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 1ulf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA 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 0.000 176.086 176.300 -0.357 0.000 1.140 1 M CA 0.000 55.141 55.300 -0.266 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.189 0.000 1.302 2 L N 5.785 126.756 121.223 -0.420 0.000 2.312 2 L HA 0.781 5.117 4.340 -0.005 0.000 0.281 2 L C -1.908 174.630 176.870 -0.555 0.000 1.070 2 L CA 0.308 54.925 54.840 -0.373 0.000 0.805 2 L CB 0.664 42.557 42.059 -0.276 0.000 1.174 2 L HN 0.712 nan 8.230 nan 0.000 0.434 3 Y N 2.563 122.716 120.300 -0.245 0.000 2.553 3 Y HA 0.475 5.022 4.550 -0.006 0.000 0.347 3 Y C -0.798 174.894 175.900 -0.347 0.000 1.019 3 Y CA -0.644 57.338 58.100 -0.198 0.000 1.032 3 Y CB 1.759 40.163 38.460 -0.092 0.000 1.284 3 Y HN 0.562 nan 8.280 nan 0.000 0.466 4 H N 2.134 121.316 119.070 0.186 0.000 2.718 4 H HA 0.367 4.920 4.556 -0.005 0.000 0.295 4 H C -1.284 174.092 175.328 0.080 0.000 1.051 4 H CA -0.636 55.438 56.048 0.043 0.000 1.260 4 H CB 1.130 30.908 29.762 0.027 0.000 1.403 4 H HN 0.333 nan 8.280 nan 0.000 0.488 5 L N 4.736 126.019 121.223 0.100 0.000 2.268 5 L HA 0.345 4.682 4.340 -0.005 0.000 0.289 5 L C -1.303 175.700 176.870 0.222 0.000 1.064 5 L CA -0.217 54.734 54.840 0.185 0.000 0.824 5 L CB -0.649 41.484 42.059 0.123 0.000 1.202 5 L HN 0.341 nan 8.230 nan 0.000 0.433 6 F N 3.746 123.841 119.950 0.242 0.000 2.382 6 F HA 0.291 4.815 4.527 -0.005 0.000 0.331 6 F C 0.687 176.552 175.800 0.109 0.000 1.121 6 F CA -0.114 58.005 58.000 0.198 0.000 1.183 6 F CB 0.990 40.039 39.000 0.082 0.000 1.207 6 F HN 0.236 nan 8.300 nan 0.000 0.555 7 V N 4.533 124.433 119.914 -0.023 0.000 2.673 7 V HA 0.003 4.119 4.120 -0.005 0.000 0.303 7 V C 0.319 176.215 176.094 -0.330 0.000 1.046 7 V CA -0.129 61.727 62.300 -0.740 0.000 1.126 7 V CB 0.008 31.417 31.823 -0.689 0.000 0.934 7 V HN 0.906 nan 8.190 nan 0.000 0.487 8 N N 3.854 122.326 118.700 -0.381 0.000 2.782 8 N HA -0.161 4.575 4.740 -0.005 0.000 0.251 8 N C -0.133 175.333 175.510 -0.073 0.000 1.101 8 N CA 1.308 54.249 53.050 -0.182 0.000 0.764 8 N CB -1.320 37.076 38.487 -0.152 0.000 1.122 8 N HN 0.845 nan 8.380 nan 0.000 0.561 9 N N 0.099 118.790 118.700 -0.015 0.000 3.343 9 N HA 0.487 5.224 4.740 -0.005 0.000 0.330 9 N C -0.367 175.186 175.510 0.072 0.000 1.560 9 N CA -0.340 52.737 53.050 0.045 0.000 0.752 9 N CB 1.422 39.971 38.487 0.104 0.000 1.863 9 N HN 0.270 nan 8.380 nan 0.000 0.636 10 Q N -1.108 118.735 119.800 0.072 0.000 2.648 10 Q HA 0.678 5.014 4.340 -0.005 0.000 0.300 10 Q C -1.532 174.490 176.000 0.037 0.000 0.954 10 Q CA -0.980 54.846 55.803 0.038 0.000 0.757 10 Q CB 1.853 30.588 28.738 -0.004 0.000 1.482 10 Q HN 0.308 nan 8.270 nan 0.000 0.437 11 V N -2.120 117.769 119.914 -0.041 0.000 2.638 11 V HA 0.622 4.739 4.120 -0.005 0.000 0.306 11 V C -0.856 175.153 176.094 -0.142 0.000 1.052 11 V CA -0.888 61.373 62.300 -0.065 0.000 0.885 11 V CB 1.587 33.325 31.823 -0.142 0.000 0.999 11 V HN 0.842 nan 8.190 nan 0.000 0.424 12 K N 4.597 124.963 120.400 -0.056 0.000 2.285 12 K HA 0.547 4.863 4.320 -0.005 0.000 0.286 12 K C -0.530 176.040 176.600 -0.050 0.000 1.072 12 K CA -0.599 55.665 56.287 -0.039 0.000 0.913 12 K CB 0.676 33.190 32.500 0.023 0.000 1.067 12 K HN 0.824 nan 8.250 nan 0.000 0.479 13 L N 4.215 125.372 121.223 -0.110 0.000 2.453 13 L HA 0.011 4.347 4.340 -0.005 0.000 0.272 13 L C 1.479 178.429 176.870 0.133 0.000 1.182 13 L CA -0.357 54.450 54.840 -0.056 0.000 0.858 13 L CB 0.699 42.734 42.059 -0.040 0.000 1.120 13 L HN 0.714 nan 8.230 nan 0.000 0.474 14 Q N 2.097 122.058 119.800 0.268 0.000 2.170 14 Q HA -0.040 4.297 4.340 -0.005 0.000 0.203 14 Q C -0.268 175.812 176.000 0.133 0.000 0.976 14 Q CA 1.511 57.423 55.803 0.182 0.000 0.858 14 Q CB 0.172 29.011 28.738 0.168 0.000 0.907 14 Q HN 0.686 nan 8.270 nan 0.000 0.433 15 N N -0.069 118.722 118.700 0.151 0.000 2.265 15 N HA 0.209 4.946 4.740 -0.005 0.000 0.300 15 N C -1.683 173.911 175.510 0.140 0.000 1.148 15 N CA -0.858 52.265 53.050 0.121 0.000 0.772 15 N CB 1.440 39.992 38.487 0.109 0.000 1.434 15 N HN -0.086 nan 8.380 nan 0.000 0.481 16 D N 0.783 121.255 120.400 0.120 0.000 2.443 16 D HA -0.003 4.634 4.640 -0.005 0.000 0.239 16 D C -0.708 175.711 176.300 0.198 0.000 1.136 16 D CA 0.409 54.500 54.000 0.152 0.000 0.879 16 D CB 0.450 41.320 40.800 0.116 0.000 1.195 16 D HN 0.270 nan 8.370 nan 0.000 0.443 17 F N 3.050 123.075 119.950 0.125 0.000 2.434 17 F HA 0.139 4.663 4.527 -0.005 0.000 0.358 17 F C 0.792 176.684 175.800 0.153 0.000 1.136 17 F CA -0.217 57.882 58.000 0.165 0.000 1.157 17 F CB 0.012 39.173 39.000 0.268 0.000 1.167 17 F HN 0.204 nan 8.300 nan 0.000 0.539 18 K N 5.480 125.762 120.400 -0.196 0.000 2.197 18 K HA 0.698 5.015 4.320 -0.005 0.000 0.247 18 K C -3.117 173.323 176.600 -0.266 0.000 1.077 18 K CA -2.464 53.740 56.287 -0.138 0.000 0.882 18 K CB 0.882 33.350 32.500 -0.053 0.000 1.396 18 K HN 0.091 nan 8.250 nan 0.000 0.482 19 P HA -0.053 nan 4.420 nan 0.000 0.262 19 P C -0.616 176.574 177.300 -0.185 0.000 1.182 19 P CA 0.855 63.846 63.100 -0.182 0.000 0.761 19 P CB 0.317 31.952 31.700 -0.108 0.000 0.795 20 E N -0.871 119.200 120.200 -0.215 0.000 4.287 20 E HA -0.126 4.221 4.350 -0.005 0.000 0.324 20 E C 0.061 176.529 176.600 -0.220 0.000 0.615 20 E CA 0.803 57.100 56.400 -0.172 0.000 1.912 20 E CB -1.898 27.743 29.700 -0.099 0.000 1.832 20 E HN 0.446 nan 8.360 nan 0.000 0.494 21 S N 0.824 116.307 115.700 -0.361 0.000 2.563 21 S HA 0.290 4.756 4.470 -0.005 0.000 0.284 21 S C 0.343 174.746 174.600 -0.327 0.000 1.331 21 S CA 0.234 58.159 58.200 -0.458 0.000 1.047 21 S CB 1.241 63.807 63.200 -1.056 0.000 0.859 21 S HN 0.160 nan 8.310 nan 0.000 0.514 22 V N 1.715 121.670 119.914 0.068 0.000 2.638 22 V HA 0.726 4.843 4.120 -0.005 0.000 0.306 22 V C -0.278 176.131 176.094 0.524 0.000 1.052 22 V CA -0.809 61.654 62.300 0.272 0.000 0.885 22 V CB 1.694 33.595 31.823 0.130 0.000 0.999 22 V HN 0.944 nan 8.190 nan 0.000 0.424 23 A N 3.580 126.688 122.820 0.480 0.000 2.311 23 A HA 0.889 5.206 4.320 -0.005 0.000 0.306 23 A C -0.059 177.595 177.584 0.117 0.000 1.189 23 A CA -0.302 51.900 52.037 0.275 0.000 0.791 23 A CB 1.183 20.232 19.000 0.082 0.000 1.172 23 A HN 1.353 nan 8.150 nan 0.000 0.481 24 A N 3.780 126.657 122.820 0.095 0.000 2.273 24 A HA 0.664 4.981 4.320 -0.005 0.000 0.320 24 A C -0.342 177.200 177.584 -0.071 0.000 1.358 24 A CA -0.288 51.756 52.037 0.011 0.000 0.910 24 A CB -0.157 18.880 19.000 0.061 0.000 1.159 24 A HN 0.742 nan 8.150 nan 0.000 0.526 25 I N 2.831 123.304 120.570 -0.161 0.000 2.331 25 I HA 0.410 4.577 4.170 -0.005 0.000 0.292 25 I C 0.246 176.206 176.117 -0.261 0.000 0.998 25 I CA -0.229 60.913 61.300 -0.262 0.000 1.267 25 I CB 1.210 38.925 38.000 -0.476 0.000 1.386 25 I HN 0.637 nan 8.210 nan 0.000 0.476 26 R N 3.871 124.236 120.500 -0.225 0.000 2.628 26 R HA 0.487 4.824 4.340 -0.005 0.000 0.288 26 R C -0.960 175.222 176.300 -0.197 0.000 0.980 26 R CA -0.662 55.316 56.100 -0.204 0.000 0.891 26 R CB 2.460 32.687 30.300 -0.121 0.000 1.188 26 R HN 0.596 nan 8.270 nan 0.000 0.450 27 S N 0.238 115.799 115.700 -0.232 0.000 2.565 27 S HA 0.160 4.626 4.470 -0.005 0.000 0.290 27 S C 0.876 175.460 174.600 -0.027 0.000 1.150 27 S CA -0.625 57.497 58.200 -0.130 0.000 1.058 27 S CB 1.285 64.372 63.200 -0.188 0.000 1.032 27 S HN 0.673 nan 8.310 nan 0.000 0.510 28 S N 2.588 118.303 115.700 0.025 0.000 2.631 28 S HA 0.591 5.058 4.470 -0.005 0.000 0.217 28 S C 0.381 175.028 174.600 0.079 0.000 0.958 28 S CA 0.035 58.260 58.200 0.041 0.000 0.920 28 S CB -0.328 62.893 63.200 0.035 0.000 0.776 28 S HN 1.125 nan 8.310 nan 0.000 0.517 29 A N 0.599 123.496 122.820 0.127 0.000 2.586 29 A HA 0.727 5.044 4.320 -0.005 0.000 0.290 29 A C -1.974 175.804 177.584 0.325 0.000 1.086 29 A CA -0.773 51.373 52.037 0.182 0.000 0.665 29 A CB 0.760 19.840 19.000 0.133 0.000 1.279 29 A HN 0.512 nan 8.150 nan 0.000 0.423 30 F N 1.890 121.919 119.950 0.132 0.000 2.828 30 F HA 0.426 4.950 4.527 -0.005 0.000 0.355 30 F C -0.967 174.885 175.800 0.088 0.000 1.200 30 F CA -0.930 57.165 58.000 0.158 0.000 1.062 30 F CB 1.402 40.494 39.000 0.153 0.000 1.351 30 F HN 0.473 nan 8.300 nan 0.000 0.504 31 N N 4.399 122.870 118.700 -0.382 0.000 2.482 31 N HA 0.034 4.771 4.740 -0.005 0.000 0.242 31 N C 1.203 176.345 175.510 -0.613 0.000 1.100 31 N CA 0.494 53.334 53.050 -0.350 0.000 0.946 31 N CB 1.445 39.797 38.487 -0.226 0.000 1.227 31 N HN 0.725 nan 8.380 nan 0.000 0.508 32 S N 2.389 117.797 115.700 -0.486 0.000 2.402 32 S HA -0.188 4.279 4.470 -0.005 0.000 0.233 32 S C 1.077 175.541 174.600 -0.227 0.000 1.030 32 S CA 1.033 59.021 58.200 -0.353 0.000 1.003 32 S CB -0.085 63.109 63.200 -0.009 0.000 0.813 32 S HN 0.463 nan 8.310 nan 0.000 0.477 33 K N 1.943 122.232 120.400 -0.185 0.000 2.500 33 K HA 0.274 4.591 4.320 -0.005 0.000 0.206 33 K C 0.902 177.397 176.600 -0.176 0.000 1.034 33 K CA 0.031 56.235 56.287 -0.138 0.000 1.179 33 K CB 0.233 32.679 32.500 -0.089 0.000 0.884 33 K HN 0.466 nan 8.250 nan 0.000 0.493 34 G N 0.173 108.819 108.800 -0.257 0.000 2.599 34 G HA2 0.373 4.330 3.960 -0.005 0.000 0.264 34 G HA3 0.373 4.330 3.960 -0.005 0.000 0.264 34 G C 0.221 174.969 174.900 -0.254 0.000 1.200 34 G CA -0.445 44.496 45.100 -0.264 0.000 0.896 34 G HN 0.227 nan 8.290 nan 0.000 0.536 35 G N -1.346 107.312 108.800 -0.236 0.000 2.736 35 G HA2 0.486 4.442 3.960 -0.005 0.000 0.229 35 G HA3 0.486 4.442 3.960 -0.005 0.000 0.229 35 G C 0.004 174.748 174.900 -0.260 0.000 1.380 35 G CA -0.337 44.630 45.100 -0.223 0.000 1.040 35 G HN 0.659 nan 8.290 nan 0.000 0.568 36 T N 1.021 115.443 114.554 -0.220 0.000 2.908 36 T HA 0.399 4.745 4.350 -0.005 0.000 0.301 36 T C -0.134 174.437 174.700 -0.214 0.000 1.019 36 T CA 0.712 62.681 62.100 -0.218 0.000 1.152 36 T CB 0.306 69.076 68.868 -0.164 0.000 0.966 36 T HN 0.385 nan 8.240 nan 0.000 0.540 37 T N 3.551 117.970 114.554 -0.225 0.000 2.841 37 T HA 0.538 4.885 4.350 -0.005 0.000 0.285 37 T C -0.452 174.163 174.700 -0.142 0.000 0.991 37 T CA -0.566 61.415 62.100 -0.199 0.000 0.966 37 T CB 1.382 70.085 68.868 -0.275 0.000 0.962 37 T HN 0.320 nan 8.240 nan 0.000 0.438 38 V N 3.587 123.394 119.914 -0.179 0.000 2.715 38 V HA 0.678 4.795 4.120 -0.005 0.000 0.310 38 V C -1.162 174.745 176.094 -0.312 0.000 1.054 38 V CA -0.827 61.372 62.300 -0.170 0.000 0.928 38 V CB 1.713 33.491 31.823 -0.076 0.000 1.007 38 V HN 0.837 nan 8.190 nan 0.000 0.437 39 F N 2.783 122.750 119.950 0.028 0.000 2.539 39 F HA 0.577 5.101 4.527 -0.005 0.000 0.318 39 F C 0.147 175.980 175.800 0.055 0.000 1.135 39 F CA -0.591 57.432 58.000 0.038 0.000 0.915 39 F CB 2.028 41.042 39.000 0.023 0.000 1.176 39 F HN 0.375 nan 8.300 nan 0.000 0.440 40 N N 2.549 121.358 118.700 0.181 0.000 2.269 40 N HA 0.453 5.189 4.740 -0.005 0.000 0.304 40 N C -1.568 173.966 175.510 0.040 0.000 1.072 40 N CA -0.580 52.597 53.050 0.211 0.000 0.802 40 N CB 1.962 40.581 38.487 0.220 0.000 1.348 40 N HN 0.261 nan 8.380 nan 0.000 0.484 41 F N 1.527 121.471 119.950 -0.010 0.000 2.388 41 F HA 0.474 4.998 4.527 -0.005 0.000 0.358 41 F C 0.191 176.008 175.800 0.028 0.000 1.122 41 F CA -0.583 57.382 58.000 -0.058 0.000 1.056 41 F CB 0.799 39.695 39.000 -0.173 0.000 1.155 41 F HN 0.093 nan 8.300 nan 0.000 0.461 42 L N 3.123 124.414 121.223 0.114 0.000 2.334 42 L HA 0.564 4.900 4.340 -0.005 0.000 0.276 42 L C 0.377 177.320 176.870 0.122 0.000 1.014 42 L CA -0.868 54.038 54.840 0.110 0.000 0.815 42 L CB 1.832 43.922 42.059 0.051 0.000 1.268 42 L HN 0.621 nan 8.230 nan 0.000 0.428 43 S N 1.261 117.037 115.700 0.126 0.000 2.634 43 S HA 0.389 4.856 4.470 -0.005 0.000 0.261 43 S C 1.161 175.808 174.600 0.079 0.000 1.271 43 S CA -0.079 58.192 58.200 0.119 0.000 0.985 43 S CB 1.434 64.703 63.200 0.115 0.000 0.968 43 S HN 0.705 nan 8.310 nan 0.000 0.568 44 A N 0.665 123.528 122.820 0.071 0.000 2.019 44 A HA 0.161 4.477 4.320 -0.005 0.000 0.219 44 A C 1.995 179.603 177.584 0.039 0.000 1.164 44 A CA 1.397 53.464 52.037 0.051 0.000 0.644 44 A CB -1.583 17.446 19.000 0.049 0.000 0.805 44 A HN 1.167 nan 8.150 nan 0.000 0.449 45 G N -1.563 107.262 108.800 0.042 0.000 3.026 45 G HA2 0.271 4.227 3.960 -0.005 0.000 0.208 45 G HA3 0.271 4.227 3.960 -0.005 0.000 0.208 45 G C 0.329 175.242 174.900 0.022 0.000 1.169 45 G CA 0.531 45.648 45.100 0.029 0.000 0.788 45 G HN 0.603 nan 8.290 nan 0.000 0.533 46 E N -0.814 119.404 120.200 0.029 0.000 2.957 46 E HA -0.146 4.201 4.350 -0.005 0.000 0.287 46 E C -0.448 176.163 176.600 0.018 0.000 0.976 46 E CA 0.029 56.442 56.400 0.021 0.000 0.907 46 E CB -1.260 28.442 29.700 0.004 0.000 1.456 46 E HN 0.415 nan 8.360 nan 0.000 0.421 47 N N 0.583 119.306 118.700 0.038 0.000 2.529 47 N HA 0.250 4.987 4.740 -0.005 0.000 0.278 47 N C 0.164 175.720 175.510 0.076 0.000 1.146 47 N CA 0.031 53.104 53.050 0.038 0.000 0.980 47 N CB 0.637 39.160 38.487 0.061 0.000 1.124 47 N HN 0.125 nan 8.380 nan 0.000 0.458 48 I N 3.463 124.072 120.570 0.065 0.000 2.256 48 I HA 0.058 4.224 4.170 -0.005 0.000 0.294 48 I C 1.512 177.760 176.117 0.218 0.000 1.127 48 I CA -0.194 61.191 61.300 0.141 0.000 1.247 48 I CB 0.315 38.389 38.000 0.123 0.000 1.460 48 I HN 0.352 nan 8.210 nan 0.000 0.511 49 L N 5.411 126.783 121.223 0.249 0.000 2.056 49 L HA -0.010 4.327 4.340 -0.005 0.000 0.207 49 L C 0.477 177.531 176.870 0.305 0.000 1.078 49 L CA 1.163 56.197 54.840 0.322 0.000 0.749 49 L CB -0.205 42.087 42.059 0.389 0.000 0.901 49 L HN 0.452 nan 8.230 nan 0.000 0.433 50 L N -0.735 120.580 121.223 0.154 0.000 2.439 50 L HA 0.420 4.757 4.340 -0.005 0.000 0.270 50 L C -1.073 175.895 176.870 0.163 0.000 0.972 50 L CA -0.453 54.362 54.840 -0.041 0.000 0.836 50 L CB 1.350 43.017 42.059 -0.653 0.000 1.255 50 L HN -0.023 nan 8.230 nan 0.000 0.404 51 H N 5.209 124.304 119.070 0.041 0.000 2.539 51 H HA 0.681 5.233 4.556 -0.006 0.000 0.332 51 H C -1.295 174.002 175.328 -0.052 0.000 1.031 51 H CA -0.469 55.631 56.048 0.087 0.000 1.206 51 H CB 1.035 30.905 29.762 0.179 0.000 1.446 51 H HN 0.605 nan 8.280 nan 0.000 0.496 52 I N 4.518 124.866 120.570 -0.370 0.000 2.382 52 I HA 0.180 4.347 4.170 -0.005 0.000 0.285 52 I C -0.260 175.549 176.117 -0.514 0.000 1.007 52 I CA -0.550 60.499 61.300 -0.418 0.000 1.142 52 I CB 1.508 39.501 38.000 -0.012 0.000 1.289 52 I HN 0.487 nan 8.210 nan 0.000 0.453 53 S N 7.908 123.229 115.700 -0.633 0.000 2.532 53 S HA 0.550 5.017 4.470 -0.005 0.000 0.318 53 S C -0.366 174.072 174.600 -0.270 0.000 1.083 53 S CA -0.545 57.397 58.200 -0.429 0.000 1.131 53 S CB 0.148 63.114 63.200 -0.391 0.000 0.973 53 S HN 0.448 nan 8.310 nan 0.000 0.468 54 I N 5.734 126.210 120.570 -0.157 0.000 2.322 54 I HA 0.332 4.499 4.170 -0.005 0.000 0.292 54 I C 0.504 176.475 176.117 -0.243 0.000 1.060 54 I CA -0.095 61.138 61.300 -0.111 0.000 1.309 54 I CB 0.486 38.494 38.000 0.013 0.000 1.415 54 I HN 0.424 nan 8.210 nan 0.000 0.492 55 R N 8.187 128.515 120.500 -0.287 0.000 2.396 55 R HA 0.248 4.584 4.340 -0.005 0.000 0.292 55 R C -1.859 174.135 176.300 -0.511 0.000 1.240 55 R CA -1.476 54.427 56.100 -0.327 0.000 1.270 55 R CB 0.929 31.108 30.300 -0.202 0.000 1.108 55 R HN 0.409 nan 8.270 nan 0.000 0.573 56 P HA -0.177 nan 4.420 nan 0.000 0.218 56 P C 1.253 178.353 177.300 -0.332 0.000 1.148 56 P CA 1.378 63.929 63.100 -0.915 0.000 0.822 56 P CB 0.343 31.612 31.700 -0.718 0.000 0.784 57 G N 0.262 108.917 108.800 -0.241 0.000 2.432 57 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.219 57 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.219 57 G C 1.502 176.349 174.900 -0.088 0.000 1.135 57 G CA 0.349 45.372 45.100 -0.128 0.000 0.767 57 G HN 0.317 nan 8.290 nan 0.000 0.550 58 E N -0.246 119.890 120.200 -0.106 0.000 2.474 58 E HA 0.037 4.383 4.350 -0.005 0.000 0.195 58 E C 0.663 177.251 176.600 -0.020 0.000 1.039 58 E CA -0.236 56.129 56.400 -0.058 0.000 0.881 58 E CB 0.117 29.777 29.700 -0.065 0.000 0.970 58 E HN 0.338 nan 8.360 nan 0.000 0.486 59 N N 0.585 119.274 118.700 -0.018 0.000 2.725 59 N HA -0.185 4.551 4.740 -0.005 0.000 0.251 59 N C -1.526 174.066 175.510 0.136 0.000 1.031 59 N CA 0.662 53.786 53.050 0.124 0.000 0.720 59 N CB -0.954 37.611 38.487 0.129 0.000 0.930 59 N HN 0.089 nan 8.380 nan 0.000 0.543 60 V N 0.342 120.296 119.914 0.067 0.000 3.178 60 V HA 0.676 4.792 4.120 -0.005 0.000 0.302 60 V C -0.924 175.184 176.094 0.022 0.000 1.262 60 V CA -0.916 61.427 62.300 0.071 0.000 1.030 60 V CB 1.964 33.804 31.823 0.029 0.000 1.074 60 V HN 0.164 nan 8.190 nan 0.000 0.438 61 I N 4.648 125.235 120.570 0.029 0.000 2.418 61 I HA 0.544 4.711 4.170 -0.005 0.000 0.287 61 I C -0.737 175.270 176.117 -0.184 0.000 1.008 61 I CA -0.856 60.385 61.300 -0.098 0.000 1.104 61 I CB 1.971 39.926 38.000 -0.074 0.000 1.264 61 I HN 0.296 nan 8.210 nan 0.000 0.438 62 V N 6.547 126.260 119.914 -0.335 0.000 2.483 62 V HA 0.472 4.588 4.120 -0.005 0.000 0.295 62 V C -0.574 175.211 176.094 -0.515 0.000 1.035 62 V CA -0.508 61.635 62.300 -0.263 0.000 0.896 62 V CB 1.566 33.285 31.823 -0.173 0.000 0.986 62 V HN 0.364 nan 8.190 nan 0.000 0.447 63 F N 3.317 123.253 119.950 -0.023 0.000 2.532 63 F HA 0.692 5.216 4.527 -0.005 0.000 0.321 63 F C 0.348 176.127 175.800 -0.035 0.000 1.089 63 F CA -0.413 57.514 58.000 -0.123 0.000 0.926 63 F CB 1.887 40.778 39.000 -0.181 0.000 1.168 63 F HN 0.470 nan 8.300 nan 0.000 0.459 64 N N -0.179 118.579 118.700 0.096 0.000 3.308 64 N HA 0.564 5.301 4.740 -0.005 0.000 0.276 64 N C -1.836 173.967 175.510 0.488 0.000 1.533 64 N CA -0.510 52.734 53.050 0.323 0.000 0.878 64 N CB 2.277 40.811 38.487 0.079 0.000 1.566 64 N HN 0.505 nan 8.380 nan 0.000 0.546 65 S N -0.521 115.591 115.700 0.686 0.000 2.570 65 S HA 0.817 5.284 4.470 -0.005 0.000 0.270 65 S C -1.349 173.502 174.600 0.418 0.000 1.149 65 S CA -0.831 57.710 58.200 0.568 0.000 0.837 65 S CB 2.589 66.097 63.200 0.512 0.000 1.124 65 S HN 0.744 nan 8.310 nan 0.000 0.465 66 R N 0.444 121.014 120.500 0.117 0.000 2.687 66 R HA 0.517 4.853 4.340 -0.005 0.000 0.265 66 R C -1.958 174.268 176.300 -0.123 0.000 1.048 66 R CA -0.952 55.068 56.100 -0.135 0.000 0.884 66 R CB 0.246 30.145 30.300 -0.668 0.000 1.258 66 R HN 0.488 nan 8.270 nan 0.000 0.469 67 L N 2.455 123.612 121.223 -0.111 0.000 2.453 67 L HA 0.253 4.589 4.340 -0.005 0.000 0.261 67 L C 1.925 178.721 176.870 -0.123 0.000 1.179 67 L CA -0.435 54.362 54.840 -0.072 0.000 0.813 67 L CB 0.719 42.752 42.059 -0.042 0.000 1.110 67 L HN 0.881 nan 8.230 nan 0.000 0.466 68 K N 1.210 121.564 120.400 -0.077 0.000 2.071 68 K HA -0.229 4.088 4.320 -0.005 0.000 0.217 68 K C 0.624 177.156 176.600 -0.114 0.000 1.054 68 K CA 2.052 58.289 56.287 -0.083 0.000 0.937 68 K CB 0.049 32.523 32.500 -0.043 0.000 0.719 68 K HN 0.585 nan 8.250 nan 0.000 0.454 69 N N 0.097 118.738 118.700 -0.098 0.000 2.541 69 N HA 0.175 4.911 4.740 -0.005 0.000 0.297 69 N C -0.710 174.735 175.510 -0.108 0.000 1.503 69 N CA 0.069 53.059 53.050 -0.101 0.000 0.919 69 N CB 1.486 39.935 38.487 -0.064 0.000 1.305 69 N HN 0.267 nan 8.380 nan 0.000 0.501 70 G N -0.807 107.903 108.800 -0.149 0.000 2.568 70 G HA2 0.719 4.675 3.960 -0.005 0.000 0.313 70 G HA3 0.719 4.675 3.960 -0.005 0.000 0.313 70 G C -0.625 174.149 174.900 -0.210 0.000 1.227 70 G CA -0.449 44.571 45.100 -0.134 0.000 0.979 70 G HN 0.173 nan 8.290 nan 0.000 0.486 71 A N -0.709 122.030 122.820 -0.134 0.000 2.287 71 A HA 0.634 4.951 4.320 -0.005 0.000 0.273 71 A C -0.474 177.050 177.584 -0.100 0.000 1.091 71 A CA -0.558 51.403 52.037 -0.128 0.000 0.817 71 A CB 0.291 19.288 19.000 -0.005 0.000 1.069 71 A HN 0.624 nan 8.150 nan 0.000 0.492 72 W N -0.110 121.204 121.300 0.022 0.000 2.126 72 W HA 0.449 5.106 4.660 -0.006 0.000 0.346 72 W C 1.012 177.569 176.519 0.064 0.000 1.279 72 W CA 0.544 57.913 57.345 0.039 0.000 1.259 72 W CB 0.687 30.163 29.460 0.027 0.000 1.133 72 W HN 0.912 nan 8.180 nan 0.000 0.592 73 G N 1.132 110.179 108.800 0.411 0.000 2.671 73 G HA2 0.556 4.512 3.960 -0.005 0.000 0.275 73 G HA3 0.556 4.512 3.960 -0.005 0.000 0.275 73 G C -2.525 172.519 174.900 0.239 0.000 1.368 73 G CA -1.289 43.970 45.100 0.265 0.000 1.044 73 G HN 0.253 nan 8.290 nan 0.000 0.543 74 P HA 0.173 nan 4.420 nan 0.000 0.271 74 P C -0.397 177.010 177.300 0.177 0.000 1.216 74 P CA 0.088 63.276 63.100 0.148 0.000 0.771 74 P CB 1.268 33.037 31.700 0.114 0.000 0.864 75 E N 1.848 122.133 120.200 0.141 0.000 2.392 75 E HA 0.174 4.521 4.350 -0.005 0.000 0.259 75 E C -0.125 176.599 176.600 0.206 0.000 1.108 75 E CA -0.209 56.287 56.400 0.159 0.000 0.916 75 E CB 0.656 30.398 29.700 0.070 0.000 0.989 75 E HN 0.454 nan 8.360 nan 0.000 0.432 76 E N 1.225 121.603 120.200 0.296 0.000 2.224 76 E HA 0.335 4.682 4.350 -0.005 0.000 0.265 76 E C -0.788 176.041 176.600 0.381 0.000 0.878 76 E CA -0.471 56.121 56.400 0.319 0.000 0.759 76 E CB 1.626 31.566 29.700 0.399 0.000 1.164 76 E HN 0.257 nan 8.360 nan 0.000 0.414 77 R N 2.306 122.973 120.500 0.278 0.000 2.888 77 R HA 0.731 5.067 4.340 -0.005 0.000 0.266 77 R C -0.400 176.052 176.300 0.253 0.000 1.020 77 R CA -0.888 55.373 56.100 0.269 0.000 0.963 77 R CB 1.798 32.188 30.300 0.150 0.000 1.197 77 R HN 0.533 nan 8.270 nan 0.000 0.481 78 I N -2.715 118.005 120.570 0.250 0.000 2.918 78 I HA 0.509 4.675 4.170 -0.005 0.000 0.301 78 I C -2.939 173.267 176.117 0.149 0.000 1.312 78 I CA -3.048 58.372 61.300 0.200 0.000 1.007 78 I CB 2.643 40.796 38.000 0.255 0.000 1.281 78 I HN 0.278 nan 8.210 nan 0.000 0.440 79 P HA 0.046 nan 4.420 nan 0.000 0.268 79 P C -0.522 176.834 177.300 0.092 0.000 1.205 79 P CA 0.149 63.306 63.100 0.094 0.000 0.771 79 P CB 0.298 32.034 31.700 0.061 0.000 0.858 80 Y N 4.398 124.694 120.300 -0.007 0.000 2.243 80 Y HA 0.169 4.716 4.550 -0.005 0.000 0.293 80 Y C 1.002 176.903 175.900 0.002 0.000 1.124 80 Y CA 0.679 58.768 58.100 -0.019 0.000 1.159 80 Y CB -0.694 37.782 38.460 0.027 0.000 1.008 80 Y HN 0.391 nan 8.280 nan 0.000 0.527 81 A N 2.260 125.009 122.820 -0.119 0.000 2.603 81 A HA -0.026 4.291 4.320 -0.005 0.000 0.235 81 A C 0.607 178.058 177.584 -0.222 0.000 1.035 81 A CA 0.488 52.409 52.037 -0.194 0.000 0.755 81 A CB -0.801 18.181 19.000 -0.029 0.000 0.954 81 A HN 0.705 nan 8.150 nan 0.000 0.511 82 E N 0.761 120.831 120.200 -0.217 0.000 2.183 82 E HA -0.268 4.079 4.350 -0.005 0.000 0.196 82 E C -0.100 176.446 176.600 -0.091 0.000 1.364 82 E CA 1.261 57.569 56.400 -0.153 0.000 0.700 82 E CB -1.105 28.487 29.700 -0.181 0.000 1.106 82 E HN 0.632 nan 8.360 nan 0.000 0.347 83 K N -0.109 120.168 120.400 -0.204 0.000 2.443 83 K HA 0.249 4.565 4.320 -0.005 0.000 0.200 83 K C 0.360 176.706 176.600 -0.423 0.000 1.278 83 K CA 0.625 56.696 56.287 -0.361 0.000 0.925 83 K CB 0.413 32.398 32.500 -0.857 0.000 1.225 83 K HN 0.202 nan 8.250 nan 0.000 0.514 84 F N 1.277 121.179 119.950 -0.080 0.000 2.432 84 F HA 0.441 4.965 4.527 -0.005 0.000 0.329 84 F C 0.710 176.382 175.800 -0.214 0.000 1.076 84 F CA -0.933 56.985 58.000 -0.138 0.000 1.018 84 F CB 1.209 40.172 39.000 -0.061 0.000 1.201 84 F HN -0.313 nan 8.300 nan 0.000 0.489 85 R N 4.062 124.489 120.500 -0.123 0.000 2.337 85 R HA 0.394 4.731 4.340 -0.005 0.000 0.319 85 R C -2.950 173.255 176.300 -0.158 0.000 0.954 85 R CA -1.944 54.066 56.100 -0.150 0.000 0.840 85 R CB 1.366 31.471 30.300 -0.325 0.000 1.164 85 R HN 0.301 nan 8.270 nan 0.000 0.472 86 P HA 0.157 nan 4.420 nan 0.000 0.274 86 P C -2.224 175.073 177.300 -0.004 0.000 1.237 86 P CA -0.983 62.051 63.100 -0.111 0.000 0.793 86 P CB 1.109 32.757 31.700 -0.087 0.000 0.977 87 P HA 0.129 nan 4.420 nan 0.000 0.261 87 P C -0.202 177.158 177.300 0.099 0.000 1.268 87 P CA 0.403 63.566 63.100 0.106 0.000 0.833 87 P CB 0.303 32.063 31.700 0.099 0.000 1.231 88 N N 2.196 120.916 118.700 0.033 0.000 2.990 88 N HA 0.212 4.949 4.740 -0.005 0.000 0.288 88 N C -2.521 172.961 175.510 -0.047 0.000 1.624 88 N CA -1.512 51.539 53.050 0.002 0.000 0.961 88 N CB 0.903 39.381 38.487 -0.014 0.000 1.259 88 N HN 0.235 nan 8.380 nan 0.000 0.489 89 P HA 0.045 nan 4.420 nan 0.000 0.272 89 P C -0.400 176.790 177.300 -0.184 0.000 1.230 89 P CA 0.077 63.143 63.100 -0.056 0.000 0.788 89 P CB 1.302 33.035 31.700 0.055 0.000 0.949 90 S N 0.603 116.265 115.700 -0.063 0.000 2.651 90 S HA 0.796 5.263 4.470 -0.005 0.000 0.279 90 S C -0.849 173.762 174.600 0.019 0.000 1.148 90 S CA -0.827 57.297 58.200 -0.127 0.000 0.837 90 S CB 1.201 64.330 63.200 -0.118 0.000 1.138 90 S HN 0.342 nan 8.310 nan 0.000 0.478 91 I N 0.963 121.469 120.570 -0.106 0.000 2.571 91 I HA 0.416 4.582 4.170 -0.005 0.000 0.289 91 I C -1.039 174.963 176.117 -0.193 0.000 1.115 91 I CA -0.413 60.823 61.300 -0.107 0.000 1.045 91 I CB 2.709 40.647 38.000 -0.103 0.000 1.238 91 I HN 0.668 nan 8.210 nan 0.000 0.424 92 T N 5.223 119.644 114.554 -0.223 0.000 2.812 92 T HA 0.575 4.922 4.350 -0.005 0.000 0.282 92 T C -0.509 174.096 174.700 -0.159 0.000 0.990 92 T CA -0.498 61.512 62.100 -0.150 0.000 0.960 92 T CB 1.960 70.756 68.868 -0.120 0.000 0.948 92 T HN 0.175 nan 8.240 nan 0.000 0.438 93 V N 5.054 124.928 119.914 -0.066 0.000 2.487 93 V HA 0.575 4.692 4.120 -0.005 0.000 0.298 93 V C -0.406 175.768 176.094 0.133 0.000 1.028 93 V CA -0.795 61.467 62.300 -0.064 0.000 0.860 93 V CB 1.567 33.238 31.823 -0.253 0.000 0.991 93 V HN 0.795 nan 8.190 nan 0.000 0.427 94 I N 3.246 123.857 120.570 0.068 0.000 2.465 94 I HA 0.416 4.583 4.170 -0.005 0.000 0.291 94 I C -0.864 175.191 176.117 -0.105 0.000 1.014 94 I CA -0.528 60.748 61.300 -0.041 0.000 1.093 94 I CB 2.235 40.095 38.000 -0.233 0.000 1.267 94 I HN 0.512 nan 8.210 nan 0.000 0.431 95 D N 5.238 125.511 120.400 -0.213 0.000 2.313 95 D HA 0.166 4.802 4.640 -0.005 0.000 0.239 95 D C 0.188 176.241 176.300 -0.412 0.000 1.142 95 D CA -0.006 53.837 54.000 -0.261 0.000 0.847 95 D CB 0.668 41.281 40.800 -0.311 0.000 1.082 95 D HN 0.441 nan 8.370 nan 0.000 0.480 96 H N 3.010 121.995 119.070 -0.141 0.000 2.524 96 H HA 0.237 4.791 4.556 -0.005 0.000 0.299 96 H C 1.543 176.796 175.328 -0.126 0.000 1.074 96 H CA 0.435 56.426 56.048 -0.096 0.000 1.115 96 H CB 0.691 30.438 29.762 -0.025 0.000 1.522 96 H HN 0.751 nan 8.280 nan 0.000 0.543 97 G N 2.263 110.997 108.800 -0.110 0.000 4.655 97 G HA2 -0.405 3.552 3.960 -0.005 0.000 0.220 97 G HA3 -0.405 3.552 3.960 -0.005 0.000 0.220 97 G C 1.092 175.916 174.900 -0.126 0.000 1.403 97 G CA 0.673 45.711 45.100 -0.105 0.000 0.931 97 G HN 0.521 nan 8.290 nan 0.000 0.654 98 D N 1.203 121.551 120.400 -0.087 0.000 2.369 98 D HA 0.269 4.905 4.640 -0.005 0.000 0.211 98 D C 1.084 177.322 176.300 -0.104 0.000 1.077 98 D CA 0.969 54.917 54.000 -0.087 0.000 0.842 98 D CB 0.047 40.815 40.800 -0.054 0.000 0.947 98 D HN 1.092 nan 8.370 nan 0.000 0.509 99 R N -1.736 118.688 120.500 -0.127 0.000 2.709 99 R HA 0.485 4.822 4.340 -0.005 0.000 0.270 99 R C -1.722 174.515 176.300 -0.105 0.000 1.038 99 R CA -0.906 55.144 56.100 -0.084 0.000 0.872 99 R CB 0.166 30.506 30.300 0.066 0.000 1.259 99 R HN -0.150 nan 8.270 nan 0.000 0.473 100 F N 0.744 120.793 119.950 0.166 0.000 2.425 100 F HA 0.399 4.923 4.527 -0.005 0.000 0.331 100 F C 0.382 176.212 175.800 0.050 0.000 1.085 100 F CA -0.537 57.516 58.000 0.088 0.000 1.028 100 F CB 2.087 41.106 39.000 0.031 0.000 1.177 100 F HN 0.436 nan 8.300 nan 0.000 0.487 101 Q N 3.206 123.107 119.800 0.169 0.000 2.331 101 Q HA 0.599 4.936 4.340 -0.005 0.000 0.267 101 Q C -1.757 174.116 176.000 -0.211 0.000 1.006 101 Q CA -0.773 54.928 55.803 -0.170 0.000 0.818 101 Q CB 1.440 30.151 28.738 -0.045 0.000 1.276 101 Q HN 0.629 nan 8.270 nan 0.000 0.450 102 I N 3.375 123.732 120.570 -0.354 0.000 2.406 102 I HA 0.486 4.653 4.170 -0.005 0.000 0.290 102 I C -0.368 175.435 176.117 -0.523 0.000 0.999 102 I CA -0.307 60.758 61.300 -0.392 0.000 1.124 102 I CB 1.864 39.666 38.000 -0.330 0.000 1.289 102 I HN 0.489 nan 8.210 nan 0.000 0.441 103 R N 4.966 125.141 120.500 -0.542 0.000 2.561 103 R HA 0.656 4.993 4.340 -0.005 0.000 0.297 103 R C -0.972 174.969 176.300 -0.598 0.000 0.969 103 R CA -0.588 55.229 56.100 -0.472 0.000 0.879 103 R CB 1.874 32.025 30.300 -0.248 0.000 1.178 103 R HN 0.397 nan 8.270 nan 0.000 0.445 104 F N 0.203 120.068 119.950 -0.142 0.000 2.561 104 F HA 0.220 4.744 4.527 -0.005 0.000 0.312 104 F C 1.731 177.388 175.800 -0.239 0.000 1.105 104 F CA -0.510 57.356 58.000 -0.223 0.000 1.092 104 F CB 0.449 39.157 39.000 -0.487 0.000 1.893 104 F HN 0.429 nan 8.300 nan 0.000 0.555 105 D N -1.439 118.890 120.400 -0.117 0.000 2.213 105 D HA -0.007 4.630 4.640 -0.005 0.000 0.205 105 D C -0.393 175.620 176.300 -0.479 0.000 0.961 105 D CA 1.416 55.192 54.000 -0.374 0.000 0.853 105 D CB 0.157 40.615 40.800 -0.571 0.000 0.967 105 D HN 0.226 nan 8.370 nan 0.000 0.496 106 Y N -0.552 119.716 120.300 -0.053 0.000 2.633 106 Y HA 0.477 5.023 4.550 -0.006 0.000 0.339 106 Y C 1.153 177.035 175.900 -0.031 0.000 1.045 106 Y CA -0.741 57.328 58.100 -0.051 0.000 1.098 106 Y CB 1.966 40.379 38.460 -0.078 0.000 1.296 106 Y HN 0.045 nan 8.280 nan 0.000 0.494 107 G N 0.464 109.366 108.800 0.170 0.000 2.782 107 G HA2 -0.102 3.854 3.960 -0.005 0.000 0.228 107 G HA3 -0.102 3.854 3.960 -0.005 0.000 0.228 107 G C -0.409 174.532 174.900 0.068 0.000 1.372 107 G CA -0.601 44.555 45.100 0.093 0.000 0.862 107 G HN 0.978 nan 8.290 nan 0.000 0.547 108 T N -1.328 113.263 114.554 0.062 0.000 2.882 108 T HA 0.659 5.005 4.350 -0.005 0.000 0.287 108 T C 0.931 175.648 174.700 0.030 0.000 1.014 108 T CA 0.408 62.540 62.100 0.054 0.000 1.049 108 T CB 1.355 70.265 68.868 0.070 0.000 1.001 108 T HN 1.309 nan 8.240 nan 0.000 0.525 109 S N 0.519 116.213 115.700 -0.011 0.000 2.589 109 S HA 0.385 4.851 4.470 -0.005 0.000 0.265 109 S C -0.022 174.468 174.600 -0.184 0.000 1.342 109 S CA -0.551 57.547 58.200 -0.171 0.000 1.005 109 S CB -0.110 62.891 63.200 -0.331 0.000 0.909 109 S HN 0.556 nan 8.310 nan 0.000 0.555 110 I N 1.583 121.952 120.570 -0.336 0.000 2.404 110 I HA 0.342 4.509 4.170 -0.005 0.000 0.293 110 I C -1.039 174.812 176.117 -0.444 0.000 0.992 110 I CA -0.270 60.860 61.300 -0.283 0.000 1.149 110 I CB 0.854 38.634 38.000 -0.367 0.000 1.315 110 I HN 0.467 nan 8.210 nan 0.000 0.446 111 Y N 5.773 126.020 120.300 -0.089 0.000 2.335 111 Y HA 0.456 5.003 4.550 -0.004 0.000 0.338 111 Y C -0.818 175.093 175.900 0.018 0.000 0.977 111 Y CA -0.573 57.516 58.100 -0.019 0.000 1.114 111 Y CB 1.314 39.760 38.460 -0.024 0.000 1.182 111 Y HN 0.440 nan 8.280 nan 0.000 0.463 112 Y N 4.003 124.334 120.300 0.052 0.000 2.338 112 Y HA 0.398 4.945 4.550 -0.005 0.000 0.328 112 Y C -0.412 175.586 175.900 0.162 0.000 0.965 112 Y CA -1.180 56.965 58.100 0.075 0.000 1.208 112 Y CB 0.643 39.139 38.460 0.060 0.000 1.132 112 Y HN 0.654 nan 8.280 nan 0.000 0.469 113 N N 5.532 124.110 118.700 -0.203 0.000 2.492 113 N HA 0.084 4.821 4.740 -0.005 0.000 0.260 113 N C -0.763 174.641 175.510 -0.177 0.000 1.215 113 N CA -0.250 52.711 53.050 -0.149 0.000 0.923 113 N CB 0.750 39.147 38.487 -0.151 0.000 1.092 113 N HN 0.510 nan 8.380 nan 0.000 0.448 114 K N 1.873 122.250 120.400 -0.039 0.000 2.355 114 K HA 0.061 4.378 4.320 -0.005 0.000 0.270 114 K C 0.641 177.270 176.600 0.048 0.000 1.003 114 K CA 0.373 56.701 56.287 0.068 0.000 0.957 114 K CB 0.926 33.412 32.500 -0.024 0.000 0.939 114 K HN 0.543 nan 8.250 nan 0.000 0.482 115 R N 1.246 121.835 120.500 0.149 0.000 2.469 115 R HA 0.281 4.617 4.340 -0.005 0.000 0.250 115 R C 0.086 176.463 176.300 0.127 0.000 0.909 115 R CA 0.054 56.224 56.100 0.116 0.000 1.050 115 R CB 0.574 30.970 30.300 0.160 0.000 1.256 115 R HN 0.455 nan 8.270 nan 0.000 0.550 116 I N 2.559 123.226 120.570 0.161 0.000 2.478 116 I HA 0.154 4.320 4.170 -0.005 0.000 0.287 116 I C -0.445 175.745 176.117 0.123 0.000 1.042 116 I CA -0.890 60.492 61.300 0.136 0.000 1.067 116 I CB 2.079 40.176 38.000 0.161 0.000 1.233 116 I HN -0.043 nan 8.210 nan 0.000 0.431 117 K N 5.974 126.423 120.400 0.082 0.000 2.187 117 K HA 0.483 4.799 4.320 -0.005 0.000 0.242 117 K C -0.680 175.963 176.600 0.071 0.000 1.179 117 K CA -0.242 56.082 56.287 0.063 0.000 1.097 117 K CB 0.325 32.847 32.500 0.036 0.000 1.634 117 K HN 0.575 nan 8.250 nan 0.000 0.335 118 E N 1.473 121.734 120.200 0.102 0.000 2.433 118 E HA 0.280 4.627 4.350 -0.005 0.000 0.278 118 E C -1.045 175.643 176.600 0.147 0.000 0.976 118 E CA -1.191 55.274 56.400 0.108 0.000 0.793 118 E CB 1.436 31.205 29.700 0.114 0.000 1.311 118 E HN 0.373 nan 8.360 nan 0.000 0.460 119 N N 0.134 118.920 118.700 0.143 0.000 2.482 119 N HA 0.512 5.249 4.740 -0.005 0.000 0.279 119 N C -0.904 174.750 175.510 0.241 0.000 1.182 119 N CA -0.401 52.763 53.050 0.190 0.000 0.969 119 N CB 1.414 39.983 38.487 0.136 0.000 1.201 119 N HN 0.498 nan 8.380 nan 0.000 0.523 120 A N -0.223 122.801 122.820 0.340 0.000 2.309 120 A HA 0.620 4.937 4.320 -0.005 0.000 0.298 120 A C 0.524 178.243 177.584 0.224 0.000 1.165 120 A CA -0.340 51.886 52.037 0.314 0.000 0.821 120 A CB 0.516 19.785 19.000 0.449 0.000 1.102 120 A HN 0.720 nan 8.150 nan 0.000 0.500 121 A N 1.235 124.136 122.820 0.134 0.000 2.288 121 A HA 0.664 4.981 4.320 -0.005 0.000 0.216 121 A C 0.817 178.412 177.584 0.017 0.000 1.199 121 A CA 1.008 53.094 52.037 0.082 0.000 0.891 121 A CB -0.099 18.941 19.000 0.067 0.000 0.923 121 A HN 2.150 nan 8.150 nan 0.000 0.500 122 A N -0.654 122.156 122.820 -0.017 0.000 2.610 122 A HA 0.713 5.029 4.320 -0.005 0.000 0.291 122 A C -1.498 175.954 177.584 -0.221 0.000 1.086 122 A CA -0.419 51.551 52.037 -0.113 0.000 0.677 122 A CB 0.687 19.647 19.000 -0.066 0.000 1.278 122 A HN 0.247 nan 8.150 nan 0.000 0.414 123 I N 0.831 121.210 120.570 -0.318 0.000 2.447 123 I HA 0.609 4.776 4.170 -0.005 0.000 0.287 123 I C 0.313 176.299 176.117 -0.218 0.000 1.023 123 I CA -0.542 60.473 61.300 -0.475 0.000 1.083 123 I CB 1.902 39.474 38.000 -0.713 0.000 1.245 123 I HN 0.824 nan 8.210 nan 0.000 0.434 124 A N 5.635 128.378 122.820 -0.129 0.000 2.330 124 A HA 0.772 5.089 4.320 -0.005 0.000 0.329 124 A C -1.707 175.908 177.584 0.052 0.000 1.135 124 A CA -0.394 51.638 52.037 -0.008 0.000 0.817 124 A CB 1.489 20.492 19.000 0.005 0.000 1.269 124 A HN 0.607 nan 8.150 nan 0.000 0.469 125 Y N 2.287 122.498 120.300 -0.149 0.000 2.346 125 Y HA 0.510 5.057 4.550 -0.005 0.000 0.332 125 Y C -1.340 174.396 175.900 -0.273 0.000 0.985 125 Y CA -2.093 55.792 58.100 -0.359 0.000 1.112 125 Y CB 1.410 39.720 38.460 -0.250 0.000 1.170 125 Y HN 0.672 nan 8.280 nan 0.000 0.447 126 N N 4.082 122.666 118.700 -0.194 0.000 2.238 126 N HA 0.868 5.604 4.740 -0.005 0.000 0.302 126 N C -1.637 173.703 175.510 -0.283 0.000 1.072 126 N CA -0.425 52.478 53.050 -0.244 0.000 0.792 126 N CB 2.152 40.578 38.487 -0.102 0.000 1.425 126 N HN 0.775 nan 8.380 nan 0.000 0.478 127 A N 0.740 123.385 122.820 -0.292 0.000 2.596 127 A HA 0.251 4.568 4.320 -0.005 0.000 0.305 127 A C 0.016 177.475 177.584 -0.209 0.000 1.032 127 A CA -0.501 51.389 52.037 -0.245 0.000 0.776 127 A CB 0.597 19.431 19.000 -0.277 0.000 1.253 127 A HN 0.618 nan 8.150 nan 0.000 0.402 128 E N 0.315 120.419 120.200 -0.159 0.000 2.122 128 E HA -0.039 4.307 4.350 -0.005 0.000 0.190 128 E C 0.213 176.734 176.600 -0.131 0.000 0.977 128 E CA 1.008 57.330 56.400 -0.129 0.000 0.820 128 E CB 0.196 29.834 29.700 -0.103 0.000 0.770 128 E HN 0.531 nan 8.360 nan 0.000 0.462 129 N N 0.359 118.970 118.700 -0.147 0.000 2.707 129 N HA 0.031 4.767 4.740 -0.005 0.000 0.249 129 N C -1.468 173.934 175.510 -0.179 0.000 1.299 129 N CA -0.061 52.903 53.050 -0.143 0.000 0.769 129 N CB 1.191 39.600 38.487 -0.130 0.000 1.236 129 N HN -0.155 nan 8.380 nan 0.000 0.524 130 S N 1.667 117.260 115.700 -0.178 0.000 2.558 130 S HA 0.005 4.471 4.470 -0.005 0.000 0.291 130 S C 1.259 175.708 174.600 -0.252 0.000 1.306 130 S CA -0.258 57.829 58.200 -0.188 0.000 1.056 130 S CB 0.340 63.489 63.200 -0.086 0.000 0.836 130 S HN 0.556 nan 8.310 nan 0.000 0.504 131 L N 5.234 126.186 121.223 -0.451 0.000 2.313 131 L HA 0.352 4.688 4.340 -0.005 0.000 0.214 131 L C 0.109 176.670 176.870 -0.514 0.000 1.119 131 L CA 1.332 55.768 54.840 -0.674 0.000 0.809 131 L CB -0.348 41.103 42.059 -1.014 0.000 0.933 131 L HN 0.686 nan 8.230 nan 0.000 0.449 132 F N -2.095 117.865 119.950 0.016 0.000 2.611 132 F HA 0.413 4.937 4.527 -0.006 0.000 0.374 132 F C 1.097 176.964 175.800 0.113 0.000 1.110 132 F CA -1.055 56.997 58.000 0.086 0.000 1.090 132 F CB 0.638 39.719 39.000 0.136 0.000 1.388 132 F HN -0.257 nan 8.300 nan 0.000 0.501 133 S N -0.332 115.576 115.700 0.346 0.000 2.614 133 S HA 0.413 4.880 4.470 -0.005 0.000 0.265 133 S C -0.451 174.291 174.600 0.236 0.000 1.303 133 S CA -0.618 57.704 58.200 0.204 0.000 1.000 133 S CB 1.509 64.785 63.200 0.126 0.000 0.935 133 S HN 0.550 nan 8.310 nan 0.000 0.551 134 S N 2.155 117.936 115.700 0.135 0.000 2.659 134 S HA 0.612 5.078 4.470 -0.005 0.000 0.312 134 S C -2.375 172.180 174.600 -0.076 0.000 1.114 134 S CA -1.311 56.949 58.200 0.101 0.000 1.063 134 S CB 0.697 63.965 63.200 0.114 0.000 0.996 134 S HN 0.787 nan 8.310 nan 0.000 0.478 135 P HA 0.515 nan 4.420 nan 0.000 0.302 135 P C -0.636 176.615 177.300 -0.081 0.000 1.307 135 P CA -0.555 62.299 63.100 -0.411 0.000 0.754 135 P CB 0.479 31.480 31.700 -1.163 0.000 1.298 136 V N -4.450 115.446 119.914 -0.031 0.000 2.769 136 V HA 0.567 4.683 4.120 -0.005 0.000 0.312 136 V C 0.059 176.116 176.094 -0.061 0.000 1.058 136 V CA -0.604 61.666 62.300 -0.051 0.000 0.952 136 V CB 0.987 32.731 31.823 -0.132 0.000 1.019 136 V HN 0.476 nan 8.190 nan 0.000 0.445 137 T N 2.697 117.206 114.554 -0.074 0.000 2.817 137 T HA 0.610 4.956 4.350 -0.005 0.000 0.293 137 T C -0.365 174.260 174.700 -0.125 0.000 0.964 137 T CA -0.132 61.909 62.100 -0.099 0.000 1.085 137 T CB 1.110 69.938 68.868 -0.068 0.000 0.921 137 T HN 0.737 nan 8.240 nan 0.000 0.502 138 V N 4.357 124.199 119.914 -0.119 0.000 2.488 138 V HA 0.336 4.453 4.120 -0.005 0.000 0.293 138 V C -0.603 175.487 176.094 -0.006 0.000 1.027 138 V CA -1.013 61.249 62.300 -0.064 0.000 0.862 138 V CB 1.851 33.643 31.823 -0.052 0.000 1.008 138 V HN 0.835 nan 8.190 nan 0.000 0.428 139 D N 3.650 124.037 120.400 -0.021 0.000 2.329 139 D HA 0.457 5.093 4.640 -0.005 0.000 0.232 139 D C -0.635 175.644 176.300 -0.034 0.000 1.088 139 D CA -0.076 53.883 54.000 -0.069 0.000 0.835 139 D CB 2.696 43.446 40.800 -0.084 0.000 1.078 139 D HN 0.293 nan 8.370 nan 0.000 0.495 140 V N 4.301 124.207 119.914 -0.014 0.000 2.370 140 V HA 0.206 4.322 4.120 -0.005 0.000 0.283 140 V C 0.131 176.193 176.094 -0.053 0.000 1.023 140 V CA -0.707 61.670 62.300 0.127 0.000 0.857 140 V CB 1.479 33.497 31.823 0.326 0.000 0.985 140 V HN 0.475 nan 8.190 nan 0.000 0.443 141 H N 3.233 122.395 119.070 0.155 0.000 2.472 141 H HA 0.319 4.872 4.556 -0.005 0.000 0.338 141 H C 1.021 176.376 175.328 0.045 0.000 1.133 141 H CA -0.104 55.991 56.048 0.079 0.000 1.216 141 H CB 2.302 32.091 29.762 0.045 0.000 1.497 141 H HN 0.744 nan 8.280 nan 0.000 0.500 142 G N 2.366 111.243 108.800 0.128 0.000 2.572 142 G HA2 0.124 4.080 3.960 -0.005 0.000 0.216 142 G HA3 0.124 4.080 3.960 -0.005 0.000 0.216 142 G C 0.481 175.390 174.900 0.015 0.000 1.133 142 G CA 0.362 45.490 45.100 0.047 0.000 0.791 142 G HN 0.554 nan 8.290 nan 0.000 0.538 143 L N -3.848 117.406 121.223 0.052 0.000 2.775 143 L HA 0.536 4.873 4.340 -0.005 0.000 0.263 143 L C -0.982 175.885 176.870 -0.004 0.000 1.017 143 L CA -1.283 53.560 54.840 0.005 0.000 0.891 143 L CB 1.417 43.477 42.059 0.001 0.000 1.482 143 L HN -0.215 nan 8.230 nan 0.000 0.410 144 L N 3.418 124.612 121.223 -0.048 0.000 2.513 144 L HA 0.314 4.651 4.340 -0.005 0.000 0.272 144 L C -1.828 174.986 176.870 -0.093 0.000 1.187 144 L CA -0.984 53.797 54.840 -0.100 0.000 0.895 144 L CB 0.831 42.850 42.059 -0.066 0.000 1.147 144 L HN 0.605 nan 8.230 nan 0.000 0.483 145 P HA 0.382 nan 4.420 nan 0.000 0.281 145 P C -2.642 174.617 177.300 -0.068 0.000 1.264 145 P CA -1.776 61.273 63.100 -0.084 0.000 0.824 145 P CB -0.008 31.634 31.700 -0.096 0.000 1.092 146 P HA 0.086 nan 4.420 nan 0.000 0.264 146 P C -0.419 176.861 177.300 -0.033 0.000 1.183 146 P CA 0.639 63.724 63.100 -0.025 0.000 0.763 146 P CB 0.197 31.891 31.700 -0.011 0.000 0.807 147 L N 4.966 126.171 121.223 -0.030 0.000 2.343 147 L HA 0.523 4.860 4.340 -0.005 0.000 0.275 147 L C -1.434 175.424 176.870 -0.020 0.000 1.056 147 L CA -1.957 52.864 54.840 -0.031 0.000 0.804 147 L CB 0.541 42.581 42.059 -0.031 0.000 1.203 147 L HN 0.334 nan 8.230 nan 0.000 0.440 148 P HA 0.342 nan 4.420 nan 0.000 0.278 148 P C -2.279 175.014 177.300 -0.012 0.000 1.258 148 P CA -1.352 61.740 63.100 -0.013 0.000 0.811 148 P CB 0.431 32.124 31.700 -0.012 0.000 1.063 149 P HA -0.092 nan 4.420 nan 0.000 0.216 149 P C -0.466 176.830 177.300 -0.007 0.000 1.153 149 P CA 1.725 64.821 63.100 -0.007 0.000 0.858 149 P CB -0.133 31.564 31.700 -0.005 0.000 0.789 150 A N 0.000 122.815 122.820 -0.008 0.000 2.254 150 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 150 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 150 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486