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 3l9b_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMALIVHLK TVSELRGRAD RIAKVTFRGQ SFYSRVLENC EDVADFDETF DATA SEQUENCE RWPVASSIDR NEVLEIQIFN YSKVFSNKLI GTFRMVLQKV VEENRVEVSD DATA SEQUENCE TLIDDNNAII KTSLSMEVRY QAADGT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.438 174.600 -0.269 0.000 1.055 -1 S CA 0.000 58.041 58.200 -0.266 0.000 1.107 -1 S CB 0.000 63.048 63.200 -0.254 0.000 0.593 0 H N 1.575 120.641 119.070 -0.006 0.000 2.683 0 H HA 0.404 4.679 4.556 -0.469 0.000 0.339 0 H C -0.179 175.141 175.328 -0.013 0.000 1.081 0 H CA 0.184 56.236 56.048 0.008 0.000 1.432 0 H CB 0.128 29.906 29.762 0.026 0.000 1.462 0 H HN 0.289 nan 8.280 nan 0.000 0.557 1 M N 1.353 121.009 119.600 0.093 0.000 2.283 1 M HA 0.545 4.745 4.480 -0.467 0.000 0.314 1 M C 0.438 176.791 176.300 0.087 0.000 1.153 1 M CA -0.753 54.531 55.300 -0.027 0.000 1.084 1 M CB 1.302 33.806 32.600 -0.161 0.000 1.468 1 M HN 0.692 nan 8.290 nan 0.000 0.474 2 A N 1.532 124.384 122.820 0.053 0.000 2.572 2 A HA 0.736 4.776 4.320 -0.467 0.000 0.295 2 A C -1.617 176.110 177.584 0.237 0.000 1.072 2 A CA -0.730 51.415 52.037 0.181 0.000 0.691 2 A CB 1.542 20.624 19.000 0.135 0.000 1.291 2 A HN 0.706 nan 8.150 nan 0.000 0.404 3 L N 2.604 124.007 121.223 0.298 0.000 2.290 3 L HA 0.569 4.629 4.340 -0.467 0.000 0.284 3 L C -0.923 176.132 176.870 0.309 0.000 1.078 3 L CA -0.081 54.887 54.840 0.214 0.000 0.815 3 L CB 0.481 42.458 42.059 -0.136 0.000 1.162 3 L HN 0.493 nan 8.230 nan 0.000 0.435 4 I N 6.708 127.412 120.570 0.224 0.000 2.418 4 I HA 0.340 4.230 4.170 -0.467 0.000 0.287 4 I C -0.666 175.596 176.117 0.241 0.000 1.008 4 I CA -0.561 60.868 61.300 0.215 0.000 1.104 4 I CB 1.654 39.721 38.000 0.111 0.000 1.264 4 I HN 0.200 nan 8.210 nan 0.000 0.438 5 V N 6.014 126.135 119.914 0.346 0.000 2.378 5 V HA 0.286 4.126 4.120 -0.467 0.000 0.288 5 V C 0.032 176.349 176.094 0.372 0.000 1.016 5 V CA -0.605 61.911 62.300 0.360 0.000 0.840 5 V CB 1.509 33.617 31.823 0.476 0.000 0.994 5 V HN 0.668 nan 8.190 nan 0.000 0.431 6 H N 5.608 124.775 119.070 0.161 0.000 2.787 6 H HA 0.414 4.712 4.556 -0.430 0.000 0.275 6 H C -0.558 174.856 175.328 0.144 0.000 1.183 6 H CA -1.060 55.057 56.048 0.116 0.000 1.290 6 H CB 1.118 30.915 29.762 0.058 0.000 1.438 6 H HN 0.561 nan 8.280 nan 0.000 0.487 7 L N 6.162 127.605 121.223 0.367 0.000 2.325 7 L HA 0.142 4.202 4.340 -0.467 0.000 0.284 7 L C 0.147 177.103 176.870 0.143 0.000 1.089 7 L CA 0.306 55.282 54.840 0.226 0.000 0.836 7 L CB 0.578 42.825 42.059 0.313 0.000 1.184 7 L HN 0.645 nan 8.230 nan 0.000 0.444 8 K N 2.252 122.629 120.400 -0.038 0.000 2.139 8 K HA 0.240 4.280 4.320 -0.467 0.000 0.217 8 K C 0.169 176.818 176.600 0.080 0.000 1.025 8 K CA 0.985 57.223 56.287 -0.082 0.000 0.947 8 K CB -0.036 32.332 32.500 -0.220 0.000 0.897 8 K HN 0.743 nan 8.250 nan 0.000 0.457 9 T N -1.133 113.453 114.554 0.054 0.000 2.907 9 T HA 0.556 4.626 4.350 -0.467 0.000 0.292 9 T C -0.677 174.089 174.700 0.109 0.000 1.043 9 T CA -0.926 61.221 62.100 0.079 0.000 1.003 9 T CB 1.920 70.794 68.868 0.010 0.000 1.084 9 T HN -0.121 nan 8.240 nan 0.000 0.483 10 V N 3.040 123.037 119.914 0.140 0.000 2.409 10 V HA 0.680 4.520 4.120 -0.467 0.000 0.291 10 V C 0.252 176.375 176.094 0.049 0.000 1.020 10 V CA -0.601 61.772 62.300 0.121 0.000 0.848 10 V CB 1.268 33.242 31.823 0.253 0.000 0.990 10 V HN 1.263 nan 8.190 nan 0.000 0.430 11 S N 2.527 118.240 115.700 0.021 0.000 2.726 11 S HA 0.676 4.866 4.470 -0.467 0.000 0.308 11 S C -0.008 174.595 174.600 0.005 0.000 1.115 11 S CA -0.684 57.518 58.200 0.004 0.000 0.965 11 S CB 1.649 64.845 63.200 -0.007 0.000 1.145 11 S HN 0.779 nan 8.310 nan 0.000 0.532 12 E N -0.209 119.992 120.200 0.001 0.000 2.476 12 E HA -0.168 3.902 4.350 -0.467 0.000 0.251 12 E C -0.742 175.863 176.600 0.008 0.000 1.130 12 E CA 0.282 56.684 56.400 0.002 0.000 0.736 12 E CB -1.758 27.942 29.700 0.000 0.000 1.298 12 E HN 0.541 nan 8.360 nan 0.000 0.400 13 L N 0.563 121.793 121.223 0.012 0.000 2.467 13 L HA 0.171 4.231 4.340 -0.467 0.000 0.270 13 L C 1.208 178.086 176.870 0.013 0.000 1.205 13 L CA 0.316 55.168 54.840 0.019 0.000 0.828 13 L CB 0.329 42.403 42.059 0.024 0.000 1.101 13 L HN 0.035 nan 8.230 nan 0.000 0.479 14 R N 1.294 121.803 120.500 0.016 0.000 2.404 14 R HA 0.499 4.559 4.340 -0.467 0.000 0.291 14 R C 0.575 176.882 176.300 0.011 0.000 1.025 14 R CA 0.209 56.315 56.100 0.011 0.000 0.991 14 R CB 1.211 31.517 30.300 0.010 0.000 1.053 14 R HN 0.877 nan 8.270 nan 0.000 0.479 15 G N 1.941 110.745 108.800 0.006 0.000 2.578 15 G HA2 -0.357 3.323 3.960 -0.467 0.000 0.275 15 G HA3 -0.357 3.323 3.960 -0.467 0.000 0.275 15 G C -0.594 174.309 174.900 0.006 0.000 1.271 15 G CA 0.025 45.128 45.100 0.004 0.000 0.941 15 G HN 0.618 nan 8.290 nan 0.000 0.564 16 R N -0.179 120.325 120.500 0.006 0.000 2.575 16 R HA 0.662 4.722 4.340 -0.467 0.000 0.293 16 R C -0.358 175.952 176.300 0.016 0.000 0.983 16 R CA 0.122 56.228 56.100 0.009 0.000 0.887 16 R CB 1.316 31.619 30.300 0.005 0.000 1.184 16 R HN 2.002 nan 8.270 nan 0.000 0.445 17 A N 3.168 126.006 122.820 0.030 0.000 2.590 17 A HA 0.298 4.338 4.320 -0.467 0.000 0.294 17 A C -1.829 175.802 177.584 0.079 0.000 1.046 17 A CA -0.975 51.093 52.037 0.052 0.000 0.684 17 A CB 1.263 20.298 19.000 0.059 0.000 1.279 17 A HN 0.686 nan 8.150 nan 0.000 0.415 18 D N 1.805 122.278 120.400 0.121 0.000 2.455 18 D HA 0.414 4.774 4.640 -0.467 0.000 0.241 18 D C 0.063 176.490 176.300 0.212 0.000 1.138 18 D CA 0.499 54.599 54.000 0.166 0.000 0.877 18 D CB 0.493 41.457 40.800 0.273 0.000 1.187 18 D HN 0.380 nan 8.370 nan 0.000 0.451 19 R N 1.734 122.349 120.500 0.193 0.000 2.740 19 R HA 0.701 4.761 4.340 -0.467 0.000 0.282 19 R C -0.361 176.196 176.300 0.428 0.000 0.969 19 R CA -0.873 55.407 56.100 0.301 0.000 0.918 19 R CB 2.163 32.614 30.300 0.251 0.000 1.175 19 R HN 0.495 nan 8.270 nan 0.000 0.464 20 I N 0.077 120.955 120.570 0.513 0.000 2.752 20 I HA 0.597 4.487 4.170 -0.467 0.000 0.295 20 I C -1.277 175.041 176.117 0.334 0.000 1.219 20 I CA -0.729 60.842 61.300 0.452 0.000 1.030 20 I CB 2.300 40.488 38.000 0.313 0.000 1.259 20 I HN 0.768 nan 8.210 nan 0.000 0.423 21 A N 6.616 129.426 122.820 -0.017 0.000 2.337 21 A HA 0.681 4.721 4.320 -0.467 0.000 0.329 21 A C -1.176 176.355 177.584 -0.089 0.000 1.146 21 A CA -0.639 51.275 52.037 -0.205 0.000 0.800 21 A CB 1.482 19.991 19.000 -0.819 0.000 1.220 21 A HN 0.651 nan 8.150 nan 0.000 0.472 22 K N 1.493 121.834 120.400 -0.099 0.000 2.426 22 K HA 0.617 4.656 4.320 -0.467 0.000 0.254 22 K C -1.277 175.169 176.600 -0.256 0.000 0.936 22 K CA -0.507 55.578 56.287 -0.337 0.000 0.801 22 K CB 1.756 34.064 32.500 -0.320 0.000 1.139 22 K HN 0.799 nan 8.250 nan 0.000 0.424 23 V N 0.121 119.850 119.914 -0.307 0.000 2.604 23 V HA 0.710 4.550 4.120 -0.467 0.000 0.305 23 V C -0.883 175.277 176.094 0.109 0.000 1.043 23 V CA -0.382 61.852 62.300 -0.109 0.000 0.888 23 V CB 1.708 33.419 31.823 -0.187 0.000 0.995 23 V HN 0.735 nan 8.190 nan 0.000 0.429 24 T N 5.610 120.225 114.554 0.102 0.000 2.916 24 T HA 0.730 4.799 4.350 -0.467 0.000 0.298 24 T C -1.385 173.282 174.700 -0.055 0.000 1.031 24 T CA -0.136 62.020 62.100 0.092 0.000 0.993 24 T CB 1.550 70.412 68.868 -0.011 0.000 1.045 24 T HN 0.954 nan 8.240 nan 0.000 0.454 25 F N 2.764 122.485 119.950 -0.382 0.000 2.588 25 F HA 0.510 4.757 4.527 -0.466 0.000 0.314 25 F C 0.361 175.944 175.800 -0.363 0.000 1.134 25 F CA -1.038 56.571 58.000 -0.652 0.000 0.961 25 F CB 1.284 39.406 39.000 -1.463 0.000 1.239 25 F HN 0.638 nan 8.300 nan 0.000 0.448 26 R N 3.985 123.911 120.500 -0.956 0.000 3.405 26 R HA -0.197 3.863 4.340 -0.467 0.000 0.258 26 R C 1.039 177.162 176.300 -0.295 0.000 1.030 26 R CA 1.040 56.733 56.100 -0.679 0.000 0.691 26 R CB -1.832 27.974 30.300 -0.823 0.000 1.093 26 R HN 1.666 nan 8.270 nan 0.000 0.448 27 G N -0.425 108.254 108.800 -0.203 0.000 2.184 27 G HA2 -0.412 3.267 3.960 -0.467 0.000 0.264 27 G HA3 -0.412 3.267 3.960 -0.467 0.000 0.264 27 G C -0.012 174.855 174.900 -0.055 0.000 0.975 27 G CA 0.709 45.746 45.100 -0.105 0.000 0.642 27 G HN 0.500 nan 8.290 nan 0.000 0.536 28 Q N 1.240 121.041 119.800 0.001 0.000 2.303 28 Q HA 0.677 4.737 4.340 -0.467 0.000 0.257 28 Q C -0.102 175.904 176.000 0.011 0.000 0.941 28 Q CA -0.137 55.680 55.803 0.024 0.000 0.931 28 Q CB 1.063 29.903 28.738 0.170 0.000 1.215 28 Q HN 0.217 nan 8.270 nan 0.000 0.437 29 S N 3.707 119.270 115.700 -0.228 0.000 2.549 29 S HA 0.733 4.923 4.470 -0.467 0.000 0.297 29 S C -1.090 173.153 174.600 -0.595 0.000 1.115 29 S CA -0.440 57.605 58.200 -0.259 0.000 1.059 29 S CB 0.532 63.626 63.200 -0.176 0.000 1.046 29 S HN 0.524 nan 8.310 nan 0.000 0.506 30 F N 0.757 120.672 119.950 -0.059 0.000 2.563 30 F HA 0.524 4.817 4.527 -0.390 0.000 0.316 30 F C -0.676 174.993 175.800 -0.219 0.000 1.076 30 F CA -0.937 57.035 58.000 -0.048 0.000 0.921 30 F CB 1.082 40.093 39.000 0.019 0.000 1.209 30 F HN 0.454 nan 8.300 nan 0.000 0.462 31 Y N 0.417 120.855 120.300 0.231 0.000 2.387 31 Y HA 0.447 4.713 4.550 -0.474 0.000 0.336 31 Y C 0.615 176.683 175.900 0.279 0.000 1.067 31 Y CA -0.740 57.448 58.100 0.146 0.000 1.114 31 Y CB 1.841 40.357 38.460 0.094 0.000 1.208 31 Y HN 0.657 nan 8.280 nan 0.000 0.458 32 S N 2.971 118.896 115.700 0.375 0.000 2.608 32 S HA 0.380 4.570 4.470 -0.467 0.000 0.261 32 S C 0.122 174.896 174.600 0.290 0.000 1.314 32 S CA -0.932 57.513 58.200 0.409 0.000 0.992 32 S CB 0.588 63.946 63.200 0.263 0.000 0.935 32 S HN 0.694 nan 8.310 nan 0.000 0.564 33 R N -0.092 120.549 120.500 0.236 0.000 2.734 33 R HA 0.249 4.309 4.340 -0.467 0.000 0.266 33 R C -0.569 175.831 176.300 0.166 0.000 1.044 33 R CA -0.355 55.833 56.100 0.146 0.000 1.128 33 R CB 0.158 30.523 30.300 0.109 0.000 1.010 33 R HN 0.511 nan 8.270 nan 0.000 0.461 34 V N 4.456 124.376 119.914 0.010 0.000 2.508 34 V HA 0.049 3.889 4.120 -0.467 0.000 0.281 34 V C 0.517 176.627 176.094 0.025 0.000 1.041 34 V CA 0.100 62.371 62.300 -0.049 0.000 1.016 34 V CB 0.614 32.211 31.823 -0.378 0.000 0.984 34 V HN 0.464 nan 8.190 nan 0.000 0.478 35 L N 5.905 127.168 121.223 0.067 0.000 2.268 35 L HA 0.385 4.445 4.340 -0.467 0.000 0.289 35 L C 0.562 177.429 176.870 -0.005 0.000 1.064 35 L CA -0.149 54.675 54.840 -0.027 0.000 0.824 35 L CB 0.591 42.528 42.059 -0.203 0.000 1.202 35 L HN 0.678 nan 8.230 nan 0.000 0.433 36 E N 2.911 123.112 120.200 0.002 0.000 2.354 36 E HA 0.033 4.103 4.350 -0.467 0.000 0.269 36 E C 0.266 176.877 176.600 0.018 0.000 1.036 36 E CA -0.351 56.067 56.400 0.031 0.000 0.876 36 E CB 0.503 30.224 29.700 0.034 0.000 1.009 36 E HN 0.460 nan 8.360 nan 0.000 0.416 37 N N 1.101 119.821 118.700 0.035 0.000 2.738 37 N HA -0.174 4.286 4.740 -0.467 0.000 0.249 37 N C -1.597 173.914 175.510 0.002 0.000 1.047 37 N CA 0.205 53.268 53.050 0.021 0.000 0.707 37 N CB -1.415 37.082 38.487 0.017 0.000 0.937 37 N HN 0.401 nan 8.380 nan 0.000 0.545 38 C N 0.269 119.567 119.300 -0.003 0.000 2.452 38 C HA 0.301 4.481 4.460 -0.467 0.000 0.379 38 C C 1.740 176.724 174.990 -0.011 0.000 1.275 38 C CA -0.575 58.428 59.018 -0.025 0.000 2.056 38 C CB 0.857 28.564 27.740 -0.054 0.000 2.506 38 C HN 0.511 nan 8.230 nan 0.000 0.560 39 E N 1.296 121.486 120.200 -0.017 0.000 3.122 39 E HA -0.037 4.033 4.350 -0.467 0.000 0.367 39 E C 1.142 177.736 176.600 -0.010 0.000 0.496 39 E CA 0.240 56.634 56.400 -0.009 0.000 1.980 39 E CB 0.050 29.745 29.700 -0.009 0.000 2.034 39 E HN 0.826 nan 8.360 nan 0.000 0.508 40 D N 0.193 120.586 120.400 -0.012 0.000 2.305 40 D HA -0.019 4.341 4.640 -0.467 0.000 0.206 40 D C 0.407 176.698 176.300 -0.014 0.000 0.974 40 D CA 0.400 54.395 54.000 -0.009 0.000 0.871 40 D CB 0.433 41.228 40.800 -0.007 0.000 0.947 40 D HN -0.068 nan 8.370 nan 0.000 0.516 41 V N 0.750 120.646 119.914 -0.030 0.000 2.588 41 V HA 0.610 4.450 4.120 -0.467 0.000 0.304 41 V C -0.436 175.604 176.094 -0.089 0.000 1.042 41 V CA -1.165 61.110 62.300 -0.042 0.000 0.877 41 V CB 1.724 33.526 31.823 -0.036 0.000 0.996 41 V HN 0.305 nan 8.190 nan 0.000 0.425 42 A N 2.462 125.204 122.820 -0.130 0.000 2.256 42 A HA 0.577 4.616 4.320 -0.467 0.000 0.317 42 A C -0.285 177.098 177.584 -0.334 0.000 1.318 42 A CA -0.349 51.487 52.037 -0.335 0.000 0.894 42 A CB 0.416 19.081 19.000 -0.559 0.000 1.165 42 A HN 0.774 nan 8.150 nan 0.000 0.525 43 D N 3.095 123.339 120.400 -0.260 0.000 2.558 43 D HA 0.263 4.623 4.640 -0.467 0.000 0.221 43 D C 0.385 176.620 176.300 -0.108 0.000 1.143 43 D CA -0.351 53.577 54.000 -0.121 0.000 1.010 43 D CB -0.482 40.279 40.800 -0.064 0.000 1.068 43 D HN 0.397 nan 8.370 nan 0.000 0.511 44 F N 1.351 121.338 119.950 0.062 0.000 2.095 44 F HA -0.110 4.129 4.527 -0.480 0.000 0.298 44 F C 1.687 177.543 175.800 0.094 0.000 1.104 44 F CA 1.111 59.167 58.000 0.094 0.000 1.232 44 F CB -0.498 38.587 39.000 0.142 0.000 0.987 44 F HN 0.264 nan 8.300 nan 0.000 0.475 45 D N 1.312 121.885 120.400 0.288 0.000 2.697 45 D HA -0.236 4.124 4.640 -0.467 0.000 0.235 45 D C -0.377 176.056 176.300 0.222 0.000 1.167 45 D CA 0.644 54.804 54.000 0.267 0.000 0.656 45 D CB -0.988 39.915 40.800 0.172 0.000 1.025 45 D HN 0.492 nan 8.370 nan 0.000 0.419 46 E N -0.355 119.984 120.200 0.232 0.000 2.266 46 E HA 0.508 4.578 4.350 -0.467 0.000 0.268 46 E C -0.646 175.835 176.600 -0.198 0.000 0.879 46 E CA -0.801 55.561 56.400 -0.063 0.000 0.762 46 E CB 1.529 31.152 29.700 -0.128 0.000 1.199 46 E HN 0.047 nan 8.360 nan 0.000 0.422 47 T N 2.532 116.780 114.554 -0.508 0.000 2.797 47 T HA 0.524 4.593 4.350 -0.467 0.000 0.279 47 T C -0.983 173.275 174.700 -0.737 0.000 0.991 47 T CA -0.443 61.407 62.100 -0.417 0.000 0.979 47 T CB 0.282 68.945 68.868 -0.341 0.000 0.943 47 T HN 0.194 nan 8.240 nan 0.000 0.444 48 F N 1.784 121.654 119.950 -0.134 0.000 2.546 48 F HA 0.676 5.125 4.527 -0.130 0.000 0.320 48 F C 0.633 176.199 175.800 -0.390 0.000 1.076 48 F CA -1.194 56.569 58.000 -0.396 0.000 0.928 48 F CB 1.834 40.640 39.000 -0.324 0.000 1.189 48 F HN 0.188 nan 8.300 nan 0.000 0.465 49 R N 1.909 122.078 120.500 -0.552 0.000 2.538 49 R HA 0.358 4.418 4.340 -0.467 0.000 0.292 49 R C -1.907 174.247 176.300 -0.244 0.000 1.008 49 R CA -0.743 55.217 56.100 -0.233 0.000 0.896 49 R CB 2.195 32.382 30.300 -0.189 0.000 1.187 49 R HN 0.661 nan 8.270 nan 0.000 0.440 50 W N 3.705 125.126 121.300 0.201 0.000 2.393 50 W HA 0.294 4.699 4.660 -0.425 0.000 0.315 50 W C -2.505 174.150 176.519 0.227 0.000 1.009 50 W CA -2.274 55.250 57.345 0.298 0.000 1.313 50 W CB 1.949 31.674 29.460 0.441 0.000 1.269 50 W HN 0.199 nan 8.180 nan 0.000 0.420 51 P HA 0.005 nan 4.420 nan 0.000 0.268 51 P C -0.234 177.252 177.300 0.310 0.000 1.204 51 P CA 0.233 63.489 63.100 0.259 0.000 0.768 51 P CB 0.991 32.789 31.700 0.163 0.000 0.842 52 V N 3.764 123.852 119.914 0.290 0.000 2.313 52 V HA 0.276 4.116 4.120 -0.467 0.000 0.278 52 V C 1.325 177.552 176.094 0.220 0.000 1.017 52 V CA -0.101 62.377 62.300 0.297 0.000 0.823 52 V CB 0.675 32.728 31.823 0.384 0.000 1.010 52 V HN 0.646 nan 8.190 nan 0.000 0.443 53 A N 3.928 126.850 122.820 0.171 0.000 1.917 53 A HA -0.140 3.900 4.320 -0.467 0.000 0.219 53 A C 2.192 179.860 177.584 0.141 0.000 1.182 53 A CA 2.679 54.795 52.037 0.132 0.000 0.633 53 A CB -0.081 18.975 19.000 0.094 0.000 0.819 53 A HN 0.751 nan 8.150 nan 0.000 0.448 54 S N -3.628 112.158 115.700 0.142 0.000 3.414 54 S HA 0.450 4.640 4.470 -0.467 0.000 0.193 54 S C 0.535 175.236 174.600 0.168 0.000 0.825 54 S CA 0.875 59.153 58.200 0.131 0.000 0.837 54 S CB 0.191 63.447 63.200 0.092 0.000 0.940 54 S HN 0.702 nan 8.310 nan 0.000 0.639 55 S N -0.628 115.165 115.700 0.154 0.000 2.615 55 S HA 0.673 4.863 4.470 -0.467 0.000 0.269 55 S C -2.056 172.590 174.600 0.077 0.000 1.161 55 S CA -0.730 57.564 58.200 0.156 0.000 0.817 55 S CB 1.070 64.335 63.200 0.107 0.000 1.131 55 S HN 0.423 nan 8.310 nan 0.000 0.467 56 I N 3.011 123.545 120.570 -0.060 0.000 2.406 56 I HA 0.369 4.259 4.170 -0.467 0.000 0.290 56 I C -0.692 175.356 176.117 -0.114 0.000 0.999 56 I CA -0.784 60.450 61.300 -0.110 0.000 1.124 56 I CB 1.774 39.581 38.000 -0.323 0.000 1.289 56 I HN 0.627 nan 8.210 nan 0.000 0.441 57 D N 6.055 126.424 120.400 -0.051 0.000 2.283 57 D HA 0.235 4.595 4.640 -0.467 0.000 0.248 57 D C 0.683 176.951 176.300 -0.054 0.000 1.072 57 D CA -0.679 53.292 54.000 -0.048 0.000 0.929 57 D CB 1.467 42.249 40.800 -0.029 0.000 1.182 57 D HN 0.455 nan 8.370 nan 0.000 0.433 58 R N 0.575 121.045 120.500 -0.050 0.000 2.154 58 R HA -0.218 3.842 4.340 -0.467 0.000 0.248 58 R C 1.737 178.012 176.300 -0.041 0.000 1.155 58 R CA 2.136 58.208 56.100 -0.047 0.000 0.979 58 R CB -0.415 29.864 30.300 -0.035 0.000 0.869 58 R HN 0.640 nan 8.270 nan 0.000 0.452 59 N N 0.257 118.935 118.700 -0.037 0.000 2.396 59 N HA -0.091 4.369 4.740 -0.467 0.000 0.180 59 N C -0.168 175.318 175.510 -0.039 0.000 1.028 59 N CA 0.357 53.384 53.050 -0.038 0.000 0.893 59 N CB 0.011 38.476 38.487 -0.037 0.000 0.967 59 N HN 0.180 nan 8.380 nan 0.000 0.440 60 E N 0.514 120.699 120.200 -0.025 0.000 2.398 60 E HA 0.186 4.256 4.350 -0.467 0.000 0.263 60 E C -0.724 175.881 176.600 0.009 0.000 1.046 60 E CA -0.302 56.096 56.400 -0.004 0.000 0.908 60 E CB 1.587 31.325 29.700 0.063 0.000 0.963 60 E HN -0.069 nan 8.360 nan 0.000 0.431 61 V N 3.302 123.214 119.914 -0.003 0.000 2.513 61 V HA 0.223 4.062 4.120 -0.467 0.000 0.299 61 V C -0.531 175.569 176.094 0.009 0.000 1.035 61 V CA -0.838 61.442 62.300 -0.033 0.000 0.889 61 V CB 1.507 33.282 31.823 -0.078 0.000 0.988 61 V HN 0.427 nan 8.190 nan 0.000 0.440 62 L N 4.406 125.604 121.223 -0.042 0.000 2.282 62 L HA 0.619 4.679 4.340 -0.467 0.000 0.288 62 L C -0.232 176.595 176.870 -0.071 0.000 1.033 62 L CA 0.247 55.050 54.840 -0.061 0.000 0.807 62 L CB 1.314 43.310 42.059 -0.105 0.000 1.209 62 L HN 0.826 nan 8.230 nan 0.000 0.423 63 E N 5.245 125.412 120.200 -0.056 0.000 2.187 63 E HA 0.491 4.561 4.350 -0.467 0.000 0.268 63 E C -1.510 175.090 176.600 0.000 0.000 0.896 63 E CA -0.772 55.602 56.400 -0.044 0.000 0.766 63 E CB 1.262 30.927 29.700 -0.058 0.000 1.142 63 E HN 0.566 nan 8.360 nan 0.000 0.408 64 I N 3.608 124.205 120.570 0.045 0.000 2.406 64 I HA 0.293 4.183 4.170 -0.467 0.000 0.290 64 I C -0.303 175.807 176.117 -0.012 0.000 0.999 64 I CA -0.622 60.695 61.300 0.029 0.000 1.124 64 I CB 1.401 39.459 38.000 0.097 0.000 1.289 64 I HN 0.630 nan 8.210 nan 0.000 0.441 65 Q N 5.303 125.061 119.800 -0.069 0.000 2.353 65 Q HA 0.643 4.703 4.340 -0.467 0.000 0.268 65 Q C -1.097 174.763 176.000 -0.235 0.000 1.045 65 Q CA -0.845 54.845 55.803 -0.189 0.000 0.811 65 Q CB 3.457 32.055 28.738 -0.233 0.000 1.305 65 Q HN 0.397 nan 8.270 nan 0.000 0.447 66 I N 2.508 122.876 120.570 -0.336 0.000 2.433 66 I HA 0.483 4.373 4.170 -0.467 0.000 0.292 66 I C -0.637 175.302 176.117 -0.297 0.000 1.001 66 I CA -0.481 60.727 61.300 -0.154 0.000 1.119 66 I CB 0.768 38.768 38.000 0.001 0.000 1.289 66 I HN 0.548 nan 8.210 nan 0.000 0.438 67 F N 3.269 123.308 119.950 0.148 0.000 2.577 67 F HA 0.429 4.672 4.527 -0.473 0.000 0.318 67 F C 0.523 176.435 175.800 0.187 0.000 1.065 67 F CA -0.975 57.122 58.000 0.160 0.000 0.929 67 F CB 1.274 40.389 39.000 0.193 0.000 1.237 67 F HN 0.308 nan 8.300 nan 0.000 0.468 68 N N 1.515 120.419 118.700 0.340 0.000 2.458 68 N HA 0.104 4.564 4.740 -0.467 0.000 0.270 68 N C -1.350 174.333 175.510 0.288 0.000 1.102 68 N CA -0.205 53.000 53.050 0.258 0.000 0.967 68 N CB 0.572 39.143 38.487 0.139 0.000 1.078 68 N HN 0.582 nan 8.380 nan 0.000 0.471 69 Y N 0.997 121.390 120.300 0.155 0.000 2.387 69 Y HA 0.525 4.800 4.550 -0.458 0.000 0.336 69 Y C -0.291 175.667 175.900 0.096 0.000 1.067 69 Y CA -0.394 57.781 58.100 0.125 0.000 1.114 69 Y CB 1.300 39.838 38.460 0.129 0.000 1.208 69 Y HN 0.377 nan 8.280 nan 0.000 0.458 70 S N 4.805 120.187 115.700 -0.530 0.000 2.566 70 S HA 0.243 4.433 4.470 -0.467 0.000 0.273 70 S C 0.059 174.370 174.600 -0.483 0.000 1.157 70 S CA -0.956 57.071 58.200 -0.288 0.000 0.938 70 S CB 1.008 64.189 63.200 -0.033 0.000 1.087 70 S HN 0.807 nan 8.310 nan 0.000 0.474 71 K N 2.167 122.427 120.400 -0.234 0.000 2.211 71 K HA -0.070 3.970 4.320 -0.467 0.000 0.204 71 K C 1.308 177.836 176.600 -0.120 0.000 1.047 71 K CA 1.875 58.077 56.287 -0.142 0.000 0.935 71 K CB -0.742 31.814 32.500 0.094 0.000 0.728 71 K HN 0.558 nan 8.250 nan 0.000 0.452 72 V N -2.741 117.126 119.914 -0.080 0.000 3.427 72 V HA 0.376 4.216 4.120 -0.467 0.000 0.305 72 V C 0.134 175.946 176.094 -0.470 0.000 1.412 72 V CA -0.697 61.452 62.300 -0.251 0.000 1.086 72 V CB -0.962 30.672 31.823 -0.314 0.000 0.964 72 V HN -0.009 nan 8.190 nan 0.000 0.439 73 F N 1.087 120.941 119.950 -0.161 0.000 2.579 73 F HA 0.715 4.961 4.527 -0.468 0.000 0.324 73 F C 0.908 176.616 175.800 -0.152 0.000 1.058 73 F CA -0.695 57.229 58.000 -0.126 0.000 0.944 73 F CB 1.928 40.866 39.000 -0.103 0.000 1.245 73 F HN 0.027 nan 8.300 nan 0.000 0.477 74 S N 1.256 117.012 115.700 0.092 0.000 2.572 74 S HA 0.179 4.369 4.470 -0.467 0.000 0.279 74 S C -0.206 174.417 174.600 0.039 0.000 1.341 74 S CA -1.021 57.196 58.200 0.028 0.000 1.043 74 S CB 0.196 63.419 63.200 0.040 0.000 0.887 74 S HN 0.520 nan 8.310 nan 0.000 0.516 75 N N 2.263 120.958 118.700 -0.008 0.000 2.407 75 N HA 0.100 4.560 4.740 -0.467 0.000 0.250 75 N C -0.414 175.220 175.510 0.206 0.000 1.236 75 N CA 0.371 53.452 53.050 0.052 0.000 0.879 75 N CB 0.146 38.520 38.487 -0.190 0.000 1.088 75 N HN 0.524 nan 8.380 nan 0.000 0.450 76 K N 2.099 122.671 120.400 0.286 0.000 2.339 76 K HA 0.252 4.292 4.320 -0.467 0.000 0.264 76 K C -0.398 176.394 176.600 0.319 0.000 0.986 76 K CA -0.915 55.526 56.287 0.256 0.000 0.866 76 K CB 1.481 34.057 32.500 0.126 0.000 1.103 76 K HN 0.371 nan 8.250 nan 0.000 0.441 77 L N 4.416 125.794 121.223 0.258 0.000 2.462 77 L HA 0.088 4.148 4.340 -0.467 0.000 0.272 77 L C 0.934 177.758 176.870 -0.078 0.000 1.166 77 L CA 0.693 55.495 54.840 -0.063 0.000 0.880 77 L CB 0.132 42.142 42.059 -0.082 0.000 1.142 77 L HN 0.670 nan 8.230 nan 0.000 0.473 78 I N 3.430 123.910 120.570 -0.150 0.000 2.556 78 I HA 0.307 4.197 4.170 -0.467 0.000 0.251 78 I C 1.138 177.207 176.117 -0.081 0.000 1.105 78 I CA 0.709 61.968 61.300 -0.068 0.000 1.436 78 I CB -0.145 37.838 38.000 -0.029 0.000 1.139 78 I HN 0.768 nan 8.210 nan 0.000 0.438 79 G N -0.526 108.193 108.800 -0.135 0.000 2.506 79 G HA2 0.505 4.185 3.960 -0.467 0.000 0.292 79 G HA3 0.505 4.185 3.960 -0.467 0.000 0.292 79 G C -1.390 173.444 174.900 -0.109 0.000 1.425 79 G CA -0.344 44.703 45.100 -0.088 0.000 0.788 79 G HN -0.127 nan 8.290 nan 0.000 0.490 80 T N 0.027 114.554 114.554 -0.044 0.000 2.893 80 T HA 0.632 4.702 4.350 -0.467 0.000 0.293 80 T C -1.705 173.042 174.700 0.079 0.000 1.027 80 T CA -0.307 61.779 62.100 -0.024 0.000 0.988 80 T CB 1.866 70.701 68.868 -0.054 0.000 1.043 80 T HN 0.642 nan 8.240 nan 0.000 0.461 81 F N 2.386 122.297 119.950 -0.065 0.000 2.529 81 F HA 0.715 4.961 4.527 -0.469 0.000 0.320 81 F C -0.469 175.304 175.800 -0.046 0.000 1.118 81 F CA -0.853 57.118 58.000 -0.047 0.000 0.915 81 F CB 1.246 40.223 39.000 -0.038 0.000 1.161 81 F HN 0.373 nan 8.300 nan 0.000 0.445 82 R N 6.864 126.859 120.500 -0.841 0.000 2.686 82 R HA 0.721 4.781 4.340 -0.467 0.000 0.286 82 R C -1.109 174.639 176.300 -0.920 0.000 0.969 82 R CA -1.080 54.636 56.100 -0.640 0.000 0.898 82 R CB 2.421 32.517 30.300 -0.340 0.000 1.183 82 R HN 0.849 nan 8.270 nan 0.000 0.456 83 M N 0.254 119.544 119.600 -0.517 0.000 2.501 83 M HA 0.464 4.664 4.480 -0.467 0.000 0.293 83 M C -0.498 175.709 176.300 -0.155 0.000 1.192 83 M CA -1.194 53.918 55.300 -0.314 0.000 0.886 83 M CB 2.001 34.526 32.600 -0.125 0.000 1.710 83 M HN 0.340 nan 8.290 nan 0.000 0.457 84 V N 1.204 121.050 119.914 -0.113 0.000 2.881 84 V HA 0.347 4.186 4.120 -0.467 0.000 0.303 84 V C 0.322 176.382 176.094 -0.056 0.000 1.070 84 V CA -0.518 61.738 62.300 -0.074 0.000 1.074 84 V CB 0.996 32.782 31.823 -0.063 0.000 1.012 84 V HN 1.043 nan 8.190 nan 0.000 0.482 85 L N 1.767 122.956 121.223 -0.057 0.000 2.741 85 L HA 0.169 4.229 4.340 -0.467 0.000 0.237 85 L C 2.264 179.093 176.870 -0.068 0.000 1.178 85 L CA 0.385 55.182 54.840 -0.072 0.000 0.973 85 L CB -0.268 41.722 42.059 -0.115 0.000 1.255 85 L HN 1.018 nan 8.230 nan 0.000 0.498 86 Q N 1.264 121.036 119.800 -0.048 0.000 2.045 86 Q HA -0.274 3.786 4.340 -0.467 0.000 0.206 86 Q C 1.832 177.816 176.000 -0.026 0.000 0.991 86 Q CA 1.898 57.678 55.803 -0.038 0.000 0.851 86 Q CB 0.092 28.814 28.738 -0.027 0.000 0.911 86 Q HN 0.430 nan 8.270 nan 0.000 0.418 87 K N -0.325 120.068 120.400 -0.013 0.000 2.148 87 K HA -0.083 3.957 4.320 -0.467 0.000 0.204 87 K C 2.097 178.703 176.600 0.009 0.000 1.050 87 K CA 1.219 57.508 56.287 0.003 0.000 0.942 87 K CB 0.114 32.621 32.500 0.013 0.000 0.724 87 K HN 0.152 nan 8.250 nan 0.000 0.446 88 V N 0.740 120.652 119.914 -0.002 0.000 2.379 88 V HA -0.186 3.654 4.120 -0.467 0.000 0.245 88 V C 2.242 178.350 176.094 0.024 0.000 1.044 88 V CA 1.289 63.597 62.300 0.013 0.000 1.036 88 V CB -0.218 31.596 31.823 -0.015 0.000 0.664 88 V HN 0.040 nan 8.190 nan 0.000 0.453 89 V N -0.032 119.852 119.914 -0.050 0.000 2.427 89 V HA -0.237 3.603 4.120 -0.467 0.000 0.248 89 V C 2.378 178.496 176.094 0.040 0.000 1.051 89 V CA 1.955 64.215 62.300 -0.067 0.000 1.048 89 V CB -0.575 31.153 31.823 -0.158 0.000 0.666 89 V HN 0.616 nan 8.190 nan 0.000 0.456 90 E N -0.183 120.031 120.200 0.024 0.000 2.076 90 E HA -0.140 3.930 4.350 -0.467 0.000 0.190 90 E C 1.873 178.502 176.600 0.048 0.000 0.979 90 E CA 1.141 57.562 56.400 0.034 0.000 0.807 90 E CB 0.025 29.736 29.700 0.018 0.000 0.761 90 E HN 0.660 nan 8.360 nan 0.000 0.454 91 E N -0.418 119.812 120.200 0.049 0.000 2.498 91 E HA 0.088 4.158 4.350 -0.467 0.000 0.203 91 E C 0.031 176.667 176.600 0.061 0.000 1.013 91 E CA -0.108 56.321 56.400 0.047 0.000 0.927 91 E CB 0.559 30.279 29.700 0.035 0.000 1.012 91 E HN 0.149 nan 8.360 nan 0.000 0.482 92 N N 0.741 119.497 118.700 0.093 0.000 2.927 92 N HA -0.244 4.216 4.740 -0.467 0.000 0.215 92 N C 0.308 175.872 175.510 0.090 0.000 0.868 92 N CA 1.694 54.812 53.050 0.113 0.000 1.075 92 N CB -0.656 37.873 38.487 0.070 0.000 0.989 92 N HN 0.253 nan 8.380 nan 0.000 0.609 93 R N 0.441 120.981 120.500 0.066 0.000 2.548 93 R HA 0.561 4.621 4.340 -0.467 0.000 0.280 93 R C -1.974 174.355 176.300 0.047 0.000 1.061 93 R CA -0.409 55.726 56.100 0.057 0.000 0.915 93 R CB 1.800 32.129 30.300 0.047 0.000 1.210 93 R HN -0.089 nan 8.270 nan 0.000 0.442 94 V N 2.911 122.853 119.914 0.047 0.000 2.623 94 V HA 0.286 4.126 4.120 -0.467 0.000 0.304 94 V C -0.857 175.258 176.094 0.035 0.000 1.054 94 V CA -0.843 61.480 62.300 0.039 0.000 0.882 94 V CB 1.884 33.732 31.823 0.041 0.000 1.002 94 V HN 0.763 nan 8.190 nan 0.000 0.424 95 E N 3.203 123.417 120.200 0.022 0.000 2.167 95 E HA 0.548 4.618 4.350 -0.467 0.000 0.284 95 E C -1.028 175.569 176.600 -0.004 0.000 1.016 95 E CA -0.109 56.295 56.400 0.006 0.000 0.817 95 E CB 1.569 31.269 29.700 0.000 0.000 1.080 95 E HN 0.445 nan 8.360 nan 0.000 0.397 96 V N 3.861 123.758 119.914 -0.028 0.000 2.435 96 V HA 0.533 4.373 4.120 -0.467 0.000 0.290 96 V C -0.382 175.637 176.094 -0.124 0.000 1.030 96 V CA -0.596 61.663 62.300 -0.068 0.000 0.881 96 V CB 1.697 33.460 31.823 -0.101 0.000 0.983 96 V HN 0.649 nan 8.190 nan 0.000 0.445 97 S N 3.486 119.113 115.700 -0.121 0.000 2.775 97 S HA 0.614 4.804 4.470 -0.467 0.000 0.277 97 S C -1.398 173.124 174.600 -0.130 0.000 1.156 97 S CA -0.484 57.639 58.200 -0.127 0.000 1.081 97 S CB 0.714 63.871 63.200 -0.071 0.000 1.054 97 S HN 0.893 nan 8.310 nan 0.000 0.482 98 D N 1.348 121.629 120.400 -0.199 0.000 2.671 98 D HA 0.433 4.793 4.640 -0.467 0.000 0.273 98 D C -0.671 175.559 176.300 -0.118 0.000 1.264 98 D CA -0.074 53.845 54.000 -0.134 0.000 0.788 98 D CB 1.977 42.720 40.800 -0.096 0.000 1.324 98 D HN 0.515 nan 8.370 nan 0.000 0.424 99 T N -0.632 113.916 114.554 -0.011 0.000 2.899 99 T HA 0.642 4.712 4.350 -0.467 0.000 0.284 99 T C 0.876 175.623 174.700 0.078 0.000 1.004 99 T CA -0.751 61.358 62.100 0.015 0.000 1.043 99 T CB 0.570 69.454 68.868 0.027 0.000 1.013 99 T HN 0.254 nan 8.240 nan 0.000 0.518 100 L N 1.115 122.373 121.223 0.059 0.000 2.468 100 L HA 0.470 4.530 4.340 -0.467 0.000 0.254 100 L C 0.036 176.947 176.870 0.068 0.000 1.171 100 L CA -1.211 53.683 54.840 0.090 0.000 0.809 100 L CB 0.361 42.444 42.059 0.041 0.000 1.155 100 L HN 0.469 nan 8.230 nan 0.000 0.473 101 I N 0.486 121.088 120.570 0.054 0.000 2.509 101 I HA 0.234 4.124 4.170 -0.467 0.000 0.293 101 I C -0.322 175.794 176.117 -0.001 0.000 1.020 101 I CA -0.723 60.590 61.300 0.022 0.000 1.088 101 I CB 1.507 39.513 38.000 0.010 0.000 1.267 101 I HN 0.573 nan 8.210 nan 0.000 0.430 102 D N 4.164 124.561 120.400 -0.005 0.000 2.478 102 D HA 0.057 4.416 4.640 -0.467 0.000 0.274 102 D C 0.645 176.936 176.300 -0.015 0.000 1.234 102 D CA -0.247 53.745 54.000 -0.013 0.000 1.069 102 D CB 0.573 41.368 40.800 -0.008 0.000 1.113 102 D HN 0.552 nan 8.370 nan 0.000 0.571 103 D N -1.666 118.727 120.400 -0.013 0.000 2.363 103 D HA -0.122 4.237 4.640 -0.467 0.000 0.226 103 D C 0.361 176.657 176.300 -0.007 0.000 1.020 103 D CA 0.151 54.145 54.000 -0.010 0.000 0.892 103 D CB -0.516 40.282 40.800 -0.003 0.000 0.900 103 D HN 0.262 nan 8.370 nan 0.000 0.531 104 N N 0.347 119.043 118.700 -0.006 0.000 2.234 104 N HA 0.015 4.475 4.740 -0.467 0.000 0.227 104 N C -0.403 175.103 175.510 -0.007 0.000 1.151 104 N CA -0.247 52.800 53.050 -0.005 0.000 0.865 104 N CB -0.289 38.196 38.487 -0.002 0.000 1.066 104 N HN -0.129 nan 8.380 nan 0.000 0.515 105 N N -1.033 117.661 118.700 -0.010 0.000 2.800 105 N HA -0.187 4.273 4.740 -0.467 0.000 0.250 105 N C -0.754 174.753 175.510 -0.005 0.000 1.078 105 N CA 0.989 54.032 53.050 -0.010 0.000 0.804 105 N CB -1.564 36.916 38.487 -0.013 0.000 1.135 105 N HN 0.405 nan 8.380 nan 0.000 0.565 106 A N 0.096 122.914 122.820 -0.002 0.000 2.327 106 A HA 0.638 4.678 4.320 -0.467 0.000 0.283 106 A C 0.581 178.168 177.584 0.006 0.000 1.127 106 A CA -0.446 51.592 52.037 0.002 0.000 0.810 106 A CB 0.500 19.501 19.000 0.001 0.000 1.066 106 A HN 0.258 nan 8.150 nan 0.000 0.492 107 I N 3.234 123.809 120.570 0.009 0.000 2.396 107 I HA 0.204 4.093 4.170 -0.467 0.000 0.289 107 I C 0.324 176.449 176.117 0.013 0.000 1.056 107 I CA 0.207 61.516 61.300 0.016 0.000 1.365 107 I CB 0.260 38.271 38.000 0.017 0.000 1.407 107 I HN 0.597 nan 8.210 nan 0.000 0.509 108 I N 2.922 123.501 120.570 0.015 0.000 2.822 108 I HA 0.413 4.303 4.170 -0.467 0.000 0.312 108 I C 0.821 176.944 176.117 0.011 0.000 1.011 108 I CA -0.935 60.371 61.300 0.010 0.000 1.105 108 I CB 1.395 39.400 38.000 0.008 0.000 1.291 108 I HN 0.483 nan 8.210 nan 0.000 0.474 109 K N 0.682 121.086 120.400 0.007 0.000 2.148 109 K HA 0.017 4.057 4.320 -0.467 0.000 0.204 109 K C 0.338 176.941 176.600 0.004 0.000 1.050 109 K CA 0.903 57.193 56.287 0.005 0.000 0.942 109 K CB -0.251 32.252 32.500 0.004 0.000 0.724 109 K HN 0.725 nan 8.250 nan 0.000 0.446 110 T N 2.315 116.873 114.554 0.007 0.000 2.866 110 T HA -0.001 4.069 4.350 -0.467 0.000 0.293 110 T C 0.290 174.991 174.700 0.001 0.000 1.005 110 T CA -0.005 62.100 62.100 0.008 0.000 1.162 110 T CB 0.487 69.364 68.868 0.015 0.000 0.968 110 T HN 0.238 nan 8.240 nan 0.000 0.530 111 S N 3.373 119.069 115.700 -0.008 0.000 2.638 111 S HA 0.807 4.997 4.470 -0.467 0.000 0.302 111 S C -0.800 173.771 174.600 -0.048 0.000 1.096 111 S CA -1.166 57.013 58.200 -0.036 0.000 0.953 111 S CB 1.680 64.856 63.200 -0.040 0.000 1.107 111 S HN 0.753 nan 8.310 nan 0.000 0.503 112 L N 0.774 121.927 121.223 -0.116 0.000 2.381 112 L HA 0.841 4.901 4.340 -0.467 0.000 0.268 112 L C -0.887 175.886 176.870 -0.162 0.000 0.997 112 L CA -0.344 54.419 54.840 -0.128 0.000 0.818 112 L CB 2.168 44.111 42.059 -0.193 0.000 1.310 112 L HN 0.824 nan 8.230 nan 0.000 0.416 113 S N 6.153 121.793 115.700 -0.100 0.000 2.519 113 S HA 0.836 5.026 4.470 -0.467 0.000 0.309 113 S C -0.666 173.876 174.600 -0.097 0.000 1.100 113 S CA -0.668 57.471 58.200 -0.103 0.000 1.059 113 S CB 0.908 64.065 63.200 -0.072 0.000 1.008 113 S HN 0.789 nan 8.310 nan 0.000 0.478 114 M N 2.821 122.358 119.600 -0.104 0.000 2.603 114 M HA 0.597 4.797 4.480 -0.467 0.000 0.275 114 M C -1.719 174.559 176.300 -0.037 0.000 1.226 114 M CA -0.732 54.526 55.300 -0.070 0.000 0.870 114 M CB 1.829 34.422 32.600 -0.012 0.000 1.716 114 M HN 0.528 nan 8.290 nan 0.000 0.482 115 E N 1.755 121.957 120.200 0.004 0.000 2.187 115 E HA 0.669 4.739 4.350 -0.467 0.000 0.268 115 E C -1.926 174.735 176.600 0.102 0.000 0.896 115 E CA -0.834 55.596 56.400 0.050 0.000 0.766 115 E CB 2.407 32.146 29.700 0.065 0.000 1.142 115 E HN 0.656 nan 8.360 nan 0.000 0.408 116 V N 4.943 124.908 119.914 0.085 0.000 2.448 116 V HA 0.526 4.366 4.120 -0.467 0.000 0.295 116 V C -0.227 175.919 176.094 0.087 0.000 1.025 116 V CA -0.722 61.633 62.300 0.092 0.000 0.859 116 V CB 1.518 33.379 31.823 0.064 0.000 0.988 116 V HN 0.668 nan 8.190 nan 0.000 0.431 117 R N 2.923 123.485 120.500 0.104 0.000 2.686 117 R HA 0.556 4.616 4.340 -0.467 0.000 0.286 117 R C -1.782 174.613 176.300 0.158 0.000 0.969 117 R CA -0.839 55.326 56.100 0.109 0.000 0.898 117 R CB 2.599 32.950 30.300 0.085 0.000 1.183 117 R HN 0.697 nan 8.270 nan 0.000 0.456 118 Y N 3.534 123.838 120.300 0.007 0.000 2.328 118 Y HA 0.280 4.547 4.550 -0.471 0.000 0.333 118 Y C -0.924 174.988 175.900 0.020 0.000 0.958 118 Y CA -0.352 57.752 58.100 0.006 0.000 1.167 118 Y CB 1.072 39.528 38.460 -0.008 0.000 1.151 118 Y HN 0.632 nan 8.280 nan 0.000 0.470 119 Q N 3.924 123.543 119.800 -0.303 0.000 2.630 119 Q HA 0.813 4.873 4.340 -0.467 0.000 0.295 119 Q C -1.602 174.256 176.000 -0.236 0.000 0.944 119 Q CA -1.363 54.295 55.803 -0.243 0.000 0.766 119 Q CB 1.284 29.971 28.738 -0.085 0.000 1.471 119 Q HN 0.785 nan 8.270 nan 0.000 0.416 120 A N 0.671 123.392 122.820 -0.165 0.000 2.520 120 A HA 0.448 4.488 4.320 -0.467 0.000 0.245 120 A C 1.201 178.753 177.584 -0.053 0.000 1.072 120 A CA 0.459 52.433 52.037 -0.105 0.000 0.761 120 A CB 0.089 19.037 19.000 -0.086 0.000 1.004 120 A HN 0.993 nan 8.150 nan 0.000 0.499 121 A N 2.560 125.373 122.820 -0.013 0.000 1.917 121 A HA -0.200 3.840 4.320 -0.467 0.000 0.219 121 A C 1.488 179.072 177.584 0.000 0.000 1.182 121 A CA 2.094 54.139 52.037 0.013 0.000 0.633 121 A CB -0.643 18.392 19.000 0.057 0.000 0.819 121 A HN 0.952 nan 8.150 nan 0.000 0.448 122 D N -2.141 118.259 120.400 -0.001 0.000 2.352 122 D HA 0.287 4.647 4.640 -0.467 0.000 0.232 122 D C 1.145 177.435 176.300 -0.018 0.000 1.055 122 D CA 1.018 55.014 54.000 -0.006 0.000 0.891 122 D CB -0.653 40.145 40.800 -0.003 0.000 0.897 122 D HN 0.866 nan 8.370 nan 0.000 0.529 123 G N -0.429 108.357 108.800 -0.023 0.000 2.199 123 G HA2 -0.214 3.466 3.960 -0.467 0.000 0.254 123 G HA3 -0.214 3.466 3.960 -0.467 0.000 0.254 123 G C 0.485 175.368 174.900 -0.028 0.000 0.982 123 G CA 0.838 45.923 45.100 -0.025 0.000 0.632 123 G HN 1.339 nan 8.290 nan 0.000 0.529 124 T N 0.000 114.534 114.554 -0.033 0.000 3.816 124 T HA 0.000 4.070 4.350 -0.467 0.000 0.228 124 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 124 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 124 T HN 0.000 nan 8.240 nan 0.000 0.658