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 3mmx_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IXXXXXXXXI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 R N 2.779 123.227 120.500 -0.087 0.000 2.229 2 R HA 0.522 4.875 4.340 0.023 0.000 0.328 2 R C -1.009 175.179 176.300 -0.187 0.000 1.009 2 R CA -0.397 55.629 56.100 -0.124 0.000 0.864 2 R CB 1.407 31.628 30.300 -0.132 0.000 1.085 2 R HN 0.174 nan 8.270 nan 0.000 0.453 3 K N 3.956 124.263 120.400 -0.155 0.000 2.267 3 K HA 0.316 4.649 4.320 0.023 0.000 0.282 3 K C -0.369 176.068 176.600 -0.271 0.000 1.078 3 K CA -0.074 56.108 56.287 -0.175 0.000 0.903 3 K CB 0.788 33.162 32.500 -0.209 0.000 1.111 3 K HN 0.307 nan 8.250 nan 0.000 0.475 4 I N 2.344 122.708 120.570 -0.343 0.000 2.436 4 I HA 0.263 4.447 4.170 0.023 0.000 0.289 4 I C 0.659 176.616 176.117 -0.266 0.000 1.010 4 I CA -0.671 60.349 61.300 -0.466 0.000 1.098 4 I CB 1.645 39.063 38.000 -0.970 0.000 1.266 4 I HN 0.620 nan 8.210 nan 0.000 0.434 5 G N 6.772 115.448 108.800 -0.208 0.000 2.415 5 G HA2 0.569 4.542 3.960 0.023 0.000 0.269 5 G HA3 0.569 4.542 3.960 0.023 0.000 0.269 5 G C -0.406 174.416 174.900 -0.130 0.000 1.209 5 G CA -0.322 44.718 45.100 -0.101 0.000 0.835 5 G HN 0.403 nan 8.290 nan 0.000 0.534 6 I N 2.073 122.581 120.570 -0.103 0.000 2.465 6 I HA 0.427 4.610 4.170 0.023 0.000 0.291 6 I C -0.481 175.417 176.117 -0.365 0.000 1.014 6 I CA -0.699 60.506 61.300 -0.157 0.000 1.093 6 I CB 1.725 39.676 38.000 -0.082 0.000 1.267 6 I HN 0.380 nan 8.210 nan 0.000 0.431 7 I N 4.867 125.236 120.570 -0.336 0.000 2.468 7 I HA 0.606 4.790 4.170 0.023 0.000 0.285 7 I C -0.036 176.028 176.117 -0.088 0.000 1.039 7 I CA -0.178 60.929 61.300 -0.322 0.000 1.074 7 I CB 1.623 39.387 38.000 -0.393 0.000 1.228 7 I HN 0.641 nan 8.210 nan 0.000 0.436 8 G N 4.114 112.847 108.800 -0.112 0.000 2.462 8 G HA2 0.818 4.792 3.960 0.023 0.000 0.319 8 G HA3 0.818 4.792 3.960 0.023 0.000 0.319 8 G C -0.442 174.368 174.900 -0.152 0.000 1.171 8 G CA -0.277 44.840 45.100 0.029 0.000 0.920 8 G HN 1.038 nan 8.290 nan 0.000 0.499 9 G N -1.604 107.030 108.800 -0.277 0.000 2.328 9 G HA2 0.472 4.445 3.960 0.023 0.000 0.299 9 G HA3 0.472 4.445 3.960 0.023 0.000 0.299 9 G C 0.596 175.161 174.900 -0.559 0.000 1.435 9 G CA 0.804 45.512 45.100 -0.653 0.000 0.865 9 G HN 1.246 nan 8.290 nan 0.000 0.601 10 T N -2.232 112.090 114.554 -0.387 0.000 2.904 10 T HA 0.094 4.458 4.350 0.023 0.000 0.267 10 T C 1.412 176.090 174.700 -0.037 0.000 1.059 10 T CA 1.683 63.700 62.100 -0.138 0.000 1.137 10 T CB -0.447 68.384 68.868 -0.062 0.000 0.879 10 T HN 1.491 nan 8.240 nan 0.000 0.467 11 F N 1.526 121.444 119.950 -0.052 0.000 3.027 11 F HA -0.122 4.418 4.527 0.022 0.000 0.276 11 F C 0.150 175.950 175.800 0.001 0.000 0.967 11 F CA 0.431 58.372 58.000 -0.098 0.000 0.929 11 F CB -2.071 36.810 39.000 -0.199 0.000 0.873 11 F HN 0.312 nan 8.300 nan 0.000 0.787 12 D N 0.785 121.271 120.400 0.143 0.000 2.739 12 D HA 0.296 4.950 4.640 0.023 0.000 0.335 12 D C -2.601 173.761 176.300 0.103 0.000 1.216 12 D CA -1.748 52.357 54.000 0.175 0.000 0.808 12 D CB 1.038 41.921 40.800 0.138 0.000 1.121 12 D HN 0.025 nan 8.370 nan 0.000 0.499 13 P HA 0.480 nan 4.420 nan 0.000 0.285 13 P C -2.904 174.536 177.300 0.233 0.000 1.285 13 P CA -1.925 61.303 63.100 0.215 0.000 0.854 13 P CB 1.194 33.036 31.700 0.237 0.000 1.180 14 P HA 0.149 nan 4.420 nan 0.000 0.272 14 P C -0.725 176.683 177.300 0.180 0.000 1.223 14 P CA 0.658 63.900 63.100 0.237 0.000 0.784 14 P CB 0.184 31.910 31.700 0.042 0.000 0.923 15 H N -1.841 117.445 119.070 0.359 0.000 2.947 15 H HA 0.342 4.911 4.556 0.022 0.000 0.290 15 H C 0.241 175.569 175.328 -0.001 0.000 1.430 15 H CA -0.785 55.272 56.048 0.015 0.000 1.189 15 H CB -0.361 29.348 29.762 -0.089 0.000 1.875 15 H HN 0.169 nan 8.280 nan 0.000 0.568 16 Y N -0.050 120.432 120.300 0.303 0.000 2.421 16 Y HA -0.025 4.539 4.550 0.023 0.000 0.292 16 Y C 2.539 178.626 175.900 0.312 0.000 1.136 16 Y CA 0.873 59.159 58.100 0.311 0.000 1.255 16 Y CB -0.060 38.647 38.460 0.412 0.000 0.991 16 Y HN 0.897 nan 8.280 nan 0.000 0.552 17 G N -0.531 108.477 108.800 0.347 0.000 2.446 17 G HA2 -0.284 3.689 3.960 0.023 0.000 0.217 17 G HA3 -0.284 3.689 3.960 0.023 0.000 0.217 17 G C 1.021 176.060 174.900 0.231 0.000 1.168 17 G CA 1.320 46.532 45.100 0.186 0.000 0.771 17 G HN 0.473 nan 8.290 nan 0.000 0.551 18 H N 0.067 119.279 119.070 0.236 0.000 2.321 18 H HA 0.044 4.613 4.556 0.022 0.000 0.300 18 H C 2.674 178.156 175.328 0.257 0.000 1.087 18 H CA 1.174 57.335 56.048 0.188 0.000 1.319 18 H CB -0.113 29.774 29.762 0.210 0.000 1.379 18 H HN 0.222 nan 8.280 nan 0.000 0.501 19 L N -0.129 121.351 121.223 0.427 0.000 2.046 19 L HA -0.172 4.182 4.340 0.023 0.000 0.208 19 L C 2.412 179.531 176.870 0.415 0.000 1.077 19 L CA 0.547 55.640 54.840 0.422 0.000 0.747 19 L CB -0.331 42.010 42.059 0.470 0.000 0.896 19 L HN 0.239 nan 8.230 nan 0.000 0.432 20 L N 0.332 121.804 121.223 0.415 0.000 1.989 20 L HA -0.229 4.125 4.340 0.023 0.000 0.211 20 L C 2.370 179.414 176.870 0.290 0.000 1.071 20 L CA 1.842 56.898 54.840 0.360 0.000 0.749 20 L CB -0.420 41.870 42.059 0.384 0.000 0.890 20 L HN 0.056 nan 8.230 nan 0.000 0.431 21 I N -0.282 120.434 120.570 0.244 0.000 2.127 21 I HA -0.353 3.830 4.170 0.023 0.000 0.241 21 I C 2.638 178.836 176.117 0.135 0.000 1.075 21 I CA 1.481 62.885 61.300 0.173 0.000 1.334 21 I CB -0.730 37.351 38.000 0.134 0.000 1.040 21 I HN 0.411 nan 8.210 nan 0.000 0.405 22 A N 0.530 123.386 122.820 0.060 0.000 1.917 22 A HA -0.310 4.024 4.320 0.023 0.000 0.219 22 A C 2.200 179.931 177.584 0.245 0.000 1.182 22 A CA 2.391 54.376 52.037 -0.087 0.000 0.633 22 A CB -1.070 17.574 19.000 -0.594 0.000 0.819 22 A HN 0.590 nan 8.150 nan 0.000 0.448 23 N N -0.833 118.134 118.700 0.445 0.000 2.106 23 N HA -0.164 4.590 4.740 0.023 0.000 0.188 23 N C 1.603 177.419 175.510 0.510 0.000 1.029 23 N CA 1.381 54.791 53.050 0.599 0.000 0.848 23 N CB -0.149 38.683 38.487 0.575 0.000 1.007 23 N HN 0.463 nan 8.380 nan 0.000 0.423 24 E N 0.603 121.020 120.200 0.362 0.000 2.051 24 E HA -0.116 4.248 4.350 0.023 0.000 0.192 24 E C 2.185 178.929 176.600 0.240 0.000 0.991 24 E CA 0.824 57.395 56.400 0.285 0.000 0.799 24 E CB -0.308 29.515 29.700 0.204 0.000 0.748 24 E HN 0.252 nan 8.360 nan 0.000 0.449 25 V N 0.889 120.923 119.914 0.199 0.000 2.379 25 V HA -0.239 3.895 4.120 0.023 0.000 0.245 25 V C 2.224 178.389 176.094 0.118 0.000 1.044 25 V CA 1.636 64.013 62.300 0.129 0.000 1.036 25 V CB -0.737 31.138 31.823 0.087 0.000 0.664 25 V HN 0.249 nan 8.190 nan 0.000 0.453 26 Y N 0.625 120.957 120.300 0.054 0.000 2.069 26 Y HA -0.344 4.220 4.550 0.023 0.000 0.278 26 Y C 2.770 178.614 175.900 -0.092 0.000 1.175 26 Y CA 2.413 60.508 58.100 -0.008 0.000 1.134 26 Y CB -0.269 38.251 38.460 0.100 0.000 0.965 26 Y HN 0.332 nan 8.280 nan 0.000 0.498 27 H N -0.621 118.462 119.070 0.022 0.000 2.363 27 H HA 0.005 4.574 4.556 0.023 0.000 0.301 27 H C 2.392 177.665 175.328 -0.093 0.000 1.074 27 H CA 1.127 57.109 56.048 -0.109 0.000 1.354 27 H CB -0.669 29.119 29.762 0.043 0.000 1.397 27 H HN 0.531 nan 8.280 nan 0.000 0.516 28 A N 1.161 124.041 122.820 0.100 0.000 1.883 28 A HA -0.103 4.230 4.320 0.023 0.000 0.217 28 A C 2.349 179.928 177.584 -0.009 0.000 1.186 28 A CA 1.265 53.334 52.037 0.052 0.000 0.624 28 A CB -0.689 18.353 19.000 0.070 0.000 0.822 28 A HN 0.308 nan 8.150 nan 0.000 0.444 29 L N -1.552 119.638 121.223 -0.055 0.000 2.640 29 L HA 0.143 4.497 4.340 0.023 0.000 0.230 29 L C 0.534 177.299 176.870 -0.175 0.000 1.123 29 L CA 0.198 54.978 54.840 -0.101 0.000 0.900 29 L CB -0.367 41.613 42.059 -0.133 0.000 1.146 29 L HN 0.521 nan 8.230 nan 0.000 0.484 30 N N 1.434 120.003 118.700 -0.218 0.000 2.727 30 N HA -0.189 4.564 4.740 0.023 0.000 0.251 30 N C -0.408 174.912 175.510 -0.317 0.000 1.040 30 N CA 0.404 53.281 53.050 -0.289 0.000 0.712 30 N CB -1.195 37.189 38.487 -0.173 0.000 0.912 30 N HN 0.277 nan 8.380 nan 0.000 0.545 31 L N -0.124 120.875 121.223 -0.374 0.000 2.466 31 L HA 0.183 4.536 4.340 0.023 0.000 0.257 31 L C 1.867 178.663 176.870 -0.123 0.000 1.189 31 L CA -0.204 54.493 54.840 -0.238 0.000 0.813 31 L CB 0.524 42.513 42.059 -0.117 0.000 1.118 31 L HN 0.365 nan 8.230 nan 0.000 0.471 32 E N 0.248 120.435 120.200 -0.022 0.000 2.140 32 E HA 0.037 4.401 4.350 0.023 0.000 0.191 32 E C -0.160 176.594 176.600 0.258 0.000 0.973 32 E CA 0.658 57.112 56.400 0.090 0.000 0.829 32 E CB 0.597 30.304 29.700 0.012 0.000 0.781 32 E HN 0.657 nan 8.360 nan 0.000 0.466 33 E N -0.367 119.945 120.200 0.186 0.000 2.430 33 E HA 0.378 4.742 4.350 0.023 0.000 0.279 33 E C -1.631 175.064 176.600 0.158 0.000 1.003 33 E CA -0.772 55.773 56.400 0.242 0.000 0.801 33 E CB 2.767 32.616 29.700 0.248 0.000 1.313 33 E HN -0.117 nan 8.360 nan 0.000 0.459 34 V N 1.405 121.471 119.914 0.253 0.000 2.487 34 V HA 0.358 4.491 4.120 0.023 0.000 0.298 34 V C -1.211 175.026 176.094 0.239 0.000 1.028 34 V CA -0.805 61.537 62.300 0.070 0.000 0.860 34 V CB 1.011 32.769 31.823 -0.108 0.000 0.991 34 V HN 0.549 nan 8.190 nan 0.000 0.427 35 W N 4.038 125.268 121.300 -0.118 0.000 2.349 35 W HA 0.603 5.276 4.660 0.022 0.000 0.309 35 W C -0.456 175.929 176.519 -0.223 0.000 1.083 35 W CA -1.812 55.494 57.345 -0.064 0.000 1.224 35 W CB 0.774 30.230 29.460 -0.006 0.000 1.256 35 W HN 0.366 nan 8.180 nan 0.000 0.461 36 F N 4.187 124.106 119.950 -0.052 0.000 2.438 36 F HA 0.237 4.778 4.527 0.023 0.000 0.356 36 F C 0.372 176.080 175.800 -0.153 0.000 1.099 36 F CA -0.616 57.237 58.000 -0.245 0.000 1.185 36 F CB 0.471 39.062 39.000 -0.682 0.000 1.115 36 F HN -0.039 nan 8.300 nan 0.000 0.526 37 L N 7.450 128.769 121.223 0.160 0.000 2.356 37 L HA 0.532 4.886 4.340 0.023 0.000 0.264 37 L C -2.538 174.522 176.870 0.317 0.000 1.029 37 L CA -2.263 52.688 54.840 0.185 0.000 0.897 37 L CB 0.519 42.677 42.059 0.165 0.000 1.256 37 L HN 0.215 nan 8.230 nan 0.000 0.444 38 P HA 0.051 nan 4.420 nan 0.000 0.262 38 P C -0.977 176.423 177.300 0.166 0.000 1.199 38 P CA 0.374 63.662 63.100 0.313 0.000 0.763 38 P CB 0.217 32.004 31.700 0.145 0.000 0.790 39 N N 1.962 120.734 118.700 0.119 0.000 2.529 39 N HA 0.150 4.904 4.740 0.023 0.000 0.278 39 N C 0.148 175.673 175.510 0.025 0.000 1.146 39 N CA -0.562 52.514 53.050 0.044 0.000 0.980 39 N CB 0.334 38.816 38.487 -0.008 0.000 1.124 39 N HN 0.405 nan 8.380 nan 0.000 0.458 40 Q N 1.920 121.723 119.800 0.005 0.000 2.274 40 Q HA 0.194 4.548 4.340 0.023 0.000 0.280 40 Q C -0.876 175.112 176.000 -0.019 0.000 1.047 40 Q CA 0.554 56.353 55.803 -0.005 0.000 0.907 40 Q CB 0.326 29.055 28.738 -0.015 0.000 1.171 40 Q HN 0.429 nan 8.270 nan 0.000 0.381 51 T N 3.542 118.130 114.554 0.056 0.000 2.928 51 T HA 0.167 4.531 4.350 0.023 0.000 0.305 51 T C 0.500 175.213 174.700 0.021 0.000 1.035 51 T CA -0.105 62.012 62.100 0.029 0.000 1.145 51 T CB 0.625 69.539 68.868 0.077 0.000 0.963 51 T HN 0.698 nan 8.240 nan 0.000 0.545 52 S N 2.417 118.119 115.700 0.003 0.000 2.579 52 S HA 0.117 4.601 4.470 0.023 0.000 0.275 52 S C 1.540 176.146 174.600 0.009 0.000 1.345 52 S CA -0.923 57.280 58.200 0.004 0.000 1.031 52 S CB 0.674 63.873 63.200 -0.002 0.000 0.892 52 S HN 0.392 nan 8.310 nan 0.000 0.529 53 V N 2.120 122.037 119.914 0.005 0.000 2.287 53 V HA -0.174 3.959 4.120 0.023 0.000 0.248 53 V C 2.774 178.860 176.094 -0.014 0.000 1.053 53 V CA 2.377 64.677 62.300 -0.000 0.000 1.027 53 V CB -1.278 30.543 31.823 -0.004 0.000 0.646 53 V HN 1.068 nan 8.190 nan 0.000 0.447 54 E N 0.080 120.274 120.200 -0.011 0.000 2.065 54 E HA -0.277 4.087 4.350 0.023 0.000 0.201 54 E C 2.353 178.946 176.600 -0.011 0.000 1.016 54 E CA 2.006 58.398 56.400 -0.012 0.000 0.818 54 E CB -0.156 29.545 29.700 0.001 0.000 0.749 54 E HN 0.601 nan 8.360 nan 0.000 0.453 55 S N -0.055 115.656 115.700 0.018 0.000 2.368 55 S HA -0.123 4.361 4.470 0.023 0.000 0.225 55 S C 1.834 176.386 174.600 -0.080 0.000 1.030 55 S CA 1.050 59.277 58.200 0.045 0.000 0.999 55 S CB -0.182 63.072 63.200 0.090 0.000 0.844 55 S HN 0.271 nan 8.310 nan 0.000 0.459 56 R N 0.725 121.200 120.500 -0.041 0.000 2.075 56 R HA 0.032 4.386 4.340 0.023 0.000 0.232 56 R C 2.275 178.501 176.300 -0.124 0.000 1.126 56 R CA 1.007 57.080 56.100 -0.045 0.000 0.963 56 R CB -0.639 29.676 30.300 0.025 0.000 0.858 56 R HN 0.356 nan 8.270 nan 0.000 0.435 57 L N 0.946 122.096 121.223 -0.122 0.000 2.042 57 L HA -0.252 4.102 4.340 0.023 0.000 0.210 57 L C 2.555 179.294 176.870 -0.217 0.000 1.076 57 L CA 1.599 56.343 54.840 -0.160 0.000 0.749 57 L CB -0.469 41.521 42.059 -0.115 0.000 0.893 57 L HN 0.269 nan 8.230 nan 0.000 0.432 58 Q N -0.819 118.834 119.800 -0.244 0.000 2.119 58 Q HA -0.165 4.188 4.340 0.023 0.000 0.201 58 Q C 2.300 177.994 176.000 -0.510 0.000 0.972 58 Q CA 1.295 56.898 55.803 -0.333 0.000 0.847 58 Q CB -0.111 28.450 28.738 -0.297 0.000 0.903 58 Q HN 0.547 nan 8.270 nan 0.000 0.433 59 M N -0.071 119.177 119.600 -0.586 0.000 2.132 59 M HA -0.146 4.348 4.480 0.023 0.000 0.263 59 M C 2.052 178.154 176.300 -0.329 0.000 1.065 59 M CA 0.945 55.950 55.300 -0.491 0.000 1.122 59 M CB -0.203 32.194 32.600 -0.339 0.000 1.365 59 M HN 0.201 nan 8.290 nan 0.000 0.411 60 L N 0.780 121.811 121.223 -0.320 0.000 2.083 60 L HA -0.176 4.178 4.340 0.023 0.000 0.209 60 L C 2.276 178.913 176.870 -0.388 0.000 1.083 60 L CA 1.966 56.567 54.840 -0.399 0.000 0.752 60 L CB -0.753 41.040 42.059 -0.443 0.000 0.899 60 L HN 0.224 nan 8.230 nan 0.000 0.433 61 E N -0.446 119.570 120.200 -0.306 0.000 2.051 61 E HA -0.203 4.160 4.350 0.023 0.000 0.192 61 E C 2.170 178.644 176.600 -0.211 0.000 0.991 61 E CA 1.638 57.893 56.400 -0.243 0.000 0.799 61 E CB -0.420 29.164 29.700 -0.193 0.000 0.748 61 E HN 0.530 nan 8.360 nan 0.000 0.449 62 L N -0.155 120.940 121.223 -0.214 0.000 2.083 62 L HA -0.108 4.245 4.340 0.023 0.000 0.209 62 L C 2.501 179.280 176.870 -0.152 0.000 1.083 62 L CA 1.138 55.884 54.840 -0.157 0.000 0.752 62 L CB -0.553 41.417 42.059 -0.149 0.000 0.899 62 L HN 0.210 nan 8.230 nan 0.000 0.433 63 A N -0.228 122.467 122.820 -0.208 0.000 1.972 63 A HA -0.180 4.153 4.320 0.023 0.000 0.219 63 A C 2.252 179.721 177.584 -0.192 0.000 1.169 63 A CA 2.181 54.091 52.037 -0.211 0.000 0.635 63 A CB -0.687 18.150 19.000 -0.273 0.000 0.810 63 A HN 0.514 nan 8.150 nan 0.000 0.446 64 T N -2.108 112.299 114.554 -0.244 0.000 3.044 64 T HA 0.113 4.477 4.350 0.023 0.000 0.260 64 T C 1.307 175.933 174.700 -0.123 0.000 1.019 64 T CA 0.606 62.596 62.100 -0.184 0.000 0.921 64 T CB -0.131 68.529 68.868 -0.347 0.000 1.053 64 T HN 0.728 nan 8.240 nan 0.000 0.533 65 E N 2.032 122.161 120.200 -0.119 0.000 2.273 65 E HA -0.099 4.265 4.350 0.023 0.000 0.198 65 E C 1.939 178.494 176.600 -0.075 0.000 1.002 65 E CA 1.178 57.523 56.400 -0.092 0.000 0.828 65 E CB -0.454 29.200 29.700 -0.076 0.000 0.747 65 E HN 0.617 nan 8.360 nan 0.000 0.491 66 A N 1.417 124.194 122.820 -0.072 0.000 2.251 66 A HA -0.007 4.326 4.320 0.023 0.000 0.209 66 A C 0.241 177.764 177.584 -0.102 0.000 1.187 66 A CA 0.006 52.008 52.037 -0.058 0.000 0.823 66 A CB 0.060 19.048 19.000 -0.019 0.000 0.846 66 A HN 0.303 nan 8.150 nan 0.000 0.486 67 E N 0.012 120.090 120.200 -0.203 0.000 2.279 67 E HA 0.242 4.606 4.350 0.023 0.000 0.252 67 E C -0.758 175.674 176.600 -0.279 0.000 0.894 67 E CA -0.508 55.694 56.400 -0.329 0.000 0.785 67 E CB 0.682 29.816 29.700 -0.944 0.000 1.237 67 E HN 0.361 nan 8.360 nan 0.000 0.418 68 E N 1.319 121.486 120.200 -0.054 0.000 2.273 68 E HA -0.217 4.147 4.350 0.023 0.000 0.198 68 E C 1.239 177.853 176.600 0.023 0.000 1.002 68 E CA 1.336 57.733 56.400 -0.005 0.000 0.828 68 E CB -0.142 29.579 29.700 0.035 0.000 0.747 68 E HN 0.578 nan 8.360 nan 0.000 0.491 69 H N -1.125 117.839 119.070 -0.177 0.000 2.539 69 H HA 0.107 4.676 4.556 0.021 0.000 0.267 69 H C 0.113 175.532 175.328 0.152 0.000 0.982 69 H CA -0.044 55.928 56.048 -0.127 0.000 1.146 69 H CB -0.502 29.011 29.762 -0.416 0.000 1.382 69 H HN 0.046 nan 8.280 nan 0.000 0.577 70 F N 1.409 121.183 119.950 -0.294 0.000 2.436 70 F HA 0.457 4.998 4.527 0.022 0.000 0.340 70 F C 0.082 175.887 175.800 0.009 0.000 1.113 70 F CA -1.046 56.919 58.000 -0.058 0.000 1.022 70 F CB 1.884 40.817 39.000 -0.113 0.000 1.128 70 F HN -0.010 nan 8.300 nan 0.000 0.466 71 S N 3.194 119.087 115.700 0.321 0.000 2.627 71 S HA 0.613 5.097 4.470 0.023 0.000 0.283 71 S C -0.776 173.817 174.600 -0.012 0.000 1.127 71 S CA -0.733 57.499 58.200 0.054 0.000 0.863 71 S CB 2.428 65.575 63.200 -0.089 0.000 1.121 71 S HN 0.387 nan 8.310 nan 0.000 0.479 72 I N 1.312 121.781 120.570 -0.169 0.000 2.359 72 I HA 0.399 4.583 4.170 0.023 0.000 0.294 72 I C -0.415 175.552 176.117 -0.251 0.000 0.987 72 I CA -0.409 60.782 61.300 -0.183 0.000 1.225 72 I CB 1.174 39.047 38.000 -0.213 0.000 1.366 72 I HN 0.521 nan 8.210 nan 0.000 0.466 73 C N 7.406 126.603 119.300 -0.172 0.000 2.319 73 C HA 0.480 4.954 4.460 0.023 0.000 0.323 73 C C 1.005 175.956 174.990 -0.066 0.000 1.277 73 C CA -0.546 58.363 59.018 -0.181 0.000 1.517 73 C CB -0.106 27.595 27.740 -0.065 0.000 2.206 73 C HN 0.865 nan 8.230 nan 0.000 0.486 74 L N 3.882 125.063 121.223 -0.070 0.000 2.611 74 L HA 0.177 4.531 4.340 0.023 0.000 0.229 74 L C 2.171 179.043 176.870 0.004 0.000 1.137 74 L CA 0.107 54.928 54.840 -0.031 0.000 0.901 74 L CB -0.466 41.566 42.059 -0.045 0.000 1.098 74 L HN 0.753 nan 8.230 nan 0.000 0.456 75 E N 1.747 121.963 120.200 0.027 0.000 2.065 75 E HA -0.325 4.039 4.350 0.023 0.000 0.201 75 E C 1.945 178.567 176.600 0.038 0.000 1.016 75 E CA 1.917 58.344 56.400 0.045 0.000 0.818 75 E CB 0.048 29.795 29.700 0.077 0.000 0.749 75 E HN 0.472 nan 8.360 nan 0.000 0.453 76 E N -0.934 119.294 120.200 0.047 0.000 2.333 76 E HA -0.112 4.252 4.350 0.023 0.000 0.198 76 E C 1.581 178.197 176.600 0.026 0.000 1.007 76 E CA 0.941 57.366 56.400 0.041 0.000 0.845 76 E CB -0.011 29.723 29.700 0.056 0.000 0.766 76 E HN 0.359 nan 8.360 nan 0.000 0.507 77 L N -0.494 120.741 121.223 0.021 0.000 2.590 77 L HA 0.115 4.468 4.340 0.023 0.000 0.227 77 L C 2.113 178.985 176.870 0.005 0.000 1.099 77 L CA 0.502 55.348 54.840 0.011 0.000 0.872 77 L CB 0.267 42.331 42.059 0.007 0.000 1.088 77 L HN 0.108 nan 8.230 nan 0.000 0.479 78 S N -1.106 114.597 115.700 0.005 0.000 2.503 78 S HA 0.162 4.646 4.470 0.023 0.000 0.217 78 S C 1.080 175.682 174.600 0.003 0.000 0.999 78 S CA -0.409 57.791 58.200 0.001 0.000 0.914 78 S CB 0.155 63.355 63.200 -0.001 0.000 0.782 78 S HN 0.155 nan 8.310 nan 0.000 0.520 79 R N 1.560 122.065 120.500 0.008 0.000 2.596 79 R HA 0.498 4.851 4.340 0.023 0.000 0.267 79 R C -0.418 175.887 176.300 0.008 0.000 1.026 79 R CA -0.558 55.547 56.100 0.009 0.000 1.087 79 R CB 0.646 30.954 30.300 0.013 0.000 1.132 79 R HN 0.250 nan 8.270 nan 0.000 0.531 80 K N 0.102 120.507 120.400 0.008 0.000 2.156 80 K HA 0.382 4.716 4.320 0.023 0.000 0.271 80 K C 0.369 176.974 176.600 0.009 0.000 0.995 80 K CA 0.569 56.859 56.287 0.006 0.000 0.890 80 K CB 0.978 33.480 32.500 0.003 0.000 1.073 80 K HN 0.729 nan 8.250 nan 0.000 0.454 81 G N 3.905 112.708 108.800 0.005 0.000 2.603 81 G HA2 -0.203 3.771 3.960 0.023 0.000 0.245 81 G HA3 -0.203 3.771 3.960 0.023 0.000 0.245 81 G C -2.676 172.225 174.900 0.001 0.000 1.195 81 G CA -0.563 44.540 45.100 0.004 0.000 0.953 81 G HN 0.580 nan 8.290 nan 0.000 0.566 82 P HA 0.622 nan 4.420 nan 0.000 0.297 82 P C -0.985 176.335 177.300 0.034 0.000 1.319 82 P CA -0.207 62.894 63.100 0.001 0.000 0.810 82 P CB 1.920 33.651 31.700 0.051 0.000 0.947 83 S N 2.492 118.161 115.700 -0.052 0.000 2.502 83 S HA 0.571 5.055 4.470 0.023 0.000 0.304 83 S C -1.206 173.318 174.600 -0.127 0.000 1.097 83 S CA -0.392 57.810 58.200 0.004 0.000 1.045 83 S CB 0.211 63.412 63.200 0.002 0.000 1.019 83 S HN 0.223 nan 8.310 nan 0.000 0.481 84 Y N 1.570 121.848 120.300 -0.037 0.000 2.420 84 Y HA 0.243 4.807 4.550 0.023 0.000 0.334 84 Y C 2.012 177.938 175.900 0.042 0.000 1.094 84 Y CA -0.704 57.385 58.100 -0.018 0.000 1.126 84 Y CB 1.238 39.687 38.460 -0.018 0.000 1.217 84 Y HN 0.597 nan 8.280 nan 0.000 0.462 85 T N 0.850 115.482 114.554 0.130 0.000 2.665 85 T HA -0.314 4.050 4.350 0.023 0.000 0.268 85 T C 1.586 176.361 174.700 0.126 0.000 1.035 85 T CA 1.990 64.131 62.100 0.069 0.000 1.151 85 T CB -0.521 68.320 68.868 -0.046 0.000 0.862 85 T HN 0.766 nan 8.240 nan 0.000 0.438 86 Y N 2.399 122.799 120.300 0.166 0.000 2.114 86 Y HA -0.270 4.294 4.550 0.023 0.000 0.282 86 Y C 2.153 178.118 175.900 0.108 0.000 1.165 86 Y CA 1.840 60.017 58.100 0.128 0.000 1.148 86 Y CB -0.353 38.202 38.460 0.159 0.000 0.972 86 Y HN 0.156 nan 8.280 nan 0.000 0.504 87 D N -0.625 119.839 120.400 0.107 0.000 2.104 87 D HA -0.182 4.471 4.640 0.023 0.000 0.194 87 D C 2.145 178.388 176.300 -0.096 0.000 0.994 87 D CA 2.179 56.167 54.000 -0.021 0.000 0.830 87 D CB -0.737 40.136 40.800 0.123 0.000 0.959 87 D HN 0.404 nan 8.370 nan 0.000 0.452 88 T N 1.187 115.728 114.554 -0.022 0.000 2.684 88 T HA -0.138 4.226 4.350 0.023 0.000 0.267 88 T C 1.916 176.556 174.700 -0.100 0.000 1.036 88 T CA 1.128 63.214 62.100 -0.024 0.000 1.148 88 T CB -0.085 68.806 68.868 0.038 0.000 0.863 88 T HN 0.056 nan 8.240 nan 0.000 0.436 89 M N 0.541 120.047 119.600 -0.157 0.000 2.229 89 M HA 0.121 4.615 4.480 0.023 0.000 0.264 89 M C 2.242 178.384 176.300 -0.262 0.000 1.063 89 M CA 0.774 55.929 55.300 -0.241 0.000 1.114 89 M CB -1.493 30.968 32.600 -0.232 0.000 1.387 89 M HN 0.182 nan 8.290 nan 0.000 0.420 90 L N 0.891 121.902 121.223 -0.354 0.000 2.012 90 L HA -0.204 4.150 4.340 0.023 0.000 0.210 90 L C 2.466 179.241 176.870 -0.158 0.000 1.073 90 L CA 1.967 56.609 54.840 -0.331 0.000 0.748 90 L CB -0.848 40.897 42.059 -0.523 0.000 0.891 90 L HN 0.257 nan 8.230 nan 0.000 0.431 91 Q N -0.489 119.236 119.800 -0.124 0.000 2.096 91 Q HA -0.167 4.187 4.340 0.023 0.000 0.204 91 Q C 2.370 178.370 176.000 -0.000 0.000 0.982 91 Q CA 1.920 57.694 55.803 -0.048 0.000 0.850 91 Q CB -0.514 28.209 28.738 -0.025 0.000 0.901 91 Q HN 0.549 nan 8.270 nan 0.000 0.422 92 L N 0.420 121.630 121.223 -0.022 0.000 2.056 92 L HA -0.160 4.193 4.340 0.023 0.000 0.207 92 L C 2.493 179.485 176.870 0.205 0.000 1.078 92 L CA 1.736 56.621 54.840 0.074 0.000 0.749 92 L CB -0.946 40.949 42.059 -0.273 0.000 0.901 92 L HN 0.330 nan 8.230 nan 0.000 0.433 93 T N -3.076 111.520 114.554 0.071 0.000 2.915 93 T HA -0.166 4.198 4.350 0.023 0.000 0.269 93 T C 1.802 176.596 174.700 0.155 0.000 1.071 93 T CA 0.832 63.063 62.100 0.218 0.000 1.132 93 T CB -0.133 68.802 68.868 0.112 0.000 0.878 93 T HN 0.264 nan 8.240 nan 0.000 0.479 94 K N 1.139 121.580 120.400 0.069 0.000 2.031 94 K HA 0.042 4.376 4.320 0.023 0.000 0.205 94 K C 2.524 179.124 176.600 -0.000 0.000 1.049 94 K CA 1.073 57.377 56.287 0.027 0.000 0.939 94 K CB -0.048 32.448 32.500 -0.006 0.000 0.717 94 K HN 0.360 nan 8.250 nan 0.000 0.438 95 K N -0.181 120.201 120.400 -0.031 0.000 2.217 95 K HA -0.076 4.258 4.320 0.023 0.000 0.202 95 K C 0.053 176.376 176.600 -0.463 0.000 1.051 95 K CA 0.942 57.060 56.287 -0.281 0.000 0.952 95 K CB 0.200 32.448 32.500 -0.421 0.000 0.736 95 K HN 0.171 nan 8.250 nan 0.000 0.453 96 Y N -0.249 120.189 120.300 0.231 0.000 2.584 96 Y HA 0.222 4.786 4.550 0.024 0.000 0.358 96 Y C -2.175 173.828 175.900 0.171 0.000 1.028 96 Y CA -2.166 56.075 58.100 0.234 0.000 1.148 96 Y CB 1.245 39.926 38.460 0.368 0.000 1.126 96 Y HN -0.026 nan 8.280 nan 0.000 0.658 97 P HA -0.133 nan 4.420 nan 0.000 0.220 97 P C 0.797 178.153 177.300 0.093 0.000 1.148 97 P CA 1.493 64.668 63.100 0.125 0.000 0.803 97 P CB 0.322 32.065 31.700 0.072 0.000 0.782 98 D N -1.195 119.257 120.400 0.087 0.000 2.395 98 D HA 0.036 4.689 4.640 0.023 0.000 0.226 98 D C -0.161 176.120 176.300 -0.032 0.000 1.146 98 D CA -0.211 53.809 54.000 0.033 0.000 0.830 98 D CB -0.341 40.481 40.800 0.038 0.000 0.958 98 D HN -0.033 nan 8.370 nan 0.000 0.501 99 V N 0.947 120.809 119.914 -0.086 0.000 2.435 99 V HA 0.202 4.336 4.120 0.023 0.000 0.290 99 V C 0.030 175.890 176.094 -0.389 0.000 1.030 99 V CA -0.889 61.189 62.300 -0.371 0.000 0.881 99 V CB 1.820 33.167 31.823 -0.794 0.000 0.983 99 V HN 0.151 nan 8.190 nan 0.000 0.445 100 Q N 4.206 123.811 119.800 -0.324 0.000 2.377 100 Q HA 0.384 4.738 4.340 0.023 0.000 0.249 100 Q C -1.318 174.528 176.000 -0.257 0.000 1.005 100 Q CA -0.395 55.287 55.803 -0.203 0.000 0.912 100 Q CB 0.461 29.160 28.738 -0.065 0.000 1.223 100 Q HN 0.630 nan 8.270 nan 0.000 0.459 101 F N 2.764 122.653 119.950 -0.102 0.000 2.427 101 F HA 0.173 4.713 4.527 0.022 0.000 0.352 101 F C 0.025 175.740 175.800 -0.141 0.000 1.100 101 F CA -0.268 57.679 58.000 -0.090 0.000 1.191 101 F CB 0.735 39.683 39.000 -0.087 0.000 1.128 101 F HN 0.556 nan 8.300 nan 0.000 0.533 102 H N 3.575 122.679 119.070 0.058 0.000 2.673 102 H HA 0.208 4.778 4.556 0.023 0.000 0.293 102 H C -0.932 174.433 175.328 0.062 0.000 1.065 102 H CA -0.824 55.243 56.048 0.032 0.000 1.236 102 H CB 0.452 30.205 29.762 -0.015 0.000 1.389 102 H HN 0.448 nan 8.280 nan 0.000 0.481 103 F N 3.955 123.891 119.950 -0.023 0.000 2.413 103 F HA 0.300 4.842 4.527 0.024 0.000 0.359 103 F C -0.201 175.682 175.800 0.138 0.000 1.122 103 F CA -0.584 57.419 58.000 0.005 0.000 1.160 103 F CB 0.122 39.017 39.000 -0.174 0.000 1.146 103 F HN 0.427 nan 8.300 nan 0.000 0.514 104 I N 8.000 128.475 120.570 -0.158 0.000 2.371 104 I HA 0.308 4.492 4.170 0.023 0.000 0.290 104 I C -0.053 176.112 176.117 0.082 0.000 1.028 104 I CA -0.387 60.916 61.300 0.006 0.000 1.345 104 I CB 0.678 38.637 38.000 -0.068 0.000 1.407 104 I HN 0.465 nan 8.210 nan 0.000 0.501 105 I N 2.228 122.932 120.570 0.224 0.000 2.934 105 I HA 0.783 4.966 4.170 0.023 0.000 0.306 105 I C 0.287 176.502 176.117 0.163 0.000 1.110 105 I CA -0.998 60.453 61.300 0.252 0.000 1.019 105 I CB 1.840 40.054 38.000 0.356 0.000 1.227 105 I HN 0.516 nan 8.210 nan 0.000 0.434 106 G N 1.461 110.353 108.800 0.154 0.000 2.491 106 G HA2 0.359 4.332 3.960 0.023 0.000 0.242 106 G HA3 0.359 4.332 3.960 0.023 0.000 0.242 106 G C 0.905 175.849 174.900 0.073 0.000 1.266 106 G CA -0.061 45.103 45.100 0.107 0.000 0.844 106 G HN 1.083 nan 8.290 nan 0.000 0.571 107 G N 0.534 109.356 108.800 0.037 0.000 2.450 107 G HA2 -0.192 3.782 3.960 0.023 0.000 0.220 107 G HA3 -0.192 3.782 3.960 0.023 0.000 0.220 107 G C 1.201 176.072 174.900 -0.048 0.000 1.130 107 G CA 1.130 46.225 45.100 -0.008 0.000 0.760 107 G HN 0.555 nan 8.290 nan 0.000 0.557 108 D N -0.227 120.159 120.400 -0.023 0.000 2.310 108 D HA -0.039 4.615 4.640 0.023 0.000 0.212 108 D C 2.202 178.462 176.300 -0.067 0.000 0.965 108 D CA 0.638 54.612 54.000 -0.044 0.000 0.879 108 D CB -0.030 40.791 40.800 0.035 0.000 0.921 108 D HN 0.387 nan 8.370 nan 0.000 0.510 109 M N -0.174 119.451 119.600 0.041 0.000 2.435 109 M HA 0.002 4.496 4.480 0.023 0.000 0.265 109 M C 1.550 177.821 176.300 -0.049 0.000 1.104 109 M CA 0.722 56.121 55.300 0.165 0.000 1.140 109 M CB 0.079 32.857 32.600 0.296 0.000 1.372 109 M HN -0.228 nan 8.290 nan 0.000 0.456 110 V N 0.810 120.643 119.914 -0.135 0.000 2.453 110 V HA -0.293 3.840 4.120 0.023 0.000 0.252 110 V C 2.329 178.274 176.094 -0.249 0.000 1.068 110 V CA 2.244 64.422 62.300 -0.203 0.000 1.070 110 V CB -1.066 30.673 31.823 -0.140 0.000 0.664 110 V HN 0.633 nan 8.190 nan 0.000 0.461 111 E N -0.654 119.325 120.200 -0.368 0.000 2.204 111 E HA -0.198 4.166 4.350 0.023 0.000 0.195 111 E C 1.625 177.999 176.600 -0.376 0.000 0.990 111 E CA 1.284 57.401 56.400 -0.473 0.000 0.821 111 E CB -0.056 29.185 29.700 -0.764 0.000 0.750 111 E HN 0.837 nan 8.360 nan 0.000 0.477 112 Y N -0.461 119.839 120.300 0.000 0.000 2.458 112 Y HA 0.161 4.724 4.550 0.023 0.000 0.256 112 Y C 1.753 177.648 175.900 -0.008 0.000 1.159 112 Y CA -0.603 57.538 58.100 0.068 0.000 1.261 112 Y CB 0.369 38.943 38.460 0.189 0.000 1.119 112 Y HN -0.009 nan 8.280 nan 0.000 0.524 113 L N 0.823 121.945 121.223 -0.167 0.000 2.042 113 L HA -0.147 4.207 4.340 0.023 0.000 0.210 113 L C -0.614 176.168 176.870 -0.146 0.000 1.076 113 L CA 1.177 55.681 54.840 -0.560 0.000 0.749 113 L CB -1.466 40.198 42.059 -0.657 0.000 0.893 113 L HN 0.155 nan 8.230 nan 0.000 0.432 114 P HA -0.166 nan 4.420 nan 0.000 0.223 114 P C 1.076 178.484 177.300 0.180 0.000 1.144 114 P CA 1.321 64.547 63.100 0.210 0.000 0.783 114 P CB 0.017 31.809 31.700 0.153 0.000 0.771 115 K N -2.738 117.806 120.400 0.242 0.000 2.426 115 K HA 0.011 4.345 4.320 0.023 0.000 0.193 115 K C 0.133 176.970 176.600 0.394 0.000 1.028 115 K CA -0.108 56.349 56.287 0.285 0.000 1.047 115 K CB 0.018 32.681 32.500 0.273 0.000 0.821 115 K HN 0.100 nan 8.250 nan 0.000 0.513 116 W N 0.844 122.193 121.300 0.082 0.000 2.170 116 W HA 0.045 4.718 4.660 0.022 0.000 0.336 116 W C 0.441 177.032 176.519 0.121 0.000 1.283 116 W CA -1.358 56.050 57.345 0.105 0.000 1.224 116 W CB -0.370 29.131 29.460 0.067 0.000 1.132 116 W HN 0.008 nan 8.180 nan 0.000 0.571 117 Y N 4.665 125.118 120.300 0.256 0.000 2.805 117 Y HA -0.130 4.433 4.550 0.023 0.000 0.331 117 Y C 1.194 177.150 175.900 0.093 0.000 1.241 117 Y CA 0.665 58.856 58.100 0.152 0.000 1.546 117 Y CB -0.112 38.462 38.460 0.190 0.000 1.248 117 Y HN 0.602 nan 8.280 nan 0.000 0.559 118 N N 4.194 122.506 118.700 -0.647 0.000 2.721 118 N HA -0.278 4.476 4.740 0.023 0.000 0.249 118 N C 0.790 176.094 175.510 -0.344 0.000 1.072 118 N CA 1.016 53.616 53.050 -0.749 0.000 0.710 118 N CB -1.189 36.439 38.487 -1.432 0.000 0.993 118 N HN 0.836 nan 8.380 nan 0.000 0.547 119 I N 1.081 121.571 120.570 -0.133 0.000 2.264 119 I HA -0.264 3.920 4.170 0.023 0.000 0.248 119 I C 2.300 178.313 176.117 -0.173 0.000 1.111 119 I CA 2.090 63.337 61.300 -0.087 0.000 1.382 119 I CB -0.094 37.835 38.000 -0.118 0.000 1.060 119 I HN 0.353 nan 8.210 nan 0.000 0.418 120 E N 1.428 121.526 120.200 -0.170 0.000 2.031 120 E HA -0.221 4.143 4.350 0.023 0.000 0.193 120 E C 2.139 178.676 176.600 -0.105 0.000 0.994 120 E CA 1.602 57.922 56.400 -0.133 0.000 0.800 120 E CB -1.234 28.416 29.700 -0.083 0.000 0.752 120 E HN 0.512 nan 8.360 nan 0.000 0.447 121 A N 1.476 124.207 122.820 -0.149 0.000 1.972 121 A HA -0.073 4.261 4.320 0.023 0.000 0.219 121 A C 2.280 179.905 177.584 0.068 0.000 1.169 121 A CA 1.407 53.392 52.037 -0.086 0.000 0.635 121 A CB -0.640 18.201 19.000 -0.264 0.000 0.810 121 A HN 0.276 nan 8.150 nan 0.000 0.446 122 L N -0.348 120.914 121.223 0.066 0.000 2.131 122 L HA -0.041 4.313 4.340 0.023 0.000 0.210 122 L C 2.076 178.969 176.870 0.038 0.000 1.092 122 L CA 1.513 56.456 54.840 0.172 0.000 0.759 122 L CB -0.561 41.630 42.059 0.220 0.000 0.903 122 L HN 0.373 nan 8.230 nan 0.000 0.435 123 L N -0.538 120.692 121.223 0.012 0.000 2.265 123 L HA -0.176 4.178 4.340 0.023 0.000 0.215 123 L C 1.697 178.554 176.870 -0.022 0.000 1.117 123 L CA 0.889 55.726 54.840 -0.005 0.000 0.782 123 L CB -0.600 41.427 42.059 -0.053 0.000 0.914 123 L HN 0.286 nan 8.230 nan 0.000 0.441 124 D N -0.624 119.774 120.400 -0.003 0.000 2.323 124 D HA -0.009 4.645 4.640 0.023 0.000 0.209 124 D C 2.219 178.519 176.300 0.001 0.000 0.973 124 D CA 0.748 54.751 54.000 0.004 0.000 0.874 124 D CB 0.299 41.112 40.800 0.021 0.000 0.930 124 D HN 0.324 nan 8.370 nan 0.000 0.521 125 L N 0.082 121.301 121.223 -0.007 0.000 2.298 125 L HA 0.098 4.452 4.340 0.023 0.000 0.209 125 L C 0.935 177.778 176.870 -0.044 0.000 1.084 125 L CA 0.274 55.105 54.840 -0.014 0.000 0.816 125 L CB 0.262 42.302 42.059 -0.031 0.000 0.967 125 L HN -0.099 nan 8.230 nan 0.000 0.460 126 V N -4.882 114.945 119.914 -0.145 0.000 3.130 126 V HA 0.533 4.667 4.120 0.023 0.000 0.310 126 V C -0.468 175.450 176.094 -0.292 0.000 1.158 126 V CA -0.567 61.603 62.300 -0.217 0.000 1.029 126 V CB 1.807 33.412 31.823 -0.363 0.000 1.057 126 V HN -0.109 nan 8.190 nan 0.000 0.436 127 T N 3.112 117.480 114.554 -0.310 0.000 2.749 127 T HA 0.595 4.959 4.350 0.023 0.000 0.287 127 T C -0.528 174.057 174.700 -0.192 0.000 0.970 127 T CA 0.205 62.148 62.100 -0.262 0.000 0.980 127 T CB 0.278 68.907 68.868 -0.399 0.000 0.924 127 T HN 0.484 nan 8.240 nan 0.000 0.456 128 F N 2.343 122.304 119.950 0.019 0.000 2.484 128 F HA 0.359 4.900 4.527 0.022 0.000 0.360 128 F C 0.484 176.339 175.800 0.092 0.000 1.101 128 F CA -0.433 57.616 58.000 0.080 0.000 1.251 128 F CB 0.757 39.760 39.000 0.005 0.000 1.132 128 F HN 0.173 nan 8.300 nan 0.000 0.570 129 V N 3.156 123.263 119.914 0.322 0.000 2.378 129 V HA 0.551 4.684 4.120 0.023 0.000 0.288 129 V C 0.273 176.487 176.094 0.199 0.000 1.016 129 V CA -0.812 61.621 62.300 0.222 0.000 0.840 129 V CB 1.314 33.249 31.823 0.186 0.000 0.994 129 V HN 0.885 nan 8.190 nan 0.000 0.431 130 G N 3.278 112.168 108.800 0.149 0.000 2.348 130 G HA2 0.552 4.525 3.960 0.023 0.000 0.312 130 G HA3 0.552 4.525 3.960 0.023 0.000 0.312 130 G C -0.735 174.221 174.900 0.095 0.000 1.126 130 G CA -0.456 44.710 45.100 0.109 0.000 0.865 130 G HN 0.525 nan 8.290 nan 0.000 0.474 131 V N 1.868 121.835 119.914 0.089 0.000 2.385 131 V HA 0.568 4.701 4.120 0.023 0.000 0.269 131 V C 0.687 176.821 176.094 0.068 0.000 1.043 131 V CA -0.424 61.927 62.300 0.085 0.000 0.906 131 V CB 0.607 32.485 31.823 0.091 0.000 0.995 131 V HN 0.986 nan 8.190 nan 0.000 0.467 132 A N 5.842 128.708 122.820 0.077 0.000 2.325 132 A HA 0.752 5.086 4.320 0.023 0.000 0.333 132 A C 0.169 177.816 177.584 0.105 0.000 1.155 132 A CA -0.866 51.217 52.037 0.076 0.000 0.814 132 A CB 0.806 19.869 19.000 0.104 0.000 1.206 132 A HN 0.818 nan 8.150 nan 0.000 0.482 133 R N 1.082 121.645 120.500 0.105 0.000 2.679 133 R HA 0.231 4.585 4.340 0.023 0.000 0.268 133 R C -2.436 174.043 176.300 0.299 0.000 1.044 133 R CA -1.055 55.164 56.100 0.198 0.000 1.105 133 R CB -0.153 30.262 30.300 0.192 0.000 0.989 133 R HN 0.421 nan 8.270 nan 0.000 0.447 134 P HA -0.040 nan 4.420 nan 0.000 0.264 134 P C 0.483 177.814 177.300 0.053 0.000 1.193 134 P CA 0.977 64.145 63.100 0.113 0.000 0.763 134 P CB 0.642 32.384 31.700 0.069 0.000 0.810 135 G N 1.352 110.145 108.800 -0.011 0.000 2.175 135 G HA2 -0.251 3.722 3.960 0.023 0.000 0.244 135 G HA3 -0.251 3.722 3.960 0.023 0.000 0.244 135 G C -0.340 174.420 174.900 -0.234 0.000 0.982 135 G CA -0.382 44.629 45.100 -0.149 0.000 0.641 135 G HN 0.437 nan 8.290 nan 0.000 0.527 136 Y N 0.819 121.125 120.300 0.009 0.000 2.361 136 Y HA 0.633 5.197 4.550 0.022 0.000 0.332 136 Y C 0.806 176.709 175.900 0.005 0.000 1.101 136 Y CA -0.532 57.571 58.100 0.006 0.000 1.137 136 Y CB 1.307 39.771 38.460 0.007 0.000 1.207 136 Y HN -0.001 nan 8.280 nan 0.000 0.463 137 K N 3.434 123.936 120.400 0.170 0.000 2.206 137 K HA 0.496 4.830 4.320 0.023 0.000 0.264 137 K C -1.198 175.452 176.600 0.083 0.000 0.967 137 K CA -0.573 55.771 56.287 0.095 0.000 0.844 137 K CB 1.310 33.841 32.500 0.051 0.000 1.099 137 K HN 0.492 nan 8.250 nan 0.000 0.441 138 L N 3.780 125.033 121.223 0.050 0.000 2.331 138 L HA 0.299 4.652 4.340 0.023 0.000 0.278 138 L C 0.391 177.256 176.870 -0.010 0.000 1.106 138 L CA -0.557 54.291 54.840 0.012 0.000 0.824 138 L CB 0.431 42.494 42.059 0.006 0.000 1.142 138 L HN 0.349 nan 8.230 nan 0.000 0.443 139 R N 2.129 122.608 120.500 -0.035 0.000 2.229 139 R HA 0.544 4.898 4.340 0.023 0.000 0.328 139 R C -0.384 175.864 176.300 -0.087 0.000 1.009 139 R CA -0.282 55.786 56.100 -0.053 0.000 0.864 139 R CB 1.550 31.818 30.300 -0.053 0.000 1.085 139 R HN 0.621 nan 8.270 nan 0.000 0.453 140 T N 1.964 116.461 114.554 -0.096 0.000 3.087 140 T HA 0.283 4.647 4.350 0.023 0.000 0.351 140 T C -2.154 172.435 174.700 -0.186 0.000 1.520 140 T CA -0.998 61.014 62.100 -0.147 0.000 1.111 140 T CB 1.422 70.225 68.868 -0.109 0.000 1.353 140 T HN 0.279 nan 8.240 nan 0.000 0.481 141 P HA 0.162 nan 4.420 nan 0.000 0.222 141 P C -0.289 176.807 177.300 -0.341 0.000 1.153 141 P CA 0.737 63.598 63.100 -0.398 0.000 0.798 141 P CB -0.034 31.287 31.700 -0.632 0.000 0.796 142 Y N 0.626 120.882 120.300 -0.073 0.000 2.307 142 Y HA 0.325 4.888 4.550 0.023 0.000 0.324 142 Y C -1.610 174.273 175.900 -0.028 0.000 1.238 142 Y CA -3.018 55.049 58.100 -0.055 0.000 1.280 142 Y CB 0.028 38.432 38.460 -0.093 0.000 1.248 142 Y HN -0.156 nan 8.280 nan 0.000 0.508 143 P HA 0.152 nan 4.420 nan 0.000 0.273 143 P C -0.853 176.521 177.300 0.123 0.000 1.428 143 P CA 0.259 63.424 63.100 0.108 0.000 0.995 143 P CB -0.180 31.573 31.700 0.089 0.000 1.286 144 I N -0.164 120.472 120.570 0.110 0.000 2.797 144 I HA 0.608 4.792 4.170 0.023 0.000 0.307 144 I C -0.589 175.590 176.117 0.104 0.000 1.033 144 I CA -0.894 60.485 61.300 0.131 0.000 1.071 144 I CB 2.439 40.518 38.000 0.132 0.000 1.255 144 I HN -0.099 nan 8.210 nan 0.000 0.445 145 T N 2.509 117.137 114.554 0.122 0.000 2.882 145 T HA 0.380 4.744 4.350 0.023 0.000 0.287 145 T C -0.116 174.646 174.700 0.104 0.000 0.992 145 T CA -0.195 61.970 62.100 0.108 0.000 1.076 145 T CB 1.176 70.121 68.868 0.130 0.000 0.961 145 T HN 0.683 nan 8.240 nan 0.000 0.490 146 T N 2.615 117.219 114.554 0.084 0.000 2.797 146 T HA 0.554 4.918 4.350 0.023 0.000 0.279 146 T C -0.525 174.223 174.700 0.079 0.000 0.991 146 T CA -0.521 61.627 62.100 0.079 0.000 0.979 146 T CB 1.074 69.982 68.868 0.067 0.000 0.943 146 T HN 0.326 nan 8.240 nan 0.000 0.444 147 V N 3.666 123.632 119.914 0.086 0.000 2.487 147 V HA 0.343 4.477 4.120 0.023 0.000 0.298 147 V C 0.008 176.155 176.094 0.088 0.000 1.028 147 V CA -0.961 61.390 62.300 0.085 0.000 0.860 147 V CB 1.784 33.662 31.823 0.092 0.000 0.991 147 V HN 0.848 nan 8.190 nan 0.000 0.427 148 E N 5.360 125.610 120.200 0.083 0.000 2.229 148 E HA 0.572 4.936 4.350 0.023 0.000 0.283 148 E C -0.990 175.665 176.600 0.092 0.000 1.030 148 E CA -0.116 56.337 56.400 0.089 0.000 0.836 148 E CB 1.422 31.169 29.700 0.078 0.000 1.068 148 E HN 0.509 nan 8.360 nan 0.000 0.401 149 I N 4.158 124.788 120.570 0.100 0.000 2.607 149 I HA 0.257 4.440 4.170 0.023 0.000 0.290 149 I C -2.449 173.729 176.117 0.102 0.000 1.129 149 I CA -2.740 58.623 61.300 0.105 0.000 1.042 149 I CB 2.151 40.225 38.000 0.123 0.000 1.242 149 I HN 0.219 nan 8.210 nan 0.000 0.421 150 P HA -0.010 nan 4.420 nan 0.000 0.265 150 P C -0.440 176.920 177.300 0.100 0.000 1.193 150 P CA 0.003 63.146 63.100 0.072 0.000 0.765 150 P CB 0.494 32.211 31.700 0.029 0.000 0.823 151 E N 2.337 122.595 120.200 0.097 0.000 2.376 151 E HA 0.072 4.436 4.350 0.023 0.000 0.266 151 E C -1.149 175.569 176.600 0.197 0.000 1.009 151 E CA -0.104 56.371 56.400 0.125 0.000 0.902 151 E CB 0.107 29.860 29.700 0.088 0.000 0.972 151 E HN 0.207 nan 8.360 nan 0.000 0.439 152 F N 4.335 124.302 119.950 0.028 0.000 2.552 152 F HA 0.422 4.962 4.527 0.022 0.000 0.369 152 F C -0.142 175.651 175.800 -0.011 0.000 1.112 152 F CA -1.590 56.421 58.000 0.019 0.000 1.129 152 F CB 0.752 39.780 39.000 0.048 0.000 1.360 152 F HN 0.528 nan 8.300 nan 0.000 0.473 153 A N 4.709 127.641 122.820 0.187 0.000 2.604 153 A HA 0.352 4.685 4.320 0.023 0.000 0.248 153 A C 0.132 177.620 177.584 -0.160 0.000 1.466 153 A CA 0.202 52.239 52.037 -0.000 0.000 1.222 153 A CB -0.963 18.056 19.000 0.031 0.000 0.945 153 A HN 0.436 nan 8.150 nan 0.000 0.600 154 V N 0.847 120.503 119.914 -0.430 0.000 2.644 154 V HA 0.753 4.887 4.120 0.023 0.000 0.295 154 V C 0.100 175.776 176.094 -0.697 0.000 1.053 154 V CA 0.387 62.313 62.300 -0.624 0.000 0.987 154 V CB 1.758 32.987 31.823 -0.990 0.000 1.006 154 V HN 0.843 nan 8.190 nan 0.000 0.472 155 S N 3.072 118.426 115.700 -0.577 0.000 2.579 155 S HA 0.428 4.912 4.470 0.023 0.000 0.272 155 S C 0.606 175.095 174.600 -0.186 0.000 1.141 155 S CA 0.021 58.008 58.200 -0.354 0.000 0.843 155 S CB 1.467 64.579 63.200 -0.147 0.000 1.122 155 S HN 0.751 nan 8.310 nan 0.000 0.468 156 S N 1.693 117.436 115.700 0.071 0.000 2.365 156 S HA -0.170 4.314 4.470 0.023 0.000 0.225 156 S C 2.267 176.834 174.600 -0.054 0.000 1.039 156 S CA 2.134 60.381 58.200 0.078 0.000 1.033 156 S CB -0.832 62.421 63.200 0.089 0.000 0.887 156 S HN 1.043 nan 8.310 nan 0.000 0.447 157 S N 1.963 117.629 115.700 -0.056 0.000 2.382 157 S HA -0.080 4.403 4.470 0.023 0.000 0.228 157 S C 1.881 176.432 174.600 -0.082 0.000 1.027 157 S CA 1.175 59.333 58.200 -0.071 0.000 0.991 157 S CB -0.698 62.474 63.200 -0.047 0.000 0.823 157 S HN 0.352 nan 8.310 nan 0.000 0.469 158 L N 1.402 122.570 121.223 -0.091 0.000 2.042 158 L HA 0.075 4.428 4.340 0.023 0.000 0.210 158 L C 2.264 179.074 176.870 -0.100 0.000 1.076 158 L CA 1.617 56.400 54.840 -0.095 0.000 0.749 158 L CB -0.687 41.301 42.059 -0.118 0.000 0.893 158 L HN 0.377 nan 8.230 nan 0.000 0.432 159 L N -0.992 120.167 121.223 -0.107 0.000 2.093 159 L HA -0.138 4.215 4.340 0.023 0.000 0.208 159 L C 2.810 179.659 176.870 -0.036 0.000 1.085 159 L CA 1.080 55.876 54.840 -0.072 0.000 0.755 159 L CB -0.493 41.568 42.059 0.004 0.000 0.904 159 L HN 0.244 nan 8.230 nan 0.000 0.435 160 R N 0.073 120.468 120.500 -0.175 0.000 2.070 160 R HA -0.185 4.169 4.340 0.023 0.000 0.233 160 R C 2.155 178.437 176.300 -0.031 0.000 1.137 160 R CA 1.547 57.494 56.100 -0.255 0.000 0.945 160 R CB -0.416 29.690 30.300 -0.323 0.000 0.845 160 R HN 0.396 nan 8.270 nan 0.000 0.430 161 E N 0.368 120.545 120.200 -0.038 0.000 2.068 161 E HA -0.277 4.087 4.350 0.023 0.000 0.207 161 E C 2.179 178.780 176.600 0.002 0.000 1.032 161 E CA 1.655 58.049 56.400 -0.009 0.000 0.839 161 E CB -0.100 29.583 29.700 -0.028 0.000 0.758 161 E HN 0.273 nan 8.360 nan 0.000 0.457 162 R N -0.494 119.981 120.500 -0.041 0.000 2.083 162 R HA -0.172 4.182 4.340 0.023 0.000 0.237 162 R C 2.349 178.603 176.300 -0.077 0.000 1.137 162 R CA 1.623 57.669 56.100 -0.090 0.000 0.951 162 R CB -0.458 29.733 30.300 -0.182 0.000 0.851 162 R HN 0.338 nan 8.270 nan 0.000 0.434 163 Y N 0.805 121.114 120.300 0.016 0.000 2.207 163 Y HA -0.255 4.308 4.550 0.021 0.000 0.287 163 Y C 2.588 178.533 175.900 0.075 0.000 1.156 163 Y CA 1.404 59.546 58.100 0.070 0.000 1.182 163 Y CB -0.044 38.507 38.460 0.151 0.000 0.979 163 Y HN 0.032 nan 8.280 nan 0.000 0.521 164 K N 0.755 121.284 120.400 0.216 0.000 2.097 164 K HA -0.193 4.141 4.320 0.023 0.000 0.206 164 K C 1.018 177.671 176.600 0.087 0.000 1.049 164 K CA 1.701 58.073 56.287 0.142 0.000 0.933 164 K CB -0.077 32.488 32.500 0.108 0.000 0.717 164 K HN 0.396 nan 8.250 nan 0.000 0.442 165 E N 0.691 120.924 120.200 0.055 0.000 2.445 165 E HA -0.002 4.362 4.350 0.023 0.000 0.189 165 E C -0.750 175.864 176.600 0.024 0.000 1.069 165 E CA -0.039 56.379 56.400 0.029 0.000 0.871 165 E CB 0.206 29.911 29.700 0.008 0.000 0.991 165 E HN 0.158 nan 8.360 nan 0.000 0.481 166 K N 1.516 121.944 120.400 0.046 0.000 3.540 166 K HA -0.248 4.086 4.320 0.023 0.000 0.274 166 K C -0.233 176.363 176.600 -0.007 0.000 0.890 166 K CA 0.584 56.896 56.287 0.041 0.000 0.701 166 K CB -1.079 31.453 32.500 0.053 0.000 1.523 166 K HN 0.096 nan 8.250 nan 0.000 0.450 167 K N 0.661 121.028 120.400 -0.056 0.000 2.156 167 K HA 0.258 4.592 4.320 0.023 0.000 0.250 167 K C 0.003 176.523 176.600 -0.133 0.000 0.955 167 K CA -0.558 55.685 56.287 -0.074 0.000 0.855 167 K CB 1.552 34.011 32.500 -0.068 0.000 1.101 167 K HN 0.085 nan 8.250 nan 0.000 0.434 168 T N 0.927 115.429 114.554 -0.087 0.000 2.946 168 T HA 0.013 4.377 4.350 0.023 0.000 0.311 168 T C 0.242 174.859 174.700 -0.139 0.000 1.063 168 T CA -0.056 61.990 62.100 -0.090 0.000 1.139 168 T CB -0.021 68.829 68.868 -0.030 0.000 0.994 168 T HN 0.674 nan 8.240 nan 0.000 0.547 169 C N 4.669 123.877 119.300 -0.154 0.000 3.240 169 C HA 0.404 4.878 4.460 0.023 0.000 0.271 169 C C 0.738 175.723 174.990 -0.009 0.000 1.534 169 C CA -0.709 58.230 59.018 -0.132 0.000 1.796 169 C CB -1.146 26.417 27.740 -0.295 0.000 2.892 169 C HN 0.885 nan 8.230 nan 0.000 0.566 170 K N 0.609 120.989 120.400 -0.034 0.000 2.484 170 K HA 0.083 4.416 4.320 0.023 0.000 0.280 170 K C 0.065 176.672 176.600 0.012 0.000 1.013 170 K CA 0.783 56.981 56.287 -0.148 0.000 1.029 170 K CB 0.090 32.397 32.500 -0.321 0.000 0.902 170 K HN 0.567 nan 8.250 nan 0.000 0.481 171 Y N 0.408 120.821 120.300 0.189 0.000 4.884 171 Y HA -0.347 4.209 4.550 0.010 0.000 0.276 171 Y C 0.795 176.927 175.900 0.388 0.000 0.915 171 Y CA 0.605 58.834 58.100 0.215 0.000 1.768 171 Y CB -1.467 37.064 38.460 0.119 0.000 1.172 171 Y HN 0.531 nan 8.280 nan 0.000 0.470 172 L N 0.272 121.766 121.223 0.452 0.000 2.298 172 L HA 0.176 4.530 4.340 0.023 0.000 0.209 172 L C 0.835 177.931 176.870 0.377 0.000 1.084 172 L CA 0.948 56.004 54.840 0.359 0.000 0.816 172 L CB 0.165 42.292 42.059 0.115 0.000 0.967 172 L HN 0.263 nan 8.230 nan 0.000 0.460 173 L N -4.585 116.828 121.223 0.317 0.000 2.409 173 L HA 0.675 5.028 4.340 0.023 0.000 0.255 173 L C -2.877 173.899 176.870 -0.158 0.000 1.027 173 L CA -2.243 52.589 54.840 -0.014 0.000 0.834 173 L CB 1.324 43.432 42.059 0.082 0.000 1.426 173 L HN -0.339 nan 8.230 nan 0.000 0.411 174 P HA 0.088 nan 4.420 nan 0.000 0.265 174 P C 0.161 177.476 177.300 0.025 0.000 1.193 174 P CA 0.179 63.129 63.100 -0.250 0.000 0.765 174 P CB 0.672 32.205 31.700 -0.279 0.000 0.823 175 E N 2.185 122.459 120.200 0.124 0.000 2.136 175 E HA -0.300 4.063 4.350 0.023 0.000 0.202 175 E C 1.448 178.093 176.600 0.076 0.000 1.019 175 E CA 1.785 58.245 56.400 0.101 0.000 0.819 175 E CB -0.076 29.683 29.700 0.098 0.000 0.739 175 E HN 0.445 nan 8.360 nan 0.000 0.458 176 K N -0.128 120.305 120.400 0.055 0.000 2.057 176 K HA -0.124 4.210 4.320 0.023 0.000 0.207 176 K C 2.085 178.721 176.600 0.061 0.000 1.049 176 K CA 1.142 57.458 56.287 0.047 0.000 0.931 176 K CB -0.010 32.502 32.500 0.020 0.000 0.714 176 K HN -0.013 nan 8.250 nan 0.000 0.440 177 V N 1.699 121.632 119.914 0.030 0.000 2.407 177 V HA -0.268 3.866 4.120 0.023 0.000 0.248 177 V C 2.178 178.343 176.094 0.118 0.000 1.055 177 V CA 1.655 63.980 62.300 0.042 0.000 1.049 177 V CB -0.469 31.348 31.823 -0.011 0.000 0.662 177 V HN 0.362 nan 8.190 nan 0.000 0.455 178 Q N -0.578 119.301 119.800 0.132 0.000 2.050 178 Q HA -0.180 4.174 4.340 0.023 0.000 0.202 178 Q C 2.407 178.482 176.000 0.125 0.000 0.980 178 Q CA 1.863 57.777 55.803 0.184 0.000 0.840 178 Q CB -0.401 28.457 28.738 0.200 0.000 0.898 178 Q HN 0.520 nan 8.270 nan 0.000 0.424 179 V N 0.291 120.267 119.914 0.103 0.000 2.287 179 V HA -0.299 3.835 4.120 0.023 0.000 0.248 179 V C 1.969 178.095 176.094 0.053 0.000 1.053 179 V CA 2.048 64.389 62.300 0.069 0.000 1.027 179 V CB -0.663 31.197 31.823 0.061 0.000 0.646 179 V HN 0.397 nan 8.190 nan 0.000 0.447 180 Y N 0.339 120.619 120.300 -0.033 0.000 2.128 180 Y HA -0.275 4.288 4.550 0.021 0.000 0.284 180 Y C 2.266 178.106 175.900 -0.099 0.000 1.154 180 Y CA 2.017 60.081 58.100 -0.060 0.000 1.149 180 Y CB -0.172 38.252 38.460 -0.059 0.000 0.976 180 Y HN 0.190 nan 8.280 nan 0.000 0.505 181 I N 0.074 120.688 120.570 0.073 0.000 2.179 181 I HA -0.305 3.879 4.170 0.023 0.000 0.242 181 I C 2.171 178.168 176.117 -0.201 0.000 1.088 181 I CA 1.927 63.151 61.300 -0.127 0.000 1.357 181 I CB -0.357 37.473 38.000 -0.283 0.000 1.051 181 I HN 0.313 nan 8.210 nan 0.000 0.409 182 E N 0.477 120.612 120.200 -0.108 0.000 2.046 182 E HA -0.134 4.230 4.350 0.023 0.000 0.190 182 E C 2.261 178.804 176.600 -0.096 0.000 0.982 182 E CA 0.769 57.132 56.400 -0.062 0.000 0.800 182 E CB -0.048 29.666 29.700 0.024 0.000 0.756 182 E HN 0.355 nan 8.360 nan 0.000 0.449 183 R N 0.475 120.906 120.500 -0.115 0.000 2.241 183 R HA -0.057 4.297 4.340 0.023 0.000 0.224 183 R C 0.906 177.081 176.300 -0.209 0.000 1.101 183 R CA 1.123 57.140 56.100 -0.138 0.000 0.995 183 R CB -0.178 30.045 30.300 -0.128 0.000 0.870 183 R HN 0.189 nan 8.270 nan 0.000 0.463 184 N N -1.208 117.319 118.700 -0.289 0.000 2.171 184 N HA 0.097 4.851 4.740 0.023 0.000 0.212 184 N C 0.227 175.586 175.510 -0.252 0.000 1.184 184 N CA 0.318 53.165 53.050 -0.339 0.000 0.888 184 N CB 1.652 39.766 38.487 -0.621 0.000 1.038 184 N HN 0.192 nan 8.380 nan 0.000 0.517 185 G N 1.508 110.184 108.800 -0.206 0.000 2.221 185 G HA2 -0.280 3.693 3.960 0.023 0.000 0.265 185 G HA3 -0.280 3.693 3.960 0.023 0.000 0.265 185 G C -0.073 174.702 174.900 -0.208 0.000 1.041 185 G CA 0.023 45.028 45.100 -0.159 0.000 0.807 185 G HN 0.190 nan 8.290 nan 0.000 0.502 186 L N -1.124 119.899 121.223 -0.333 0.000 2.452 186 L HA 0.322 4.676 4.340 0.023 0.000 0.267 186 L C 1.527 178.127 176.870 -0.450 0.000 1.188 186 L CA -0.405 54.089 54.840 -0.578 0.000 0.821 186 L CB 0.181 41.657 42.059 -0.971 0.000 1.102 186 L HN 0.411 nan 8.230 nan 0.000 0.470 187 Y N -0.718 119.556 120.300 -0.043 0.000 4.177 187 Y HA -0.233 4.330 4.550 0.022 0.000 0.227 187 Y C 0.569 176.492 175.900 0.038 0.000 1.154 187 Y CA 0.098 58.202 58.100 0.006 0.000 1.887 187 Y CB -2.474 36.001 38.460 0.025 0.000 1.594 187 Y HN 0.551 nan 8.280 nan 0.000 0.668 188 E N 0.000 120.257 120.200 0.094 0.000 2.725 188 E HA 0.000 4.364 4.350 0.023 0.000 0.291 188 E CA 0.000 56.450 56.400 0.083 0.000 0.976 188 E CB 0.000 29.721 29.700 0.036 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440