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_H 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 40.801 40.800 0.003 0.000 0.688 3 A N 2.037 124.858 122.820 0.002 0.000 2.578 3 A HA 0.932 5.252 4.320 -0.000 0.000 0.255 3 A C -2.492 175.093 177.584 0.002 0.000 1.251 3 A CA -1.424 50.614 52.037 0.001 0.000 0.882 3 A CB 0.232 19.233 19.000 0.001 0.000 1.416 3 A HN 0.365 nan 8.150 nan 0.000 0.462 4 P HA -0.111 nan 4.420 nan 0.000 0.243 4 P C -0.629 176.672 177.300 0.002 0.000 1.107 4 P CA 0.173 63.274 63.100 0.002 0.000 0.848 4 P CB -0.213 31.488 31.700 0.001 0.000 0.771 5 R N 3.313 123.814 120.500 0.002 0.000 4.509 5 R HA -0.159 4.181 4.340 -0.000 0.000 0.132 5 R C 1.493 177.794 176.300 0.002 0.000 0.287 5 R CA 0.381 56.482 56.100 0.002 0.000 0.855 5 R CB -0.998 29.304 30.300 0.003 0.000 1.022 5 R HN 0.570 nan 8.270 nan 0.000 0.241 6 L N 1.206 122.429 121.223 0.001 0.000 2.651 6 L HA -0.176 4.164 4.340 -0.000 0.000 0.236 6 L C 1.865 178.736 176.870 0.001 0.000 1.173 6 L CA 1.618 56.459 54.840 0.001 0.000 0.843 6 L CB -0.859 41.200 42.059 0.000 0.000 0.964 6 L HN 0.555 nan 8.230 nan 0.000 0.454 7 T N -4.000 110.555 114.554 0.002 0.000 3.010 7 T HA 0.088 4.438 4.350 -0.000 0.000 0.252 7 T C 1.743 176.444 174.700 0.002 0.000 1.047 7 T CA 0.736 62.837 62.100 0.002 0.000 1.140 7 T CB 0.045 68.915 68.868 0.003 0.000 0.885 7 T HN 0.356 nan 8.240 nan 0.000 0.464 8 G N 0.601 109.402 108.800 0.002 0.000 2.848 8 G HA2 0.511 4.471 3.960 -0.000 0.000 0.213 8 G HA3 0.511 4.471 3.960 -0.000 0.000 0.213 8 G C 0.443 175.344 174.900 0.001 0.000 1.101 8 G CA 0.111 45.212 45.100 0.002 0.000 0.778 8 G HN 1.040 nan 8.290 nan 0.000 0.536 9 A N 0.744 123.565 122.820 0.001 0.000 1.478 9 A HA -0.080 4.240 4.320 -0.000 0.000 0.209 9 A C -0.004 177.580 177.584 0.001 0.000 1.187 9 A CA 0.560 52.598 52.037 0.001 0.000 0.583 9 A CB -1.347 17.654 19.000 0.001 0.000 1.272 9 A HN 0.435 nan 8.150 nan 0.000 0.177 10 D N 1.690 122.090 120.400 0.001 0.000 2.472 10 D HA 0.446 5.086 4.640 -0.000 0.000 0.237 10 D C 1.412 177.713 176.300 0.001 0.000 1.141 10 D CA 1.284 55.285 54.000 0.001 0.000 0.875 10 D CB 0.424 41.224 40.800 0.001 0.000 1.192 10 D HN 1.874 nan 8.370 nan 0.000 0.450 11 R N 3.337 123.837 120.500 0.001 0.000 1.545 11 R HA -0.121 4.219 4.340 -0.000 0.000 0.183 11 R C -1.758 174.542 176.300 0.001 0.000 0.533 11 R CA 0.644 56.745 56.100 0.001 0.000 0.364 11 R CB -2.481 27.819 30.300 0.001 0.000 1.620 11 R HN 0.574 nan 8.270 nan 0.000 0.571 12 P HA -0.238 nan 4.420 nan 0.000 0.268 12 P C 0.788 178.088 177.300 0.000 0.000 1.140 12 P CA 1.444 64.544 63.100 0.000 0.000 0.751 12 P CB 0.124 31.824 31.700 0.000 0.000 0.740 13 M N -0.998 118.602 119.600 0.000 0.000 2.871 13 M HA -0.291 4.189 4.480 -0.000 0.000 0.174 13 M C 1.561 177.861 176.300 0.000 0.000 0.655 13 M CA 1.498 56.798 55.300 0.000 0.000 0.654 13 M CB -2.507 30.093 32.600 -0.000 0.000 2.369 13 M HN 0.478 nan 8.290 nan 0.000 0.306 14 S N 1.232 116.932 115.700 0.000 0.000 2.359 14 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 14 S C 0.593 175.193 174.600 0.000 0.000 1.039 14 S CA 2.479 60.680 58.200 0.000 0.000 1.042 14 S CB 0.122 63.323 63.200 0.000 0.000 0.915 14 S HN 0.724 nan 8.310 nan 0.000 0.439 15 E N -1.437 118.763 120.200 0.000 0.000 5.283 15 E HA 0.087 4.437 4.350 -0.000 0.000 0.356 15 E C -1.824 174.777 176.600 0.000 0.000 1.060 15 E CA -0.219 56.182 56.400 0.000 0.000 0.937 15 E CB -0.764 28.936 29.700 0.000 0.000 1.033 15 E HN 0.126 nan 8.360 nan 0.000 0.636 16 V N 2.518 122.433 119.914 0.000 0.000 2.769 16 V HA 0.939 5.059 4.120 -0.000 0.000 0.312 16 V C 0.400 176.494 176.094 0.000 0.000 1.061 16 V CA -0.326 61.974 62.300 0.000 0.000 0.931 16 V CB 1.796 33.619 31.823 0.000 0.000 1.010 16 V HN 0.883 nan 8.190 nan 0.000 0.433 17 A N 2.632 125.452 122.820 0.000 0.000 2.331 17 A HA 0.814 5.134 4.320 -0.000 0.000 0.283 17 A C 0.296 177.880 177.584 0.000 0.000 1.142 17 A CA -0.088 51.949 52.037 0.000 0.000 0.812 17 A CB 0.704 19.704 19.000 0.000 0.000 1.074 17 A HN 1.415 nan 8.150 nan 0.000 0.497 18 A N 4.382 127.202 122.820 0.000 0.000 2.252 18 A HA 0.641 4.961 4.320 -0.000 0.000 0.309 18 A C -2.061 175.523 177.584 0.000 0.000 1.285 18 A CA -1.319 50.718 52.037 0.000 0.000 0.900 18 A CB -0.589 18.411 19.000 -0.000 0.000 1.157 18 A HN 0.713 nan 8.150 nan 0.000 0.536 19 P HA 0.206 nan 4.420 nan 0.000 0.269 19 P C -2.255 175.045 177.300 -0.000 0.000 1.211 19 P CA -0.431 62.669 63.100 0.000 0.000 0.781 19 P CB -0.037 31.663 31.700 0.000 0.000 0.877 20 P HA 0.133 nan 4.420 nan 0.000 0.275 20 P C -0.342 176.957 177.300 -0.001 0.000 1.228 20 P CA -0.267 62.833 63.100 -0.001 0.000 0.786 20 P CB 0.584 32.284 31.700 -0.001 0.000 0.927 21 L N 3.441 124.663 121.223 -0.002 0.000 2.693 21 L HA -0.040 4.300 4.340 -0.000 0.000 0.292 21 L C -1.616 175.253 176.870 -0.003 0.000 1.243 21 L CA -0.762 54.076 54.840 -0.002 0.000 0.903 21 L CB -0.915 41.142 42.059 -0.003 0.000 1.160 21 L HN 0.342 nan 8.230 nan 0.000 0.496 22 P HA 0.207 nan 4.420 nan 0.000 0.279 22 P C -1.205 176.092 177.300 -0.004 0.000 1.252 22 P CA -0.781 62.317 63.100 -0.003 0.000 0.811 22 P CB 0.724 32.422 31.700 -0.002 0.000 1.035 23 E N -0.087 120.111 120.200 -0.004 0.000 2.216 23 E HA 0.365 4.715 4.350 -0.000 0.000 0.279 23 E C -0.652 175.945 176.600 -0.006 0.000 0.997 23 E CA -0.820 55.576 56.400 -0.005 0.000 0.817 23 E CB 0.329 30.026 29.700 -0.005 0.000 1.096 23 E HN 0.213 nan 8.360 nan 0.000 0.393 24 T N 2.898 117.446 114.554 -0.009 0.000 2.903 24 T HA 0.095 4.445 4.350 -0.000 0.000 0.314 24 T C 0.488 175.184 174.700 -0.008 0.000 1.078 24 T CA -0.004 62.090 62.100 -0.010 0.000 1.114 24 T CB 0.195 69.054 68.868 -0.015 0.000 0.987 24 T HN 0.392 nan 8.240 nan 0.000 0.548 25 I N 2.744 123.309 120.570 -0.008 0.000 2.291 25 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 25 I C 1.046 177.164 176.117 0.002 0.000 1.050 25 I CA -0.278 61.020 61.300 -0.004 0.000 1.245 25 I CB 1.067 39.063 38.000 -0.007 0.000 1.405 25 I HN 0.726 nan 8.210 nan 0.000 0.478 26 T N 2.080 116.640 114.554 0.010 0.000 3.044 26 T HA -0.020 4.329 4.350 -0.000 0.000 0.250 26 T C 0.469 175.191 174.700 0.037 0.000 1.081 26 T CA -0.107 62.010 62.100 0.028 0.000 1.040 26 T CB -0.419 68.460 68.868 0.018 0.000 0.962 26 T HN 0.729 nan 8.240 nan 0.000 0.506 27 D N 2.410 122.823 120.400 0.023 0.000 2.368 27 D HA -0.065 4.575 4.640 -0.000 0.000 0.268 27 D C 0.131 176.450 176.300 0.032 0.000 1.298 27 D CA -0.055 53.958 54.000 0.023 0.000 0.938 27 D CB 0.212 41.020 40.800 0.013 0.000 1.101 27 D HN 0.071 nan 8.370 nan 0.000 0.509 28 D N 3.658 124.087 120.400 0.047 0.000 2.629 28 D HA -0.062 4.578 4.640 -0.000 0.000 0.259 28 D C -0.023 176.305 176.300 0.046 0.000 1.305 28 D CA 0.400 54.440 54.000 0.067 0.000 0.937 28 D CB -0.027 40.820 40.800 0.079 0.000 1.055 28 D HN 0.451 nan 8.370 nan 0.000 0.471 29 R N 0.843 121.358 120.500 0.026 0.000 2.207 29 R HA 0.278 4.618 4.340 -0.000 0.000 0.334 29 R C 0.377 176.680 176.300 0.006 0.000 1.013 29 R CA -0.575 55.535 56.100 0.015 0.000 0.858 29 R CB 1.248 31.553 30.300 0.010 0.000 1.094 29 R HN -0.035 nan 8.270 nan 0.000 0.457 30 R N 1.184 121.688 120.500 0.007 0.000 2.756 30 R HA -0.040 4.300 4.340 -0.000 0.000 0.264 30 R C 0.882 177.177 176.300 -0.008 0.000 1.026 30 R CA -0.086 56.011 56.100 -0.005 0.000 1.121 30 R CB 0.484 30.784 30.300 -0.001 0.000 0.999 30 R HN 0.409 nan 8.270 nan 0.000 0.449 31 V N 0.734 120.639 119.914 -0.016 0.000 2.795 31 V HA 0.225 4.345 4.120 -0.000 0.000 0.243 31 V C 0.730 176.818 176.094 -0.009 0.000 1.069 31 V CA 0.917 63.210 62.300 -0.012 0.000 1.089 31 V CB -0.076 31.738 31.823 -0.015 0.000 0.756 31 V HN 1.104 nan 8.190 nan 0.000 0.471 32 G N 1.332 110.123 108.800 -0.014 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 -0.630 174.259 174.900 -0.019 0.000 1.056 32 G CA -0.606 44.487 45.100 -0.012 0.000 0.891 32 G HN 0.471 nan 8.290 nan 0.000 0.514 33 R N 1.702 122.181 120.500 -0.034 0.000 2.843 33 R HA 0.701 5.040 4.340 -0.000 0.000 0.232 33 R C 1.155 177.435 176.300 -0.034 0.000 1.305 33 R CA -0.902 55.155 56.100 -0.072 0.000 1.096 33 R CB 0.766 30.977 30.300 -0.148 0.000 1.455 33 R HN 0.382 nan 8.270 nan 0.000 0.520 34 N N -0.840 117.830 118.700 -0.050 0.000 2.407 34 N HA 0.075 4.815 4.740 -0.000 0.000 0.182 34 N C -0.644 174.991 175.510 0.209 0.000 1.079 34 N CA 0.534 53.657 53.050 0.121 0.000 0.882 34 N CB 0.579 39.274 38.487 0.347 0.000 1.106 34 N HN 0.463 nan 8.380 nan 0.000 0.461 35 Y N -0.414 119.953 120.300 0.112 0.000 2.581 35 Y HA 0.681 5.231 4.550 -0.000 0.000 0.345 35 Y C -2.769 173.168 175.900 0.062 0.000 1.036 35 Y CA -2.682 55.471 58.100 0.088 0.000 1.042 35 Y CB 0.051 38.579 38.460 0.113 0.000 1.289 35 Y HN -0.211 nan 8.280 nan 0.000 0.471 36 P HA -0.009 nan 4.420 nan 0.000 0.278 36 P C -0.153 177.229 177.300 0.135 0.000 1.270 36 P CA 0.285 63.452 63.100 0.111 0.000 0.800 36 P CB 0.359 32.124 31.700 0.108 0.000 1.142 37 E N -2.976 117.281 120.200 0.096 0.000 3.049 37 E HA -0.305 4.045 4.350 -0.000 0.000 0.272 37 E C 0.219 176.860 176.600 0.070 0.000 1.051 37 E CA 0.827 57.288 56.400 0.101 0.000 0.813 37 E CB -1.047 28.736 29.700 0.138 0.000 1.409 37 E HN 0.537 nan 8.360 nan 0.000 0.454 38 Q N 1.273 120.997 119.800 -0.127 0.000 2.360 38 Q HA 0.219 4.559 4.340 -0.000 0.000 0.254 38 Q C -2.299 173.611 176.000 -0.151 0.000 0.975 38 Q CA -2.045 53.545 55.803 -0.354 0.000 0.912 38 Q CB 0.919 29.105 28.738 -0.920 0.000 1.212 38 Q HN -0.144 nan 8.270 nan 0.000 0.452 39 P HA 0.033 nan 4.420 nan 0.000 0.258 39 P C -2.457 174.879 177.300 0.060 0.000 1.187 39 P CA -0.688 62.395 63.100 -0.030 0.000 0.767 39 P CB 0.071 31.671 31.700 -0.166 0.000 0.770 40 P HA -0.018 nan 4.420 nan 0.000 0.266 40 P C 0.174 177.543 177.300 0.115 0.000 1.193 40 P CA 0.193 63.342 63.100 0.081 0.000 0.770 40 P CB 0.361 32.073 31.700 0.019 0.000 0.836 41 V N 4.127 124.050 119.914 0.016 0.000 2.644 41 V HA 0.192 4.312 4.120 -0.000 0.000 0.295 41 V C 0.677 176.729 176.094 -0.070 0.000 1.053 41 V CA -0.491 61.808 62.300 -0.002 0.000 0.987 41 V CB 0.916 32.727 31.823 -0.021 0.000 1.006 41 V HN 0.346 nan 8.190 nan 0.000 0.472 42 I N 7.380 127.890 120.570 -0.100 0.000 2.363 42 I HA 0.188 4.357 4.170 -0.000 0.000 0.292 42 I C -1.137 174.832 176.117 -0.247 0.000 1.075 42 I CA -1.145 60.005 61.300 -0.249 0.000 1.333 42 I CB 1.134 38.982 38.000 -0.252 0.000 1.415 42 I HN 0.552 nan 8.210 nan 0.000 0.502 43 P HA -0.050 nan 4.420 nan 0.000 0.245 43 P C -0.225 177.036 177.300 -0.064 0.000 1.212 43 P CA 0.934 63.962 63.100 -0.120 0.000 0.774 43 P CB -0.053 31.616 31.700 -0.052 0.000 0.999 44 H N -2.460 116.622 119.070 0.021 0.000 2.995 44 H HA 0.652 5.208 4.556 -0.000 0.000 0.305 44 H C -0.218 175.103 175.328 -0.011 0.000 1.510 44 H CA -1.121 54.937 56.048 0.017 0.000 1.376 44 H CB -0.124 29.669 29.762 0.052 0.000 1.918 44 H HN -0.261 nan 8.280 nan 0.000 0.709 45 S N -1.372 114.455 115.700 0.213 0.000 2.632 45 S HA 0.348 4.818 4.470 -0.000 0.000 0.271 45 S C 0.593 175.158 174.600 -0.058 0.000 1.260 45 S CA -0.576 57.636 58.200 0.020 0.000 1.010 45 S CB 0.023 63.170 63.200 -0.087 0.000 0.965 45 S HN 0.585 nan 8.310 nan 0.000 0.534 46 I N 0.933 121.399 120.570 -0.173 0.000 3.366 46 I HA 0.101 4.271 4.170 -0.000 0.000 0.267 46 I C 1.692 177.558 176.117 -0.418 0.000 1.149 46 I CA -0.069 61.089 61.300 -0.238 0.000 1.436 46 I CB -0.479 37.508 38.000 -0.021 0.000 1.379 46 I HN 0.605 nan 8.210 nan 0.000 0.460 47 E N 0.861 120.928 120.200 -0.222 0.000 3.620 47 E HA -0.361 3.989 4.350 -0.000 0.000 0.492 47 E C 1.642 178.179 176.600 -0.105 0.000 1.638 47 E CA 2.246 58.553 56.400 -0.154 0.000 1.200 47 E CB -1.588 28.019 29.700 -0.155 0.000 1.103 47 E HN 0.548 nan 8.360 nan 0.000 0.359 48 G N 0.246 108.975 108.800 -0.119 0.000 2.679 48 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.212 48 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.212 48 G C 0.492 175.512 174.900 0.201 0.000 1.137 48 G CA 0.148 45.268 45.100 0.033 0.000 0.787 48 G HN 0.297 nan 8.290 nan 0.000 0.534 49 Y N 0.661 120.973 120.300 0.020 0.000 2.544 49 Y HA 0.102 4.652 4.550 -0.000 0.000 0.330 49 Y C 0.937 176.847 175.900 0.017 0.000 1.136 49 Y CA -0.620 57.489 58.100 0.014 0.000 1.417 49 Y CB 0.478 38.953 38.460 0.025 0.000 1.229 49 Y HN 0.096 nan 8.280 nan 0.000 0.532 50 Q N 4.734 124.628 119.800 0.156 0.000 2.256 50 Q HA 0.503 4.843 4.340 -0.000 0.000 0.257 50 Q C -1.707 174.311 176.000 0.029 0.000 0.936 50 Q CA -0.738 55.120 55.803 0.091 0.000 0.903 50 Q CB 1.047 29.828 28.738 0.072 0.000 1.263 50 Q HN 0.718 nan 8.270 nan 0.000 0.440 51 L N 3.950 125.200 121.223 0.045 0.000 2.353 51 L HA 0.482 4.822 4.340 -0.000 0.000 0.270 51 L C -0.688 176.246 176.870 0.107 0.000 1.003 51 L CA -0.349 54.450 54.840 -0.069 0.000 0.862 51 L CB 1.437 43.457 42.059 -0.064 0.000 1.221 51 L HN 0.827 nan 8.230 nan 0.000 0.430 52 S N 0.800 116.560 115.700 0.100 0.000 2.819 52 S HA 0.452 4.922 4.470 -0.000 0.000 0.299 52 S C 0.814 175.577 174.600 0.271 0.000 1.192 52 S CA -0.573 57.776 58.200 0.249 0.000 0.847 52 S CB 1.398 64.699 63.200 0.168 0.000 1.224 52 S HN 0.103 nan 8.310 nan 0.000 0.537 53 V N 1.021 121.067 119.914 0.219 0.000 2.594 53 V HA -0.068 4.051 4.120 -0.000 0.000 0.253 53 V C 1.568 177.708 176.094 0.076 0.000 1.069 53 V CA 1.734 64.108 62.300 0.124 0.000 1.082 53 V CB -1.239 30.635 31.823 0.086 0.000 0.680 53 V HN 0.794 nan 8.190 nan 0.000 0.469 54 N N 0.256 119.012 118.700 0.093 0.000 2.322 54 N HA 0.421 5.161 4.740 -0.000 0.000 0.181 54 N C 0.439 175.992 175.510 0.073 0.000 1.088 54 N CA 0.970 54.058 53.050 0.064 0.000 0.885 54 N CB 1.286 39.802 38.487 0.049 0.000 1.013 54 N HN 0.582 nan 8.380 nan 0.000 0.472 55 A N 0.337 123.215 122.820 0.097 0.000 2.594 55 A HA 0.513 4.833 4.320 -0.000 0.000 0.295 55 A C -1.503 176.081 177.584 0.001 0.000 1.071 55 A CA -0.697 51.374 52.037 0.056 0.000 0.685 55 A CB 1.616 20.628 19.000 0.020 0.000 1.285 55 A HN 0.037 nan 8.150 nan 0.000 0.405 56 N N 0.467 119.119 118.700 -0.080 0.000 2.640 56 N HA 0.146 4.886 4.740 -0.000 0.000 0.262 56 N C 0.474 175.872 175.510 -0.187 0.000 1.174 56 N CA -0.430 52.465 53.050 -0.258 0.000 0.791 56 N CB 1.536 39.725 38.487 -0.496 0.000 1.279 56 N HN 0.685 nan 8.380 nan 0.000 0.535 57 R N 1.937 122.332 120.500 -0.176 0.000 2.103 57 R HA -0.085 4.255 4.340 -0.000 0.000 0.242 57 R C 1.532 177.671 176.300 -0.268 0.000 1.142 57 R CA 2.166 58.117 56.100 -0.250 0.000 0.960 57 R CB -0.904 29.186 30.300 -0.350 0.000 0.858 57 R HN 0.698 nan 8.270 nan 0.000 0.439 58 C N -0.224 118.964 119.300 -0.186 0.000 2.413 58 C HA -0.050 4.409 4.460 -0.000 0.000 0.276 58 C C 2.409 177.382 174.990 -0.028 0.000 1.248 58 C CA 0.506 59.484 59.018 -0.068 0.000 1.742 58 C CB -1.160 26.567 27.740 -0.023 0.000 2.017 58 C HN 0.449 nan 8.230 nan 0.000 0.481 59 L N 0.907 122.085 121.223 -0.075 0.000 2.622 59 L HA -0.064 4.276 4.340 -0.000 0.000 0.233 59 L C 2.453 179.294 176.870 -0.048 0.000 1.156 59 L CA 0.866 55.687 54.840 -0.031 0.000 0.866 59 L CB -0.649 41.389 42.059 -0.036 0.000 0.980 59 L HN 0.503 nan 8.230 nan 0.000 0.448 60 E N -1.005 119.137 120.200 -0.098 0.000 2.216 60 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 60 E C 1.854 178.374 176.600 -0.134 0.000 0.988 60 E CA 0.945 57.278 56.400 -0.113 0.000 0.834 60 E CB 0.193 29.803 29.700 -0.150 0.000 0.772 60 E HN 0.572 nan 8.360 nan 0.000 0.479 61 C N -0.583 118.612 119.300 -0.176 0.000 2.800 61 C HA 0.137 4.597 4.460 -0.000 0.000 0.379 61 C C 0.874 175.645 174.990 -0.365 0.000 1.304 61 C CA -0.384 58.464 59.018 -0.284 0.000 1.960 61 C CB -0.156 27.349 27.740 -0.390 0.000 2.599 61 C HN 0.301 nan 8.230 nan 0.000 0.578 62 H N 3.121 122.154 119.070 -0.061 0.000 2.818 62 H HA 0.417 4.973 4.556 -0.000 0.000 0.269 62 H C 0.147 175.467 175.328 -0.013 0.000 1.277 62 H CA 0.443 56.463 56.048 -0.046 0.000 1.290 62 H CB 0.109 29.835 29.762 -0.060 0.000 1.479 62 H HN 0.645 nan 8.280 nan 0.000 0.507 63 R N 1.137 121.671 120.500 0.055 0.000 2.781 63 R HA 0.634 4.974 4.340 -0.000 0.000 0.268 63 R C -0.994 175.349 176.300 0.072 0.000 1.047 63 R CA -1.135 55.025 56.100 0.100 0.000 0.925 63 R CB 2.201 32.533 30.300 0.053 0.000 1.246 63 R HN 0.174 nan 8.270 nan 0.000 0.456 64 R N -0.148 120.426 120.500 0.123 0.000 2.670 64 R HA 0.418 4.758 4.340 -0.000 0.000 0.289 64 R C -0.863 175.328 176.300 -0.182 0.000 0.965 64 R CA -0.655 55.416 56.100 -0.048 0.000 0.899 64 R CB 2.047 32.340 30.300 -0.012 0.000 1.173 64 R HN 0.759 nan 8.270 nan 0.000 0.456 65 Q N 2.008 121.613 119.800 -0.325 0.000 2.230 65 Q HA 0.414 4.753 4.340 -0.000 0.000 0.253 65 Q C -1.023 174.666 176.000 -0.519 0.000 0.919 65 Q CA -0.126 55.515 55.803 -0.271 0.000 0.908 65 Q CB 0.975 29.628 28.738 -0.143 0.000 1.245 65 Q HN 0.745 nan 8.270 nan 0.000 0.437 66 Y N 0.266 120.589 120.300 0.039 0.000 2.560 66 Y HA 0.286 4.836 4.550 -0.000 0.000 0.101 66 Y C 1.867 177.781 175.900 0.023 0.000 0.908 66 Y CA 0.484 58.606 58.100 0.036 0.000 1.810 66 Y CB 0.016 38.508 38.460 0.053 0.000 1.135 66 Y HN 1.000 nan 8.280 nan 0.000 0.244 67 S N 0.814 116.646 115.700 0.220 0.000 3.246 67 S HA -0.203 4.267 4.470 -0.000 0.000 0.397 67 S C 1.174 175.820 174.600 0.078 0.000 0.944 67 S CA 1.239 59.507 58.200 0.113 0.000 1.198 67 S CB -2.015 61.231 63.200 0.077 0.000 0.874 67 S HN 1.867 nan 8.310 nan 0.000 0.459 68 G N -0.787 108.067 108.800 0.091 0.000 2.253 68 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 68 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 68 G C 0.071 174.989 174.900 0.031 0.000 0.998 68 G CA 0.221 45.355 45.100 0.057 0.000 0.621 68 G HN 0.979 nan 8.290 nan 0.000 0.524 69 L N 0.520 121.754 121.223 0.018 0.000 2.456 69 L HA 0.690 5.029 4.340 -0.000 0.000 0.257 69 L C 0.447 177.294 176.870 -0.037 0.000 1.162 69 L CA -1.123 53.712 54.840 -0.009 0.000 0.808 69 L CB 1.496 43.547 42.059 -0.014 0.000 1.136 69 L HN -0.040 nan 8.230 nan 0.000 0.466 70 V N 0.849 120.738 119.914 -0.041 0.000 2.444 70 V HA 0.811 4.931 4.120 -0.000 0.000 0.294 70 V C -0.049 176.008 176.094 -0.063 0.000 1.022 70 V CA -0.376 61.889 62.300 -0.058 0.000 0.850 70 V CB 1.153 32.953 31.823 -0.039 0.000 0.992 70 V HN 0.903 nan 8.190 nan 0.000 0.426 71 A N 3.556 126.325 122.820 -0.086 0.000 2.532 71 A HA 0.990 5.310 4.320 -0.000 0.000 0.290 71 A C -0.187 177.347 177.584 -0.084 0.000 1.143 71 A CA -0.385 51.605 52.037 -0.078 0.000 0.728 71 A CB 1.603 20.553 19.000 -0.082 0.000 1.317 71 A HN 1.389 nan 8.150 nan 0.000 0.414 72 A N 1.911 124.689 122.820 -0.070 0.000 2.409 72 A HA 0.615 4.935 4.320 -0.000 0.000 0.262 72 A C -2.031 175.509 177.584 -0.073 0.000 1.113 72 A CA -1.102 50.897 52.037 -0.064 0.000 0.790 72 A CB -0.658 18.312 19.000 -0.050 0.000 1.046 72 A HN 0.588 nan 8.150 nan 0.000 0.496 73 P HA 0.141 nan 4.420 nan 0.000 0.268 73 P C -0.113 177.166 177.300 -0.036 0.000 1.205 73 P CA 0.026 63.084 63.100 -0.070 0.000 0.771 73 P CB 0.819 32.475 31.700 -0.073 0.000 0.858 74 M N 1.856 121.448 119.600 -0.013 0.000 2.300 74 M HA 0.247 4.727 4.480 -0.000 0.000 0.313 74 M C 0.283 176.673 176.300 0.150 0.000 0.988 74 M CA 0.196 55.536 55.300 0.066 0.000 1.012 74 M CB -0.130 32.449 32.600 -0.034 0.000 1.586 74 M HN 0.331 nan 8.290 nan 0.000 0.562 75 I N -1.634 118.942 120.570 0.010 0.000 2.841 75 I HA 0.405 4.575 4.170 -0.000 0.000 0.298 75 I C -0.010 176.014 176.117 -0.156 0.000 1.304 75 I CA -1.017 60.205 61.300 -0.129 0.000 1.019 75 I CB 1.777 39.709 38.000 -0.113 0.000 1.282 75 I HN -0.033 nan 8.210 nan 0.000 0.432 76 S N 3.312 118.883 115.700 -0.215 0.000 2.580 76 S HA 0.450 4.920 4.470 -0.000 0.000 0.274 76 S C 0.744 175.267 174.600 -0.129 0.000 1.329 76 S CA -0.626 57.513 58.200 -0.102 0.000 1.036 76 S CB 1.411 64.628 63.200 0.029 0.000 0.919 76 S HN 0.725 nan 8.310 nan 0.000 0.515 77 I N 1.895 122.321 120.570 -0.239 0.000 3.083 77 I HA -0.148 4.022 4.170 -0.000 0.000 0.273 77 I C 2.259 178.303 176.117 -0.121 0.000 1.297 77 I CA 0.987 61.999 61.300 -0.481 0.000 1.452 77 I CB -0.452 37.283 38.000 -0.441 0.000 1.078 77 I HN 0.969 nan 8.210 nan 0.000 0.484 78 T N -3.764 110.839 114.554 0.081 0.000 3.072 78 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 78 T C 1.365 176.202 174.700 0.228 0.000 1.127 78 T CA 0.927 63.113 62.100 0.144 0.000 1.107 78 T CB -0.454 68.493 68.868 0.132 0.000 0.910 78 T HN 0.353 nan 8.240 nan 0.000 0.513 79 H N -0.705 118.460 119.070 0.158 0.000 2.539 79 H HA 0.403 4.958 4.556 -0.000 0.000 0.267 79 H C 0.894 176.480 175.328 0.430 0.000 0.982 79 H CA -0.443 55.761 56.048 0.260 0.000 1.146 79 H CB -0.339 29.583 29.762 0.266 0.000 1.382 79 H HN 0.512 nan 8.280 nan 0.000 0.577 80 F N 0.428 120.481 119.950 0.171 0.000 2.749 80 F HA 0.103 4.630 4.527 -0.000 0.000 0.300 80 F C 0.600 176.443 175.800 0.071 0.000 1.103 80 F CA -0.431 57.635 58.000 0.110 0.000 1.342 80 F CB 0.493 39.548 39.000 0.092 0.000 1.098 80 F HN 0.098 nan 8.300 nan 0.000 0.586 81 Q N 1.875 121.821 119.800 0.244 0.000 2.288 81 Q HA 0.150 4.489 4.340 -0.000 0.000 0.254 81 Q C -0.733 175.325 176.000 0.095 0.000 0.932 81 Q CA -0.706 55.180 55.803 0.138 0.000 0.902 81 Q CB 0.912 29.707 28.738 0.096 0.000 1.203 81 Q HN 0.130 nan 8.270 nan 0.000 0.415 82 D N 1.082 121.523 120.400 0.068 0.000 2.388 82 D HA 0.148 4.788 4.640 -0.000 0.000 0.254 82 D C -0.247 176.074 176.300 0.035 0.000 1.111 82 D CA -0.854 53.174 54.000 0.046 0.000 0.993 82 D CB 0.726 41.546 40.800 0.033 0.000 1.118 82 D HN 0.360 nan 8.370 nan 0.000 0.502 83 R N -0.318 120.199 120.500 0.027 0.000 2.619 83 R HA -0.051 4.289 4.340 -0.000 0.000 0.268 83 R C -0.132 176.179 176.300 0.019 0.000 0.990 83 R CA 0.889 57.002 56.100 0.020 0.000 1.092 83 R CB 0.010 30.320 30.300 0.016 0.000 0.935 83 R HN 0.645 nan 8.270 nan 0.000 0.415 84 E N 0.794 121.005 120.200 0.017 0.000 4.289 84 E HA -0.174 4.176 4.350 -0.000 0.000 0.375 84 E C 0.665 177.277 176.600 0.021 0.000 0.624 84 E CA 0.838 57.248 56.400 0.017 0.000 1.443 84 E CB -1.415 28.294 29.700 0.015 0.000 1.807 84 E HN 1.053 nan 8.360 nan 0.000 0.378 85 G N -0.284 108.532 108.800 0.026 0.000 2.196 85 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.268 85 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.268 85 G C 0.232 175.156 174.900 0.040 0.000 0.975 85 G CA 0.828 45.947 45.100 0.032 0.000 0.648 85 G HN 0.218 nan 8.290 nan 0.000 0.538 86 Q N -0.370 119.453 119.800 0.037 0.000 2.349 86 Q HA 0.312 4.652 4.340 -0.000 0.000 0.287 86 Q C 0.619 176.656 176.000 0.061 0.000 1.044 86 Q CA 0.325 56.152 55.803 0.040 0.000 0.918 86 Q CB 0.720 29.475 28.738 0.029 0.000 1.242 86 Q HN 0.571 nan 8.270 nan 0.000 0.405 87 M N 3.768 123.409 119.600 0.068 0.000 2.069 87 M HA 0.233 4.713 4.480 -0.000 0.000 0.349 87 M C -0.831 175.533 176.300 0.107 0.000 1.194 87 M CA -0.393 54.974 55.300 0.111 0.000 1.081 87 M CB 0.343 33.009 32.600 0.110 0.000 1.500 87 M HN 0.510 nan 8.290 nan 0.000 0.438 88 L N 3.179 124.469 121.223 0.112 0.000 2.474 88 L HA 0.236 4.576 4.340 -0.000 0.000 0.259 88 L C 1.149 178.045 176.870 0.044 0.000 1.232 88 L CA -0.023 54.843 54.840 0.044 0.000 0.821 88 L CB 0.579 42.635 42.059 -0.005 0.000 1.108 88 L HN 0.814 nan 8.230 nan 0.000 0.495 89 A N 0.516 123.308 122.820 -0.046 0.000 2.412 89 A HA 0.231 4.551 4.320 -0.000 0.000 0.253 89 A C -0.182 177.268 177.584 -0.224 0.000 1.334 89 A CA 0.424 52.414 52.037 -0.077 0.000 0.929 89 A CB -0.753 18.197 19.000 -0.083 0.000 0.983 89 A HN 0.740 nan 8.150 nan 0.000 0.508 90 D N -2.608 117.448 120.400 -0.573 0.000 2.997 90 D HA 0.017 4.657 4.640 -0.000 0.000 0.276 90 D C -0.843 174.734 176.300 -1.205 0.000 1.141 90 D CA -0.435 52.927 54.000 -1.063 0.000 0.727 90 D CB 0.502 41.055 40.800 -0.411 0.000 1.306 90 D HN -0.031 nan 8.370 nan 0.000 0.439 91 V N 1.788 121.053 119.914 -1.083 0.000 2.726 91 V HA 0.171 4.291 4.120 -0.000 0.000 0.304 91 V C 1.017 177.042 176.094 -0.115 0.000 1.115 91 V CA 1.039 63.151 62.300 -0.314 0.000 1.264 91 V CB 0.094 31.911 31.823 -0.010 0.000 0.867 91 V HN 0.570 nan 8.190 nan 0.000 0.498 92 S N 5.641 121.357 115.700 0.027 0.000 2.601 92 S HA 0.377 4.847 4.470 -0.000 0.000 0.271 92 S C -1.621 173.023 174.600 0.073 0.000 1.305 92 S CA -1.264 56.955 58.200 0.032 0.000 1.022 92 S CB 1.461 64.695 63.200 0.057 0.000 0.940 92 S HN 0.531 nan 8.310 nan 0.000 0.525 93 P HA -0.097 nan 4.420 nan 0.000 0.218 93 P C 0.328 177.697 177.300 0.115 0.000 1.148 93 P CA 0.999 64.121 63.100 0.037 0.000 0.822 93 P CB -0.028 31.645 31.700 -0.045 0.000 0.784 94 R N -0.115 120.443 120.500 0.096 0.000 2.490 94 R HA 0.254 4.594 4.340 -0.000 0.000 0.280 94 R C 0.287 176.669 176.300 0.136 0.000 1.077 94 R CA -0.149 56.018 56.100 0.111 0.000 1.065 94 R CB 0.420 30.761 30.300 0.068 0.000 1.003 94 R HN -0.046 nan 8.270 nan 0.000 0.470 95 R N 0.416 121.012 120.500 0.160 0.000 2.977 95 R HA -0.234 4.106 4.340 -0.000 0.000 0.441 95 R C 1.085 177.510 176.300 0.209 0.000 0.457 95 R CA 1.447 57.643 56.100 0.160 0.000 1.432 95 R CB -2.259 28.133 30.300 0.153 0.000 2.015 95 R HN 0.866 nan 8.270 nan 0.000 0.316 96 Y N 1.245 121.583 120.300 0.062 0.000 2.081 96 Y HA -0.062 4.488 4.550 -0.000 0.000 0.280 96 Y C 0.992 176.805 175.900 -0.144 0.000 1.163 96 Y CA 1.979 60.039 58.100 -0.066 0.000 1.135 96 Y CB -0.170 38.203 38.460 -0.145 0.000 0.970 96 Y HN 0.042 nan 8.280 nan 0.000 0.498 97 F N 0.610 120.654 119.950 0.156 0.000 2.464 97 F HA 0.121 4.647 4.527 -0.000 0.000 0.353 97 F C 1.275 177.099 175.800 0.040 0.000 1.191 97 F CA -0.616 57.411 58.000 0.045 0.000 1.147 97 F CB -0.081 38.979 39.000 0.100 0.000 1.294 97 F HN 0.167 nan 8.300 nan 0.000 0.583 98 C N -0.916 118.448 119.300 0.106 0.000 2.453 98 C HA -0.179 4.281 4.460 -0.000 0.000 0.277 98 C C 2.778 177.860 174.990 0.153 0.000 1.262 98 C CA 1.204 60.312 59.018 0.151 0.000 1.718 98 C CB -1.546 26.273 27.740 0.132 0.000 2.031 98 C HN 0.835 nan 8.230 nan 0.000 0.480 99 T N 0.929 115.574 114.554 0.150 0.000 2.932 99 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 99 T C 1.624 176.379 174.700 0.091 0.000 1.131 99 T CA 1.607 63.783 62.100 0.127 0.000 1.107 99 T CB -0.502 68.445 68.868 0.132 0.000 0.824 99 T HN 0.677 nan 8.240 nan 0.000 0.552 100 A N -0.264 122.612 122.820 0.093 0.000 2.016 100 A HA 0.168 4.488 4.320 -0.000 0.000 0.217 100 A C 2.514 180.090 177.584 -0.014 0.000 1.162 100 A CA 1.011 53.075 52.037 0.044 0.000 0.662 100 A CB -0.694 18.345 19.000 0.065 0.000 0.812 100 A HN 0.701 nan 8.150 nan 0.000 0.450 101 C N -1.947 117.314 119.300 -0.064 0.000 2.478 101 C HA 0.285 4.745 4.460 -0.000 0.000 0.397 101 C C 0.592 175.424 174.990 -0.263 0.000 1.360 101 C CA -0.605 58.294 59.018 -0.198 0.000 2.191 101 C CB -0.618 26.930 27.740 -0.320 0.000 2.654 101 C HN 0.534 nan 8.230 nan 0.000 0.548 102 H N 1.096 120.173 119.070 0.012 0.000 2.668 102 H HA 0.482 5.038 4.556 -0.000 0.000 0.303 102 H C -0.541 174.778 175.328 -0.014 0.000 1.074 102 H CA 0.494 56.535 56.048 -0.012 0.000 1.406 102 H CB 0.894 30.640 29.762 -0.026 0.000 1.442 102 H HN 0.069 nan 8.280 nan 0.000 0.482 103 V N 7.067 127.031 119.914 0.084 0.000 2.555 103 V HA 0.263 4.383 4.120 -0.000 0.000 0.302 103 V C -1.848 174.251 176.094 0.009 0.000 1.038 103 V CA -1.611 60.709 62.300 0.034 0.000 0.887 103 V CB 2.572 34.401 31.823 0.009 0.000 0.991 103 V HN 0.674 nan 8.190 nan 0.000 0.434 104 P HA 0.411 nan 4.420 nan 0.000 0.282 104 P C -1.412 175.875 177.300 -0.023 0.000 1.287 104 P CA -0.588 62.492 63.100 -0.034 0.000 0.792 104 P CB 1.402 33.084 31.700 -0.031 0.000 1.163 105 Q N -1.131 118.654 119.800 -0.026 0.000 2.456 105 Q HA 0.488 4.828 4.340 -0.000 0.000 0.284 105 Q C -0.319 175.673 176.000 -0.014 0.000 1.061 105 Q CA -0.672 55.120 55.803 -0.017 0.000 0.799 105 Q CB 2.345 31.073 28.738 -0.017 0.000 1.445 105 Q HN 0.537 nan 8.270 nan 0.000 0.411 106 T N -1.925 112.624 114.554 -0.009 0.000 2.905 106 T HA 0.386 4.736 4.350 -0.000 0.000 0.283 106 T C -0.213 174.484 174.700 -0.004 0.000 1.031 106 T CA -0.866 61.230 62.100 -0.007 0.000 1.002 106 T CB 1.024 69.888 68.868 -0.006 0.000 1.200 106 T HN 0.587 nan 8.240 nan 0.000 0.560 107 N N 0.499 119.197 118.700 -0.003 0.000 2.482 107 N HA 0.491 5.231 4.740 -0.000 0.000 0.242 107 N C -0.904 174.605 175.510 -0.000 0.000 1.100 107 N CA -0.440 52.610 53.050 -0.001 0.000 0.946 107 N CB -0.022 38.465 38.487 -0.001 0.000 1.227 107 N HN 0.976 nan 8.380 nan 0.000 0.508 108 A N 2.939 125.759 122.820 0.000 0.000 2.427 108 A HA 0.377 4.697 4.320 -0.000 0.000 0.298 108 A C -0.755 176.831 177.584 0.003 0.000 1.036 108 A CA -0.764 51.274 52.037 0.001 0.000 0.701 108 A CB 1.241 20.241 19.000 -0.000 0.000 1.250 108 A HN 0.651 nan 8.150 nan 0.000 0.412 109 Q N 2.091 121.893 119.800 0.004 0.000 2.294 109 Q HA 0.327 4.667 4.340 -0.000 0.000 0.257 109 Q C -2.227 173.777 176.000 0.006 0.000 0.955 109 Q CA -1.661 54.145 55.803 0.005 0.000 0.936 109 Q CB 0.697 29.438 28.738 0.005 0.000 1.188 109 Q HN 0.454 nan 8.270 nan 0.000 0.420 110 P HA -0.076 nan 4.420 nan 0.000 0.262 110 P C 0.011 177.317 177.300 0.009 0.000 1.182 110 P CA 0.400 63.506 63.100 0.010 0.000 0.761 110 P CB 0.498 32.206 31.700 0.014 0.000 0.795 111 L N 1.909 123.136 121.223 0.008 0.000 2.549 111 L HA 0.052 4.391 4.340 -0.000 0.000 0.229 111 L C 0.739 177.615 176.870 0.009 0.000 1.158 111 L CA 0.606 55.450 54.840 0.007 0.000 0.842 111 L CB -0.218 41.844 42.059 0.006 0.000 0.952 111 L HN 0.170 nan 8.230 nan 0.000 0.452 112 V N -1.187 118.734 119.914 0.012 0.000 2.950 112 V HA 0.150 4.270 4.120 -0.000 0.000 0.295 112 V C -0.166 175.940 176.094 0.020 0.000 1.297 112 V CA -0.878 61.430 62.300 0.015 0.000 0.962 112 V CB 2.502 34.333 31.823 0.014 0.000 1.081 112 V HN 0.240 nan 8.190 nan 0.000 0.432 113 T N 1.176 115.743 114.554 0.023 0.000 2.918 113 T HA 0.292 4.642 4.350 -0.000 0.000 0.302 113 T C -0.109 174.615 174.700 0.040 0.000 1.045 113 T CA -0.320 61.799 62.100 0.031 0.000 1.114 113 T CB 0.779 69.665 68.868 0.029 0.000 0.965 113 T HN 0.605 nan 8.240 nan 0.000 0.540 114 N N 1.411 120.145 118.700 0.057 0.000 2.446 114 N HA 0.139 4.879 4.740 -0.000 0.000 0.265 114 N C -0.247 175.328 175.510 0.107 0.000 0.975 114 N CA -0.456 52.642 53.050 0.080 0.000 0.928 114 N CB 1.480 40.019 38.487 0.087 0.000 1.160 114 N HN 0.717 nan 8.380 nan 0.000 0.495 115 E N 2.745 123.002 120.200 0.096 0.000 2.301 115 E HA 0.017 4.367 4.350 -0.000 0.000 0.195 115 E C -0.337 176.329 176.600 0.110 0.000 1.171 115 E CA -0.291 56.157 56.400 0.080 0.000 1.142 115 E CB -0.227 29.501 29.700 0.046 0.000 1.218 115 E HN 0.396 nan 8.360 nan 0.000 0.448 116 F N 2.476 122.439 119.950 0.022 0.000 2.538 116 F HA 0.090 4.617 4.527 -0.000 0.000 0.371 116 F C 0.289 176.108 175.800 0.031 0.000 1.087 116 F CA -0.623 57.394 58.000 0.028 0.000 1.250 116 F CB 0.474 39.501 39.000 0.046 0.000 1.110 116 F HN -0.134 nan 8.300 nan 0.000 0.570 117 R N 4.118 124.172 120.500 -0.744 0.000 2.668 117 R HA 0.242 4.582 4.340 -0.000 0.000 0.279 117 R C -1.103 174.675 176.300 -0.869 0.000 0.976 117 R CA -0.985 54.744 56.100 -0.618 0.000 0.978 117 R CB 1.076 31.198 30.300 -0.297 0.000 1.133 117 R HN 0.699 nan 8.270 nan 0.000 0.484 118 D N 1.035 121.163 120.400 -0.452 0.000 2.341 118 D HA 0.065 4.705 4.640 -0.000 0.000 0.245 118 D C 1.497 177.706 176.300 -0.153 0.000 1.106 118 D CA -0.267 53.578 54.000 -0.259 0.000 0.905 118 D CB 0.937 41.671 40.800 -0.110 0.000 1.202 118 D HN 0.425 nan 8.370 nan 0.000 0.426 119 M N 1.510 121.078 119.600 -0.054 0.000 2.080 119 M HA -0.067 4.413 4.480 -0.000 0.000 0.260 119 M C 0.221 176.506 176.300 -0.024 0.000 1.068 119 M CA 1.156 56.442 55.300 -0.024 0.000 1.109 119 M CB -0.612 32.006 32.600 0.030 0.000 1.342 119 M HN 0.205 nan 8.290 nan 0.000 0.405 120 L N 1.414 122.629 121.223 -0.013 0.000 2.312 120 L HA 0.311 4.651 4.340 -0.000 0.000 0.281 120 L C 0.514 177.368 176.870 -0.026 0.000 1.070 120 L CA -0.231 54.601 54.840 -0.013 0.000 0.805 120 L CB 1.014 43.073 42.059 -0.001 0.000 1.174 120 L HN 0.499 nan 8.230 nan 0.000 0.434 121 T N 0.333 114.871 114.554 -0.027 0.000 3.389 121 T HA -0.199 4.151 4.350 -0.000 0.000 0.422 121 T C 0.042 174.711 174.700 -0.051 0.000 0.767 121 T CA -0.054 62.027 62.100 -0.032 0.000 2.199 121 T CB -2.121 66.732 68.868 -0.025 0.000 1.700 121 T HN 0.488 nan 8.240 nan 0.000 0.698 122 L N 1.433 122.621 121.223 -0.058 0.000 5.009 122 L HA 0.092 4.432 4.340 -0.000 0.000 0.250 122 L C 1.574 178.394 176.870 -0.084 0.000 1.560 122 L CA 0.663 55.452 54.840 -0.085 0.000 0.930 122 L CB -0.535 41.482 42.059 -0.071 0.000 1.457 122 L HN 0.700 nan 8.230 nan 0.000 0.414 123 M N 1.346 120.898 119.600 -0.080 0.000 2.277 123 M HA 0.408 4.888 4.480 -0.000 0.000 0.350 123 M C -2.362 173.886 176.300 -0.087 0.000 1.180 123 M CA -1.700 53.562 55.300 -0.063 0.000 1.103 123 M CB 1.612 34.188 32.600 -0.042 0.000 1.577 123 M HN -0.138 nan 8.290 nan 0.000 0.459 124 P HA 0.011 nan 4.420 nan 0.000 0.261 124 P C -0.998 176.280 177.300 -0.036 0.000 1.183 124 P CA 0.227 63.295 63.100 -0.054 0.000 0.761 124 P CB 0.211 31.904 31.700 -0.012 0.000 0.785 125 A N 3.780 126.575 122.820 -0.043 0.000 2.565 125 A HA 0.356 4.676 4.320 -0.000 0.000 0.237 125 A C 0.567 178.188 177.584 0.062 0.000 1.053 125 A CA 0.682 52.735 52.037 0.028 0.000 0.755 125 A CB -0.383 18.710 19.000 0.154 0.000 0.980 125 A HN 0.537 nan 8.150 nan 0.000 0.506 126 S N 2.085 117.813 115.700 0.047 0.000 2.668 126 S HA 0.459 4.929 4.470 -0.000 0.000 0.277 126 S C 0.005 174.626 174.600 0.035 0.000 1.170 126 S CA -0.816 57.408 58.200 0.040 0.000 0.994 126 S CB 1.171 64.386 63.200 0.024 0.000 1.051 126 S HN 0.687 nan 8.310 nan 0.000 0.484 127 N N 2.674 121.395 118.700 0.035 0.000 2.511 127 N HA 0.393 5.133 4.740 -0.000 0.000 0.190 127 N C 0.763 176.282 175.510 0.014 0.000 1.037 127 N CA 1.147 54.211 53.050 0.024 0.000 0.895 127 N CB -0.067 38.433 38.487 0.022 0.000 1.149 127 N HN 1.040 nan 8.380 nan 0.000 0.437 128 E N 0.000 120.208 120.200 0.014 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