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 1ogy_1_J DATA FIRST_RESID 2 DATA SEQUENCE DAPRLTGADR PMSEVAAPPL PETITDDRRV GRNYPEQPPV IPHSIEGYQL DATA SEQUENCE SVNANRCLEC HRRQYSGLVA APMISITHFQ DREGQMLADV SPRRYFCTAC DATA SEQUENCE HVPQTNAQPL VTNEFRDMLT LMPASNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.002 0.000 2.045 2 D CA 0.000 54.001 54.000 0.002 0.000 0.868 2 D CB 0.000 40.802 40.800 0.003 0.000 0.688 3 A N 2.080 124.901 122.820 0.002 0.000 2.548 3 A HA 0.928 5.248 4.320 -0.000 0.000 0.262 3 A C -2.493 175.093 177.584 0.002 0.000 1.271 3 A CA -1.382 50.656 52.037 0.002 0.000 0.839 3 A CB 0.235 19.236 19.000 0.001 0.000 1.381 3 A HN 0.379 nan 8.150 nan 0.000 0.468 4 P HA -0.104 nan 4.420 nan 0.000 0.245 4 P C -0.648 176.653 177.300 0.002 0.000 1.123 4 P CA 0.144 63.245 63.100 0.002 0.000 0.853 4 P CB -0.171 31.530 31.700 0.002 0.000 0.786 5 R N 3.346 123.848 120.500 0.003 0.000 4.509 5 R HA -0.158 4.182 4.340 -0.000 0.000 0.132 5 R C 1.505 177.806 176.300 0.002 0.000 0.287 5 R CA 0.366 56.468 56.100 0.003 0.000 0.855 5 R CB -1.069 29.233 30.300 0.004 0.000 1.022 5 R HN 0.574 nan 8.270 nan 0.000 0.241 6 L N 1.114 122.339 121.223 0.002 0.000 2.651 6 L HA -0.188 4.152 4.340 -0.000 0.000 0.236 6 L C 1.862 178.733 176.870 0.001 0.000 1.173 6 L CA 1.664 56.505 54.840 0.001 0.000 0.843 6 L CB -0.891 41.169 42.059 0.001 0.000 0.964 6 L HN 0.551 nan 8.230 nan 0.000 0.454 7 T N -3.917 110.638 114.554 0.002 0.000 2.983 7 T HA 0.081 4.431 4.350 -0.000 0.000 0.250 7 T C 1.743 176.445 174.700 0.002 0.000 1.037 7 T CA 0.750 62.851 62.100 0.003 0.000 1.142 7 T CB -0.004 68.866 68.868 0.004 0.000 0.876 7 T HN 0.359 nan 8.240 nan 0.000 0.455 8 G N 0.576 109.378 108.800 0.003 0.000 2.848 8 G HA2 0.513 4.472 3.960 -0.000 0.000 0.213 8 G HA3 0.513 4.472 3.960 -0.000 0.000 0.213 8 G C 0.440 175.341 174.900 0.002 0.000 1.101 8 G CA 0.101 45.203 45.100 0.002 0.000 0.778 8 G HN 1.016 nan 8.290 nan 0.000 0.536 9 A N 0.752 123.573 122.820 0.002 0.000 1.442 9 A HA -0.087 4.232 4.320 -0.000 0.000 0.220 9 A C 0.020 177.605 177.584 0.001 0.000 1.100 9 A CA 0.590 52.628 52.037 0.001 0.000 0.549 9 A CB -1.281 17.720 19.000 0.001 0.000 1.361 9 A HN 0.436 nan 8.150 nan 0.000 0.179 10 D N 1.706 122.107 120.400 0.001 0.000 2.472 10 D HA 0.454 5.094 4.640 -0.000 0.000 0.237 10 D C 1.394 177.694 176.300 0.001 0.000 1.141 10 D CA 1.274 55.275 54.000 0.001 0.000 0.875 10 D CB 0.432 41.233 40.800 0.001 0.000 1.192 10 D HN 1.866 nan 8.370 nan 0.000 0.450 11 R N 3.296 123.797 120.500 0.001 0.000 1.545 11 R HA -0.118 4.222 4.340 -0.000 0.000 0.183 11 R C -1.795 174.505 176.300 0.001 0.000 0.533 11 R CA 0.643 56.743 56.100 0.001 0.000 0.364 11 R CB -2.475 27.825 30.300 0.001 0.000 1.620 11 R HN 0.569 nan 8.270 nan 0.000 0.571 12 P HA -0.224 nan 4.420 nan 0.000 0.267 12 P C 0.796 178.097 177.300 0.000 0.000 1.145 12 P CA 1.387 64.487 63.100 0.001 0.000 0.753 12 P CB 0.148 31.848 31.700 0.001 0.000 0.748 13 M N -0.991 118.609 119.600 0.000 0.000 2.901 13 M HA -0.291 4.189 4.480 -0.000 0.000 0.182 13 M C 1.566 177.866 176.300 0.000 0.000 0.641 13 M CA 1.499 56.799 55.300 0.000 0.000 0.689 13 M CB -2.490 30.110 32.600 0.000 0.000 2.484 13 M HN 0.484 nan 8.290 nan 0.000 0.302 14 S N 1.265 116.966 115.700 0.000 0.000 2.359 14 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 14 S C 0.595 175.195 174.600 0.000 0.000 1.039 14 S CA 2.484 60.684 58.200 0.000 0.000 1.042 14 S CB 0.126 63.326 63.200 0.001 0.000 0.915 14 S HN 0.722 nan 8.310 nan 0.000 0.439 15 E N -1.410 118.790 120.200 0.000 0.000 5.283 15 E HA 0.094 4.444 4.350 -0.000 0.000 0.356 15 E C -1.841 174.759 176.600 0.001 0.000 1.060 15 E CA -0.233 56.167 56.400 0.000 0.000 0.937 15 E CB -0.744 28.956 29.700 0.000 0.000 1.033 15 E HN 0.134 nan 8.360 nan 0.000 0.636 16 V N 2.588 122.503 119.914 0.001 0.000 2.680 16 V HA 0.927 5.047 4.120 -0.000 0.000 0.309 16 V C 0.446 176.541 176.094 0.001 0.000 1.052 16 V CA -0.307 61.994 62.300 0.001 0.000 0.908 16 V CB 1.764 33.588 31.823 0.001 0.000 1.001 16 V HN 0.874 nan 8.190 nan 0.000 0.431 17 A N 2.825 125.645 122.820 0.001 0.000 2.331 17 A HA 0.800 5.120 4.320 -0.000 0.000 0.283 17 A C 0.338 177.922 177.584 0.001 0.000 1.142 17 A CA -0.060 51.978 52.037 0.001 0.000 0.812 17 A CB 0.639 19.640 19.000 0.001 0.000 1.074 17 A HN 1.407 nan 8.150 nan 0.000 0.497 18 A N 4.481 127.301 122.820 0.000 0.000 2.252 18 A HA 0.638 4.958 4.320 -0.000 0.000 0.309 18 A C -2.025 175.559 177.584 0.000 0.000 1.285 18 A CA -1.312 50.726 52.037 0.000 0.000 0.900 18 A CB -0.590 18.410 19.000 0.000 0.000 1.157 18 A HN 0.718 nan 8.150 nan 0.000 0.536 19 P HA 0.207 nan 4.420 nan 0.000 0.270 19 P C -2.257 175.042 177.300 -0.000 0.000 1.221 19 P CA -0.444 62.656 63.100 0.000 0.000 0.788 19 P CB -0.041 31.659 31.700 0.001 0.000 0.904 20 P HA 0.148 nan 4.420 nan 0.000 0.278 20 P C -0.376 176.923 177.300 -0.001 0.000 1.238 20 P CA -0.298 62.801 63.100 -0.001 0.000 0.794 20 P CB 0.615 32.314 31.700 -0.001 0.000 0.955 21 L N 3.420 124.642 121.223 -0.001 0.000 2.653 21 L HA -0.029 4.311 4.340 -0.000 0.000 0.288 21 L C -1.617 175.252 176.870 -0.002 0.000 1.243 21 L CA -0.805 54.034 54.840 -0.002 0.000 0.906 21 L CB -0.886 41.171 42.059 -0.003 0.000 1.154 21 L HN 0.339 nan 8.230 nan 0.000 0.498 22 P HA 0.197 nan 4.420 nan 0.000 0.281 22 P C -1.206 176.092 177.300 -0.003 0.000 1.249 22 P CA -0.758 62.340 63.100 -0.002 0.000 0.810 22 P CB 0.709 32.408 31.700 -0.002 0.000 1.008 23 E N -0.007 120.191 120.200 -0.003 0.000 2.216 23 E HA 0.364 4.714 4.350 -0.000 0.000 0.279 23 E C -0.651 175.946 176.600 -0.005 0.000 0.997 23 E CA -0.826 55.571 56.400 -0.005 0.000 0.817 23 E CB 0.328 30.025 29.700 -0.004 0.000 1.096 23 E HN 0.214 nan 8.360 nan 0.000 0.393 24 T N 2.969 117.519 114.554 -0.007 0.000 2.906 24 T HA 0.086 4.436 4.350 -0.000 0.000 0.320 24 T C 0.497 175.193 174.700 -0.006 0.000 1.088 24 T CA 0.011 62.106 62.100 -0.008 0.000 1.120 24 T CB 0.187 69.048 68.868 -0.011 0.000 1.000 24 T HN 0.397 nan 8.240 nan 0.000 0.550 25 I N 2.827 123.394 120.570 -0.006 0.000 2.291 25 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 25 I C 1.072 177.191 176.117 0.003 0.000 1.050 25 I CA -0.281 61.017 61.300 -0.003 0.000 1.245 25 I CB 0.978 38.974 38.000 -0.007 0.000 1.405 25 I HN 0.727 nan 8.210 nan 0.000 0.478 26 T N 2.038 116.598 114.554 0.011 0.000 3.065 26 T HA -0.027 4.323 4.350 -0.000 0.000 0.252 26 T C 0.502 175.223 174.700 0.035 0.000 1.099 26 T CA -0.081 62.036 62.100 0.028 0.000 1.063 26 T CB -0.438 68.440 68.868 0.018 0.000 0.948 26 T HN 0.725 nan 8.240 nan 0.000 0.506 27 D N 2.465 122.877 120.400 0.020 0.000 2.368 27 D HA -0.069 4.571 4.640 -0.000 0.000 0.268 27 D C 0.162 176.477 176.300 0.025 0.000 1.298 27 D CA -0.048 53.963 54.000 0.019 0.000 0.938 27 D CB 0.179 40.984 40.800 0.010 0.000 1.101 27 D HN 0.076 nan 8.370 nan 0.000 0.509 28 D N 3.614 124.038 120.400 0.041 0.000 2.629 28 D HA -0.072 4.568 4.640 -0.000 0.000 0.259 28 D C -0.016 176.303 176.300 0.031 0.000 1.305 28 D CA 0.428 54.462 54.000 0.056 0.000 0.937 28 D CB -0.034 40.811 40.800 0.076 0.000 1.055 28 D HN 0.459 nan 8.370 nan 0.000 0.471 29 R N 0.848 121.355 120.500 0.012 0.000 2.202 29 R HA 0.274 4.614 4.340 -0.000 0.000 0.334 29 R C 0.371 176.664 176.300 -0.011 0.000 1.036 29 R CA -0.563 55.539 56.100 0.002 0.000 0.878 29 R CB 1.204 31.504 30.300 0.000 0.000 1.067 29 R HN -0.039 nan 8.270 nan 0.000 0.457 30 R N 1.220 121.712 120.500 -0.012 0.000 2.698 30 R HA -0.039 4.301 4.340 -0.000 0.000 0.266 30 R C 0.912 177.198 176.300 -0.023 0.000 1.026 30 R CA -0.101 55.983 56.100 -0.025 0.000 1.102 30 R CB 0.503 30.792 30.300 -0.019 0.000 0.978 30 R HN 0.412 nan 8.270 nan 0.000 0.436 31 V N 0.870 120.766 119.914 -0.031 0.000 2.795 31 V HA 0.213 4.333 4.120 -0.000 0.000 0.243 31 V C 0.765 176.848 176.094 -0.018 0.000 1.069 31 V CA 0.958 63.244 62.300 -0.023 0.000 1.089 31 V CB -0.197 31.611 31.823 -0.026 0.000 0.756 31 V HN 1.105 nan 8.190 nan 0.000 0.471 32 G N 1.275 110.061 108.800 -0.024 0.000 3.421 32 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 32 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 32 G C -0.631 174.253 174.900 -0.026 0.000 1.056 32 G CA -0.613 44.475 45.100 -0.019 0.000 0.891 32 G HN 0.477 nan 8.290 nan 0.000 0.514 33 R N 1.726 122.201 120.500 -0.041 0.000 2.843 33 R HA 0.701 5.041 4.340 -0.000 0.000 0.232 33 R C 1.158 177.433 176.300 -0.043 0.000 1.305 33 R CA -0.905 55.147 56.100 -0.080 0.000 1.096 33 R CB 0.778 30.985 30.300 -0.155 0.000 1.455 33 R HN 0.385 nan 8.270 nan 0.000 0.520 34 N N -0.821 117.838 118.700 -0.067 0.000 2.463 34 N HA 0.071 4.811 4.740 -0.000 0.000 0.183 34 N C -0.612 175.010 175.510 0.186 0.000 1.064 34 N CA 0.585 53.699 53.050 0.107 0.000 0.879 34 N CB 0.544 39.239 38.487 0.347 0.000 1.148 34 N HN 0.462 nan 8.380 nan 0.000 0.451 35 Y N -0.332 120.038 120.300 0.117 0.000 2.553 35 Y HA 0.681 5.231 4.550 -0.000 0.000 0.347 35 Y C -2.739 173.200 175.900 0.066 0.000 1.019 35 Y CA -2.716 55.439 58.100 0.093 0.000 1.032 35 Y CB 0.046 38.575 38.460 0.116 0.000 1.284 35 Y HN -0.200 nan 8.280 nan 0.000 0.466 36 P HA -0.025 nan 4.420 nan 0.000 0.278 36 P C -0.122 177.265 177.300 0.144 0.000 1.270 36 P CA 0.293 63.461 63.100 0.114 0.000 0.800 36 P CB 0.356 32.124 31.700 0.113 0.000 1.142 37 E N -2.961 117.303 120.200 0.107 0.000 2.960 37 E HA -0.309 4.041 4.350 -0.000 0.000 0.268 37 E C 0.252 176.904 176.600 0.086 0.000 1.104 37 E CA 0.823 57.293 56.400 0.115 0.000 0.773 37 E CB -1.027 28.762 29.700 0.149 0.000 1.383 37 E HN 0.529 nan 8.360 nan 0.000 0.451 38 Q N 1.295 121.022 119.800 -0.122 0.000 2.377 38 Q HA 0.205 4.545 4.340 -0.000 0.000 0.249 38 Q C -2.269 173.656 176.000 -0.125 0.000 1.005 38 Q CA -2.019 53.578 55.803 -0.344 0.000 0.912 38 Q CB 0.854 29.041 28.738 -0.918 0.000 1.223 38 Q HN -0.135 nan 8.270 nan 0.000 0.459 39 P HA 0.013 nan 4.420 nan 0.000 0.258 39 P C -2.455 174.912 177.300 0.112 0.000 1.172 39 P CA -0.657 62.486 63.100 0.072 0.000 0.762 39 P CB 0.074 31.751 31.700 -0.038 0.000 0.764 40 P HA 0.001 nan 4.420 nan 0.000 0.266 40 P C 0.145 177.473 177.300 0.046 0.000 1.193 40 P CA 0.159 63.274 63.100 0.024 0.000 0.770 40 P CB 0.368 32.027 31.700 -0.068 0.000 0.836 41 V N 4.230 124.131 119.914 -0.021 0.000 2.644 41 V HA 0.190 4.310 4.120 -0.000 0.000 0.295 41 V C 0.670 176.703 176.094 -0.102 0.000 1.053 41 V CA -0.487 61.796 62.300 -0.028 0.000 0.987 41 V CB 0.880 32.684 31.823 -0.033 0.000 1.006 41 V HN 0.347 nan 8.190 nan 0.000 0.472 42 I N 7.578 128.074 120.570 -0.122 0.000 2.421 42 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 42 I C -1.134 174.830 176.117 -0.256 0.000 1.089 42 I CA -1.126 60.015 61.300 -0.265 0.000 1.354 42 I CB 1.104 38.965 38.000 -0.231 0.000 1.413 42 I HN 0.551 nan 8.210 nan 0.000 0.513 43 P HA -0.040 nan 4.420 nan 0.000 0.245 43 P C -0.227 177.025 177.300 -0.079 0.000 1.212 43 P CA 0.901 63.911 63.100 -0.149 0.000 0.774 43 P CB -0.005 31.637 31.700 -0.096 0.000 0.999 44 H N -2.322 116.757 119.070 0.015 0.000 2.995 44 H HA 0.646 5.202 4.556 -0.000 0.000 0.305 44 H C -0.193 175.125 175.328 -0.016 0.000 1.510 44 H CA -1.226 54.830 56.048 0.014 0.000 1.376 44 H CB -0.141 29.652 29.762 0.053 0.000 1.918 44 H HN -0.263 nan 8.280 nan 0.000 0.709 45 S N -1.380 114.445 115.700 0.209 0.000 2.632 45 S HA 0.336 4.806 4.470 -0.000 0.000 0.267 45 S C 0.665 175.217 174.600 -0.081 0.000 1.276 45 S CA -0.518 57.691 58.200 0.016 0.000 0.998 45 S CB -0.020 63.118 63.200 -0.102 0.000 0.953 45 S HN 0.586 nan 8.310 nan 0.000 0.547 46 I N 0.744 121.204 120.570 -0.183 0.000 3.345 46 I HA 0.101 4.271 4.170 -0.000 0.000 0.258 46 I C 1.693 177.546 176.117 -0.439 0.000 1.134 46 I CA -0.063 61.084 61.300 -0.255 0.000 1.457 46 I CB -0.506 37.477 38.000 -0.028 0.000 1.425 46 I HN 0.605 nan 8.210 nan 0.000 0.461 47 E N 0.832 120.894 120.200 -0.230 0.000 3.620 47 E HA -0.362 3.988 4.350 -0.000 0.000 0.492 47 E C 1.629 178.161 176.600 -0.113 0.000 1.638 47 E CA 2.251 58.555 56.400 -0.161 0.000 1.200 47 E CB -1.604 27.999 29.700 -0.162 0.000 1.103 47 E HN 0.556 nan 8.360 nan 0.000 0.359 48 G N 0.256 108.979 108.800 -0.128 0.000 2.679 48 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.212 48 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.212 48 G C 0.504 175.521 174.900 0.194 0.000 1.137 48 G CA 0.156 45.273 45.100 0.028 0.000 0.787 48 G HN 0.292 nan 8.290 nan 0.000 0.534 49 Y N 0.588 120.891 120.300 0.006 0.000 2.544 49 Y HA 0.123 4.672 4.550 -0.000 0.000 0.330 49 Y C 0.905 176.809 175.900 0.006 0.000 1.136 49 Y CA -0.625 57.475 58.100 -0.000 0.000 1.417 49 Y CB 0.513 38.974 38.460 0.002 0.000 1.229 49 Y HN 0.086 nan 8.280 nan 0.000 0.532 50 Q N 4.654 124.542 119.800 0.147 0.000 2.282 50 Q HA 0.521 4.861 4.340 -0.000 0.000 0.260 50 Q C -1.753 174.258 176.000 0.018 0.000 0.964 50 Q CA -0.757 55.096 55.803 0.083 0.000 0.880 50 Q CB 1.132 29.909 28.738 0.066 0.000 1.286 50 Q HN 0.722 nan 8.270 nan 0.000 0.445 51 L N 3.861 125.104 121.223 0.033 0.000 2.388 51 L HA 0.487 4.827 4.340 -0.000 0.000 0.267 51 L C -0.717 176.206 176.870 0.088 0.000 0.995 51 L CA -0.348 54.438 54.840 -0.091 0.000 0.864 51 L CB 1.499 43.499 42.059 -0.098 0.000 1.216 51 L HN 0.835 nan 8.230 nan 0.000 0.430 52 S N 0.821 116.574 115.700 0.090 0.000 2.819 52 S HA 0.450 4.920 4.470 -0.000 0.000 0.299 52 S C 0.782 175.544 174.600 0.270 0.000 1.192 52 S CA -0.551 57.797 58.200 0.246 0.000 0.847 52 S CB 1.411 64.710 63.200 0.165 0.000 1.224 52 S HN 0.107 nan 8.310 nan 0.000 0.537 53 V N 0.981 121.026 119.914 0.219 0.000 2.626 53 V HA -0.048 4.072 4.120 -0.000 0.000 0.252 53 V C 1.552 177.689 176.094 0.073 0.000 1.067 53 V CA 1.657 64.031 62.300 0.123 0.000 1.081 53 V CB -1.250 30.625 31.823 0.087 0.000 0.686 53 V HN 0.787 nan 8.190 nan 0.000 0.468 54 N N 0.314 119.069 118.700 0.091 0.000 2.322 54 N HA 0.417 5.157 4.740 -0.000 0.000 0.181 54 N C 0.459 176.012 175.510 0.071 0.000 1.088 54 N CA 0.979 54.067 53.050 0.062 0.000 0.885 54 N CB 1.274 39.789 38.487 0.047 0.000 1.013 54 N HN 0.582 nan 8.380 nan 0.000 0.472 55 A N 0.330 123.207 122.820 0.095 0.000 2.594 55 A HA 0.511 4.831 4.320 -0.000 0.000 0.295 55 A C -1.504 176.081 177.584 0.001 0.000 1.071 55 A CA -0.697 51.374 52.037 0.056 0.000 0.685 55 A CB 1.625 20.637 19.000 0.019 0.000 1.285 55 A HN 0.038 nan 8.150 nan 0.000 0.405 56 N N 0.452 119.104 118.700 -0.079 0.000 2.609 56 N HA 0.150 4.890 4.740 -0.000 0.000 0.268 56 N C 0.465 175.861 175.510 -0.189 0.000 1.106 56 N CA -0.427 52.467 53.050 -0.260 0.000 0.823 56 N CB 1.567 39.760 38.487 -0.490 0.000 1.263 56 N HN 0.694 nan 8.380 nan 0.000 0.533 57 R N 2.026 122.418 120.500 -0.179 0.000 2.117 57 R HA -0.096 4.244 4.340 -0.000 0.000 0.243 57 R C 1.593 177.732 176.300 -0.268 0.000 1.143 57 R CA 2.320 58.269 56.100 -0.251 0.000 0.968 57 R CB -0.881 29.205 30.300 -0.355 0.000 0.863 57 R HN 0.713 nan 8.270 nan 0.000 0.444 58 C N -0.339 118.846 119.300 -0.193 0.000 2.429 58 C HA 0.004 4.464 4.460 -0.000 0.000 0.277 58 C C 2.399 177.384 174.990 -0.008 0.000 1.262 58 C CA 0.239 59.213 59.018 -0.074 0.000 1.733 58 C CB -1.240 26.466 27.740 -0.058 0.000 2.010 58 C HN 0.423 nan 8.230 nan 0.000 0.483 59 L N 1.130 122.314 121.223 -0.065 0.000 2.633 59 L HA -0.071 4.269 4.340 -0.000 0.000 0.235 59 L C 2.504 179.358 176.870 -0.026 0.000 1.163 59 L CA 0.936 55.766 54.840 -0.017 0.000 0.859 59 L CB -0.670 41.370 42.059 -0.032 0.000 0.973 59 L HN 0.503 nan 8.230 nan 0.000 0.451 60 E N -1.140 119.019 120.200 -0.069 0.000 2.230 60 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 60 E C 1.809 178.350 176.600 -0.098 0.000 0.987 60 E CA 0.831 57.179 56.400 -0.086 0.000 0.841 60 E CB 0.206 29.830 29.700 -0.126 0.000 0.783 60 E HN 0.558 nan 8.360 nan 0.000 0.481 61 C N -0.607 118.627 119.300 -0.110 0.000 3.123 61 C HA 0.141 4.601 4.460 -0.000 0.000 0.399 61 C C 0.822 175.630 174.990 -0.302 0.000 1.320 61 C CA -0.367 58.528 59.018 -0.205 0.000 1.949 61 C CB -0.095 27.492 27.740 -0.255 0.000 2.692 61 C HN 0.306 nan 8.230 nan 0.000 0.623 62 H N 2.977 122.014 119.070 -0.056 0.000 2.741 62 H HA 0.397 4.953 4.556 -0.000 0.000 0.261 62 H C 0.092 175.413 175.328 -0.012 0.000 1.365 62 H CA 0.369 56.392 56.048 -0.042 0.000 1.266 62 H CB 0.171 29.902 29.762 -0.051 0.000 1.485 62 H HN 0.636 nan 8.280 nan 0.000 0.529 63 R N 1.078 121.603 120.500 0.040 0.000 2.781 63 R HA 0.622 4.962 4.340 -0.000 0.000 0.268 63 R C -0.984 175.351 176.300 0.059 0.000 1.047 63 R CA -1.142 55.013 56.100 0.092 0.000 0.925 63 R CB 2.194 32.527 30.300 0.056 0.000 1.246 63 R HN 0.166 nan 8.270 nan 0.000 0.456 64 R N -0.075 120.497 120.500 0.121 0.000 2.599 64 R HA 0.404 4.744 4.340 -0.000 0.000 0.295 64 R C -0.815 175.372 176.300 -0.188 0.000 0.963 64 R CA -0.622 55.443 56.100 -0.059 0.000 0.883 64 R CB 2.031 32.305 30.300 -0.042 0.000 1.171 64 R HN 0.758 nan 8.270 nan 0.000 0.450 65 Q N 2.049 121.652 119.800 -0.327 0.000 2.230 65 Q HA 0.404 4.744 4.340 -0.000 0.000 0.253 65 Q C -0.997 174.708 176.000 -0.492 0.000 0.919 65 Q CA -0.083 55.566 55.803 -0.258 0.000 0.908 65 Q CB 0.948 29.603 28.738 -0.137 0.000 1.245 65 Q HN 0.750 nan 8.270 nan 0.000 0.437 66 Y N 0.203 120.525 120.300 0.037 0.000 2.560 66 Y HA 0.273 4.823 4.550 -0.000 0.000 0.101 66 Y C 1.878 177.791 175.900 0.022 0.000 0.908 66 Y CA 0.479 58.600 58.100 0.035 0.000 1.810 66 Y CB -0.009 38.483 38.460 0.053 0.000 1.135 66 Y HN 0.986 nan 8.280 nan 0.000 0.244 67 S N 0.843 116.674 115.700 0.219 0.000 3.246 67 S HA -0.203 4.267 4.470 -0.000 0.000 0.397 67 S C 1.195 175.843 174.600 0.079 0.000 0.944 67 S CA 1.226 59.494 58.200 0.113 0.000 1.198 67 S CB -2.020 61.227 63.200 0.077 0.000 0.874 67 S HN 1.856 nan 8.310 nan 0.000 0.459 68 G N -0.817 108.038 108.800 0.093 0.000 2.253 68 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 68 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 68 G C 0.058 174.977 174.900 0.033 0.000 0.998 68 G CA 0.209 45.344 45.100 0.058 0.000 0.621 68 G HN 0.963 nan 8.290 nan 0.000 0.524 69 L N 0.567 121.802 121.223 0.020 0.000 2.439 69 L HA 0.690 5.030 4.340 -0.000 0.000 0.259 69 L C 0.453 177.302 176.870 -0.035 0.000 1.129 69 L CA -1.148 53.688 54.840 -0.007 0.000 0.803 69 L CB 1.533 43.585 42.059 -0.011 0.000 1.161 69 L HN -0.044 nan 8.230 nan 0.000 0.462 70 V N 0.952 120.842 119.914 -0.041 0.000 2.444 70 V HA 0.809 4.929 4.120 -0.000 0.000 0.294 70 V C -0.018 176.038 176.094 -0.064 0.000 1.022 70 V CA -0.372 61.893 62.300 -0.059 0.000 0.850 70 V CB 1.100 32.898 31.823 -0.041 0.000 0.992 70 V HN 0.897 nan 8.190 nan 0.000 0.426 71 A N 3.602 126.368 122.820 -0.089 0.000 2.532 71 A HA 0.981 5.301 4.320 -0.000 0.000 0.290 71 A C -0.173 177.356 177.584 -0.092 0.000 1.143 71 A CA -0.399 51.588 52.037 -0.083 0.000 0.728 71 A CB 1.610 20.558 19.000 -0.086 0.000 1.317 71 A HN 1.378 nan 8.150 nan 0.000 0.414 72 A N 2.084 124.856 122.820 -0.080 0.000 2.454 72 A HA 0.604 4.924 4.320 -0.000 0.000 0.260 72 A C -1.989 175.541 177.584 -0.090 0.000 1.106 72 A CA -1.081 50.910 52.037 -0.077 0.000 0.780 72 A CB -0.677 18.285 19.000 -0.063 0.000 1.044 72 A HN 0.591 nan 8.150 nan 0.000 0.498 73 P HA 0.110 nan 4.420 nan 0.000 0.268 73 P C -0.074 177.184 177.300 -0.070 0.000 1.204 73 P CA 0.067 63.112 63.100 -0.092 0.000 0.768 73 P CB 0.789 32.436 31.700 -0.089 0.000 0.842 74 M N 2.033 121.597 119.600 -0.059 0.000 2.306 74 M HA 0.243 4.723 4.480 -0.000 0.000 0.292 74 M C 0.383 176.735 176.300 0.087 0.000 1.018 74 M CA 0.213 55.496 55.300 -0.028 0.000 1.007 74 M CB -0.158 32.343 32.600 -0.164 0.000 1.510 74 M HN 0.333 nan 8.290 nan 0.000 0.537 75 I N -1.700 118.869 120.570 -0.001 0.000 2.841 75 I HA 0.424 4.594 4.170 -0.000 0.000 0.298 75 I C -0.051 175.989 176.117 -0.128 0.000 1.304 75 I CA -1.029 60.208 61.300 -0.106 0.000 1.019 75 I CB 1.823 39.759 38.000 -0.106 0.000 1.282 75 I HN -0.042 nan 8.210 nan 0.000 0.432 76 S N 3.203 118.812 115.700 -0.152 0.000 2.580 76 S HA 0.471 4.941 4.470 -0.000 0.000 0.274 76 S C 0.725 175.276 174.600 -0.082 0.000 1.329 76 S CA -0.649 57.518 58.200 -0.055 0.000 1.036 76 S CB 1.500 64.743 63.200 0.072 0.000 0.919 76 S HN 0.729 nan 8.310 nan 0.000 0.515 77 I N 1.940 122.383 120.570 -0.211 0.000 3.083 77 I HA -0.157 4.013 4.170 -0.000 0.000 0.273 77 I C 2.351 178.411 176.117 -0.096 0.000 1.297 77 I CA 1.030 62.059 61.300 -0.451 0.000 1.452 77 I CB -0.450 37.293 38.000 -0.427 0.000 1.078 77 I HN 0.981 nan 8.210 nan 0.000 0.484 78 T N -3.436 111.172 114.554 0.089 0.000 2.962 78 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 78 T C 1.401 176.236 174.700 0.226 0.000 1.088 78 T CA 1.044 63.230 62.100 0.143 0.000 1.127 78 T CB -0.504 68.434 68.868 0.118 0.000 0.883 78 T HN 0.357 nan 8.240 nan 0.000 0.493 79 H N -0.527 118.652 119.070 0.181 0.000 2.543 79 H HA 0.382 4.937 4.556 -0.000 0.000 0.269 79 H C 0.852 176.458 175.328 0.464 0.000 1.005 79 H CA -0.399 55.814 56.048 0.276 0.000 1.146 79 H CB -0.542 29.387 29.762 0.279 0.000 1.353 79 H HN 0.523 nan 8.280 nan 0.000 0.595 80 F N 0.220 120.271 119.950 0.168 0.000 2.731 80 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 80 F C 0.636 176.480 175.800 0.072 0.000 1.106 80 F CA -0.460 57.607 58.000 0.112 0.000 1.329 80 F CB 0.555 39.612 39.000 0.095 0.000 1.100 80 F HN 0.094 nan 8.300 nan 0.000 0.592 81 Q N 1.945 121.895 119.800 0.250 0.000 2.288 81 Q HA 0.156 4.496 4.340 -0.000 0.000 0.254 81 Q C -0.782 175.276 176.000 0.097 0.000 0.932 81 Q CA -0.683 55.204 55.803 0.141 0.000 0.902 81 Q CB 0.912 29.709 28.738 0.100 0.000 1.203 81 Q HN 0.131 nan 8.270 nan 0.000 0.415 82 D N 1.095 121.537 120.400 0.069 0.000 2.388 82 D HA 0.153 4.793 4.640 -0.000 0.000 0.254 82 D C -0.244 176.077 176.300 0.036 0.000 1.111 82 D CA -0.873 53.156 54.000 0.047 0.000 0.993 82 D CB 0.726 41.546 40.800 0.033 0.000 1.118 82 D HN 0.364 nan 8.370 nan 0.000 0.502 83 R N -0.340 120.177 120.500 0.028 0.000 2.619 83 R HA -0.052 4.288 4.340 -0.000 0.000 0.268 83 R C -0.153 176.159 176.300 0.020 0.000 0.990 83 R CA 0.880 56.993 56.100 0.021 0.000 1.092 83 R CB 0.001 30.311 30.300 0.017 0.000 0.935 83 R HN 0.638 nan 8.270 nan 0.000 0.415 84 E N 0.867 121.078 120.200 0.018 0.000 4.289 84 E HA -0.169 4.181 4.350 -0.000 0.000 0.375 84 E C 0.659 177.272 176.600 0.022 0.000 0.624 84 E CA 0.812 57.223 56.400 0.018 0.000 1.443 84 E CB -1.430 28.279 29.700 0.016 0.000 1.807 84 E HN 1.054 nan 8.360 nan 0.000 0.378 85 G N -0.267 108.550 108.800 0.028 0.000 2.196 85 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.268 85 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.268 85 G C 0.257 175.182 174.900 0.042 0.000 0.975 85 G CA 0.907 46.028 45.100 0.034 0.000 0.648 85 G HN 0.230 nan 8.290 nan 0.000 0.538 86 Q N -0.455 119.368 119.800 0.039 0.000 2.395 86 Q HA 0.327 4.667 4.340 -0.000 0.000 0.271 86 Q C 0.620 176.658 176.000 0.063 0.000 1.026 86 Q CA 0.271 56.099 55.803 0.041 0.000 0.900 86 Q CB 0.731 29.487 28.738 0.031 0.000 1.266 86 Q HN 0.556 nan 8.270 nan 0.000 0.430 87 M N 3.642 123.284 119.600 0.070 0.000 2.069 87 M HA 0.235 4.715 4.480 -0.000 0.000 0.349 87 M C -0.853 175.512 176.300 0.110 0.000 1.194 87 M CA -0.391 54.978 55.300 0.114 0.000 1.081 87 M CB 0.332 33.001 32.600 0.114 0.000 1.500 87 M HN 0.503 nan 8.290 nan 0.000 0.438 88 L N 3.123 124.413 121.223 0.112 0.000 2.474 88 L HA 0.244 4.584 4.340 -0.000 0.000 0.259 88 L C 1.171 178.069 176.870 0.045 0.000 1.232 88 L CA -0.020 54.845 54.840 0.042 0.000 0.821 88 L CB 0.611 42.663 42.059 -0.011 0.000 1.108 88 L HN 0.810 nan 8.230 nan 0.000 0.495 89 A N 0.464 123.259 122.820 -0.041 0.000 2.310 89 A HA 0.201 4.521 4.320 -0.000 0.000 0.230 89 A C -0.140 177.321 177.584 -0.205 0.000 1.294 89 A CA 0.449 52.446 52.037 -0.067 0.000 0.898 89 A CB -0.744 18.210 19.000 -0.077 0.000 0.917 89 A HN 0.736 nan 8.150 nan 0.000 0.491 90 D N -2.603 117.466 120.400 -0.551 0.000 2.926 90 D HA 0.047 4.687 4.640 -0.000 0.000 0.272 90 D C -0.840 174.720 176.300 -1.234 0.000 1.172 90 D CA -0.427 52.959 54.000 -1.024 0.000 0.731 90 D CB 0.632 41.193 40.800 -0.398 0.000 1.282 90 D HN -0.061 nan 8.370 nan 0.000 0.430 91 V N 1.765 121.008 119.914 -1.120 0.000 2.726 91 V HA 0.160 4.280 4.120 -0.000 0.000 0.304 91 V C 0.991 177.001 176.094 -0.140 0.000 1.115 91 V CA 0.973 63.053 62.300 -0.366 0.000 1.264 91 V CB 0.117 31.922 31.823 -0.031 0.000 0.867 91 V HN 0.562 nan 8.190 nan 0.000 0.498 92 S N 5.650 121.355 115.700 0.010 0.000 2.610 92 S HA 0.374 4.844 4.470 -0.000 0.000 0.273 92 S C -1.604 173.040 174.600 0.072 0.000 1.274 92 S CA -1.274 56.941 58.200 0.025 0.000 1.023 92 S CB 1.463 64.695 63.200 0.053 0.000 0.962 92 S HN 0.531 nan 8.310 nan 0.000 0.523 93 P HA -0.115 nan 4.420 nan 0.000 0.218 93 P C 0.349 177.723 177.300 0.124 0.000 1.148 93 P CA 1.062 64.188 63.100 0.044 0.000 0.822 93 P CB -0.035 31.641 31.700 -0.040 0.000 0.784 94 R N -0.230 120.330 120.500 0.101 0.000 2.490 94 R HA 0.258 4.598 4.340 -0.000 0.000 0.280 94 R C 0.305 176.688 176.300 0.139 0.000 1.077 94 R CA -0.169 56.000 56.100 0.114 0.000 1.065 94 R CB 0.457 30.798 30.300 0.069 0.000 1.003 94 R HN -0.050 nan 8.270 nan 0.000 0.470 95 R N 0.314 120.910 120.500 0.160 0.000 2.977 95 R HA -0.237 4.103 4.340 -0.000 0.000 0.441 95 R C 1.126 177.548 176.300 0.204 0.000 0.457 95 R CA 1.481 57.677 56.100 0.160 0.000 1.432 95 R CB -2.279 28.119 30.300 0.165 0.000 2.015 95 R HN 0.869 nan 8.270 nan 0.000 0.316 96 Y N 1.323 121.661 120.300 0.064 0.000 2.053 96 Y HA -0.082 4.468 4.550 -0.000 0.000 0.277 96 Y C 1.021 176.833 175.900 -0.146 0.000 1.159 96 Y CA 2.051 60.111 58.100 -0.066 0.000 1.125 96 Y CB -0.227 38.152 38.460 -0.135 0.000 0.969 96 Y HN 0.040 nan 8.280 nan 0.000 0.492 97 F N 0.686 120.721 119.950 0.141 0.000 2.494 97 F HA 0.101 4.628 4.527 -0.000 0.000 0.351 97 F C 1.311 177.123 175.800 0.019 0.000 1.205 97 F CA -0.555 57.461 58.000 0.026 0.000 1.125 97 F CB -0.120 38.931 39.000 0.085 0.000 1.268 97 F HN 0.182 nan 8.300 nan 0.000 0.593 98 C N -0.881 118.464 119.300 0.075 0.000 2.453 98 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 98 C C 2.782 177.844 174.990 0.120 0.000 1.262 98 C CA 1.149 60.239 59.018 0.119 0.000 1.718 98 C CB -1.558 26.255 27.740 0.122 0.000 2.031 98 C HN 0.840 nan 8.230 nan 0.000 0.480 99 T N 1.017 115.648 114.554 0.129 0.000 2.932 99 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 99 T C 1.629 176.376 174.700 0.078 0.000 1.131 99 T CA 1.687 63.855 62.100 0.114 0.000 1.107 99 T CB -0.531 68.411 68.868 0.125 0.000 0.824 99 T HN 0.687 nan 8.240 nan 0.000 0.552 100 A N -0.242 122.624 122.820 0.076 0.000 1.970 100 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 100 A C 2.535 180.101 177.584 -0.031 0.000 1.170 100 A CA 1.062 53.117 52.037 0.030 0.000 0.645 100 A CB -0.700 18.329 19.000 0.050 0.000 0.816 100 A HN 0.706 nan 8.150 nan 0.000 0.447 101 C N -1.902 117.340 119.300 -0.097 0.000 2.628 101 C HA 0.294 4.754 4.460 -0.000 0.000 0.393 101 C C 0.528 175.365 174.990 -0.254 0.000 1.328 101 C CA -0.609 58.277 59.018 -0.221 0.000 2.079 101 C CB -0.610 26.909 27.740 -0.369 0.000 2.663 101 C HN 0.531 nan 8.230 nan 0.000 0.557 102 H N 0.952 120.031 119.070 0.015 0.000 2.604 102 H HA 0.534 5.090 4.556 -0.000 0.000 0.306 102 H C -0.524 174.797 175.328 -0.011 0.000 1.075 102 H CA 0.385 56.428 56.048 -0.008 0.000 1.357 102 H CB 0.975 30.724 29.762 -0.022 0.000 1.426 102 H HN 0.043 nan 8.280 nan 0.000 0.470 103 V N 6.824 126.796 119.914 0.097 0.000 2.628 103 V HA 0.291 4.411 4.120 -0.000 0.000 0.306 103 V C -1.902 174.200 176.094 0.014 0.000 1.045 103 V CA -1.652 60.673 62.300 0.042 0.000 0.905 103 V CB 2.717 34.551 31.823 0.019 0.000 0.997 103 V HN 0.676 nan 8.190 nan 0.000 0.436 104 P HA 0.426 nan 4.420 nan 0.000 0.284 104 P C -1.462 175.828 177.300 -0.017 0.000 1.292 104 P CA -0.602 62.485 63.100 -0.022 0.000 0.800 104 P CB 1.454 33.147 31.700 -0.013 0.000 1.188 105 Q N -1.049 118.738 119.800 -0.021 0.000 2.456 105 Q HA 0.496 4.836 4.340 -0.000 0.000 0.283 105 Q C -0.313 175.680 176.000 -0.011 0.000 1.084 105 Q CA -0.673 55.122 55.803 -0.014 0.000 0.801 105 Q CB 2.358 31.087 28.738 -0.016 0.000 1.434 105 Q HN 0.539 nan 8.270 nan 0.000 0.419 106 T N -1.909 112.641 114.554 -0.007 0.000 2.927 106 T HA 0.378 4.728 4.350 -0.000 0.000 0.286 106 T C -0.214 174.484 174.700 -0.004 0.000 1.040 106 T CA -0.876 61.221 62.100 -0.005 0.000 1.010 106 T CB 1.056 69.921 68.868 -0.004 0.000 1.177 106 T HN 0.582 nan 8.240 nan 0.000 0.546 107 N N 0.564 119.262 118.700 -0.002 0.000 2.482 107 N HA 0.486 5.226 4.740 -0.000 0.000 0.242 107 N C -0.881 174.629 175.510 -0.000 0.000 1.100 107 N CA -0.412 52.637 53.050 -0.001 0.000 0.946 107 N CB -0.093 38.394 38.487 -0.001 0.000 1.227 107 N HN 0.977 nan 8.380 nan 0.000 0.508 108 A N 2.948 125.768 122.820 0.001 0.000 2.427 108 A HA 0.380 4.700 4.320 -0.000 0.000 0.298 108 A C -0.769 176.817 177.584 0.003 0.000 1.036 108 A CA -0.768 51.270 52.037 0.002 0.000 0.701 108 A CB 1.250 20.251 19.000 0.001 0.000 1.250 108 A HN 0.647 nan 8.150 nan 0.000 0.412 109 Q N 2.036 121.838 119.800 0.004 0.000 2.294 109 Q HA 0.338 4.678 4.340 -0.000 0.000 0.257 109 Q C -2.232 173.772 176.000 0.007 0.000 0.955 109 Q CA -1.659 54.147 55.803 0.006 0.000 0.936 109 Q CB 0.749 29.491 28.738 0.006 0.000 1.188 109 Q HN 0.456 nan 8.270 nan 0.000 0.420 110 P HA -0.067 nan 4.420 nan 0.000 0.264 110 P C 0.001 177.307 177.300 0.010 0.000 1.193 110 P CA 0.376 63.482 63.100 0.011 0.000 0.763 110 P CB 0.515 32.224 31.700 0.015 0.000 0.810 111 L N 1.860 123.088 121.223 0.009 0.000 2.465 111 L HA 0.062 4.402 4.340 -0.000 0.000 0.224 111 L C 0.742 177.618 176.870 0.010 0.000 1.145 111 L CA 0.601 55.446 54.840 0.008 0.000 0.834 111 L CB -0.189 41.874 42.059 0.006 0.000 0.944 111 L HN 0.167 nan 8.230 nan 0.000 0.451 112 V N -1.142 118.780 119.914 0.013 0.000 2.950 112 V HA 0.164 4.284 4.120 -0.000 0.000 0.295 112 V C -0.178 175.929 176.094 0.022 0.000 1.297 112 V CA -0.870 61.440 62.300 0.016 0.000 0.962 112 V CB 2.511 34.343 31.823 0.015 0.000 1.081 112 V HN 0.238 nan 8.190 nan 0.000 0.432 113 T N 1.143 115.711 114.554 0.024 0.000 2.918 113 T HA 0.295 4.645 4.350 -0.000 0.000 0.302 113 T C -0.109 174.616 174.700 0.042 0.000 1.045 113 T CA -0.343 61.776 62.100 0.032 0.000 1.114 113 T CB 0.784 69.670 68.868 0.030 0.000 0.965 113 T HN 0.600 nan 8.240 nan 0.000 0.540 114 N N 1.467 120.203 118.700 0.059 0.000 2.446 114 N HA 0.136 4.876 4.740 -0.000 0.000 0.265 114 N C -0.266 175.311 175.510 0.111 0.000 0.975 114 N CA -0.442 52.658 53.050 0.083 0.000 0.928 114 N CB 1.416 39.957 38.487 0.090 0.000 1.160 114 N HN 0.711 nan 8.380 nan 0.000 0.495 115 E N 2.797 123.056 120.200 0.097 0.000 2.330 115 E HA 0.012 4.362 4.350 -0.000 0.000 0.210 115 E C -0.288 176.379 176.600 0.112 0.000 1.256 115 E CA -0.276 56.172 56.400 0.081 0.000 1.346 115 E CB -0.263 29.465 29.700 0.045 0.000 1.308 115 E HN 0.400 nan 8.360 nan 0.000 0.441 116 F N 2.425 122.390 119.950 0.024 0.000 2.529 116 F HA 0.090 4.617 4.527 -0.000 0.000 0.365 116 F C 0.282 176.102 175.800 0.035 0.000 1.102 116 F CA -0.637 57.382 58.000 0.031 0.000 1.271 116 F CB 0.501 39.531 39.000 0.050 0.000 1.120 116 F HN -0.131 nan 8.300 nan 0.000 0.579 117 R N 4.163 124.202 120.500 -0.769 0.000 2.604 117 R HA 0.231 4.571 4.340 -0.000 0.000 0.287 117 R C -1.088 174.677 176.300 -0.893 0.000 0.970 117 R CA -0.975 54.740 56.100 -0.642 0.000 0.946 117 R CB 1.085 31.199 30.300 -0.309 0.000 1.127 117 R HN 0.712 nan 8.270 nan 0.000 0.473 118 D N 1.243 121.366 120.400 -0.461 0.000 2.372 118 D HA 0.045 4.685 4.640 -0.000 0.000 0.243 118 D C 1.509 177.719 176.300 -0.150 0.000 1.121 118 D CA -0.217 53.631 54.000 -0.254 0.000 0.898 118 D CB 0.919 41.656 40.800 -0.104 0.000 1.202 118 D HN 0.429 nan 8.370 nan 0.000 0.428 119 M N 1.522 121.096 119.600 -0.045 0.000 2.080 119 M HA -0.066 4.414 4.480 -0.000 0.000 0.260 119 M C 0.202 176.489 176.300 -0.020 0.000 1.068 119 M CA 1.147 56.437 55.300 -0.017 0.000 1.109 119 M CB -0.587 32.036 32.600 0.039 0.000 1.342 119 M HN 0.199 nan 8.290 nan 0.000 0.405 120 L N 1.340 122.558 121.223 -0.010 0.000 2.307 120 L HA 0.318 4.658 4.340 -0.000 0.000 0.282 120 L C 0.526 177.381 176.870 -0.024 0.000 1.051 120 L CA -0.241 54.593 54.840 -0.010 0.000 0.804 120 L CB 1.134 43.194 42.059 0.001 0.000 1.197 120 L HN 0.489 nan 8.230 nan 0.000 0.431 121 T N 0.355 114.894 114.554 -0.026 0.000 3.389 121 T HA -0.199 4.151 4.350 -0.000 0.000 0.422 121 T C 0.043 174.712 174.700 -0.051 0.000 0.767 121 T CA -0.047 62.034 62.100 -0.031 0.000 2.199 121 T CB -2.103 66.751 68.868 -0.024 0.000 1.700 121 T HN 0.485 nan 8.240 nan 0.000 0.698 122 L N 1.489 122.677 121.223 -0.059 0.000 5.009 122 L HA 0.099 4.439 4.340 -0.000 0.000 0.250 122 L C 1.554 178.373 176.870 -0.086 0.000 1.560 122 L CA 0.680 55.468 54.840 -0.087 0.000 0.930 122 L CB -0.554 41.461 42.059 -0.073 0.000 1.457 122 L HN 0.704 nan 8.230 nan 0.000 0.414 123 M N 1.277 120.829 119.600 -0.081 0.000 2.318 123 M HA 0.422 4.902 4.480 -0.000 0.000 0.347 123 M C -2.380 173.868 176.300 -0.087 0.000 1.175 123 M CA -1.714 53.548 55.300 -0.063 0.000 1.075 123 M CB 1.689 34.264 32.600 -0.041 0.000 1.614 123 M HN -0.141 nan 8.290 nan 0.000 0.456 124 P HA 0.027 nan 4.420 nan 0.000 0.260 124 P C -0.981 176.299 177.300 -0.034 0.000 1.185 124 P CA 0.207 63.274 63.100 -0.054 0.000 0.763 124 P CB 0.208 31.901 31.700 -0.011 0.000 0.776 125 A N 3.828 126.623 122.820 -0.041 0.000 2.587 125 A HA 0.343 4.663 4.320 -0.000 0.000 0.235 125 A C 0.578 178.202 177.584 0.067 0.000 1.044 125 A CA 0.719 52.778 52.037 0.036 0.000 0.754 125 A CB -0.403 18.704 19.000 0.178 0.000 0.968 125 A HN 0.543 nan 8.150 nan 0.000 0.509 126 S N 2.028 117.759 115.700 0.051 0.000 2.668 126 S HA 0.465 4.935 4.470 -0.000 0.000 0.277 126 S C 0.013 174.634 174.600 0.036 0.000 1.170 126 S CA -0.799 57.426 58.200 0.042 0.000 0.994 126 S CB 1.202 64.417 63.200 0.025 0.000 1.051 126 S HN 0.688 nan 8.310 nan 0.000 0.484 127 N N 2.628 121.349 118.700 0.034 0.000 2.511 127 N HA 0.395 5.135 4.740 -0.000 0.000 0.190 127 N C 0.761 176.278 175.510 0.011 0.000 1.037 127 N CA 1.138 54.200 53.050 0.022 0.000 0.895 127 N CB -0.064 38.434 38.487 0.019 0.000 1.149 127 N HN 1.044 nan 8.380 nan 0.000 0.437 128 E N 0.000 120.207 120.200 0.011 0.000 2.725 128 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 128 E CA 0.000 nan 56.400 nan 0.000 0.976 128 E CB 0.000 nan 29.700 nan 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440