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 3nfm_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PSSYGMFIKD LRNALPHTEK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGNTI TVAVDVTNVY IMGYLALTTS YFFNEPAADL ASQYVFRSAR DATA SEQUENCE RKITLPYSGN YERLQIAAGK PREKIPIGLP ALDTAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSSATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGVFR TPTVLVDSKG NRVQITNVTS NVVTSNIQLL LNTKNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.406 176.300 0.176 0.000 2.045 1 D CA 0.000 54.089 54.000 0.148 0.000 0.868 1 D CB 0.000 40.959 40.800 0.266 0.000 0.688 2 V N -2.300 117.718 119.914 0.174 0.000 2.960 2 V HA 0.994 5.104 4.120 -0.018 0.000 0.315 2 V C -0.385 175.915 176.094 0.344 0.000 1.087 2 V CA -0.413 62.036 62.300 0.248 0.000 0.982 2 V CB 2.043 33.999 31.823 0.223 0.000 1.039 2 V HN 0.554 nan 8.190 nan 0.000 0.437 3 S N 1.871 117.814 115.700 0.405 0.000 2.595 3 S HA 0.898 5.358 4.470 -0.018 0.000 0.281 3 S C -1.456 173.378 174.600 0.391 0.000 1.117 3 S CA -0.354 58.089 58.200 0.405 0.000 0.873 3 S CB 1.904 65.328 63.200 0.375 0.000 1.108 3 S HN 1.082 nan 8.310 nan 0.000 0.477 4 F N 1.739 121.692 119.950 0.005 0.000 2.604 4 F HA 0.539 5.055 4.527 -0.019 0.000 0.316 4 F C -1.234 174.570 175.800 0.007 0.000 1.136 4 F CA -0.810 57.089 58.000 -0.169 0.000 0.989 4 F CB 1.297 39.792 39.000 -0.841 0.000 1.258 4 F HN 0.538 nan 8.300 nan 0.000 0.451 5 R N 5.990 126.232 120.500 -0.430 0.000 2.494 5 R HA 0.504 4.833 4.340 -0.018 0.000 0.305 5 R C 0.133 176.006 176.300 -0.711 0.000 0.959 5 R CA -0.810 55.046 56.100 -0.406 0.000 0.864 5 R CB 2.246 32.356 30.300 -0.317 0.000 1.159 5 R HN 0.700 nan 8.270 nan 0.000 0.446 6 L N 0.911 121.841 121.223 -0.488 0.000 2.162 6 L HA 0.025 4.355 4.340 -0.018 0.000 0.205 6 L C 1.055 177.850 176.870 -0.126 0.000 1.086 6 L CA 1.113 55.721 54.840 -0.387 0.000 0.778 6 L CB -0.001 41.960 42.059 -0.164 0.000 0.928 6 L HN 0.536 nan 8.230 nan 0.000 0.446 7 S N 0.271 115.901 115.700 -0.117 0.000 2.811 7 S HA 0.232 4.691 4.470 -0.018 0.000 0.325 7 S C 1.241 175.798 174.600 -0.071 0.000 1.224 7 S CA 0.707 58.823 58.200 -0.139 0.000 1.125 7 S CB -0.555 62.439 63.200 -0.343 0.000 0.867 7 S HN 0.673 nan 8.310 nan 0.000 0.512 8 G N 3.016 111.845 108.800 0.048 0.000 2.176 8 G HA2 -0.156 3.793 3.960 -0.018 0.000 0.253 8 G HA3 -0.156 3.793 3.960 -0.018 0.000 0.253 8 G C 0.260 175.218 174.900 0.096 0.000 0.979 8 G CA 0.027 45.164 45.100 0.061 0.000 0.641 8 G HN 1.427 nan 8.290 nan 0.000 0.530 9 A N 0.541 123.410 122.820 0.081 0.000 2.462 9 A HA 0.552 4.862 4.320 -0.018 0.000 0.243 9 A C 0.493 178.216 177.584 0.233 0.000 1.076 9 A CA 1.081 53.205 52.037 0.145 0.000 0.773 9 A CB 0.294 19.310 19.000 0.026 0.000 1.010 9 A HN 1.178 nan 8.150 nan 0.000 0.493 10 D N 0.945 121.498 120.400 0.255 0.000 2.626 10 D HA 0.397 5.026 4.640 -0.018 0.000 0.278 10 D C -2.821 173.578 176.300 0.166 0.000 1.211 10 D CA -1.572 52.546 54.000 0.197 0.000 0.903 10 D CB 0.104 41.056 40.800 0.253 0.000 1.408 10 D HN 0.094 nan 8.370 nan 0.000 0.454 11 P HA -0.143 nan 4.420 nan 0.000 0.218 11 P C 1.402 178.793 177.300 0.152 0.000 1.146 11 P CA 1.661 64.826 63.100 0.107 0.000 0.813 11 P CB 0.272 32.001 31.700 0.049 0.000 0.778 12 S N -0.464 115.320 115.700 0.140 0.000 2.338 12 S HA -0.135 4.325 4.470 -0.018 0.000 0.218 12 S C 2.117 176.802 174.600 0.142 0.000 1.032 12 S CA 1.938 60.210 58.200 0.119 0.000 0.999 12 S CB -0.981 62.283 63.200 0.107 0.000 0.905 12 S HN 0.272 nan 8.310 nan 0.000 0.439 13 S N -0.051 115.776 115.700 0.211 0.000 2.423 13 S HA -0.121 4.339 4.470 -0.018 0.000 0.231 13 S C 1.799 176.568 174.600 0.282 0.000 1.014 13 S CA 1.118 59.480 58.200 0.270 0.000 0.965 13 S CB -0.885 62.523 63.200 0.346 0.000 0.785 13 S HN 0.687 nan 8.310 nan 0.000 0.495 14 Y N 3.055 123.433 120.300 0.129 0.000 2.242 14 Y HA 0.115 4.656 4.550 -0.016 0.000 0.291 14 Y C 2.411 178.231 175.900 -0.133 0.000 1.137 14 Y CA 0.844 58.794 58.100 -0.249 0.000 1.181 14 Y CB -1.074 37.318 38.460 -0.115 0.000 0.989 14 Y HN 0.261 nan 8.280 nan 0.000 0.527 15 G N 0.370 109.107 108.800 -0.105 0.000 2.440 15 G HA2 -0.290 3.659 3.960 -0.018 0.000 0.218 15 G HA3 -0.290 3.659 3.960 -0.018 0.000 0.218 15 G C 1.634 176.411 174.900 -0.206 0.000 1.154 15 G CA 1.344 46.332 45.100 -0.187 0.000 0.767 15 G HN 0.456 nan 8.290 nan 0.000 0.552 16 M N -0.351 119.200 119.600 -0.082 0.000 2.117 16 M HA 0.058 4.527 4.480 -0.018 0.000 0.262 16 M C 2.355 178.611 176.300 -0.074 0.000 1.065 16 M CA 1.275 56.549 55.300 -0.044 0.000 1.114 16 M CB -0.432 32.197 32.600 0.049 0.000 1.361 16 M HN 0.308 nan 8.290 nan 0.000 0.408 17 F N 1.581 121.402 119.950 -0.215 0.000 2.102 17 F HA -0.188 4.329 4.527 -0.017 0.000 0.298 17 F C 1.952 177.576 175.800 -0.295 0.000 1.105 17 F CA 1.395 59.260 58.000 -0.225 0.000 1.239 17 F CB -0.346 38.425 39.000 -0.382 0.000 0.991 17 F HN -0.028 nan 8.300 nan 0.000 0.474 18 I N 1.074 121.018 120.570 -1.044 0.000 2.614 18 I HA -0.195 3.964 4.170 -0.018 0.000 0.258 18 I C 2.338 178.116 176.117 -0.564 0.000 1.189 18 I CA 1.210 61.887 61.300 -1.038 0.000 1.462 18 I CB -1.297 36.157 38.000 -0.911 0.000 1.092 18 I HN 0.341 nan 8.210 nan 0.000 0.442 19 K N 0.926 121.097 120.400 -0.383 0.000 2.076 19 K HA -0.151 4.158 4.320 -0.018 0.000 0.204 19 K C 1.547 178.036 176.600 -0.186 0.000 1.051 19 K CA 1.264 57.417 56.287 -0.222 0.000 0.949 19 K CB 0.135 32.550 32.500 -0.142 0.000 0.726 19 K HN 0.130 nan 8.250 nan 0.000 0.443 20 D N 1.298 121.590 120.400 -0.181 0.000 2.117 20 D HA -0.176 4.453 4.640 -0.018 0.000 0.197 20 D C 1.937 178.157 176.300 -0.134 0.000 0.987 20 D CA 0.796 54.737 54.000 -0.099 0.000 0.829 20 D CB -0.281 40.512 40.800 -0.011 0.000 0.961 20 D HN 0.162 nan 8.370 nan 0.000 0.460 21 L N 1.417 122.470 121.223 -0.283 0.000 2.013 21 L HA -0.179 4.151 4.340 -0.018 0.000 0.212 21 L C 2.184 178.948 176.870 -0.176 0.000 1.073 21 L CA 1.762 56.441 54.840 -0.268 0.000 0.753 21 L CB -0.418 41.325 42.059 -0.527 0.000 0.890 21 L HN -0.141 nan 8.230 nan 0.000 0.432 22 R N -0.458 119.923 120.500 -0.198 0.000 2.096 22 R HA -0.118 4.212 4.340 -0.018 0.000 0.235 22 R C 2.054 178.314 176.300 -0.068 0.000 1.127 22 R CA 1.768 57.790 56.100 -0.131 0.000 0.968 22 R CB -0.524 29.692 30.300 -0.140 0.000 0.861 22 R HN 0.583 nan 8.270 nan 0.000 0.440 23 N N -0.084 118.580 118.700 -0.060 0.000 2.453 23 N HA -0.097 4.633 4.740 -0.018 0.000 0.183 23 N C 1.271 176.786 175.510 0.008 0.000 1.041 23 N CA 0.576 53.619 53.050 -0.011 0.000 0.900 23 N CB 0.114 38.593 38.487 -0.013 0.000 0.961 23 N HN 0.230 nan 8.380 nan 0.000 0.443 24 A N 0.402 123.218 122.820 -0.006 0.000 2.178 24 A HA 0.164 4.473 4.320 -0.018 0.000 0.211 24 A C 0.592 178.184 177.584 0.013 0.000 1.157 24 A CA 0.011 52.053 52.037 0.008 0.000 0.780 24 A CB 0.090 19.098 19.000 0.013 0.000 0.828 24 A HN 0.095 nan 8.150 nan 0.000 0.476 25 L N 2.257 123.489 121.223 0.014 0.000 2.290 25 L HA 0.314 4.644 4.340 -0.018 0.000 0.284 25 L C -2.176 174.740 176.870 0.077 0.000 1.078 25 L CA -1.830 53.025 54.840 0.026 0.000 0.815 25 L CB 0.837 42.902 42.059 0.010 0.000 1.162 25 L HN 0.129 nan 8.230 nan 0.000 0.435 26 P HA 0.266 nan 4.420 nan 0.000 0.284 26 P C -1.383 175.980 177.300 0.105 0.000 1.253 26 P CA -0.099 63.028 63.100 0.045 0.000 0.800 26 P CB 1.172 32.858 31.700 -0.023 0.000 0.961 27 H N -0.033 119.017 119.070 -0.033 0.000 3.008 27 H HA 0.435 4.981 4.556 -0.018 0.000 0.354 27 H C -0.516 174.793 175.328 -0.032 0.000 1.252 27 H CA -0.668 55.360 56.048 -0.033 0.000 1.117 27 H CB 1.241 30.987 29.762 -0.027 0.000 1.857 27 H HN 0.384 nan 8.280 nan 0.000 0.547 28 T N -2.048 112.485 114.554 -0.036 0.000 3.041 28 T HA 0.252 4.592 4.350 -0.018 0.000 0.276 28 T C 0.290 174.988 174.700 -0.004 0.000 0.948 28 T CA -0.152 61.894 62.100 -0.090 0.000 0.885 28 T CB 0.905 69.734 68.868 -0.065 0.000 1.175 28 T HN 0.592 nan 8.240 nan 0.000 0.529 29 E N 0.393 120.645 120.200 0.087 0.000 2.393 29 E HA 0.558 4.897 4.350 -0.018 0.000 0.273 29 E C -1.621 175.046 176.600 0.113 0.000 0.918 29 E CA -0.878 55.563 56.400 0.068 0.000 0.773 29 E CB 1.828 31.537 29.700 0.015 0.000 1.275 29 E HN 0.068 nan 8.360 nan 0.000 0.451 30 K N 1.260 121.689 120.400 0.049 0.000 2.316 30 K HA 0.508 4.818 4.320 -0.018 0.000 0.251 30 K C -1.426 175.158 176.600 -0.027 0.000 0.934 30 K CA -0.872 55.423 56.287 0.013 0.000 0.802 30 K CB 2.375 34.885 32.500 0.015 0.000 1.171 30 K HN 0.199 nan 8.250 nan 0.000 0.426 31 V N 3.955 123.858 119.914 -0.019 0.000 2.378 31 V HA 0.165 4.274 4.120 -0.018 0.000 0.288 31 V C -0.740 175.397 176.094 0.073 0.000 1.016 31 V CA -0.567 61.715 62.300 -0.030 0.000 0.840 31 V CB 0.442 32.279 31.823 0.023 0.000 0.994 31 V HN 0.788 nan 8.190 nan 0.000 0.431 32 Y N 4.089 124.392 120.300 0.006 0.000 3.305 32 Y HA -0.266 4.273 4.550 -0.018 0.000 0.212 32 Y C 1.234 177.138 175.900 0.007 0.000 1.248 32 Y CA 0.976 59.084 58.100 0.013 0.000 1.359 32 Y CB -1.694 36.782 38.460 0.028 0.000 1.407 32 Y HN 1.040 nan 8.280 nan 0.000 0.572 33 N N -0.483 118.257 118.700 0.066 0.000 2.780 33 N HA -0.205 4.525 4.740 -0.018 0.000 0.248 33 N C -1.134 174.392 175.510 0.026 0.000 1.102 33 N CA 1.284 54.359 53.050 0.042 0.000 0.697 33 N CB -1.070 37.450 38.487 0.055 0.000 1.028 33 N HN 0.630 nan 8.380 nan 0.000 0.554 34 I N -0.037 120.540 120.570 0.012 0.000 2.478 34 I HA 0.354 4.513 4.170 -0.018 0.000 0.287 34 I C -2.222 173.837 176.117 -0.097 0.000 1.042 34 I CA -2.087 59.197 61.300 -0.026 0.000 1.067 34 I CB 2.143 40.154 38.000 0.018 0.000 1.233 34 I HN -0.120 nan 8.210 nan 0.000 0.431 35 P HA -0.061 nan 4.420 nan 0.000 0.260 35 P C -0.785 176.403 177.300 -0.187 0.000 1.172 35 P CA -0.008 62.837 63.100 -0.426 0.000 0.760 35 P CB 0.353 31.640 31.700 -0.689 0.000 0.773 36 L N 5.620 126.789 121.223 -0.089 0.000 2.257 36 L HA 0.281 4.611 4.340 -0.018 0.000 0.290 36 L C -0.462 176.415 176.870 0.013 0.000 1.044 36 L CA -0.331 54.490 54.840 -0.032 0.000 0.810 36 L CB 0.173 42.222 42.059 -0.016 0.000 1.193 36 L HN 0.221 nan 8.230 nan 0.000 0.425 37 L N 5.123 126.342 121.223 -0.007 0.000 2.461 37 L HA 0.134 4.463 4.340 -0.018 0.000 0.272 37 L C 0.298 177.163 176.870 -0.009 0.000 1.197 37 L CA -0.141 54.707 54.840 0.013 0.000 0.836 37 L CB 0.321 42.390 42.059 0.016 0.000 1.105 37 L HN 0.557 nan 8.230 nan 0.000 0.477 38 L N 3.497 124.715 121.223 -0.009 0.000 2.492 38 L HA -0.019 4.310 4.340 -0.018 0.000 0.280 38 L C -1.376 175.463 176.870 -0.052 0.000 1.240 38 L CA -1.015 53.806 54.840 -0.031 0.000 0.831 38 L CB 0.013 42.047 42.059 -0.043 0.000 1.100 38 L HN 0.487 nan 8.230 nan 0.000 0.505 39 P HA -0.046 nan 4.420 nan 0.000 0.217 39 P C -0.380 176.881 177.300 -0.064 0.000 1.154 39 P CA 0.718 63.783 63.100 -0.058 0.000 0.841 39 P CB 0.348 32.018 31.700 -0.049 0.000 0.788 40 S N -3.156 112.502 115.700 -0.070 0.000 2.587 40 S HA 0.564 5.023 4.470 -0.018 0.000 0.269 40 S C -1.425 173.114 174.600 -0.102 0.000 1.154 40 S CA -0.790 57.358 58.200 -0.086 0.000 0.824 40 S CB 1.492 64.649 63.200 -0.071 0.000 1.118 40 S HN -0.227 nan 8.310 nan 0.000 0.462 41 V N 1.197 121.027 119.914 -0.141 0.000 2.668 41 V HA 0.658 4.768 4.120 -0.018 0.000 0.304 41 V C -0.188 175.787 176.094 -0.199 0.000 1.071 41 V CA -0.579 61.625 62.300 -0.160 0.000 0.894 41 V CB 1.948 33.659 31.823 -0.188 0.000 1.008 41 V HN 1.012 nan 8.190 nan 0.000 0.425 42 S N 3.252 118.855 115.700 -0.161 0.000 2.489 42 S HA 0.699 5.158 4.470 -0.018 0.000 0.277 42 S C 0.548 175.012 174.600 -0.228 0.000 1.230 42 S CA 0.917 59.018 58.200 -0.165 0.000 1.053 42 S CB 0.500 63.644 63.200 -0.093 0.000 0.955 42 S HN 1.938 nan 8.310 nan 0.000 0.488 43 G N 3.543 112.132 108.800 -0.351 0.000 2.527 43 G HA2 -0.093 3.857 3.960 -0.018 0.000 0.227 43 G HA3 -0.093 3.857 3.960 -0.018 0.000 0.227 43 G C 0.770 175.224 174.900 -0.742 0.000 1.291 43 G CA -0.080 44.691 45.100 -0.548 0.000 0.904 43 G HN 1.451 nan 8.290 nan 0.000 0.577 44 A N -0.144 122.416 122.820 -0.433 0.000 2.119 44 A HA 0.405 4.715 4.320 -0.018 0.000 0.217 44 A C 2.674 180.168 177.584 -0.149 0.000 1.153 44 A CA 2.120 54.061 52.037 -0.160 0.000 0.692 44 A CB -0.795 18.251 19.000 0.078 0.000 0.799 44 A HN 2.263 nan 8.150 nan 0.000 0.458 45 G N -0.571 108.112 108.800 -0.195 0.000 2.509 45 G HA2 -0.192 3.757 3.960 -0.018 0.000 0.218 45 G HA3 -0.192 3.757 3.960 -0.018 0.000 0.218 45 G C 1.542 176.301 174.900 -0.235 0.000 1.124 45 G CA 0.717 45.724 45.100 -0.155 0.000 0.776 45 G HN 0.549 nan 8.290 nan 0.000 0.547 46 R N -0.889 119.338 120.500 -0.454 0.000 2.280 46 R HA 0.036 4.366 4.340 -0.018 0.000 0.207 46 R C -0.378 175.507 176.300 -0.691 0.000 1.043 46 R CA 0.328 56.032 56.100 -0.661 0.000 1.006 46 R CB -0.057 29.635 30.300 -1.013 0.000 0.885 46 R HN 0.360 nan 8.270 nan 0.000 0.467 47 Y N -0.046 120.215 120.300 -0.064 0.000 2.364 47 Y HA 0.320 4.860 4.550 -0.017 0.000 0.340 47 Y C -0.452 175.441 175.900 -0.013 0.000 0.975 47 Y CA -1.540 56.544 58.100 -0.026 0.000 1.089 47 Y CB 1.513 39.952 38.460 -0.035 0.000 1.192 47 Y HN -0.138 nan 8.280 nan 0.000 0.454 48 L N 4.534 125.854 121.223 0.163 0.000 2.295 48 L HA 0.609 4.938 4.340 -0.018 0.000 0.285 48 L C -1.342 175.591 176.870 0.105 0.000 1.035 48 L CA -0.514 54.388 54.840 0.103 0.000 0.806 48 L CB 0.827 42.931 42.059 0.076 0.000 1.214 48 L HN 0.583 nan 8.230 nan 0.000 0.426 49 L N 6.292 127.551 121.223 0.059 0.000 2.265 49 L HA 0.453 4.783 4.340 -0.018 0.000 0.289 49 L C -0.254 176.519 176.870 -0.160 0.000 1.033 49 L CA -0.261 54.576 54.840 -0.005 0.000 0.814 49 L CB 1.134 43.192 42.059 -0.001 0.000 1.203 49 L HN 0.639 nan 8.230 nan 0.000 0.423 50 M N 3.194 122.739 119.600 -0.091 0.000 2.264 50 M HA 0.375 4.845 4.480 -0.018 0.000 0.352 50 M C -0.705 175.475 176.300 -0.199 0.000 1.173 50 M CA -0.535 54.738 55.300 -0.046 0.000 1.075 50 M CB 1.303 33.991 32.600 0.147 0.000 1.621 50 M HN 0.407 nan 8.290 nan 0.000 0.457 51 H N 4.648 123.819 119.070 0.169 0.000 2.541 51 H HA 0.537 5.082 4.556 -0.018 0.000 0.316 51 H C -0.901 174.465 175.328 0.062 0.000 1.043 51 H CA -0.311 55.783 56.048 0.076 0.000 1.232 51 H CB 0.987 30.872 29.762 0.205 0.000 1.406 51 H HN 0.560 nan 8.280 nan 0.000 0.469 52 L N 3.826 125.015 121.223 -0.056 0.000 2.346 52 L HA 0.449 4.778 4.340 -0.018 0.000 0.274 52 L C -0.756 175.970 176.870 -0.240 0.000 1.007 52 L CA -0.775 54.041 54.840 -0.039 0.000 0.818 52 L CB 1.331 43.351 42.059 -0.066 0.000 1.284 52 L HN 0.328 nan 8.230 nan 0.000 0.424 53 F N 1.359 121.247 119.950 -0.103 0.000 2.518 53 F HA 0.331 4.848 4.527 -0.017 0.000 0.323 53 F C 0.421 176.141 175.800 -0.132 0.000 1.129 53 F CA -1.118 56.818 58.000 -0.107 0.000 0.920 53 F CB 1.426 40.359 39.000 -0.112 0.000 1.160 53 F HN 0.516 nan 8.300 nan 0.000 0.440 54 N N 1.703 120.431 118.700 0.047 0.000 2.294 54 N HA -0.058 4.671 4.740 -0.018 0.000 0.248 54 N C 0.899 176.453 175.510 0.073 0.000 1.300 54 N CA -0.291 52.780 53.050 0.035 0.000 0.925 54 N CB -0.007 38.492 38.487 0.019 0.000 1.188 54 N HN 0.680 nan 8.380 nan 0.000 0.512 55 Y N -0.691 119.589 120.300 -0.034 0.000 2.256 55 Y HA -0.139 4.400 4.550 -0.018 0.000 0.288 55 Y C 0.816 176.708 175.900 -0.012 0.000 1.155 55 Y CA 1.833 59.914 58.100 -0.032 0.000 1.203 55 Y CB -0.051 38.391 38.460 -0.029 0.000 0.980 55 Y HN 0.512 nan 8.280 nan 0.000 0.530 56 D N -0.977 119.449 120.400 0.044 0.000 2.340 56 D HA 0.120 4.749 4.640 -0.018 0.000 0.220 56 D C 1.774 178.053 176.300 -0.036 0.000 1.039 56 D CA 1.132 55.120 54.000 -0.020 0.000 0.866 56 D CB 0.121 40.960 40.800 0.064 0.000 0.913 56 D HN 0.521 nan 8.370 nan 0.000 0.523 57 G N 0.723 109.523 108.800 0.000 0.000 2.179 57 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.220 57 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.220 57 G C 0.262 175.254 174.900 0.154 0.000 0.990 57 G CA -0.511 44.638 45.100 0.081 0.000 0.646 57 G HN 0.167 nan 8.290 nan 0.000 0.517 58 N N 0.506 119.244 118.700 0.063 0.000 2.467 58 N HA 0.574 5.303 4.740 -0.018 0.000 0.262 58 N C 0.000 175.442 175.510 -0.114 0.000 1.234 58 N CA 0.872 53.916 53.050 -0.011 0.000 0.952 58 N CB 1.432 39.898 38.487 -0.036 0.000 1.158 58 N HN 0.283 nan 8.380 nan 0.000 0.463 59 T N -0.206 114.199 114.554 -0.248 0.000 2.896 59 T HA 0.769 5.109 4.350 -0.018 0.000 0.297 59 T C -0.945 173.554 174.700 -0.336 0.000 1.108 59 T CA -0.746 61.047 62.100 -0.510 0.000 1.004 59 T CB 0.648 68.945 68.868 -0.951 0.000 1.159 59 T HN 0.452 nan 8.240 nan 0.000 0.499 60 I N -0.377 119.995 120.570 -0.330 0.000 2.802 60 I HA 0.726 4.886 4.170 -0.018 0.000 0.298 60 I C -0.929 175.098 176.117 -0.149 0.000 1.176 60 I CA -0.801 60.378 61.300 -0.201 0.000 1.025 60 I CB 2.632 40.521 38.000 -0.184 0.000 1.243 60 I HN 0.424 nan 8.210 nan 0.000 0.424 61 T N 4.128 118.622 114.554 -0.100 0.000 2.786 61 T HA 0.560 4.900 4.350 -0.018 0.000 0.283 61 T C -0.371 174.343 174.700 0.024 0.000 0.992 61 T CA -0.432 61.667 62.100 -0.002 0.000 0.954 61 T CB 1.633 70.586 68.868 0.142 0.000 0.934 61 T HN 0.416 nan 8.240 nan 0.000 0.440 62 V N 2.774 122.745 119.914 0.096 0.000 2.472 62 V HA 0.760 4.869 4.120 -0.018 0.000 0.290 62 V C 0.296 176.558 176.094 0.280 0.000 1.037 62 V CA -0.963 61.452 62.300 0.191 0.000 0.908 62 V CB 1.503 33.396 31.823 0.116 0.000 0.985 62 V HN 1.040 nan 8.190 nan 0.000 0.454 63 A N 4.745 127.778 122.820 0.355 0.000 2.292 63 A HA 0.823 5.133 4.320 -0.018 0.000 0.319 63 A C -0.701 177.027 177.584 0.240 0.000 1.206 63 A CA -0.440 51.748 52.037 0.251 0.000 0.835 63 A CB 1.031 20.103 19.000 0.120 0.000 1.164 63 A HN 0.705 nan 8.150 nan 0.000 0.505 64 V N 2.520 122.578 119.914 0.240 0.000 2.656 64 V HA 0.283 4.393 4.120 -0.018 0.000 0.307 64 V C -0.447 175.819 176.094 0.286 0.000 1.051 64 V CA -0.888 61.561 62.300 0.248 0.000 0.893 64 V CB 1.933 33.861 31.823 0.174 0.000 0.999 64 V HN 0.945 nan 8.190 nan 0.000 0.426 65 D N 3.158 123.735 120.400 0.295 0.000 2.338 65 D HA 0.062 4.692 4.640 -0.018 0.000 0.255 65 D C 1.202 177.530 176.300 0.046 0.000 1.237 65 D CA -0.070 54.046 54.000 0.193 0.000 0.883 65 D CB 1.941 42.858 40.800 0.196 0.000 1.087 65 D HN 0.526 nan 8.370 nan 0.000 0.485 66 V N 2.356 122.260 119.914 -0.016 0.000 3.026 66 V HA -0.151 3.958 4.120 -0.018 0.000 0.265 66 V C 1.820 177.892 176.094 -0.036 0.000 1.121 66 V CA 2.024 64.309 62.300 -0.024 0.000 1.142 66 V CB -1.243 30.557 31.823 -0.039 0.000 0.730 66 V HN 0.666 nan 8.190 nan 0.000 0.503 67 T N -1.095 113.418 114.554 -0.067 0.000 3.057 67 T HA 0.065 4.405 4.350 -0.018 0.000 0.254 67 T C 1.266 175.926 174.700 -0.067 0.000 1.094 67 T CA 0.999 63.058 62.100 -0.067 0.000 1.088 67 T CB -0.383 68.428 68.868 -0.094 0.000 0.934 67 T HN 0.715 nan 8.240 nan 0.000 0.497 68 N N -0.242 118.392 118.700 -0.110 0.000 2.129 68 N HA 0.161 4.890 4.740 -0.018 0.000 0.222 68 N C 0.420 175.865 175.510 -0.109 0.000 1.303 68 N CA 0.418 53.361 53.050 -0.180 0.000 0.897 68 N CB 0.528 38.582 38.487 -0.722 0.000 1.093 68 N HN 0.265 nan 8.380 nan 0.000 0.501 69 V N -0.078 119.802 119.914 -0.057 0.000 4.830 69 V HA -0.266 3.844 4.120 -0.018 0.000 0.274 69 V C -0.645 175.540 176.094 0.153 0.000 0.408 69 V CA 0.711 63.015 62.300 0.007 0.000 0.793 69 V CB -3.061 28.699 31.823 -0.105 0.000 0.740 69 V HN 0.448 nan 8.190 nan 0.000 1.375 70 Y N 0.143 120.505 120.300 0.102 0.000 2.304 70 Y HA 0.518 5.059 4.550 -0.016 0.000 0.328 70 Y C 0.893 176.899 175.900 0.177 0.000 1.123 70 Y CA -1.320 56.849 58.100 0.114 0.000 1.218 70 Y CB 1.019 39.557 38.460 0.130 0.000 1.207 70 Y HN 0.137 nan 8.280 nan 0.000 0.495 71 I N 4.366 125.158 120.570 0.370 0.000 2.416 71 I HA -0.050 4.109 4.170 -0.018 0.000 0.288 71 I C 0.662 177.051 176.117 0.454 0.000 1.051 71 I CA 0.149 61.663 61.300 0.357 0.000 1.375 71 I CB 1.418 39.618 38.000 0.333 0.000 1.407 71 I HN 0.846 nan 8.210 nan 0.000 0.516 72 M N 4.247 124.072 119.600 0.374 0.000 2.545 72 M HA 0.247 4.716 4.480 -0.018 0.000 0.264 72 M C 0.868 177.349 176.300 0.302 0.000 1.155 72 M CA 0.355 55.892 55.300 0.396 0.000 1.162 72 M CB 0.204 32.980 32.600 0.294 0.000 1.330 72 M HN 0.743 nan 8.290 nan 0.000 0.479 73 G N -0.483 108.396 108.800 0.132 0.000 2.325 73 G HA2 0.441 4.391 3.960 -0.018 0.000 0.295 73 G HA3 0.441 4.391 3.960 -0.018 0.000 0.295 73 G C -2.207 172.681 174.900 -0.019 0.000 1.274 73 G CA -0.556 44.416 45.100 -0.214 0.000 0.857 73 G HN 0.274 nan 8.290 nan 0.000 0.499 74 Y N -2.179 117.880 120.300 -0.401 0.000 2.677 74 Y HA 0.804 5.342 4.550 -0.019 0.000 0.334 74 Y C -1.547 173.880 175.900 -0.789 0.000 1.196 74 Y CA -1.646 56.183 58.100 -0.452 0.000 1.059 74 Y CB 1.447 39.735 38.460 -0.286 0.000 1.315 74 Y HN 0.965 nan 8.280 nan 0.000 0.455 75 L N 2.407 123.044 121.223 -0.976 0.000 2.313 75 L HA 0.974 5.304 4.340 -0.018 0.000 0.283 75 L C -0.956 175.766 176.870 -0.246 0.000 1.013 75 L CA -0.799 53.569 54.840 -0.788 0.000 0.816 75 L CB 1.353 42.782 42.059 -1.051 0.000 1.236 75 L HN 0.983 nan 8.230 nan 0.000 0.419 76 A N 5.395 128.189 122.820 -0.044 0.000 2.409 76 A HA 0.683 4.992 4.320 -0.018 0.000 0.300 76 A C -0.026 177.547 177.584 -0.019 0.000 1.273 76 A CA -0.104 51.945 52.037 0.021 0.000 0.774 76 A CB 0.336 19.419 19.000 0.138 0.000 1.144 76 A HN 1.317 nan 8.150 nan 0.000 0.472 77 L N 2.213 123.395 121.223 -0.068 0.000 5.895 77 L HA -0.292 4.038 4.340 -0.018 0.000 0.053 77 L C 1.366 178.203 176.870 -0.055 0.000 2.741 77 L CA 3.389 58.199 54.840 -0.051 0.000 1.500 77 L CB -1.091 40.953 42.059 -0.025 0.000 2.928 77 L HN 1.330 nan 8.230 nan 0.000 1.023 78 T N -1.905 112.624 114.554 -0.043 0.000 3.214 78 T HA 0.532 4.871 4.350 -0.018 0.000 0.264 78 T C 0.293 174.930 174.700 -0.104 0.000 1.012 78 T CA 0.453 62.518 62.100 -0.058 0.000 0.901 78 T CB -0.717 68.131 68.868 -0.034 0.000 1.070 78 T HN 0.706 nan 8.240 nan 0.000 0.561 79 T N 2.320 116.783 114.554 -0.153 0.000 2.887 79 T HA 0.662 5.002 4.350 -0.018 0.000 0.288 79 T C -0.469 173.925 174.700 -0.510 0.000 1.021 79 T CA -0.736 61.166 62.100 -0.330 0.000 1.000 79 T CB 1.886 70.537 68.868 -0.362 0.000 1.034 79 T HN 0.457 nan 8.240 nan 0.000 0.467 80 S N 1.515 116.827 115.700 -0.647 0.000 2.532 80 S HA 0.787 5.247 4.470 -0.018 0.000 0.301 80 S C -1.638 172.338 174.600 -1.040 0.000 1.083 80 S CA -0.857 56.924 58.200 -0.698 0.000 1.025 80 S CB 0.864 63.913 63.200 -0.250 0.000 1.056 80 S HN 0.590 nan 8.310 nan 0.000 0.494 81 Y N 0.700 120.404 120.300 -0.993 0.000 2.361 81 Y HA 0.702 5.246 4.550 -0.010 0.000 0.337 81 Y C -0.894 174.406 175.900 -1.000 0.000 0.965 81 Y CA -1.201 56.357 58.100 -0.904 0.000 1.091 81 Y CB 1.312 39.083 38.460 -1.148 0.000 1.182 81 Y HN 0.687 nan 8.280 nan 0.000 0.450 82 F N 1.986 121.800 119.950 -0.228 0.000 2.565 82 F HA 0.543 5.060 4.527 -0.015 0.000 0.313 82 F C -0.404 175.329 175.800 -0.111 0.000 1.091 82 F CA -1.248 56.658 58.000 -0.157 0.000 0.915 82 F CB 1.149 40.108 39.000 -0.068 0.000 1.208 82 F HN 0.258 nan 8.300 nan 0.000 0.453 83 F N 1.048 121.136 119.950 0.230 0.000 2.587 83 F HA -0.017 4.497 4.527 -0.022 0.000 0.327 83 F C 1.209 177.078 175.800 0.115 0.000 1.232 83 F CA 0.024 58.116 58.000 0.152 0.000 1.353 83 F CB 0.283 39.387 39.000 0.173 0.000 1.156 83 F HN 0.435 nan 8.300 nan 0.000 0.599 84 N N 1.824 120.723 118.700 0.333 0.000 3.034 84 N HA 0.120 4.850 4.740 -0.018 0.000 0.265 84 N C -1.340 174.272 175.510 0.169 0.000 1.166 84 N CA -0.039 53.121 53.050 0.184 0.000 1.081 84 N CB -0.262 38.302 38.487 0.129 0.000 1.378 84 N HN 0.707 nan 8.380 nan 0.000 0.520 85 E N 1.399 121.701 120.200 0.169 0.000 2.375 85 E HA 0.291 4.630 4.350 -0.018 0.000 0.280 85 E C -2.668 174.000 176.600 0.114 0.000 0.972 85 E CA -1.682 54.794 56.400 0.127 0.000 0.782 85 E CB 1.456 31.227 29.700 0.119 0.000 1.229 85 E HN -0.008 nan 8.360 nan 0.000 0.439 86 P HA -0.273 nan 4.420 nan 0.000 0.216 86 P C 1.248 178.604 177.300 0.094 0.000 1.154 86 P CA 2.634 65.778 63.100 0.075 0.000 0.865 86 P CB 0.082 31.822 31.700 0.066 0.000 0.789 87 A N -0.334 122.565 122.820 0.132 0.000 1.902 87 A HA -0.109 4.200 4.320 -0.018 0.000 0.217 87 A C 2.328 180.019 177.584 0.178 0.000 1.181 87 A CA 2.119 54.261 52.037 0.175 0.000 0.623 87 A CB -1.567 17.566 19.000 0.221 0.000 0.818 87 A HN 0.211 nan 8.150 nan 0.000 0.443 88 A N -0.061 122.872 122.820 0.189 0.000 1.873 88 A HA -0.175 4.134 4.320 -0.018 0.000 0.215 88 A C 1.861 179.438 177.584 -0.010 0.000 1.186 88 A CA 2.112 54.267 52.037 0.197 0.000 0.616 88 A CB -0.707 18.492 19.000 0.332 0.000 0.823 88 A HN 0.527 nan 8.150 nan 0.000 0.442 89 D N -0.474 119.915 120.400 -0.017 0.000 2.144 89 D HA -0.156 4.474 4.640 -0.018 0.000 0.199 89 D C 1.775 177.985 176.300 -0.150 0.000 0.984 89 D CA 1.393 55.313 54.000 -0.133 0.000 0.834 89 D CB -0.205 40.560 40.800 -0.059 0.000 0.955 89 D HN 0.303 nan 8.370 nan 0.000 0.465 90 L N 0.334 121.543 121.223 -0.025 0.000 2.056 90 L HA 0.058 4.387 4.340 -0.018 0.000 0.207 90 L C 2.135 179.050 176.870 0.075 0.000 1.078 90 L CA 2.210 57.082 54.840 0.053 0.000 0.749 90 L CB -1.054 41.095 42.059 0.150 0.000 0.901 90 L HN 0.032 nan 8.230 nan 0.000 0.433 91 A N -0.328 122.486 122.820 -0.009 0.000 1.972 91 A HA -0.217 4.092 4.320 -0.018 0.000 0.219 91 A C 2.486 179.836 177.584 -0.389 0.000 1.169 91 A CA 1.923 53.790 52.037 -0.284 0.000 0.635 91 A CB -1.250 17.467 19.000 -0.471 0.000 0.810 91 A HN 0.730 nan 8.150 nan 0.000 0.446 92 S N -0.074 115.232 115.700 -0.657 0.000 2.465 92 S HA -0.238 4.221 4.470 -0.018 0.000 0.241 92 S C 1.605 175.922 174.600 -0.472 0.000 1.000 92 S CA 1.410 58.995 58.200 -1.026 0.000 0.964 92 S CB -0.596 61.841 63.200 -1.272 0.000 0.763 92 S HN 0.737 nan 8.310 nan 0.000 0.512 93 Q N -0.867 118.727 119.800 -0.344 0.000 2.451 93 Q HA 0.099 4.428 4.340 -0.018 0.000 0.206 93 Q C 0.643 176.318 176.000 -0.542 0.000 0.947 93 Q CA 0.815 56.367 55.803 -0.418 0.000 0.937 93 Q CB -0.175 28.271 28.738 -0.487 0.000 1.025 93 Q HN 0.828 nan 8.270 nan 0.000 0.511 94 Y N -0.847 119.380 120.300 -0.122 0.000 2.512 94 Y HA 0.148 4.687 4.550 -0.018 0.000 0.268 94 Y C 0.719 176.548 175.900 -0.119 0.000 1.102 94 Y CA -0.622 57.445 58.100 -0.054 0.000 1.261 94 Y CB 1.061 39.575 38.460 0.090 0.000 1.250 94 Y HN -0.097 nan 8.280 nan 0.000 0.506 95 V N -4.004 115.841 119.914 -0.115 0.000 2.815 95 V HA 0.471 4.581 4.120 -0.018 0.000 0.314 95 V C -0.152 175.794 176.094 -0.247 0.000 1.064 95 V CA -1.606 60.470 62.300 -0.374 0.000 0.952 95 V CB 1.275 32.578 31.823 -0.867 0.000 1.020 95 V HN 0.293 nan 8.190 nan 0.000 0.439 96 F N 0.538 120.561 119.950 0.121 0.000 3.093 96 F HA -0.169 4.349 4.527 -0.015 0.000 0.287 96 F C 1.457 177.296 175.800 0.066 0.000 0.882 96 F CA 0.859 58.911 58.000 0.087 0.000 1.063 96 F CB -1.943 37.101 39.000 0.073 0.000 1.097 96 F HN 0.702 nan 8.300 nan 0.000 0.604 97 R N 0.372 120.956 120.500 0.141 0.000 2.127 97 R HA -0.105 4.225 4.340 -0.018 0.000 0.238 97 R C 1.888 178.224 176.300 0.060 0.000 1.134 97 R CA 1.471 57.609 56.100 0.062 0.000 0.975 97 R CB -0.861 29.445 30.300 0.009 0.000 0.865 97 R HN 0.561 nan 8.270 nan 0.000 0.447 98 S N 0.027 115.774 115.700 0.079 0.000 2.743 98 S HA 0.373 4.833 4.470 -0.018 0.000 0.230 98 S C 0.611 175.237 174.600 0.043 0.000 0.950 98 S CA -0.280 57.950 58.200 0.051 0.000 0.976 98 S CB 0.039 63.268 63.200 0.048 0.000 0.779 98 S HN 0.259 nan 8.310 nan 0.000 0.487 99 A N 1.653 124.503 122.820 0.050 0.000 2.388 99 A HA 0.452 4.761 4.320 -0.018 0.000 0.257 99 A C 1.248 178.816 177.584 -0.025 0.000 1.095 99 A CA -0.668 51.370 52.037 0.002 0.000 0.791 99 A CB 0.273 19.266 19.000 -0.011 0.000 1.029 99 A HN 0.517 nan 8.150 nan 0.000 0.489 100 R N 0.106 120.580 120.500 -0.044 0.000 2.189 100 R HA -0.053 4.276 4.340 -0.018 0.000 0.223 100 R C 0.642 176.902 176.300 -0.066 0.000 1.092 100 R CA 1.548 57.621 56.100 -0.045 0.000 0.989 100 R CB -0.091 30.187 30.300 -0.038 0.000 0.876 100 R HN 0.832 nan 8.270 nan 0.000 0.457 101 R N -0.181 120.258 120.500 -0.102 0.000 2.663 101 R HA 0.295 4.625 4.340 -0.018 0.000 0.267 101 R C -1.742 174.440 176.300 -0.196 0.000 1.038 101 R CA -0.948 55.072 56.100 -0.134 0.000 0.886 101 R CB 1.287 31.501 30.300 -0.143 0.000 1.249 101 R HN -0.213 nan 8.270 nan 0.000 0.463 102 K N 4.044 124.336 120.400 -0.179 0.000 2.413 102 K HA 0.420 4.730 4.320 -0.018 0.000 0.257 102 K C -1.117 175.333 176.600 -0.248 0.000 0.946 102 K CA -0.681 55.492 56.287 -0.190 0.000 0.823 102 K CB 1.298 33.774 32.500 -0.040 0.000 1.109 102 K HN 0.625 nan 8.250 nan 0.000 0.427 103 I N 3.469 123.782 120.570 -0.429 0.000 2.336 103 I HA 0.159 4.318 4.170 -0.018 0.000 0.292 103 I C 0.010 176.003 176.117 -0.207 0.000 0.991 103 I CA -0.718 60.345 61.300 -0.395 0.000 1.227 103 I CB 2.000 39.614 38.000 -0.643 0.000 1.366 103 I HN 0.575 nan 8.210 nan 0.000 0.466 104 T N 7.223 121.711 114.554 -0.110 0.000 2.806 104 T HA 0.441 4.780 4.350 -0.018 0.000 0.290 104 T C 0.292 174.961 174.700 -0.051 0.000 0.966 104 T CA -0.484 61.604 62.100 -0.020 0.000 1.060 104 T CB 0.602 69.469 68.868 -0.001 0.000 0.927 104 T HN 0.261 nan 8.240 nan 0.000 0.485 105 L N 5.486 126.679 121.223 -0.050 0.000 2.479 105 L HA 0.219 4.548 4.340 -0.018 0.000 0.270 105 L C -0.890 175.879 176.870 -0.170 0.000 1.236 105 L CA -1.539 53.214 54.840 -0.144 0.000 0.823 105 L CB 0.097 42.000 42.059 -0.260 0.000 1.098 105 L HN 0.459 nan 8.230 nan 0.000 0.500 106 P HA -0.014 nan 4.420 nan 0.000 0.253 106 P C -1.211 176.092 177.300 0.006 0.000 1.281 106 P CA 0.642 63.675 63.100 -0.112 0.000 0.792 106 P CB -0.087 31.621 31.700 0.013 0.000 1.193 107 Y N -3.053 117.374 120.300 0.212 0.000 2.521 107 Y HA 0.503 5.037 4.550 -0.026 0.000 0.328 107 Y C -0.022 176.023 175.900 0.241 0.000 1.151 107 Y CA -2.245 55.964 58.100 0.181 0.000 1.054 107 Y CB -0.150 38.401 38.460 0.151 0.000 1.338 107 Y HN -0.169 nan 8.280 nan 0.000 0.453 108 S N 0.236 116.109 115.700 0.289 0.000 2.617 108 S HA 0.441 4.900 4.470 -0.018 0.000 0.259 108 S C 1.144 175.505 174.600 -0.397 0.000 1.301 108 S CA -0.083 58.157 58.200 0.067 0.000 0.984 108 S CB 0.882 64.077 63.200 -0.009 0.000 0.954 108 S HN 1.525 nan 8.310 nan 0.000 0.572 109 G N 0.113 108.261 108.800 -1.086 0.000 2.956 109 G HA2 0.025 3.975 3.960 -0.018 0.000 0.207 109 G HA3 0.025 3.975 3.960 -0.018 0.000 0.207 109 G C 0.411 174.859 174.900 -0.753 0.000 1.162 109 G CA -0.252 43.848 45.100 -1.667 0.000 0.796 109 G HN 0.801 nan 8.290 nan 0.000 0.527 110 N N -0.436 117.993 118.700 -0.452 0.000 2.492 110 N HA 0.021 4.751 4.740 -0.018 0.000 0.260 110 N C 1.012 176.403 175.510 -0.197 0.000 1.215 110 N CA -0.451 52.410 53.050 -0.315 0.000 0.923 110 N CB 0.416 38.802 38.487 -0.169 0.000 1.092 110 N HN 0.057 nan 8.380 nan 0.000 0.448 111 Y N 1.356 121.576 120.300 -0.133 0.000 2.207 111 Y HA -0.168 4.370 4.550 -0.021 0.000 0.287 111 Y C 1.859 177.706 175.900 -0.088 0.000 1.156 111 Y CA 1.333 59.377 58.100 -0.094 0.000 1.182 111 Y CB -0.220 38.208 38.460 -0.054 0.000 0.979 111 Y HN 0.710 nan 8.280 nan 0.000 0.521 112 E N -0.665 119.586 120.200 0.085 0.000 2.028 112 E HA -0.191 4.149 4.350 -0.018 0.000 0.191 112 E C 2.371 178.962 176.600 -0.014 0.000 0.988 112 E CA 0.846 57.263 56.400 0.028 0.000 0.799 112 E CB -0.064 29.648 29.700 0.020 0.000 0.755 112 E HN 0.214 nan 8.360 nan 0.000 0.447 113 R N 0.636 121.116 120.500 -0.035 0.000 2.096 113 R HA -0.091 4.238 4.340 -0.018 0.000 0.235 113 R C 2.433 178.640 176.300 -0.155 0.000 1.127 113 R CA 0.830 56.901 56.100 -0.048 0.000 0.968 113 R CB -0.802 29.494 30.300 -0.006 0.000 0.861 113 R HN 0.256 nan 8.270 nan 0.000 0.440 114 L N 0.748 121.857 121.223 -0.189 0.000 2.083 114 L HA -0.192 4.137 4.340 -0.018 0.000 0.209 114 L C 2.512 179.261 176.870 -0.201 0.000 1.083 114 L CA 1.349 56.009 54.840 -0.301 0.000 0.752 114 L CB -0.280 41.705 42.059 -0.123 0.000 0.899 114 L HN 0.223 nan 8.230 nan 0.000 0.433 115 Q N -0.655 119.091 119.800 -0.090 0.000 2.123 115 Q HA -0.159 4.171 4.340 -0.018 0.000 0.199 115 Q C 2.269 178.227 176.000 -0.069 0.000 0.966 115 Q CA 0.971 56.737 55.803 -0.063 0.000 0.845 115 Q CB 0.116 28.833 28.738 -0.034 0.000 0.907 115 Q HN 0.388 nan 8.270 nan 0.000 0.439 116 I N 0.813 121.342 120.570 -0.069 0.000 2.179 116 I HA -0.235 3.925 4.170 -0.018 0.000 0.242 116 I C 2.341 178.425 176.117 -0.055 0.000 1.088 116 I CA 1.383 62.657 61.300 -0.045 0.000 1.357 116 I CB -1.378 36.609 38.000 -0.022 0.000 1.051 116 I HN 0.139 nan 8.210 nan 0.000 0.409 117 A N 0.657 123.406 122.820 -0.117 0.000 1.940 117 A HA -0.137 4.172 4.320 -0.018 0.000 0.219 117 A C 2.441 179.980 177.584 -0.076 0.000 1.176 117 A CA 2.018 53.991 52.037 -0.107 0.000 0.631 117 A CB -0.717 18.060 19.000 -0.372 0.000 0.814 117 A HN 0.436 nan 8.150 nan 0.000 0.446 118 A N -2.140 120.616 122.820 -0.106 0.000 2.119 118 A HA 0.378 4.688 4.320 -0.018 0.000 0.216 118 A C 1.987 179.551 177.584 -0.034 0.000 1.152 118 A CA 1.362 53.364 52.037 -0.058 0.000 0.708 118 A CB -0.863 18.101 19.000 -0.059 0.000 0.805 118 A HN 1.936 nan 8.150 nan 0.000 0.460 119 G N -0.690 108.090 108.800 -0.033 0.000 2.143 119 G HA2 -0.264 3.685 3.960 -0.018 0.000 0.249 119 G HA3 -0.264 3.685 3.960 -0.018 0.000 0.249 119 G C 0.024 174.910 174.900 -0.023 0.000 0.981 119 G CA 0.696 45.783 45.100 -0.021 0.000 0.665 119 G HN 1.145 nan 8.290 nan 0.000 0.528 120 K N -0.976 119.406 120.400 -0.030 0.000 2.568 120 K HA 0.646 4.955 4.320 -0.018 0.000 0.273 120 K C -3.313 173.264 176.600 -0.038 0.000 0.951 120 K CA -1.997 54.272 56.287 -0.030 0.000 0.854 120 K CB 2.484 34.967 32.500 -0.028 0.000 1.424 120 K HN 0.025 nan 8.250 nan 0.000 0.427 121 P HA 0.211 nan 4.420 nan 0.000 0.279 121 P C -0.191 177.069 177.300 -0.068 0.000 1.282 121 P CA -0.517 62.550 63.100 -0.054 0.000 0.788 121 P CB 0.831 32.499 31.700 -0.052 0.000 1.139 122 R N -0.400 120.038 120.500 -0.104 0.000 2.115 122 R HA -0.111 4.218 4.340 -0.018 0.000 0.226 122 R C 2.072 178.315 176.300 -0.094 0.000 1.100 122 R CA 1.351 57.380 56.100 -0.119 0.000 0.980 122 R CB -0.444 29.723 30.300 -0.223 0.000 0.875 122 R HN 0.477 nan 8.270 nan 0.000 0.445 123 E N 0.641 120.789 120.200 -0.088 0.000 2.233 123 E HA -0.195 4.145 4.350 -0.018 0.000 0.199 123 E C 0.938 177.508 176.600 -0.050 0.000 1.004 123 E CA 1.304 57.665 56.400 -0.065 0.000 0.819 123 E CB 0.112 29.779 29.700 -0.055 0.000 0.738 123 E HN 0.211 nan 8.360 nan 0.000 0.478 124 K N -0.191 120.180 120.400 -0.047 0.000 2.373 124 K HA 0.235 4.544 4.320 -0.018 0.000 0.202 124 K C -0.090 176.489 176.600 -0.036 0.000 1.025 124 K CA -0.014 56.251 56.287 -0.037 0.000 1.115 124 K CB 0.914 33.395 32.500 -0.032 0.000 0.858 124 K HN 0.140 nan 8.250 nan 0.000 0.525 125 I N 3.315 123.861 120.570 -0.041 0.000 2.312 125 I HA 0.199 4.358 4.170 -0.018 0.000 0.290 125 I C -2.483 173.613 176.117 -0.035 0.000 1.008 125 I CA -2.500 58.779 61.300 -0.036 0.000 1.226 125 I CB 1.144 39.123 38.000 -0.034 0.000 1.371 125 I HN -0.292 nan 8.210 nan 0.000 0.468 126 P HA 0.191 nan 4.420 nan 0.000 0.268 126 P C -0.557 176.723 177.300 -0.034 0.000 1.204 126 P CA 0.102 63.182 63.100 -0.033 0.000 0.768 126 P CB 0.547 32.230 31.700 -0.030 0.000 0.842 127 I N -0.512 120.034 120.570 -0.040 0.000 3.264 127 I HA 0.982 5.141 4.170 -0.018 0.000 0.309 127 I C 0.197 176.276 176.117 -0.063 0.000 1.099 127 I CA -1.036 60.239 61.300 -0.041 0.000 0.989 127 I CB 2.009 39.988 38.000 -0.034 0.000 1.250 127 I HN 0.569 nan 8.210 nan 0.000 0.478 128 G N 0.641 109.391 108.800 -0.082 0.000 2.351 128 G HA2 0.026 3.975 3.960 -0.018 0.000 0.353 128 G HA3 0.026 3.975 3.960 -0.018 0.000 0.353 128 G C -0.275 174.548 174.900 -0.128 0.000 1.358 128 G CA -0.471 44.552 45.100 -0.129 0.000 0.995 128 G HN 0.743 nan 8.290 nan 0.000 0.611 129 L N 0.236 121.356 121.223 -0.170 0.000 2.046 129 L HA -0.023 4.306 4.340 -0.018 0.000 0.208 129 L C -0.117 176.726 176.870 -0.047 0.000 1.077 129 L CA 1.989 56.770 54.840 -0.099 0.000 0.747 129 L CB -1.176 40.825 42.059 -0.097 0.000 0.896 129 L HN 0.381 nan 8.230 nan 0.000 0.432 130 P HA -0.181 nan 4.420 nan 0.000 0.215 130 P C 1.582 178.862 177.300 -0.034 0.000 1.157 130 P CA 1.869 64.949 63.100 -0.035 0.000 0.868 130 P CB -0.006 31.676 31.700 -0.031 0.000 0.788 131 A N -0.605 122.192 122.820 -0.038 0.000 1.940 131 A HA -0.199 4.111 4.320 -0.018 0.000 0.219 131 A C 2.114 179.684 177.584 -0.023 0.000 1.176 131 A CA 1.598 53.617 52.037 -0.031 0.000 0.631 131 A CB -1.717 17.263 19.000 -0.032 0.000 0.814 131 A HN 0.185 nan 8.150 nan 0.000 0.446 132 L N 0.086 121.300 121.223 -0.016 0.000 2.201 132 L HA -0.104 4.225 4.340 -0.018 0.000 0.212 132 L C 1.716 178.581 176.870 -0.009 0.000 1.105 132 L CA 2.615 57.457 54.840 0.004 0.000 0.775 132 L CB -0.578 41.511 42.059 0.050 0.000 0.913 132 L HN 0.459 nan 8.230 nan 0.000 0.440 133 D N -1.804 118.588 120.400 -0.013 0.000 2.224 133 D HA -0.145 4.484 4.640 -0.018 0.000 0.205 133 D C 1.840 178.128 176.300 -0.020 0.000 0.965 133 D CA 1.350 55.342 54.000 -0.013 0.000 0.852 133 D CB 0.197 40.999 40.800 0.002 0.000 0.947 133 D HN 0.345 nan 8.370 nan 0.000 0.494 134 T N -0.489 114.049 114.554 -0.026 0.000 2.777 134 T HA -0.042 4.298 4.350 -0.018 0.000 0.266 134 T C 1.941 176.615 174.700 -0.043 0.000 1.040 134 T CA 1.260 63.342 62.100 -0.029 0.000 1.141 134 T CB -0.452 68.399 68.868 -0.028 0.000 0.868 134 T HN 0.244 nan 8.240 nan 0.000 0.444 135 A N 1.558 124.348 122.820 -0.049 0.000 1.851 135 A HA -0.098 4.211 4.320 -0.018 0.000 0.216 135 A C 2.213 179.725 177.584 -0.119 0.000 1.195 135 A CA 1.630 53.621 52.037 -0.078 0.000 0.622 135 A CB -0.988 17.973 19.000 -0.065 0.000 0.831 135 A HN 0.496 nan 8.150 nan 0.000 0.444 136 I N 0.192 120.697 120.570 -0.108 0.000 2.091 136 I HA -0.352 3.808 4.170 -0.018 0.000 0.240 136 I C 2.769 178.802 176.117 -0.139 0.000 1.046 136 I CA 1.939 63.155 61.300 -0.140 0.000 1.306 136 I CB -0.649 37.291 38.000 -0.100 0.000 1.018 136 I HN 0.256 nan 8.210 nan 0.000 0.404 137 S N -0.065 115.584 115.700 -0.084 0.000 2.359 137 S HA -0.236 4.223 4.470 -0.018 0.000 0.223 137 S C 2.105 176.668 174.600 -0.061 0.000 1.039 137 S CA 2.149 60.314 58.200 -0.057 0.000 1.042 137 S CB -0.651 62.542 63.200 -0.012 0.000 0.915 137 S HN 0.492 nan 8.310 nan 0.000 0.439 138 T N 2.690 117.206 114.554 -0.063 0.000 2.699 138 T HA -0.057 4.283 4.350 -0.018 0.000 0.268 138 T C 1.613 176.256 174.700 -0.095 0.000 1.036 138 T CA 1.168 63.234 62.100 -0.056 0.000 1.147 138 T CB -0.464 68.366 68.868 -0.064 0.000 0.862 138 T HN 0.283 nan 8.240 nan 0.000 0.446 139 L N 0.282 121.397 121.223 -0.181 0.000 2.376 139 L HA 0.114 4.443 4.340 -0.018 0.000 0.219 139 L C 2.137 178.869 176.870 -0.231 0.000 1.133 139 L CA 0.416 55.096 54.840 -0.266 0.000 0.816 139 L CB -0.473 41.271 42.059 -0.524 0.000 0.933 139 L HN 0.251 nan 8.230 nan 0.000 0.449 140 L N -1.121 119.952 121.223 -0.249 0.000 2.275 140 L HA -0.107 4.223 4.340 -0.018 0.000 0.215 140 L C 0.169 176.710 176.870 -0.549 0.000 1.119 140 L CA 0.818 55.420 54.840 -0.395 0.000 0.790 140 L CB -0.254 41.502 42.059 -0.506 0.000 0.919 140 L HN 0.318 nan 8.230 nan 0.000 0.443 141 H N -2.375 116.694 119.070 -0.001 0.000 2.970 141 H HA 0.172 4.714 4.556 -0.024 0.000 0.315 141 H C -0.922 174.435 175.328 0.050 0.000 0.992 141 H CA -0.933 55.144 56.048 0.048 0.000 1.363 141 H CB 0.791 30.569 29.762 0.027 0.000 1.532 141 H HN -0.105 nan 8.280 nan 0.000 0.514 142 Y N 3.575 123.923 120.300 0.079 0.000 2.916 142 Y HA -0.036 4.520 4.550 0.009 0.000 0.344 142 Y C -0.237 175.700 175.900 0.063 0.000 1.282 142 Y CA 0.598 58.725 58.100 0.045 0.000 1.604 142 Y CB 0.158 38.744 38.460 0.211 0.000 1.207 142 Y HN 0.644 nan 8.280 nan 0.000 0.561 143 D N 3.735 123.778 120.400 -0.595 0.000 2.738 143 D HA 0.067 4.696 4.640 -0.018 0.000 0.218 143 D C 0.389 176.374 176.300 -0.525 0.000 1.345 143 D CA 0.339 53.996 54.000 -0.571 0.000 0.943 143 D CB 1.464 42.139 40.800 -0.209 0.000 1.514 143 D HN 0.559 nan 8.370 nan 0.000 0.585 144 S N 2.016 117.367 115.700 -0.582 0.000 2.368 144 S HA -0.134 4.325 4.470 -0.018 0.000 0.224 144 S C 1.533 176.201 174.600 0.113 0.000 1.029 144 S CA 1.770 59.900 58.200 -0.116 0.000 0.988 144 S CB -0.171 63.037 63.200 0.013 0.000 0.838 144 S HN 0.456 nan 8.310 nan 0.000 0.462 145 T N 2.517 117.089 114.554 0.030 0.000 2.770 145 T HA 0.191 4.531 4.350 -0.018 0.000 0.263 145 T C 2.239 176.958 174.700 0.031 0.000 1.039 145 T CA 1.296 63.429 62.100 0.056 0.000 1.142 145 T CB -0.839 68.040 68.868 0.018 0.000 0.868 145 T HN 0.619 nan 8.240 nan 0.000 0.435 146 A N 1.347 124.161 122.820 -0.010 0.000 1.969 146 A HA 0.235 4.544 4.320 -0.018 0.000 0.218 146 A C 2.576 180.162 177.584 0.004 0.000 1.169 146 A CA 1.629 53.657 52.037 -0.015 0.000 0.635 146 A CB -0.910 18.068 19.000 -0.037 0.000 0.810 146 A HN 0.497 nan 8.150 nan 0.000 0.445 147 A N -0.110 122.729 122.820 0.032 0.000 1.930 147 A HA 0.234 4.544 4.320 -0.018 0.000 0.217 147 A C 2.467 180.148 177.584 0.162 0.000 1.175 147 A CA 1.731 53.813 52.037 0.076 0.000 0.627 147 A CB -0.917 18.157 19.000 0.123 0.000 0.815 147 A HN 0.988 nan 8.150 nan 0.000 0.443 148 A N -0.223 122.720 122.820 0.204 0.000 1.892 148 A HA 0.034 4.344 4.320 -0.018 0.000 0.218 148 A C 2.411 180.010 177.584 0.025 0.000 1.188 148 A CA 2.148 54.216 52.037 0.051 0.000 0.631 148 A CB -1.432 17.463 19.000 -0.176 0.000 0.822 148 A HN 0.710 nan 8.150 nan 0.000 0.447 149 G N -0.791 108.017 108.800 0.014 0.000 2.414 149 G HA2 0.034 3.983 3.960 -0.018 0.000 0.215 149 G HA3 0.034 3.983 3.960 -0.018 0.000 0.215 149 G C 1.787 176.694 174.900 0.012 0.000 1.188 149 G CA 1.477 46.579 45.100 0.004 0.000 0.783 149 G HN 0.864 nan 8.290 nan 0.000 0.537 150 A N 0.488 123.309 122.820 0.001 0.000 1.940 150 A HA 0.053 4.363 4.320 -0.018 0.000 0.219 150 A C 2.429 180.009 177.584 -0.006 0.000 1.176 150 A CA 1.328 53.350 52.037 -0.024 0.000 0.631 150 A CB -0.388 18.570 19.000 -0.070 0.000 0.814 150 A HN 0.368 nan 8.150 nan 0.000 0.446 151 L N -0.980 120.267 121.223 0.041 0.000 2.141 151 L HA -0.112 4.218 4.340 -0.018 0.000 0.209 151 L C 2.431 179.387 176.870 0.142 0.000 1.094 151 L CA 0.725 55.628 54.840 0.105 0.000 0.763 151 L CB -0.399 41.806 42.059 0.243 0.000 0.908 151 L HN 0.365 nan 8.230 nan 0.000 0.437 152 L N -1.180 120.118 121.223 0.126 0.000 2.141 152 L HA -0.157 4.172 4.340 -0.018 0.000 0.209 152 L C 2.405 179.346 176.870 0.119 0.000 1.094 152 L CA 0.594 55.529 54.840 0.158 0.000 0.763 152 L CB -0.337 41.780 42.059 0.097 0.000 0.908 152 L HN 0.054 nan 8.230 nan 0.000 0.437 153 V N -0.348 119.606 119.914 0.066 0.000 2.323 153 V HA -0.262 3.847 4.120 -0.018 0.000 0.244 153 V C 2.308 178.443 176.094 0.069 0.000 1.041 153 V CA 1.472 63.800 62.300 0.046 0.000 1.025 153 V CB -0.316 31.515 31.823 0.013 0.000 0.656 153 V HN 0.299 nan 8.190 nan 0.000 0.451 154 L N -0.335 120.926 121.223 0.063 0.000 2.017 154 L HA -0.145 4.185 4.340 -0.018 0.000 0.208 154 L C 2.280 179.226 176.870 0.127 0.000 1.073 154 L CA 1.917 56.802 54.840 0.075 0.000 0.745 154 L CB -0.460 41.610 42.059 0.018 0.000 0.894 154 L HN 0.133 nan 8.230 nan 0.000 0.432 155 I N -0.459 120.200 120.570 0.148 0.000 2.127 155 I HA -0.323 3.837 4.170 -0.018 0.000 0.241 155 I C 2.554 178.776 176.117 0.174 0.000 1.075 155 I CA 1.596 62.994 61.300 0.164 0.000 1.334 155 I CB -1.209 36.892 38.000 0.169 0.000 1.040 155 I HN 0.480 nan 8.210 nan 0.000 0.405 156 Q N 0.053 119.966 119.800 0.189 0.000 2.084 156 Q HA -0.195 4.134 4.340 -0.018 0.000 0.202 156 Q C 2.163 178.250 176.000 0.144 0.000 0.978 156 Q CA 2.490 58.388 55.803 0.160 0.000 0.844 156 Q CB -0.308 28.497 28.738 0.111 0.000 0.898 156 Q HN 0.675 nan 8.270 nan 0.000 0.426 157 T N -1.639 113.002 114.554 0.145 0.000 2.759 157 T HA -0.191 4.149 4.350 -0.018 0.000 0.269 157 T C 1.987 176.869 174.700 0.303 0.000 1.042 157 T CA 1.888 64.103 62.100 0.192 0.000 1.140 157 T CB -0.539 68.413 68.868 0.141 0.000 0.864 157 T HN 0.468 nan 8.240 nan 0.000 0.455 158 T N -1.008 113.695 114.554 0.248 0.000 3.114 158 T HA 0.609 4.948 4.350 -0.018 0.000 0.240 158 T C 2.352 177.099 174.700 0.079 0.000 0.983 158 T CA 0.444 62.690 62.100 0.244 0.000 1.151 158 T CB -0.679 68.377 68.868 0.314 0.000 0.974 158 T HN 0.420 nan 8.240 nan 0.000 0.442 159 A N 2.275 125.139 122.820 0.073 0.000 1.832 159 A HA -0.002 4.308 4.320 -0.018 0.000 0.214 159 A C 2.385 179.924 177.584 -0.075 0.000 1.204 159 A CA 1.304 53.330 52.037 -0.019 0.000 0.606 159 A CB -0.681 18.323 19.000 0.007 0.000 0.849 159 A HN 0.426 nan 8.150 nan 0.000 0.445 160 E N 0.291 120.507 120.200 0.027 0.000 2.118 160 E HA -0.186 4.154 4.350 -0.018 0.000 0.195 160 E C 2.220 178.908 176.600 0.147 0.000 0.992 160 E CA 1.352 57.817 56.400 0.109 0.000 0.804 160 E CB -0.693 29.127 29.700 0.199 0.000 0.741 160 E HN 0.577 nan 8.360 nan 0.000 0.458 161 A N 1.310 124.189 122.820 0.098 0.000 1.969 161 A HA 0.015 4.325 4.320 -0.018 0.000 0.218 161 A C 2.397 179.959 177.584 -0.037 0.000 1.169 161 A CA 1.739 53.824 52.037 0.081 0.000 0.635 161 A CB -0.388 18.688 19.000 0.126 0.000 0.810 161 A HN 0.266 nan 8.150 nan 0.000 0.445 162 A N 0.033 122.778 122.820 -0.124 0.000 1.897 162 A HA -0.099 4.210 4.320 -0.018 0.000 0.215 162 A C 2.218 179.679 177.584 -0.206 0.000 1.181 162 A CA 1.346 53.263 52.037 -0.199 0.000 0.620 162 A CB -0.409 18.456 19.000 -0.225 0.000 0.821 162 A HN 0.526 nan 8.150 nan 0.000 0.443 163 R N -1.861 118.457 120.500 -0.303 0.000 2.096 163 R HA -0.000 4.329 4.340 -0.018 0.000 0.235 163 R C -0.615 175.331 176.300 -0.591 0.000 1.127 163 R CA 0.787 56.547 56.100 -0.565 0.000 0.968 163 R CB -0.157 29.472 30.300 -1.118 0.000 0.861 163 R HN 0.486 nan 8.270 nan 0.000 0.440 164 F N -0.325 119.600 119.950 -0.041 0.000 2.518 164 F HA 0.298 4.814 4.527 -0.018 0.000 0.323 164 F C 0.993 176.824 175.800 0.051 0.000 1.129 164 F CA -1.036 56.993 58.000 0.048 0.000 0.920 164 F CB 1.816 40.879 39.000 0.105 0.000 1.160 164 F HN -0.355 nan 8.300 nan 0.000 0.440 165 K N 1.864 122.405 120.400 0.235 0.000 2.063 165 K HA -0.245 4.064 4.320 -0.018 0.000 0.208 165 K C 1.852 178.556 176.600 0.174 0.000 1.048 165 K CA 1.683 58.058 56.287 0.147 0.000 0.928 165 K CB -0.232 32.338 32.500 0.116 0.000 0.713 165 K HN 0.749 nan 8.250 nan 0.000 0.442 166 Y N 1.052 121.426 120.300 0.123 0.000 2.165 166 Y HA -0.251 4.289 4.550 -0.018 0.000 0.286 166 Y C 1.618 177.554 175.900 0.059 0.000 1.155 166 Y CA 1.478 59.620 58.100 0.071 0.000 1.164 166 Y CB -0.009 38.474 38.460 0.038 0.000 0.978 166 Y HN 0.019 nan 8.280 nan 0.000 0.513 167 I N 0.919 121.545 120.570 0.093 0.000 2.315 167 I HA -0.250 3.910 4.170 -0.018 0.000 0.248 167 I C 2.436 178.547 176.117 -0.010 0.000 1.117 167 I CA 1.837 63.131 61.300 -0.010 0.000 1.404 167 I CB -1.581 36.503 38.000 0.140 0.000 1.071 167 I HN 0.456 nan 8.210 nan 0.000 0.419 168 E N 1.162 121.398 120.200 0.061 0.000 2.118 168 E HA -0.268 4.071 4.350 -0.018 0.000 0.195 168 E C 2.099 178.747 176.600 0.080 0.000 0.992 168 E CA 1.403 57.872 56.400 0.115 0.000 0.804 168 E CB -0.006 29.711 29.700 0.028 0.000 0.741 168 E HN 0.551 nan 8.360 nan 0.000 0.458 169 Q N -0.125 119.653 119.800 -0.036 0.000 2.046 169 Q HA -0.165 4.164 4.340 -0.018 0.000 0.200 169 Q C 2.455 178.366 176.000 -0.149 0.000 0.975 169 Q CA 1.520 57.275 55.803 -0.080 0.000 0.836 169 Q CB -0.013 28.661 28.738 -0.106 0.000 0.896 169 Q HN 0.345 nan 8.270 nan 0.000 0.428 170 Q N 0.266 119.897 119.800 -0.283 0.000 2.112 170 Q HA -0.206 4.123 4.340 -0.018 0.000 0.206 170 Q C 2.128 178.033 176.000 -0.158 0.000 0.987 170 Q CA 1.327 56.974 55.803 -0.261 0.000 0.858 170 Q CB -0.240 28.305 28.738 -0.321 0.000 0.905 170 Q HN 0.497 nan 8.270 nan 0.000 0.420 171 I N 0.523 121.022 120.570 -0.119 0.000 2.394 171 I HA -0.264 3.895 4.170 -0.018 0.000 0.251 171 I C 2.350 178.329 176.117 -0.229 0.000 1.136 171 I CA 0.974 62.164 61.300 -0.185 0.000 1.425 171 I CB -0.221 37.637 38.000 -0.237 0.000 1.079 171 I HN 0.215 nan 8.210 nan 0.000 0.425 172 Q N 0.507 120.247 119.800 -0.100 0.000 2.167 172 Q HA -0.207 4.122 4.340 -0.018 0.000 0.202 172 Q C 1.945 177.870 176.000 -0.125 0.000 0.970 172 Q CA 1.225 56.980 55.803 -0.079 0.000 0.855 172 Q CB -0.024 28.734 28.738 0.033 0.000 0.911 172 Q HN 0.523 nan 8.270 nan 0.000 0.438 173 E N 0.361 120.495 120.200 -0.110 0.000 2.208 173 E HA -0.101 4.238 4.350 -0.018 0.000 0.193 173 E C 0.991 177.522 176.600 -0.115 0.000 0.988 173 E CA 0.523 56.867 56.400 -0.092 0.000 0.828 173 E CB 0.203 29.855 29.700 -0.081 0.000 0.763 173 E HN 0.171 nan 8.360 nan 0.000 0.478 174 R N 0.028 120.437 120.500 -0.151 0.000 2.480 174 R HA 0.235 4.564 4.340 -0.018 0.000 0.277 174 R C 1.497 177.661 176.300 -0.227 0.000 1.008 174 R CA 0.136 56.144 56.100 -0.153 0.000 1.090 174 R CB 0.442 30.663 30.300 -0.132 0.000 1.234 174 R HN 0.036 nan 8.270 nan 0.000 0.549 175 A N 0.303 122.909 122.820 -0.357 0.000 1.972 175 A HA -0.161 4.149 4.320 -0.018 0.000 0.219 175 A C 0.807 178.006 177.584 -0.641 0.000 1.169 175 A CA 1.257 52.937 52.037 -0.597 0.000 0.635 175 A CB -0.148 18.313 19.000 -0.898 0.000 0.810 175 A HN 0.386 nan 8.150 nan 0.000 0.446 176 Y N -2.006 118.275 120.300 -0.030 0.000 2.588 176 Y HA 0.427 4.965 4.550 -0.019 0.000 0.247 176 Y C 0.553 176.429 175.900 -0.040 0.000 1.157 176 Y CA -0.363 57.717 58.100 -0.033 0.000 1.215 176 Y CB 0.429 38.875 38.460 -0.023 0.000 1.245 176 Y HN 0.270 nan 8.280 nan 0.000 0.534 177 R N 0.944 121.462 120.500 0.031 0.000 2.518 177 R HA 0.241 4.570 4.340 -0.018 0.000 0.287 177 R C -1.686 174.596 176.300 -0.031 0.000 1.135 177 R CA -0.449 55.657 56.100 0.010 0.000 0.967 177 R CB 1.029 31.344 30.300 0.024 0.000 1.212 177 R HN -0.049 nan 8.270 nan 0.000 0.422 178 D N 2.302 122.682 120.400 -0.032 0.000 2.371 178 D HA 0.198 4.827 4.640 -0.018 0.000 0.242 178 D C -0.363 175.914 176.300 -0.038 0.000 1.218 178 D CA 0.380 54.353 54.000 -0.044 0.000 0.945 178 D CB 1.083 41.860 40.800 -0.038 0.000 1.137 178 D HN 0.514 nan 8.370 nan 0.000 0.464 179 E N -0.372 119.803 120.200 -0.042 0.000 2.388 179 E HA 0.236 4.575 4.350 -0.018 0.000 0.282 179 E C -1.035 175.542 176.600 -0.039 0.000 1.026 179 E CA -0.721 55.657 56.400 -0.036 0.000 0.820 179 E CB 1.710 31.388 29.700 -0.036 0.000 1.226 179 E HN 0.205 nan 8.360 nan 0.000 0.432 180 V N 0.994 120.888 119.914 -0.033 0.000 2.872 180 V HA 0.354 4.463 4.120 -0.018 0.000 0.307 180 V C -2.155 173.918 176.094 -0.036 0.000 1.072 180 V CA -1.018 61.261 62.300 -0.036 0.000 1.148 180 V CB -0.026 31.777 31.823 -0.033 0.000 0.954 180 V HN 0.532 nan 8.190 nan 0.000 0.490 181 P HA 0.158 nan 4.420 nan 0.000 0.271 181 P C 0.068 177.358 177.300 -0.016 0.000 1.216 181 P CA 0.054 63.134 63.100 -0.034 0.000 0.776 181 P CB 0.769 32.443 31.700 -0.043 0.000 0.881 182 S N 1.177 116.884 115.700 0.013 0.000 2.576 182 S HA 0.022 4.482 4.470 -0.018 0.000 0.272 182 S C 1.512 176.127 174.600 0.025 0.000 1.352 182 S CA 0.081 58.303 58.200 0.038 0.000 1.021 182 S CB -0.179 63.086 63.200 0.108 0.000 0.887 182 S HN 0.520 nan 8.310 nan 0.000 0.542 183 S N 1.516 117.218 115.700 0.004 0.000 2.442 183 S HA -0.047 4.412 4.470 -0.018 0.000 0.236 183 S C 1.842 176.421 174.600 -0.035 0.000 1.007 183 S CA 0.476 58.663 58.200 -0.021 0.000 0.965 183 S CB -0.944 62.241 63.200 -0.025 0.000 0.773 183 S HN 1.058 nan 8.310 nan 0.000 0.504 184 A N 1.718 124.520 122.820 -0.029 0.000 1.968 184 A HA 0.023 4.332 4.320 -0.018 0.000 0.217 184 A C 2.337 179.862 177.584 -0.099 0.000 1.169 184 A CA 1.690 53.661 52.037 -0.111 0.000 0.638 184 A CB -1.345 17.526 19.000 -0.215 0.000 0.812 184 A HN 0.497 nan 8.150 nan 0.000 0.446 185 T N 0.134 114.725 114.554 0.061 0.000 2.777 185 T HA -0.061 4.279 4.350 -0.018 0.000 0.266 185 T C 1.759 176.420 174.700 -0.065 0.000 1.040 185 T CA 1.466 63.610 62.100 0.073 0.000 1.141 185 T CB -0.321 68.605 68.868 0.098 0.000 0.868 185 T HN 0.413 nan 8.240 nan 0.000 0.444 186 I N 0.626 121.155 120.570 -0.068 0.000 2.315 186 I HA -0.148 4.012 4.170 -0.018 0.000 0.248 186 I C 2.715 178.781 176.117 -0.085 0.000 1.117 186 I CA 0.730 61.971 61.300 -0.100 0.000 1.404 186 I CB -0.214 37.726 38.000 -0.100 0.000 1.071 186 I HN 0.216 nan 8.210 nan 0.000 0.419 187 S N 0.851 116.499 115.700 -0.086 0.000 2.348 187 S HA -0.156 4.303 4.470 -0.018 0.000 0.221 187 S C 2.056 176.603 174.600 -0.088 0.000 1.033 187 S CA 1.374 59.530 58.200 -0.072 0.000 1.010 187 S CB -0.314 62.837 63.200 -0.082 0.000 0.891 187 S HN 0.300 nan 8.310 nan 0.000 0.442 188 L N 1.109 122.199 121.223 -0.222 0.000 1.990 188 L HA -0.181 4.149 4.340 -0.018 0.000 0.213 188 L C 2.669 179.414 176.870 -0.207 0.000 1.072 188 L CA 1.926 56.500 54.840 -0.443 0.000 0.755 188 L CB -0.755 40.653 42.059 -1.086 0.000 0.889 188 L HN 0.404 nan 8.230 nan 0.000 0.432 189 E N -0.006 120.123 120.200 -0.118 0.000 2.070 189 E HA -0.233 4.106 4.350 -0.018 0.000 0.197 189 E C 1.955 178.728 176.600 0.288 0.000 1.004 189 E CA 1.434 57.947 56.400 0.188 0.000 0.805 189 E CB -0.173 29.605 29.700 0.131 0.000 0.744 189 E HN 0.462 nan 8.360 nan 0.000 0.451 190 N N -0.007 118.789 118.700 0.160 0.000 2.309 190 N HA -0.043 4.687 4.740 -0.018 0.000 0.182 190 N C 1.342 176.968 175.510 0.193 0.000 1.018 190 N CA 0.766 53.918 53.050 0.170 0.000 0.876 190 N CB 0.084 38.619 38.487 0.081 0.000 0.972 190 N HN -0.043 nan 8.380 nan 0.000 0.434 191 S N -0.420 115.399 115.700 0.200 0.000 2.556 191 S HA 0.028 4.488 4.470 -0.018 0.000 0.216 191 S C 1.175 175.965 174.600 0.317 0.000 0.970 191 S CA -0.616 57.705 58.200 0.201 0.000 0.912 191 S CB 0.179 63.458 63.200 0.133 0.000 0.790 191 S HN 0.436 nan 8.310 nan 0.000 0.504 192 W N 2.700 124.170 121.300 0.284 0.000 2.317 192 W HA -0.235 4.415 4.660 -0.016 0.000 0.318 192 W C 2.576 179.166 176.519 0.119 0.000 1.227 192 W CA 1.650 59.169 57.345 0.290 0.000 1.269 192 W CB -0.913 28.732 29.460 0.309 0.000 1.155 192 W HN 0.286 nan 8.180 nan 0.000 0.484 193 S N -0.289 115.472 115.700 0.102 0.000 2.353 193 S HA -0.152 4.308 4.470 -0.018 0.000 0.222 193 S C 2.097 176.591 174.600 -0.176 0.000 1.035 193 S CA 2.262 60.376 58.200 -0.144 0.000 1.025 193 S CB -1.240 61.983 63.200 0.039 0.000 0.902 193 S HN 0.384 nan 8.310 nan 0.000 0.440 194 G N 1.466 110.228 108.800 -0.064 0.000 2.421 194 G HA2 -0.105 3.845 3.960 -0.018 0.000 0.216 194 G HA3 -0.105 3.845 3.960 -0.018 0.000 0.216 194 G C 1.475 176.263 174.900 -0.188 0.000 1.171 194 G CA 0.938 45.977 45.100 -0.103 0.000 0.775 194 G HN 0.513 nan 8.290 nan 0.000 0.543 195 L N 0.669 121.820 121.223 -0.120 0.000 2.017 195 L HA -0.119 4.210 4.340 -0.018 0.000 0.208 195 L C 3.249 179.966 176.870 -0.256 0.000 1.073 195 L CA 1.321 56.067 54.840 -0.157 0.000 0.745 195 L CB -0.555 41.544 42.059 0.067 0.000 0.894 195 L HN 0.190 nan 8.230 nan 0.000 0.432 196 S N -0.255 115.249 115.700 -0.328 0.000 2.359 196 S HA -0.291 4.168 4.470 -0.018 0.000 0.223 196 S C 1.984 176.404 174.600 -0.299 0.000 1.039 196 S CA 1.816 59.779 58.200 -0.396 0.000 1.042 196 S CB -0.282 62.493 63.200 -0.708 0.000 0.915 196 S HN 0.318 nan 8.310 nan 0.000 0.439 197 K N 0.579 120.806 120.400 -0.287 0.000 2.063 197 K HA -0.145 4.164 4.320 -0.018 0.000 0.208 197 K C 2.190 178.639 176.600 -0.251 0.000 1.048 197 K CA 1.237 57.388 56.287 -0.227 0.000 0.928 197 K CB -0.080 32.308 32.500 -0.187 0.000 0.713 197 K HN 0.226 nan 8.250 nan 0.000 0.442 198 Q N 0.270 119.829 119.800 -0.403 0.000 2.172 198 Q HA -0.083 4.246 4.340 -0.018 0.000 0.200 198 Q C 2.041 177.739 176.000 -0.502 0.000 0.964 198 Q CA 0.713 56.120 55.803 -0.659 0.000 0.855 198 Q CB -0.002 27.898 28.738 -1.398 0.000 0.918 198 Q HN 0.373 nan 8.270 nan 0.000 0.444 199 I N 0.902 121.291 120.570 -0.302 0.000 2.394 199 I HA -0.220 3.939 4.170 -0.018 0.000 0.251 199 I C 2.027 178.202 176.117 0.097 0.000 1.136 199 I CA 1.300 62.595 61.300 -0.008 0.000 1.425 199 I CB -0.820 37.196 38.000 0.027 0.000 1.079 199 I HN 0.268 nan 8.210 nan 0.000 0.425 200 Q N -0.056 119.742 119.800 -0.004 0.000 2.187 200 Q HA 0.006 4.336 4.340 -0.018 0.000 0.199 200 Q C 2.320 178.345 176.000 0.041 0.000 0.957 200 Q CA 0.807 56.625 55.803 0.026 0.000 0.857 200 Q CB 0.059 28.771 28.738 -0.043 0.000 0.929 200 Q HN 0.446 nan 8.270 nan 0.000 0.453 201 L N -0.014 121.212 121.223 0.006 0.000 2.291 201 L HA -0.013 4.316 4.340 -0.018 0.000 0.214 201 L C 2.266 179.191 176.870 0.091 0.000 1.120 201 L CA 0.514 55.368 54.840 0.024 0.000 0.799 201 L CB -0.398 41.654 42.059 -0.013 0.000 0.925 201 L HN 0.190 nan 8.230 nan 0.000 0.446 202 A N -0.505 122.409 122.820 0.156 0.000 2.066 202 A HA -0.191 4.118 4.320 -0.018 0.000 0.218 202 A C 2.183 179.947 177.584 0.300 0.000 1.157 202 A CA 0.902 53.074 52.037 0.225 0.000 0.670 202 A CB -0.281 18.863 19.000 0.239 0.000 0.804 202 A HN 0.406 nan 8.150 nan 0.000 0.453 203 Q N -0.817 119.171 119.800 0.313 0.000 2.118 203 Q HA -0.208 4.122 4.340 -0.018 0.000 0.211 203 Q C 1.569 177.631 176.000 0.103 0.000 0.998 203 Q CA 1.529 57.439 55.803 0.178 0.000 0.872 203 Q CB -0.340 28.422 28.738 0.041 0.000 0.925 203 Q HN 0.652 nan 8.270 nan 0.000 0.414 204 G N -0.652 108.198 108.800 0.083 0.000 3.805 204 G HA2 0.084 4.033 3.960 -0.018 0.000 0.290 204 G HA3 0.084 4.033 3.960 -0.018 0.000 0.290 204 G C 0.029 174.966 174.900 0.062 0.000 1.077 204 G CA -0.381 44.751 45.100 0.054 0.000 0.852 204 G HN 0.240 nan 8.290 nan 0.000 0.531 205 N N 0.772 119.527 118.700 0.092 0.000 2.377 205 N HA 0.015 4.744 4.740 -0.018 0.000 0.259 205 N C 0.103 175.662 175.510 0.081 0.000 1.332 205 N CA -0.381 52.715 53.050 0.077 0.000 0.877 205 N CB -0.042 38.493 38.487 0.081 0.000 1.299 205 N HN -0.011 nan 8.380 nan 0.000 0.501 206 N N 0.715 119.473 118.700 0.097 0.000 2.725 206 N HA -0.179 4.551 4.740 -0.018 0.000 0.249 206 N C 0.704 176.271 175.510 0.095 0.000 1.103 206 N CA 1.357 54.463 53.050 0.093 0.000 0.707 206 N CB -1.559 36.958 38.487 0.050 0.000 1.043 206 N HN 0.692 nan 8.380 nan 0.000 0.553 207 G N -2.425 106.465 108.800 0.151 0.000 2.148 207 G HA2 -0.325 3.625 3.960 -0.018 0.000 0.254 207 G HA3 -0.325 3.625 3.960 -0.018 0.000 0.254 207 G C 0.065 174.922 174.900 -0.071 0.000 0.981 207 G CA 0.466 45.557 45.100 -0.014 0.000 0.670 207 G HN 0.466 nan 8.290 nan 0.000 0.528 208 V N 1.510 121.432 119.914 0.014 0.000 2.532 208 V HA 0.677 4.787 4.120 -0.018 0.000 0.295 208 V C 0.488 176.682 176.094 0.165 0.000 1.041 208 V CA -1.099 61.196 62.300 -0.009 0.000 0.926 208 V CB 1.308 33.130 31.823 -0.002 0.000 0.992 208 V HN 0.149 nan 8.190 nan 0.000 0.457 209 F N 4.009 123.936 119.950 -0.038 0.000 2.429 209 F HA 0.445 4.962 4.527 -0.018 0.000 0.348 209 F C 1.559 177.349 175.800 -0.016 0.000 1.109 209 F CA -0.802 57.181 58.000 -0.028 0.000 1.232 209 F CB 0.666 39.648 39.000 -0.030 0.000 1.157 209 F HN 0.461 nan 8.300 nan 0.000 0.564 210 R N 0.805 121.405 120.500 0.166 0.000 2.073 210 R HA -0.000 4.329 4.340 -0.018 0.000 0.229 210 R C 0.214 176.564 176.300 0.083 0.000 1.120 210 R CA 0.946 57.098 56.100 0.085 0.000 0.967 210 R CB -0.423 29.899 30.300 0.038 0.000 0.862 210 R HN 0.484 nan 8.270 nan 0.000 0.436 211 T N 2.618 117.224 114.554 0.086 0.000 2.848 211 T HA 0.390 4.729 4.350 -0.018 0.000 0.285 211 T C -2.612 172.178 174.700 0.151 0.000 0.995 211 T CA -1.545 60.601 62.100 0.077 0.000 0.970 211 T CB 2.771 71.652 68.868 0.021 0.000 0.976 211 T HN -0.104 nan 8.240 nan 0.000 0.441 212 P HA 0.358 nan 4.420 nan 0.000 0.272 212 P C -0.574 176.834 177.300 0.179 0.000 1.240 212 P CA -0.362 62.875 63.100 0.228 0.000 0.791 212 P CB 0.468 32.235 31.700 0.110 0.000 0.978 213 T N 0.646 115.329 114.554 0.215 0.000 2.812 213 T HA 0.361 4.701 4.350 -0.018 0.000 0.282 213 T C -0.507 174.248 174.700 0.092 0.000 0.990 213 T CA -0.442 61.736 62.100 0.130 0.000 0.960 213 T CB 0.671 69.628 68.868 0.148 0.000 0.948 213 T HN -0.020 nan 8.240 nan 0.000 0.438 214 V N 5.500 125.447 119.914 0.054 0.000 2.432 214 V HA 0.503 4.612 4.120 -0.018 0.000 0.275 214 V C -0.009 176.097 176.094 0.020 0.000 1.043 214 V CA -0.507 61.812 62.300 0.031 0.000 0.925 214 V CB 0.756 32.591 31.823 0.020 0.000 0.985 214 V HN 0.693 nan 8.190 nan 0.000 0.466 215 L N 4.403 125.629 121.223 0.005 0.000 2.283 215 L HA 0.713 5.043 4.340 -0.018 0.000 0.259 215 L C -0.857 175.990 176.870 -0.039 0.000 1.027 215 L CA -1.008 53.820 54.840 -0.020 0.000 0.828 215 L CB 2.551 44.594 42.059 -0.027 0.000 1.380 215 L HN 0.307 nan 8.230 nan 0.000 0.425 216 V N 0.331 120.207 119.914 -0.064 0.000 2.513 216 V HA 0.298 4.408 4.120 -0.018 0.000 0.299 216 V C -0.744 175.287 176.094 -0.104 0.000 1.035 216 V CA -0.685 61.575 62.300 -0.067 0.000 0.889 216 V CB 1.892 33.680 31.823 -0.059 0.000 0.988 216 V HN 0.848 nan 8.190 nan 0.000 0.440 217 D N 2.473 122.818 120.400 -0.090 0.000 2.529 217 D HA 0.299 4.928 4.640 -0.018 0.000 0.273 217 D C 1.187 177.426 176.300 -0.103 0.000 1.197 217 D CA -0.478 53.452 54.000 -0.117 0.000 1.070 217 D CB 0.873 41.625 40.800 -0.080 0.000 1.134 217 D HN 0.213 nan 8.370 nan 0.000 0.590 218 S N -0.786 114.856 115.700 -0.098 0.000 2.372 218 S HA -0.252 4.207 4.470 -0.018 0.000 0.227 218 S C 1.506 176.107 174.600 0.001 0.000 1.044 218 S CA 2.080 60.267 58.200 -0.023 0.000 1.050 218 S CB -0.421 62.789 63.200 0.017 0.000 0.901 218 S HN 0.618 nan 8.310 nan 0.000 0.447 219 K N 0.679 121.073 120.400 -0.010 0.000 2.439 219 K HA 0.062 4.371 4.320 -0.018 0.000 0.197 219 K C 1.085 177.680 176.600 -0.009 0.000 1.041 219 K CA 1.070 57.354 56.287 -0.005 0.000 0.970 219 K CB -0.422 32.074 32.500 -0.007 0.000 0.773 219 K HN 0.405 nan 8.250 nan 0.000 0.479 220 G N -0.231 108.558 108.800 -0.018 0.000 2.163 220 G HA2 -0.205 3.744 3.960 -0.018 0.000 0.213 220 G HA3 -0.205 3.744 3.960 -0.018 0.000 0.213 220 G C -0.597 174.290 174.900 -0.023 0.000 0.991 220 G CA -0.119 44.969 45.100 -0.019 0.000 0.653 220 G HN 0.298 nan 8.290 nan 0.000 0.518 221 N N 0.520 119.204 118.700 -0.025 0.000 2.498 221 N HA 0.344 5.073 4.740 -0.018 0.000 0.287 221 N C 0.282 175.775 175.510 -0.029 0.000 1.097 221 N CA -0.471 52.565 53.050 -0.024 0.000 0.973 221 N CB 1.218 39.693 38.487 -0.021 0.000 1.153 221 N HN 0.463 nan 8.380 nan 0.000 0.472 222 R N 2.062 122.548 120.500 -0.023 0.000 2.296 222 R HA 0.258 4.587 4.340 -0.018 0.000 0.323 222 R C -0.881 175.407 176.300 -0.020 0.000 1.067 222 R CA -0.188 55.899 56.100 -0.022 0.000 0.946 222 R CB 0.221 30.512 30.300 -0.015 0.000 0.991 222 R HN 0.321 nan 8.270 nan 0.000 0.448 223 V N 3.863 123.763 119.914 -0.023 0.000 2.919 223 V HA 0.354 4.464 4.120 -0.018 0.000 0.316 223 V C -0.940 175.148 176.094 -0.011 0.000 1.077 223 V CA -0.693 61.594 62.300 -0.022 0.000 0.977 223 V CB 2.295 34.099 31.823 -0.031 0.000 1.039 223 V HN 0.851 nan 8.190 nan 0.000 0.441 224 Q N 4.102 123.895 119.800 -0.011 0.000 2.316 224 Q HA 0.513 4.842 4.340 -0.018 0.000 0.264 224 Q C -1.349 174.645 176.000 -0.010 0.000 0.987 224 Q CA -0.776 55.029 55.803 0.003 0.000 0.852 224 Q CB 2.090 30.828 28.738 0.000 0.000 1.287 224 Q HN 0.569 nan 8.270 nan 0.000 0.448 225 I N 2.744 123.330 120.570 0.026 0.000 2.312 225 I HA 0.133 4.292 4.170 -0.018 0.000 0.290 225 I C 1.234 177.279 176.117 -0.119 0.000 1.008 225 I CA -0.033 61.253 61.300 -0.022 0.000 1.226 225 I CB 0.887 38.956 38.000 0.115 0.000 1.371 225 I HN 0.718 nan 8.210 nan 0.000 0.468 226 T N 1.811 116.153 114.554 -0.353 0.000 2.975 226 T HA 0.208 4.547 4.350 -0.018 0.000 0.257 226 T C 0.294 174.481 174.700 -0.855 0.000 1.003 226 T CA -0.151 61.676 62.100 -0.455 0.000 0.932 226 T CB 0.009 68.764 68.868 -0.188 0.000 1.087 226 T HN 0.624 nan 8.240 nan 0.000 0.512 227 N N -0.323 117.806 118.700 -0.952 0.000 2.934 227 N HA 0.380 5.109 4.740 -0.018 0.000 0.253 227 N C 0.808 175.919 175.510 -0.664 0.000 1.466 227 N CA -0.427 52.148 53.050 -0.790 0.000 0.858 227 N CB 1.382 39.641 38.487 -0.381 0.000 1.459 227 N HN 0.037 nan 8.380 nan 0.000 0.532 228 V N -2.739 116.906 119.914 -0.449 0.000 2.867 228 V HA -0.154 3.955 4.120 -0.018 0.000 0.260 228 V C 1.589 177.550 176.094 -0.222 0.000 1.099 228 V CA 2.166 64.258 62.300 -0.347 0.000 1.122 228 V CB -1.768 29.659 31.823 -0.660 0.000 0.708 228 V HN 0.926 nan 8.190 nan 0.000 0.490 229 T N -2.571 111.865 114.554 -0.198 0.000 3.055 229 T HA 0.012 4.352 4.350 -0.018 0.000 0.265 229 T C 1.217 175.862 174.700 -0.093 0.000 1.111 229 T CA 0.904 62.934 62.100 -0.118 0.000 1.118 229 T CB -0.458 68.350 68.868 -0.099 0.000 0.909 229 T HN 0.556 nan 8.240 nan 0.000 0.501 230 S N 1.165 116.794 115.700 -0.118 0.000 2.560 230 S HA 0.040 4.499 4.470 -0.018 0.000 0.276 230 S C 1.441 176.024 174.600 -0.029 0.000 1.350 230 S CA -0.523 57.631 58.200 -0.076 0.000 1.024 230 S CB 0.084 63.234 63.200 -0.084 0.000 0.864 230 S HN 0.426 nan 8.310 nan 0.000 0.536 231 N N 1.829 120.521 118.700 -0.014 0.000 2.309 231 N HA -0.101 4.629 4.740 -0.018 0.000 0.182 231 N C 1.755 177.287 175.510 0.036 0.000 1.018 231 N CA 1.086 54.142 53.050 0.009 0.000 0.876 231 N CB -0.442 38.048 38.487 0.005 0.000 0.972 231 N HN 0.441 nan 8.380 nan 0.000 0.434 232 V N 0.620 120.558 119.914 0.039 0.000 2.392 232 V HA -0.163 3.946 4.120 -0.018 0.000 0.249 232 V C 2.347 178.515 176.094 0.123 0.000 1.059 232 V CA 1.333 63.687 62.300 0.091 0.000 1.051 232 V CB -0.620 31.266 31.823 0.105 0.000 0.658 232 V HN 0.063 nan 8.190 nan 0.000 0.455 233 V N 0.645 120.611 119.914 0.087 0.000 2.685 233 V HA -0.112 3.997 4.120 -0.018 0.000 0.244 233 V C 2.735 178.865 176.094 0.060 0.000 1.054 233 V CA 1.812 64.162 62.300 0.083 0.000 1.076 233 V CB -0.660 31.195 31.823 0.053 0.000 0.725 233 V HN 0.744 nan 8.190 nan 0.000 0.467 234 T N -2.280 112.298 114.554 0.038 0.000 2.812 234 T HA -0.097 4.242 4.350 -0.018 0.000 0.264 234 T C 1.856 176.585 174.700 0.049 0.000 1.042 234 T CA 1.864 63.987 62.100 0.038 0.000 1.140 234 T CB -0.121 68.759 68.868 0.021 0.000 0.870 234 T HN 0.379 nan 8.240 nan 0.000 0.445 235 S N 0.673 116.408 115.700 0.058 0.000 2.811 235 S HA 0.181 4.640 4.470 -0.018 0.000 0.237 235 S C 1.999 176.655 174.600 0.094 0.000 1.038 235 S CA -0.112 58.128 58.200 0.067 0.000 0.881 235 S CB -0.415 62.824 63.200 0.065 0.000 0.815 235 S HN 0.370 nan 8.310 nan 0.000 0.582 236 N N 1.793 120.568 118.700 0.126 0.000 2.000 236 N HA -0.026 4.704 4.740 -0.018 0.000 0.198 236 N C 0.629 176.287 175.510 0.245 0.000 1.057 236 N CA 0.932 54.101 53.050 0.199 0.000 0.858 236 N CB -0.547 38.076 38.487 0.227 0.000 1.057 236 N HN 0.368 nan 8.380 nan 0.000 0.423 237 I N 1.490 122.200 120.570 0.234 0.000 2.648 237 I HA -0.093 4.066 4.170 -0.018 0.000 0.284 237 I C 0.592 176.721 176.117 0.020 0.000 1.153 237 I CA 0.172 61.534 61.300 0.103 0.000 1.426 237 I CB 0.582 38.664 38.000 0.136 0.000 1.381 237 I HN 0.239 nan 8.210 nan 0.000 0.571 238 Q N 7.175 126.936 119.800 -0.065 0.000 2.189 238 Q HA 0.423 4.753 4.340 -0.018 0.000 0.223 238 Q C -0.914 175.050 176.000 -0.061 0.000 0.828 238 Q CA 0.195 55.964 55.803 -0.056 0.000 0.967 238 Q CB 1.180 29.873 28.738 -0.075 0.000 1.139 238 Q HN 0.573 nan 8.270 nan 0.000 0.497 239 L N 0.572 121.790 121.223 -0.008 0.000 2.506 239 L HA 0.510 4.839 4.340 -0.018 0.000 0.257 239 L C -1.252 175.732 176.870 0.190 0.000 0.964 239 L CA -0.592 54.288 54.840 0.067 0.000 0.836 239 L CB 2.321 44.430 42.059 0.084 0.000 1.384 239 L HN -0.130 nan 8.230 nan 0.000 0.410 240 L N 2.820 124.073 121.223 0.051 0.000 2.362 240 L HA 0.495 4.824 4.340 -0.018 0.000 0.275 240 L C -0.757 175.959 176.870 -0.257 0.000 0.998 240 L CA -0.771 53.979 54.840 -0.149 0.000 0.820 240 L CB 2.258 44.233 42.059 -0.141 0.000 1.270 240 L HN 0.347 nan 8.230 nan 0.000 0.415 241 L N 3.855 124.666 121.223 -0.686 0.000 2.361 241 L HA 0.234 4.563 4.340 -0.018 0.000 0.278 241 L C 0.430 177.091 176.870 -0.349 0.000 1.113 241 L CA 0.396 54.876 54.840 -0.600 0.000 0.849 241 L CB 0.397 41.866 42.059 -0.984 0.000 1.155 241 L HN 0.538 nan 8.230 nan 0.000 0.452 242 N N 2.336 120.912 118.700 -0.208 0.000 2.454 242 N HA -0.079 4.651 4.740 -0.018 0.000 0.260 242 N C 0.964 176.388 175.510 -0.144 0.000 1.218 242 N CA 0.817 53.781 53.050 -0.144 0.000 0.904 242 N CB 1.184 39.612 38.487 -0.098 0.000 1.065 242 N HN 0.832 nan 8.380 nan 0.000 0.462 243 T N 1.239 115.719 114.554 -0.124 0.000 2.977 243 T HA -0.090 4.250 4.350 -0.018 0.000 0.271 243 T C 1.436 176.090 174.700 -0.078 0.000 1.105 243 T CA 1.030 63.066 62.100 -0.106 0.000 1.116 243 T CB 0.043 68.858 68.868 -0.088 0.000 0.878 243 T HN 0.502 nan 8.240 nan 0.000 0.509 244 K N 1.122 121.480 120.400 -0.070 0.000 2.362 244 K HA 0.044 4.354 4.320 -0.018 0.000 0.200 244 K C 1.050 177.620 176.600 -0.050 0.000 1.046 244 K CA 0.900 57.156 56.287 -0.053 0.000 0.952 244 K CB -0.011 32.460 32.500 -0.048 0.000 0.753 244 K HN 0.298 nan 8.250 nan 0.000 0.466 245 N N -0.184 118.477 118.700 -0.066 0.000 2.203 245 N HA 0.183 4.912 4.740 -0.018 0.000 0.207 245 N C -0.064 175.419 175.510 -0.045 0.000 1.130 245 N CA 0.183 53.202 53.050 -0.053 0.000 0.861 245 N CB 0.586 39.029 38.487 -0.074 0.000 1.005 245 N HN 0.063 nan 8.380 nan 0.000 0.507 246 I N 0.000 120.534 120.570 -0.060 0.000 2.984 246 I HA 0.000 4.159 4.170 -0.018 0.000 0.288 246 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 246 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494