0.612 68.472 68.868 0.361 0.000 0.863 178 T HN 0.353 nan 8.240 nan 0.000 0.422 179 L N 0.317 121.576 121.223 0.060 0.000 2.034 179 L HA -0.177 4.329 4.340 0.277 0.000 0.217 179 L C 2.287 179.232 176.870 0.125 0.000 1.077 179 L CA 1.094 55.988 54.840 0.090 0.000 0.769 179 L CB -0.702 41.332 42.059 -0.041 0.000 0.890 179 L HN 0.215 nan 8.230 nan 0.000 0.435 180 L N -0.258 121.016 121.223 0.086 0.000 2.549 180 L HA -0.052 4.454 4.340 0.277 0.000 0.229 180 L C 1.545 178.488 176.870 0.121 0.000 1.158 180 L CA 0.800 55.694 54.840 0.091 0.000 0.842 180 L CB -0.994 41.103 42.059 0.063 0.000 0.952 180 L HN 0.280 nan 8.230 nan 0.000 0.452 181 R N 0.782 121.378 120.500 0.159 0.000 2.679 181 R HA 0.317 4.824 4.340 0.277 0.000 0.269 181 R C -0.318 176.146 176.300 0.274 0.000 1.076 181 R CA 0.507 56.717 56.100 0.184 0.000 1.160 181 R CB 0.032 30.431 30.300 0.164 0.000 1.054 181 R HN 0.172 nan 8.270 nan 0.000 0.507 182 T N -1.670 113.046 114.554 0.269 0.000 2.816 182 T HA 0.456 4.972 4.350 0.277 0.000 0.299 182 T C -1.234 173.662 174.700 0.326 0.000 1.230 182 T CA -1.004 61.318 62.100 0.369 0.000 1.007 182 T CB 2.054 71.098 68.868 0.294 0.000 1.289 182 T HN 0.508 nan 8.240 nan 0.000 0.508 183 D N 1.420 122.058 120.400 0.396 0.000 2.479 183 D HA 0.362 5.168 4.640 0.277 0.000 0.246 183 D C -0.519 175.908 176.300 0.212 0.000 1.336 183 D CA -0.386 53.773 54.000 0.265 0.000 0.967 183 D CB 2.073 43.024 40.800 0.252 0.000 1.275 183 D HN 0.577 nan 8.370 nan 0.000 0.577 184 S N 3.169 118.958 115.700 0.148 0.000 2.552 184 S HA 0.151 4.788 4.470 0.277 0.000 0.289 184 S C -2.003 172.613 174.600 0.025 0.000 1.304 184 S CA -0.723 57.518 58.200 0.068 0.000 1.063 184 S CB 0.436 63.688 63.200 0.086 0.000 0.848 184 S HN 0.356 nan 8.310 nan 0.000 0.499 185 P HA 0.208 nan 4.420 nan 0.000 0.276 185 P C -1.114 176.240 177.300 0.089 0.000 1.230 185 P CA -0.467 62.675 63.100 0.070 0.000 0.776 185 P CB 0.516 32.142 31.700 -0.124 0.000 0.888 186 K N 2.249 122.740 120.400 0.152 0.000 2.357 186 K HA 0.523 5.009 4.320 0.277 0.000 0.251 186 K C 0.347 177.053 176.600 0.176 0.000 1.069 186 K CA -0.515 55.853 56.287 0.135 0.000 0.994 186 K CB 1.084 33.660 32.500 0.128 0.000 1.411 186 K HN 0.477 nan 8.250 nan 0.000 0.450 187 A N 2.874 125.777 122.820 0.139 0.000 2.259 187 A HA 0.460 4.947 4.320 0.277 0.000 0.278 187 A C -0.115 177.611 177.584 0.236 0.000 1.107 187 A CA -0.072 52.055 52.037 0.150 0.000 0.828 187 A CB 0.326 19.360 19.000 0.058 0.000 1.111 187 A HN 0.944 nan 8.150 nan 0.000 0.498 188 H N -3.278 115.900 119.070 0.180 0.000 2.901 188 H HA 0.449 5.171 4.556 0.277 0.000 0.267 188 H C -2.463 173.022 175.328 0.262 0.000 1.434 188 H CA -0.700 55.456 56.048 0.179 0.000 1.215 188 H CB 0.280 30.115 29.762 0.122 0.000 1.825 188 H HN 0.626 nan 8.280 nan 0.000 0.470 189 V N 1.972 122.180 119.914 0.490 0.000 2.656 189 V HA 0.441 4.727 4.120 0.277 0.000 0.307 189 V C 0.348 176.610 176.094 0.280 0.000 1.051 189 V CA -0.098 62.432 62.300 0.383 0.000 0.893 189 V CB 1.691 33.752 31.823 0.397 0.000 0.999 189 V HN 0.970 nan 8.190 nan 0.000 0.426 190 T N 0.293 114.887 114.554 0.066 0.000 2.945 190 T HA 0.674 5.190 4.350 0.277 0.000 0.286 190 T C -0.768 173.437 174.700 -0.825 0.000 1.025 190 T CA -0.626 61.277 62.100 -0.328 0.000 1.039 190 T CB 1.696 70.498 68.868 -0.110 0.000 1.068 190 T HN 0.795 nan 8.240 nan 0.000 0.497 191 H N 0.212 118.563 119.070 -1.198 0.000 2.539 191 H HA 0.500 5.222 4.556 0.277 0.000 0.332 191 H C -1.270 173.618 175.328 -0.735 0.000 1.031 191 H CA -0.611 54.796 56.048 -1.068 0.000 1.206 191 H CB 0.616 29.674 29.762 -1.174 0.000 1.446 191 H HN 0.860 nan 8.280 nan 0.000 0.496 192 H N 5.952 124.619 119.070 -0.670 0.000 2.906 192 H HA 0.198 4.920 4.556 0.277 0.000 0.324 192 H C -1.999 173.031 175.328 -0.496 0.000 0.973 192 H CA -2.464 53.292 56.048 -0.486 0.000 1.321 192 H CB 1.707 31.298 29.762 -0.285 0.000 1.535 192 H HN 0.617 nan 8.280 nan 0.000 0.518 193 P HA -0.130 nan 4.420 nan 0.000 0.261 193 P C 0.094 177.331 177.300 -0.105 0.000 1.277 193 P CA 0.309 63.295 63.100 -0.189 0.000 0.748 193 P CB -0.216 31.431 31.700 -0.089 0.000 1.062 194 R N 0.155 120.592 120.500 -0.105 0.000 4.885 194 R HA 0.143 4.649 4.340 0.277 0.000 0.170 194 R C 0.510 176.773 176.300 -0.062 0.000 2.294 194 R CA 0.309 56.364 56.100 -0.075 0.000 1.799 194 R CB -0.976 29.279 30.300 -0.076 0.000 1.269 194 R HN 0.206 nan 8.270 nan 0.000 0.786 195 S N -0.730 114.941 115.700 -0.048 0.000 2.616 195 S HA 0.048 4.684 4.470 0.277 0.000 0.272 195 S C -1.861 172.728 174.600 -0.018 0.000 0.994 195 S CA -0.962 57.219 58.200 -0.032 0.000 1.002 195 S CB 0.533 63.712 63.200 -0.036 0.000 1.269 195 S HN 0.302 nan 8.310 nan 0.000 0.466 196 K N 0.377 120.771 120.400 -0.009 0.000 2.292 196 K HA 0.527 5.013 4.320 0.277 0.000 0.257 196 K C 0.745 177.348 176.600 0.005 0.000 0.940 196 K CA 0.323 56.612 56.287 0.002 0.000 0.811 196 K CB 0.945 33.447 32.500 0.003 0.000 1.120 196 K HN 1.567 nan 8.250 nan 0.000 0.428 197 G N 2.598 111.407 108.800 0.015 0.000 2.175 197 G HA2 -0.288 3.838 3.960 0.277 0.000 0.265 197 G HA3 -0.288 3.838 3.960 0.277 0.000 0.265 197 G C -0.124 174.783 174.900 0.012 0.000 0.979 197 G CA 0.794 45.905 45.100 0.018 0.000 0.663 197 G HN 0.613 nan 8.290 nan 0.000 0.533 198 E N -1.501 118.699 120.200 0.001 0.000 2.352 198 E HA 0.622 5.138 4.350 0.277 0.000 0.280 198 E C -0.797 175.781 176.600 -0.036 0.000 0.930 198 E CA -0.739 55.648 56.400 -0.021 0.000 0.765 198 E CB 2.800 32.481 29.700 -0.033 0.000 1.219 198 E HN 0.231 nan 8.360 nan 0.000 0.434 199 V N 1.017 120.893 119.914 -0.065 0.000 3.130 199 V HA 0.569 4.855 4.120 0.277 0.000 0.310 199 V C -0.776 175.212 176.094 -0.177 0.000 1.158 199 V CA -0.772 61.467 62.300 -0.103 0.000 1.029 199 V CB 2.560 34.378 31.823 -0.009 0.000 1.057 199 V HN 0.729 nan 8.190 nan 0.000 0.436 200 T N 3.272 117.696 114.554 -0.217 0.000 2.815 200 T HA 0.647 5.163 4.350 0.277 0.000 0.289 200 T C -0.624 173.893 174.700 -0.304 0.000 1.000 200 T CA -0.244 61.715 62.100 -0.236 0.000 0.958 200 T CB 0.808 69.590 68.868 -0.144 0.000 0.944 200 T HN 0.350 nan 8.240 nan 0.000 0.442 201 L N 3.208 124.215 121.223 -0.360 0.000 2.307 201 L HA 0.641 5.148 4.340 0.277 0.000 0.282 201 L C 0.454 177.239 176.870 -0.143 0.000 1.051 201 L CA -0.801 53.847 54.840 -0.321 0.000 0.804 201 L CB 1.379 43.191 42.059 -0.410 0.000 1.197 201 L HN 0.372 nan 8.230 nan 0.000 0.431 202 R N 2.168 122.648 120.500 -0.034 0.000 2.513 202 R HA 0.434 4.940 4.340 0.277 0.000 0.301 202 R C -1.464 174.914 176.300 0.130 0.000 0.968 202 R CA -0.489 55.605 56.100 -0.010 0.000 0.872 202 R CB 1.757 31.896 30.300 -0.267 0.000 1.177 202 R HN 0.709 nan 8.270 nan 0.000 0.444 203 c N 5.609 124.293 118.600 0.141 0.000 2.350 203 c HA 0.615 5.351 4.570 0.277 0.000 0.348 203 c C -1.094 172.908 174.090 -0.147 0.000 1.260 203 c CA -0.490 55.835 56.329 -0.006 0.000 1.966 203 c CB -0.141 42.182 42.510 -0.311 0.000 2.380 203 c HN 0.862 nan 8.230 nan 0.000 0.535 204 W N 3.457 124.651 121.300 -0.177 0.000 2.736 204 W HA 0.638 5.464 4.660 0.276 0.000 0.335 204 W C -0.301 176.209 176.519 -0.014 0.000 1.059 204 W CA -0.442 56.835 57.345 -0.113 0.000 1.226 204 W CB 1.609 30.821 29.460 -0.413 0.000 1.416 204 W HN 0.902 nan 8.180 nan 0.000 0.505 205 A N 4.176 127.224 122.820 0.381 0.000 2.375 205 A HA 0.842 5.329 4.320 0.277 0.000 0.291 205 A C -1.408 176.529 177.584 0.588 0.000 1.160 205 A CA -0.520 51.749 52.037 0.388 0.000 0.747 205 A CB 0.432 19.576 19.000 0.240 0.000 1.170 205 A HN 0.668 nan 8.150 nan 0.000 0.458 206 L N 1.194 122.683 121.223 0.443 0.000 2.323 206 L HA 0.728 5.235 4.340 0.277 0.000 0.265 206 L C 1.311 178.295 176.870 0.191 0.000 1.012 206 L CA -0.431 54.580 54.840 0.285 0.000 0.820 206 L CB 1.902 44.096 42.059 0.225 0.000 1.334 206 L HN 1.147 nan 8.230 nan 0.000 0.427 207 G N 1.408 110.223 108.800 0.025 0.000 2.258 207 G HA2 -0.317 3.810 3.960 0.277 0.000 0.274 207 G HA3 -0.317 3.810 3.960 0.277 0.000 0.274 207 G C -0.136 174.817 174.900 0.089 0.000 1.021 207 G CA 0.851 45.961 45.100 0.017 0.000 0.798 207 G HN 0.541 nan 8.290 nan 0.000 0.507 208 F N -1.712 118.302 119.950 0.108 0.000 2.380 208 F HA 0.864 5.556 4.527 0.276 0.000 0.319 208 F C -0.063 175.911 175.800 0.289 0.000 1.113 208 F CA -2.527 55.487 58.000 0.023 0.000 1.056 208 F CB 0.947 39.784 39.000 -0.273 0.000 1.289 208 F HN 0.237 nan 8.300 nan 0.000 0.515 209 Y N 1.130 121.711 120.300 0.468 0.000 2.522 209 Y HA 0.362 5.077 4.550 0.275 0.000 0.326 209 Y C -2.955 173.284 175.900 0.566 0.000 1.198 209 Y CA -2.103 56.308 58.100 0.518 0.000 1.112 209 Y CB 1.807 40.477 38.460 0.351 0.000 1.342 209 Y HN 0.549 nan 8.280 nan 0.000 0.460 210 P HA 0.141 nan 4.420 nan 0.000 0.275 210 P C 0.070 177.271 177.300 -0.165 0.000 1.270 210 P CA 0.754 63.326 63.100 -0.881 0.000 0.791 210 P CB 0.752 32.039 31.700 -0.689 0.000 1.089 211 A N -0.517 122.004 122.820 -0.498 0.000 2.024 211 A HA -0.129 4.357 4.320 0.277 0.000 0.220 211 A C 0.873 178.412 177.584 -0.075 0.000 1.164 211 A CA 1.231 52.946 52.037 -0.538 0.000 0.643 211 A CB -1.212 17.109 19.000 -1.132 0.000 0.806 211 A HN 0.496 nan 8.150 nan 0.000 0.451 212 D N -0.439 119.880 120.400 -0.135 0.000 2.488 212 D HA 0.362 5.168 4.640 0.277 0.000 0.238 212 D C -0.301 175.964 176.300 -0.059 0.000 1.138 212 D CA 1.024 54.957 54.000 -0.112 0.000 0.873 212 D CB 0.879 41.580 40.800 -0.164 0.000 1.183 212 D HN 0.424 nan 8.370 nan 0.000 0.458 213 I N 0.151 120.666 120.570 -0.091 0.000 2.768 213 I HA 0.084 4.420 4.170 0.277 0.000 0.298 213 I C -1.609 174.449 176.117 -0.099 0.000 1.672 213 I CA -0.280 60.933 61.300 -0.144 0.000 0.962 213 I CB 2.154 39.831 38.000 -0.539 0.000 1.409 213 I HN 0.188 nan 8.210 nan 0.000 0.549 214 T N 6.264 120.794 114.554 -0.040 0.000 2.928 214 T HA 0.577 5.093 4.350 0.277 0.000 0.296 214 T C -0.938 173.813 174.700 0.085 0.000 1.000 214 T CA -0.464 61.646 62.100 0.016 0.000 0.989 214 T CB 1.432 70.301 68.868 0.001 0.000 1.005 214 T HN 0.316 nan 8.240 nan 0.000 0.442 215 L N 3.196 124.430 121.223 0.018 0.000 2.334 215 L HA 0.865 5.371 4.340 0.277 0.000 0.273 215 L C 0.419 177.288 176.870 -0.001 0.000 1.013 215 L CA -0.908 53.920 54.840 -0.020 0.000 0.816 215 L CB 2.086 44.099 42.059 -0.077 0.000 1.278 215 L HN 0.812 nan 8.230 nan 0.000 0.431 216 T N -2.641 111.883 114.554 -0.049 0.000 2.883 216 T HA 0.574 5.090 4.350 0.277 0.000 0.301 216 T C -1.398 173.238 174.700 -0.107 0.000 1.158 216 T CA -0.742 61.363 62.100 0.009 0.000 1.007 216 T CB 1.661 70.606 68.868 0.129 0.000 1.186 216 T HN 0.527 nan 8.240 nan 0.000 0.499 217 W N 0.866 122.231 121.300 0.107 0.000 2.799 217 W HA 0.647 5.473 4.660 0.277 0.000 0.349 217 W C -0.950 175.648 176.519 0.131 0.000 1.100 217 W CA -0.757 56.664 57.345 0.126 0.000 1.174 217 W CB 2.075 31.608 29.460 0.122 0.000 1.427 217 W HN 1.007 nan 8.180 nan 0.000 0.547 218 Q N 2.567 122.706 119.800 0.565 0.000 2.638 218 Q HA 0.199 4.705 4.340 0.277 0.000 0.227 218 Q C -1.581 174.556 176.000 0.228 0.000 0.842 218 Q CA -0.957 55.035 55.803 0.315 0.000 1.095 218 Q CB 0.499 29.357 28.738 0.201 0.000 1.595 218 Q HN 0.463 nan 8.270 nan 0.000 0.511 219 L N 3.716 124.981 121.223 0.069 0.000 2.415 219 L HA 0.188 4.694 4.340 0.277 0.000 0.269 219 L C -0.565 176.223 176.870 -0.137 0.000 1.244 219 L CA 0.402 55.052 54.840 -0.316 0.000 1.113 219 L CB -0.842 40.837 42.059 -0.633 0.000 1.352 219 L HN 0.722 nan 8.230 nan 0.000 0.433 220 N N 3.145 121.813 118.700 -0.053 0.000 2.694 220 N HA 0.091 4.997 4.740 0.277 0.000 0.309 220 N C 0.268 175.770 175.510 -0.013 0.000 1.226 220 N CA 1.198 54.239 53.050 -0.014 0.000 0.696 220 N CB -0.723 37.748 38.487 -0.026 0.000 1.035 220 N HN 1.094 nan 8.380 nan 0.000 0.542 221 G N 0.995 109.804 108.800 0.015 0.000 2.225 221 G HA2 0.038 4.164 3.960 0.277 0.000 0.203 221 G HA3 0.038 4.164 3.960 0.277 0.000 0.203 221 G C -1.304 173.617 174.900 0.035 0.000 1.335 221 G CA -0.341 44.770 45.100 0.017 0.000 1.183 221 G HN 0.755 nan 8.290 nan 0.000 0.488 222 E N 1.154 121.374 120.200 0.034 0.000 2.425 222 E HA 0.443 4.959 4.350 0.277 0.000 0.258 222 E C 0.720 177.362 176.600 0.070 0.000 1.151 222 E CA 0.318 56.745 56.400 0.045 0.000 0.958 222 E CB 0.492 30.214 29.700 0.037 0.000 0.968 222 E HN 0.522 nan 8.360 nan 0.000 0.451 223 E N 0.261 120.509 120.200 0.080 0.000 2.376 223 E HA 0.197 4.713 4.350 0.277 0.000 0.254 223 E C -0.599 176.077 176.600 0.128 0.000 1.213 223 E CA -0.487 55.984 56.400 0.118 0.000 0.945 223 E CB 0.529 30.293 29.700 0.105 0.000 1.057 223 E HN 0.125 nan 8.360 nan 0.000 0.479 224 L N 1.837 123.165 121.223 0.176 0.000 2.319 224 L HA 0.240 4.746 4.340 0.277 0.000 0.281 224 L C 0.436 177.392 176.870 0.142 0.000 1.005 224 L CA 0.104 55.041 54.840 0.161 0.000 0.828 224 L CB 1.120 43.298 42.059 0.200 0.000 1.227 224 L HN 0.769 nan 8.230 nan 0.000 0.415 225 T N -1.854 112.757 114.554 0.094 0.000 3.130 225 T HA 0.072 4.589 4.350 0.277 0.000 0.288 225 T C 0.758 175.489 174.700 0.053 0.000 0.936 225 T CA -0.190 61.955 62.100 0.075 0.000 0.897 225 T CB 0.405 69.307 68.868 0.057 0.000 1.178 225 T HN 0.299 nan 8.240 nan 0.000 0.543 226 Q N 1.249 121.079 119.800 0.051 0.000 2.225 226 Q HA 0.258 4.764 4.340 0.277 0.000 0.222 226 Q C -0.513 175.502 176.000 0.025 0.000 0.887 226 Q CA 0.411 56.235 55.803 0.035 0.000 0.958 226 Q CB 0.018 28.777 28.738 0.035 0.000 1.058 226 Q HN 0.510 nan 8.270 nan 0.000 0.459 227 D N -0.863 119.552 120.400 0.025 0.000 4.220 227 D HA -0.015 4.791 4.640 0.277 0.000 0.196 227 D C -0.691 175.612 176.300 0.004 0.000 0.597 227 D CA 0.015 54.016 54.000 0.003 0.000 0.671 227 D CB -0.343 40.442 40.800 -0.024 0.000 1.694 227 D HN 0.238 nan 8.370 nan 0.000 0.159 228 M N 1.562 121.190 119.600 0.046 0.000 2.209 228 M HA 0.330 4.976 4.480 0.277 0.000 0.355 228 M C -0.359 176.005 176.300 0.107 0.000 1.171 228 M CA -0.140 55.218 55.300 0.097 0.000 1.069 228 M CB 1.491 34.195 32.600 0.174 0.000 1.622 228 M HN -0.100 nan 8.290 nan 0.000 0.459 229 E N 4.472 124.763 120.200 0.152 0.000 2.204 229 E HA 0.469 4.985 4.350 0.277 0.000 0.276 229 E C -2.025 174.660 176.600 0.142 0.000 0.974 229 E CA -0.769 55.720 56.400 0.149 0.000 0.815 229 E CB 1.605 31.450 29.700 0.242 0.000 1.119 229 E HN 0.688 nan 8.360 nan 0.000 0.393 230 L N 6.323 127.528 121.223 -0.030 0.000 2.518 230 L HA 0.243 4.749 4.340 0.277 0.000 0.262 230 L C -0.967 175.706 176.870 -0.328 0.000 0.982 230 L CA -0.737 54.018 54.840 -0.141 0.000 0.873 230 L CB 1.296 43.327 42.059 -0.047 0.000 1.198 230 L HN 0.417 nan 8.230 nan 0.000 0.427 231 V N 1.130 120.623 119.914 -0.702 0.000 3.096 231 V HA 0.333 4.620 4.120 0.277 0.000 0.306 231 V C 0.567 176.443 176.094 -0.364 0.000 1.088 231 V CA -0.571 61.347 62.300 -0.638 0.000 1.129 231 V CB 0.754 31.958 31.823 -1.032 0.000 1.014 231 V HN 0.918 nan 8.190 nan 0.000 0.486 232 E N 1.548 121.606 120.200 -0.237 0.000 2.384 232 E HA 0.123 4.640 4.350 0.277 0.000 0.266 232 E C 0.014 176.560 176.600 -0.090 0.000 1.012 232 E CA -0.376 55.948 56.400 -0.126 0.000 0.901 232 E CB 0.604 30.258 29.700 -0.078 0.000 0.967 232 E HN 0.905 nan 8.360 nan 0.000 0.435 233 T N 4.441 118.982 114.554 -0.022 0.000 2.939 233 T HA 0.074 4.590 4.350 0.277 0.000 0.319 233 T C -0.200 174.563 174.700 0.105 0.000 1.082 233 T CA 0.255 62.399 62.100 0.074 0.000 1.133 233 T CB 0.177 69.104 68.868 0.097 0.000 1.019 233 T HN 0.482 nan 8.240 nan 0.000 0.548 234 R N 1.971 122.576 120.500 0.175 0.000 2.740 234 R HA 0.583 5.089 4.340 0.277 0.000 0.273 234 R C -3.227 173.217 176.300 0.241 0.000 0.998 234 R CA -2.311 53.908 56.100 0.198 0.000 0.900 234 R CB 0.547 30.899 30.300 0.087 0.000 1.223 234 R HN 0.269 nan 8.270 nan 0.000 0.466 235 P HA 0.058 nan 4.420 nan 0.000 0.275 235 P C -0.311 176.861 177.300 -0.213 0.000 1.227 235 P CA -0.227 62.679 63.100 -0.324 0.000 0.781 235 P CB 1.648 33.166 31.700 -0.303 0.000 0.906 236 A N 3.009 125.655 122.820 -0.290 0.000 2.021 236 A HA 0.294 4.780 4.320 0.277 0.000 0.216 236 A C 1.675 179.179 177.584 -0.133 0.000 1.163 236 A CA 1.544 53.490 52.037 -0.153 0.000 0.676 236 A CB -1.148 17.763 19.000 -0.149 0.000 0.818 236 A HN 0.684 nan 8.150 nan 0.000 0.453 237 G N -0.191 108.495 108.800 -0.190 0.000 2.253 237 G HA2 -0.248 3.878 3.960 0.277 0.000 0.209 237 G HA3 -0.248 3.878 3.960 0.277 0.000 0.209 237 G C 0.377 175.197 174.900 -0.133 0.000 0.997 237 G CA 0.825 45.844 45.100 -0.136 0.000 0.640 237 G HN 0.763 nan 8.290 nan 0.000 0.496 238 D N -0.411 119.900 120.400 -0.149 0.000 2.369 238 D HA 0.464 5.270 4.640 0.277 0.000 0.211 238 D C 1.730 177.942 176.300 -0.146 0.000 1.077 238 D CA 0.890 54.816 54.000 -0.122 0.000 0.842 238 D CB 0.145 40.890 40.800 -0.093 0.000 0.947 238 D HN 1.534 nan 8.370 nan 0.000 0.509 239 G N -0.370 108.303 108.800 -0.211 0.000 2.284 239 G HA2 -0.205 3.921 3.960 0.277 0.000 0.201 239 G HA3 -0.205 3.921 3.960 0.277 0.000 0.201 239 G C 0.541 175.318 174.900 -0.205 0.000 0.998 239 G CA 0.137 45.115 45.100 -0.203 0.000 0.651 239 G HN 0.742 nan 8.290 nan 0.000 0.489 240 T N -1.151 113.266 114.554 -0.229 0.000 2.922 240 T HA 0.842 5.358 4.350 0.277 0.000 0.281 240 T C -0.173 174.265 174.700 -0.437 0.000 1.005 240 T CA -0.718 61.342 62.100 -0.065 0.000 0.982 240 T CB 2.204 71.070 68.868 -0.002 0.000 1.158 240 T HN 0.427 nan 8.240 nan 0.000 0.566 241 F N -0.602 119.136 119.950 -0.353 0.000 2.664 241 F HA 0.684 5.375 4.527 0.274 0.000 0.329 241 F C 0.233 175.472 175.800 -0.934 0.000 1.090 241 F CA -1.055 56.624 58.000 -0.535 0.000 0.978 241 F CB 2.052 40.790 39.000 -0.436 0.000 1.378 241 F HN 0.601 nan 8.300 nan 0.000 0.495 242 Q N 0.341 119.965 119.800 -0.293 0.000 2.495 242 Q HA 0.687 5.193 4.340 0.277 0.000 0.287 242 Q C -1.511 174.622 176.000 0.223 0.000 1.078 242 Q CA -1.317 54.461 55.803 -0.042 0.000 0.793 242 Q CB 3.840 32.672 28.738 0.156 0.000 1.459 242 Q HN 0.522 nan 8.270 nan 0.000 0.422 243 K N 0.883 121.511 120.400 0.379 0.000 2.639 243 K HA 0.390 4.877 4.320 0.277 0.000 0.279 243 K C -2.075 174.622 176.600 0.162 0.000 0.976 243 K CA -0.534 55.875 56.287 0.204 0.000 0.861 243 K CB 1.670 34.341 32.500 0.285 0.000 1.436 243 K HN 0.792 nan 8.250 nan 0.000 0.400 244 W N 0.667 121.874 121.300 -0.156 0.000 3.042 244 W HA 0.830 5.658 4.660 0.279 0.000 0.342 244 W C -2.013 174.374 176.519 -0.220 0.000 1.240 244 W CA -1.018 56.116 57.345 -0.352 0.000 1.166 244 W CB 1.324 30.226 29.460 -0.930 0.000 1.469 244 W HN 0.748 nan 8.180 nan 0.000 0.579 245 A N 1.686 124.781 122.820 0.459 0.000 2.566 245 A HA 0.701 5.187 4.320 0.277 0.000 0.297 245 A C -0.907 177.025 177.584 0.580 0.000 1.059 245 A CA -0.145 52.191 52.037 0.498 0.000 0.691 245 A CB 1.458 20.608 19.000 0.250 0.000 1.282 245 A HN 1.176 nan 8.150 nan 0.000 0.401 246 S N -0.190 115.814 115.700 0.507 0.000 2.704 246 S HA 0.933 5.569 4.470 0.277 0.000 0.296 246 S C -0.584 174.009 174.600 -0.012 0.000 1.138 246 S CA -0.133 58.212 58.200 0.241 0.000 0.875 246 S CB 1.425 64.607 63.200 -0.030 0.000 1.151 246 S HN 2.269 nan 8.310 nan 0.000 0.500 247 V N -1.834 117.859 119.914 -0.368 0.000 2.969 247 V HA 0.714 5.000 4.120 0.277 0.000 0.304 247 V C -0.680 175.153 176.094 -0.435 0.000 1.192 247 V CA -0.998 61.050 62.300 -0.420 0.000 0.962 247 V CB 0.969 32.399 31.823 -0.654 0.000 1.045 247 V HN 0.865 nan 8.190 nan 0.000 0.428 248 V N 3.532 123.273 119.914 -0.288 0.000 2.614 248 V HA 0.585 4.871 4.120 0.277 0.000 0.291 248 V C 0.179 176.067 176.094 -0.343 0.000 1.049 248 V CA 0.072 62.220 62.300 -0.253 0.000 1.038 248 V CB 1.298 33.037 31.823 -0.141 0.000 0.980 248 V HN 0.797 nan 8.190 nan 0.000 0.481 249 V N 6.240 125.951 119.914 -0.338 0.000 2.841 249 V HA 0.438 4.724 4.120 0.277 0.000 0.310 249 V C -2.471 173.545 176.094 -0.130 0.000 1.090 249 V CA -1.738 60.343 62.300 -0.364 0.000 0.930 249 V CB 2.925 34.329 31.823 -0.699 0.000 1.014 249 V HN 0.750 nan 8.190 nan 0.000 0.425 250 P HA 0.111 nan 4.420 nan 0.000 0.271 250 P C -0.328 177.003 177.300 0.052 0.000 1.233 250 P CA -0.212 62.903 63.100 0.025 0.000 0.764 250 P CB 0.913 32.647 31.700 0.056 0.000 0.825 251 L N 4.139 125.392 121.223 0.050 0.000 2.667 251 L HA 0.133 4.639 4.340 0.277 0.000 0.278 251 L C 1.356 178.278 176.870 0.088 0.000 1.217 251 L CA 2.318 57.210 54.840 0.087 0.000 0.935 251 L CB -1.071 41.036 42.059 0.080 0.000 1.193 251 L HN 0.857 nan 8.230 nan 0.000 0.493 252 G N 3.234 112.097 108.800 0.105 0.000 2.201 252 G HA2 -0.208 3.918 3.960 0.277 0.000 0.212 252 G HA3 -0.208 3.918 3.960 0.277 0.000 0.212 252 G C 0.791 175.748 174.900 0.096 0.000 0.994 252 G CA 0.205 45.355 45.100 0.082 0.000 0.644 252 G HN 0.558 nan 8.290 nan 0.000 0.508 253 K N 0.362 120.846 120.400 0.141 0.000 2.402 253 K HA 0.313 4.799 4.320 0.277 0.000 0.204 253 K C 1.616 178.398 176.600 0.303 0.000 1.056 253 K CA 0.581 56.984 56.287 0.193 0.000 1.069 253 K CB 0.435 33.071 32.500 0.227 0.000 0.888 253 K HN 0.449 nan 8.250 nan 0.000 0.546 254 E N 1.955 122.307 120.200 0.253 0.000 2.113 254 E HA -0.254 4.263 4.350 0.277 0.000 0.210 254 E C 1.641 178.483 176.600 0.403 0.000 1.040 254 E CA 1.845 58.420 56.400 0.293 0.000 0.847 254 E CB -0.174 29.771 29.700 0.408 0.000 0.755 254 E HN 0.320 nan 8.360 nan 0.000 0.459 255 Q N 0.103 120.082 119.800 0.298 0.000 2.443 255 Q HA -0.098 4.408 4.340 0.277 0.000 0.213 255 Q C 1.077 177.201 176.000 0.207 0.000 0.982 255 Q CA 0.639 56.565 55.803 0.205 0.000 0.894 255 Q CB -0.081 28.666 28.738 0.015 0.000 0.947 255 Q HN 0.304 nan 8.270 nan 0.000 0.480 256 N N -0.442 118.394 118.700 0.226 0.000 2.412 256 N HA -0.019 4.888 4.740 0.277 0.000 0.184 256 N C -0.572 174.952 175.510 0.023 0.000 1.101 256 N CA 0.495 53.598 53.050 0.088 0.000 0.881 256 N CB 0.253 38.729 38.487 -0.017 0.000 0.969 256 N HN 0.202 nan 8.380 nan 0.000 0.459 257 Y N 0.052 120.445 120.300 0.156 0.000 2.334 257 Y HA 0.351 5.067 4.550 0.277 0.000 0.328 257 Y C 0.936 177.113 175.900 0.462 0.000 1.130 257 Y CA -0.656 57.585 58.100 0.234 0.000 1.163 257 Y CB 1.407 39.884 38.460 0.028 0.000 1.207 257 Y HN -0.308 nan 8.280 nan 0.000 0.471 258 T N 2.271 117.172 114.554 0.579 0.000 2.855 258 T HA 0.489 5.005 4.350 0.277 0.000 0.281 258 T C -1.158 173.678 174.700 0.227 0.000 1.007 258 T CA -0.520 61.812 62.100 0.388 0.000 1.009 258 T CB 0.541 69.519 68.868 0.184 0.000 0.983 258 T HN 0.839 nan 8.240 nan 0.000 0.455 259 c N 6.173 124.660 118.600 -0.189 0.000 2.379 259 c HA 0.753 5.489 4.570 0.277 0.000 0.323 259 c C -0.378 173.526 174.090 -0.310 0.000 1.262 259 c CA -0.738 55.215 56.329 -0.627 0.000 1.581 259 c CB -0.154 41.684 42.510 -1.121 0.000 2.221 259 c HN 0.977 nan 8.230 nan 0.000 0.497 260 R N 4.859 125.207 120.500 -0.254 0.000 2.445 260 R HA 0.668 5.175 4.340 0.277 0.000 0.308 260 R C -1.373 174.747 176.300 -0.301 0.000 0.961 260 R CA -0.609 55.342 56.100 -0.248 0.000 0.862 260 R CB 1.806 32.027 30.300 -0.133 0.000 1.144 260 R HN 0.570 nan 8.270 nan 0.000 0.447 261 V N 4.258 123.931 119.914 -0.401 0.000 2.384 261 V HA 0.322 4.608 4.120 0.277 0.000 0.287 261 V C -1.055 174.774 176.094 -0.442 0.000 1.020 261 V CA -0.785 61.333 62.300 -0.303 0.000 0.850 261 V CB 1.037 32.740 31.823 -0.199 0.000 0.987 261 V HN 0.589 nan 8.190 nan 0.000 0.436 262 Y N 4.173 124.419 120.300 -0.090 0.000 2.334 262 Y HA 0.702 5.418 4.550 0.277 0.000 0.336 262 Y C 0.032 175.902 175.900 -0.050 0.000 0.960 262 Y CA -0.394 57.668 58.100 -0.063 0.000 1.164 262 Y CB 1.284 39.701 38.460 -0.072 0.000 1.155 262 Y HN 0.792 nan 8.280 nan 0.000 0.478 263 H N 0.999 120.046 119.070 -0.038 0.000 3.012 263 H HA 0.257 4.978 4.556 0.277 0.000 0.367 263 H C 0.083 175.397 175.328 -0.023 0.000 1.211 263 H CA -0.869 55.131 56.048 -0.079 0.000 1.139 263 H CB 1.671 31.345 29.762 -0.147 0.000 1.838 263 H HN 0.704 nan 8.280 nan 0.000 0.550 264 E N 1.737 121.680 120.200 -0.429 0.000 2.479 264 E HA 0.109 4.625 4.350 0.277 0.000 0.193 264 E C 0.664 177.241 176.600 -0.038 0.000 1.049 264 E CA 0.411 56.704 56.400 -0.179 0.000 0.870 264 E CB 0.465 30.050 29.700 -0.191 0.000 0.944 264 E HN 0.675 nan 8.360 nan 0.000 0.492 265 G N 1.033 109.932 108.800 0.164 0.000 2.838 265 G HA2 0.081 4.207 3.960 0.277 0.000 0.210 265 G HA3 0.081 4.207 3.960 0.277 0.000 0.210 265 G C 0.263 175.288 174.900 0.210 0.000 1.153 265 G CA -0.291 44.974 45.100 0.275 0.000 0.778 265 G HN 0.131 nan 8.290 nan 0.000 0.539 266 L N 2.402 123.742 121.223 0.195 0.000 2.260 266 L HA 0.384 4.890 4.340 0.277 0.000 0.289 266 L C -0.690 176.215 176.870 0.057 0.000 1.057 266 L CA -2.360 52.543 54.840 0.104 0.000 0.811 266 L CB 1.593 43.700 42.059 0.080 0.000 1.184 266 L HN -0.120 nan 8.230 nan 0.000 0.429 267 P HA -0.185 nan 4.420 nan 0.000 0.218 267 P C -0.475 176.835 177.300 0.017 0.000 1.146 267 P CA 1.160 64.277 63.100 0.029 0.000 0.820 267 P CB 0.246 31.962 31.700 0.026 0.000 0.778 268 E N -1.699 118.504 120.200 0.005 0.000 2.437 268 E HA 0.456 4.972 4.350 0.277 0.000 0.280 268 E C -3.144 173.422 176.600 -0.057 0.000 1.044 268 E CA -2.473 53.920 56.400 -0.012 0.000 0.826 268 E CB 0.677 30.371 29.700 -0.011 0.000 1.358 268 E HN -0.205 nan 8.360 nan 0.000 0.459 269 P HA 0.068 nan 4.420 nan 0.000 0.269 269 P C -0.527 176.633 177.300 -0.233 0.000 1.209 269 P CA -0.072 62.856 63.100 -0.287 0.000 0.776 269 P CB 0.761 32.231 31.700 -0.384 0.000 0.876 270 L N 2.299 123.354 121.223 -0.279 0.000 2.307 270 L HA 0.357 4.864 4.340 0.277 0.000 0.282 270 L C 0.597 177.356 176.870 -0.184 0.000 1.051 270 L CA -0.151 54.585 54.840 -0.174 0.000 0.804 270 L CB 1.336 43.316 42.059 -0.132 0.000 1.197 270 L HN 0.367 nan 8.230 nan 0.000 0.431 271 T N 4.317 118.808 114.554 -0.105 0.000 2.807 271 T HA 0.740 5.256 4.350 0.277 0.000 0.279 271 T C -0.721 173.960 174.700 -0.031 0.000 0.993 271 T CA -0.466 61.589 62.100 -0.075 0.000 0.970 271 T CB 1.592 70.436 68.868 -0.041 0.000 0.950 271 T HN 0.127 nan 8.240 nan 0.000 0.441 272 L N 2.351 123.561 121.223 -0.023 0.000 2.424 272 L HA 0.670 5.177 4.340 0.277 0.000 0.258 272 L C -0.085 176.855 176.870 0.116 0.000 0.995 272 L CA -0.773 54.092 54.840 0.041 0.000 0.821 272 L CB 2.218 44.297 42.059 0.033 0.000 1.383 272 L HN 0.452 nan 8.230 nan 0.000 0.410 273 R N -0.198 120.417 120.500 0.192 0.000 2.888 273 R HA 0.409 4.915 4.340 0.277 0.000 0.266 273 R C -1.107 175.435 176.300 0.403 0.000 1.020 273 R CA -0.765 55.513 56.100 0.297 0.000 0.963 273 R CB 2.350 32.772 30.300 0.202 0.000 1.197 273 R HN 0.770 nan 8.270 nan 0.000 0.481 274 W N 0.000 121.428 121.300 0.213 0.000 2.388 274 W HA 0.000 4.826 4.660 0.277 0.000 0.303 274 W CA 0.000 57.441 57.345 0.159 0.000 1.226 274 W CB 0.000 29.538 29.460 0.131 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535