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 1ly2_1_A DATA FIRST_RESID 0 DATA SEQUENCE EAScGSPPPI LNGRISYYST PIAVGTVIRY ScSGTFRLIG EKSLLcITKD DATA SEQUENCE KVDGTWDKPA PKcEYFNKYS ScPEPIVPGG YKIRGSTPYR HGDSVTFAcK DATA SEQUENCE TNFSMNGNKS VWcQANNMWG PTRLPTcVSI 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.582 176.600 -0.031 0.000 1.382 0 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 0 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 1 A N 1.033 123.829 122.820 -0.040 0.000 2.425 1 A HA 0.604 4.923 4.320 -0.002 0.000 0.242 1 A C 0.198 177.737 177.584 -0.074 0.000 1.077 1 A CA 0.603 52.607 52.037 -0.056 0.000 0.781 1 A CB 0.147 19.109 19.000 -0.064 0.000 1.020 1 A HN 0.698 nan 8.150 nan 0.000 0.494 2 S N -0.571 115.074 115.700 -0.091 0.000 2.607 2 S HA 0.620 5.089 4.470 -0.002 0.000 0.273 2 S C -0.696 173.801 174.600 -0.172 0.000 1.148 2 S CA -0.764 57.367 58.200 -0.116 0.000 0.833 2 S CB 0.823 63.983 63.200 -0.066 0.000 1.130 2 S HN 0.924 nan 8.310 nan 0.000 0.470 3 c N 1.268 119.716 118.600 -0.254 0.000 2.365 3 c HA 0.910 5.479 4.570 -0.002 0.000 0.349 3 c C 1.510 175.522 174.090 -0.130 0.000 1.191 3 c CA 0.023 56.136 56.329 -0.360 0.000 2.114 3 c CB 0.765 42.715 42.510 -0.933 0.000 2.367 3 c HN 1.142 nan 8.230 nan 0.000 0.530 4 G N 1.234 110.013 108.800 -0.034 0.000 2.563 4 G HA2 0.425 4.384 3.960 -0.002 0.000 0.283 4 G HA3 0.425 4.384 3.960 -0.002 0.000 0.283 4 G C -0.211 174.834 174.900 0.242 0.000 1.309 4 G CA -0.198 44.957 45.100 0.092 0.000 1.022 4 G HN 0.826 nan 8.290 nan 0.000 0.501 5 S N 1.307 117.115 115.700 0.179 0.000 2.558 5 S HA 0.161 4.630 4.470 -0.002 0.000 0.291 5 S C -2.029 172.643 174.600 0.120 0.000 1.306 5 S CA -0.371 57.911 58.200 0.137 0.000 1.056 5 S CB 0.659 63.915 63.200 0.094 0.000 0.836 5 S HN 0.363 nan 8.310 nan 0.000 0.504 6 P HA 0.253 nan 4.420 nan 0.000 0.272 6 P C -2.536 174.600 177.300 -0.275 0.000 1.223 6 P CA -1.232 61.522 63.100 -0.577 0.000 0.784 6 P CB -0.358 30.809 31.700 -0.888 0.000 0.923 7 P HA 0.135 nan 4.420 nan 0.000 0.271 7 P C -2.141 175.152 177.300 -0.012 0.000 1.226 7 P CA -0.890 62.154 63.100 -0.094 0.000 0.765 7 P CB -0.710 30.917 31.700 -0.122 0.000 0.835 8 P HA 0.167 nan 4.420 nan 0.000 0.271 8 P C -0.571 176.754 177.300 0.041 0.000 1.244 8 P CA 0.111 63.219 63.100 0.014 0.000 0.793 8 P CB 0.938 32.634 31.700 -0.006 0.000 0.984 9 I N 1.048 121.643 120.570 0.042 0.000 2.500 9 I HA 0.195 4.364 4.170 -0.002 0.000 0.286 9 I C -0.683 175.408 176.117 -0.043 0.000 1.063 9 I CA -1.450 59.862 61.300 0.020 0.000 1.062 9 I CB 1.475 39.549 38.000 0.123 0.000 1.223 9 I HN 0.094 nan 8.210 nan 0.000 0.435 10 L N 8.171 129.353 121.223 -0.068 0.000 2.499 10 L HA 0.243 4.582 4.340 -0.002 0.000 0.273 10 L C 0.733 177.479 176.870 -0.208 0.000 1.195 10 L CA 0.852 55.630 54.840 -0.103 0.000 0.882 10 L CB -0.314 41.699 42.059 -0.075 0.000 1.133 10 L HN 0.875 nan 8.230 nan 0.000 0.483 11 N N 1.670 120.220 118.700 -0.250 0.000 2.708 11 N HA -0.190 4.549 4.740 -0.002 0.000 0.251 11 N C 0.095 175.372 175.510 -0.389 0.000 1.123 11 N CA 0.873 53.656 53.050 -0.445 0.000 0.739 11 N CB -1.176 36.689 38.487 -1.037 0.000 1.113 11 N HN 0.921 nan 8.380 nan 0.000 0.561 12 G N -0.959 107.721 108.800 -0.200 0.000 3.015 12 G HA2 0.822 4.781 3.960 -0.002 0.000 0.281 12 G HA3 0.822 4.781 3.960 -0.002 0.000 0.281 12 G C -0.944 173.911 174.900 -0.075 0.000 1.386 12 G CA -0.689 44.340 45.100 -0.117 0.000 0.959 12 G HN 0.019 nan 8.290 nan 0.000 0.522 13 R N -0.916 119.548 120.500 -0.061 0.000 2.795 13 R HA 0.557 4.896 4.340 -0.002 0.000 0.275 13 R C -1.214 174.986 176.300 -0.165 0.000 0.981 13 R CA -0.737 55.312 56.100 -0.085 0.000 0.917 13 R CB 2.335 32.601 30.300 -0.058 0.000 1.202 13 R HN 0.432 nan 8.270 nan 0.000 0.469 14 I N 0.977 121.420 120.570 -0.212 0.000 2.530 14 I HA 0.201 4.371 4.170 -0.002 0.000 0.297 14 I C 0.828 176.853 176.117 -0.154 0.000 1.011 14 I CA -0.693 60.392 61.300 -0.359 0.000 1.107 14 I CB 2.221 39.957 38.000 -0.439 0.000 1.285 14 I HN 0.672 nan 8.210 nan 0.000 0.436 15 S N 4.568 120.192 115.700 -0.127 0.000 2.608 15 S HA 0.190 4.659 4.470 -0.002 0.000 0.261 15 S C -0.350 174.301 174.600 0.086 0.000 1.314 15 S CA -0.359 57.842 58.200 0.002 0.000 0.992 15 S CB 0.551 63.764 63.200 0.021 0.000 0.935 15 S HN 0.471 nan 8.310 nan 0.000 0.564 16 Y N 2.298 122.598 120.300 -0.001 0.000 2.712 16 Y HA 0.298 4.848 4.550 -0.001 0.000 0.333 16 Y C -0.279 175.672 175.900 0.084 0.000 1.225 16 Y CA 0.389 58.473 58.100 -0.028 0.000 1.499 16 Y CB 0.037 38.469 38.460 -0.047 0.000 1.288 16 Y HN 0.713 nan 8.280 nan 0.000 0.575 17 Y N 2.268 122.113 120.300 -0.759 0.000 2.479 17 Y HA 0.605 5.154 4.550 -0.001 0.000 0.338 17 Y C -1.097 174.439 175.900 -0.607 0.000 1.055 17 Y CA -1.250 56.605 58.100 -0.408 0.000 1.023 17 Y CB 0.452 38.828 38.460 -0.140 0.000 1.287 17 Y HN 0.566 nan 8.280 nan 0.000 0.447 18 S N 1.081 116.719 115.700 -0.104 0.000 2.654 18 S HA 0.800 5.269 4.470 -0.002 0.000 0.283 18 S C -0.265 174.379 174.600 0.073 0.000 1.180 18 S CA -0.235 57.939 58.200 -0.043 0.000 1.021 18 S CB 1.529 64.822 63.200 0.154 0.000 1.018 18 S HN 1.066 nan 8.310 nan 0.000 0.532 19 T N -0.579 114.001 114.554 0.042 0.000 2.829 19 T HA 0.681 5.030 4.350 -0.002 0.000 0.280 19 T C -2.456 172.274 174.700 0.050 0.000 0.999 19 T CA -1.495 60.649 62.100 0.073 0.000 0.983 19 T CB 0.526 69.433 68.868 0.065 0.000 0.968 19 T HN 0.682 nan 8.240 nan 0.000 0.446 20 P HA 0.362 nan 4.420 nan 0.000 0.272 20 P C -0.566 176.765 177.300 0.052 0.000 1.223 20 P CA -0.581 62.545 63.100 0.043 0.000 0.784 20 P CB 0.691 32.402 31.700 0.019 0.000 0.923 21 I N 1.519 122.117 120.570 0.047 0.000 2.347 21 I HA 0.222 4.391 4.170 -0.002 0.000 0.294 21 I C 1.072 177.157 176.117 -0.053 0.000 1.090 21 I CA -0.525 60.794 61.300 0.032 0.000 1.314 21 I CB 0.455 38.475 38.000 0.033 0.000 1.423 21 I HN 0.430 nan 8.210 nan 0.000 0.503 22 A N 6.530 129.337 122.820 -0.022 0.000 2.366 22 A HA 0.400 4.719 4.320 -0.002 0.000 0.249 22 A C 0.158 177.689 177.584 -0.087 0.000 1.084 22 A CA -0.409 51.602 52.037 -0.044 0.000 0.794 22 A CB 0.486 19.482 19.000 -0.007 0.000 1.034 22 A HN 0.472 nan 8.150 nan 0.000 0.491 23 V N 1.583 121.442 119.914 -0.091 0.000 2.529 23 V HA 0.444 4.564 4.120 -0.002 0.000 0.292 23 V C 1.470 177.530 176.094 -0.056 0.000 1.028 23 V CA 1.834 64.071 62.300 -0.105 0.000 1.074 23 V CB 0.112 31.884 31.823 -0.085 0.000 0.958 23 V HN 1.819 nan 8.190 nan 0.000 0.481 24 G N 3.717 112.487 108.800 -0.050 0.000 2.253 24 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.209 24 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.209 24 G C 0.349 175.270 174.900 0.035 0.000 0.997 24 G CA -0.058 45.041 45.100 -0.001 0.000 0.640 24 G HN 0.698 nan 8.290 nan 0.000 0.496 25 T N 1.362 115.933 114.554 0.027 0.000 2.928 25 T HA 0.460 4.809 4.350 -0.002 0.000 0.305 25 T C 0.224 175.046 174.700 0.203 0.000 1.035 25 T CA 0.517 62.682 62.100 0.109 0.000 1.145 25 T CB 2.151 71.091 68.868 0.119 0.000 0.963 25 T HN 0.564 nan 8.240 nan 0.000 0.545 26 V N 4.731 124.771 119.914 0.210 0.000 2.680 26 V HA 0.657 4.776 4.120 -0.002 0.000 0.309 26 V C -0.004 176.196 176.094 0.177 0.000 1.052 26 V CA -0.943 61.486 62.300 0.215 0.000 0.908 26 V CB 1.657 33.566 31.823 0.143 0.000 1.001 26 V HN 0.831 nan 8.190 nan 0.000 0.431 27 I N 1.740 122.376 120.570 0.110 0.000 2.730 27 I HA 0.787 4.957 4.170 -0.002 0.000 0.298 27 I C -0.798 175.305 176.117 -0.023 0.000 1.089 27 I CA -0.995 60.293 61.300 -0.020 0.000 1.041 27 I CB 2.424 40.267 38.000 -0.260 0.000 1.235 27 I HN 0.381 nan 8.210 nan 0.000 0.423 28 R N 3.488 123.951 120.500 -0.061 0.000 2.637 28 R HA 0.537 4.876 4.340 -0.002 0.000 0.291 28 R C -1.719 174.507 176.300 -0.123 0.000 0.963 28 R CA -0.872 55.227 56.100 -0.002 0.000 0.901 28 R CB 1.729 32.044 30.300 0.024 0.000 1.160 28 R HN 0.636 nan 8.270 nan 0.000 0.457 29 Y N 0.109 120.363 120.300 -0.077 0.000 2.457 29 Y HA 0.446 4.995 4.550 -0.002 0.000 0.333 29 Y C 0.643 176.500 175.900 -0.070 0.000 1.119 29 Y CA -0.160 57.884 58.100 -0.093 0.000 1.143 29 Y CB 2.134 40.512 38.460 -0.136 0.000 1.230 29 Y HN 0.728 nan 8.280 nan 0.000 0.469 30 S N 0.060 115.798 115.700 0.065 0.000 2.596 30 S HA 0.811 5.280 4.470 -0.002 0.000 0.270 30 S C -1.496 173.108 174.600 0.007 0.000 1.155 30 S CA -0.905 57.312 58.200 0.027 0.000 0.827 30 S CB 1.102 64.308 63.200 0.010 0.000 1.130 30 S HN 0.633 nan 8.310 nan 0.000 0.467 31 c N 0.841 119.446 118.600 0.008 0.000 2.719 31 c HA 0.877 5.446 4.570 -0.002 0.000 0.327 31 c C 1.031 175.151 174.090 0.050 0.000 1.238 31 c CA -0.579 55.754 56.329 0.007 0.000 1.727 31 c CB 1.756 44.294 42.510 0.047 0.000 2.256 31 c HN 1.014 nan 8.230 nan 0.000 0.489 32 S N 0.411 116.171 115.700 0.100 0.000 2.608 32 S HA 0.358 4.827 4.470 -0.002 0.000 0.261 32 S C 1.434 176.135 174.600 0.167 0.000 1.314 32 S CA 0.484 58.775 58.200 0.151 0.000 0.992 32 S CB 0.674 64.010 63.200 0.227 0.000 0.935 32 S HN 1.018 nan 8.310 nan 0.000 0.564 33 G N 0.655 109.507 108.800 0.088 0.000 2.475 33 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.220 33 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.220 33 G C 1.229 176.092 174.900 -0.061 0.000 1.125 33 G CA 1.401 46.501 45.100 0.001 0.000 0.755 33 G HN 0.912 nan 8.290 nan 0.000 0.565 34 T N -2.438 112.100 114.554 -0.027 0.000 3.169 34 T HA 0.446 4.795 4.350 -0.002 0.000 0.250 34 T C 0.212 174.618 174.700 -0.490 0.000 1.111 34 T CA -0.346 61.600 62.100 -0.256 0.000 1.010 34 T CB -0.303 68.427 68.868 -0.230 0.000 0.984 34 T HN 0.031 nan 8.240 nan 0.000 0.537 35 F N 0.673 120.589 119.950 -0.057 0.000 2.611 35 F HA 0.732 5.258 4.527 -0.001 0.000 0.324 35 F C 0.291 176.036 175.800 -0.092 0.000 1.061 35 F CA -1.515 56.478 58.000 -0.012 0.000 0.954 35 F CB 1.562 40.593 39.000 0.052 0.000 1.301 35 F HN -0.309 nan 8.300 nan 0.000 0.482 36 R N 1.677 122.235 120.500 0.096 0.000 2.561 36 R HA 0.444 4.783 4.340 -0.002 0.000 0.297 36 R C -1.512 174.765 176.300 -0.039 0.000 0.969 36 R CA -1.081 54.969 56.100 -0.084 0.000 0.879 36 R CB 2.065 32.139 30.300 -0.375 0.000 1.178 36 R HN 0.539 nan 8.270 nan 0.000 0.445 37 L N 4.148 125.338 121.223 -0.055 0.000 2.360 37 L HA 0.281 4.620 4.340 -0.002 0.000 0.276 37 L C -0.473 176.226 176.870 -0.284 0.000 1.121 37 L CA 0.291 55.054 54.840 -0.129 0.000 0.845 37 L CB 0.351 42.341 42.059 -0.114 0.000 1.143 37 L HN 0.393 nan 8.230 nan 0.000 0.452 38 I N 5.646 126.010 120.570 -0.343 0.000 2.382 38 I HA 0.699 4.868 4.170 -0.002 0.000 0.286 38 I C 0.580 176.262 176.117 -0.725 0.000 1.002 38 I CA -0.245 60.769 61.300 -0.476 0.000 1.135 38 I CB 0.288 38.224 38.000 -0.107 0.000 1.288 38 I HN 0.737 nan 8.210 nan 0.000 0.448 39 G N 5.906 113.803 108.800 -1.506 0.000 2.570 39 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.686 39 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.686 39 G C -0.624 173.484 174.900 -1.319 0.000 1.257 39 G CA -1.016 43.343 45.100 -1.235 0.000 0.846 39 G HN 0.490 nan 8.290 nan 0.000 0.627 40 E N 0.412 120.241 120.200 -0.618 0.000 2.558 40 E HA 0.029 4.378 4.350 -0.002 0.000 0.255 40 E C 1.653 178.133 176.600 -0.201 0.000 0.968 40 E CA 0.643 56.940 56.400 -0.172 0.000 0.939 40 E CB 0.930 30.655 29.700 0.043 0.000 0.921 40 E HN 0.744 nan 8.360 nan 0.000 0.477 41 K N 0.794 121.152 120.400 -0.071 0.000 2.366 41 K HA 0.047 4.366 4.320 -0.002 0.000 0.198 41 K C 0.299 176.955 176.600 0.093 0.000 1.044 41 K CA 0.377 56.657 56.287 -0.011 0.000 0.973 41 K CB 0.365 32.894 32.500 0.047 0.000 0.767 41 K HN 0.035 nan 8.250 nan 0.000 0.475 42 S N 1.099 116.846 115.700 0.078 0.000 2.451 42 S HA 0.448 4.917 4.470 -0.002 0.000 0.301 42 S C -1.008 173.651 174.600 0.099 0.000 1.116 42 S CA -0.927 57.339 58.200 0.109 0.000 1.093 42 S CB 1.325 64.586 63.200 0.101 0.000 1.017 42 S HN 0.080 nan 8.310 nan 0.000 0.482 43 L N 3.005 124.303 121.223 0.125 0.000 2.334 43 L HA 0.662 5.001 4.340 -0.002 0.000 0.276 43 L C -0.767 176.296 176.870 0.321 0.000 1.014 43 L CA -0.519 54.416 54.840 0.158 0.000 0.815 43 L CB 1.615 43.676 42.059 0.004 0.000 1.268 43 L HN 0.605 nan 8.230 nan 0.000 0.428 44 L N 3.182 124.634 121.223 0.382 0.000 2.362 44 L HA 0.546 4.885 4.340 -0.002 0.000 0.275 44 L C -0.753 176.259 176.870 0.237 0.000 0.998 44 L CA -0.280 54.748 54.840 0.313 0.000 0.820 44 L CB 1.623 43.776 42.059 0.157 0.000 1.270 44 L HN 0.727 nan 8.230 nan 0.000 0.415 45 c N 7.404 125.978 118.600 -0.044 0.000 2.464 45 c HA 0.644 5.213 4.570 -0.002 0.000 0.370 45 c C 0.347 174.301 174.090 -0.225 0.000 1.267 45 c CA -0.727 55.314 56.329 -0.481 0.000 1.781 45 c CB -2.018 40.039 42.510 -0.754 0.000 2.431 45 c HN 0.770 nan 8.230 nan 0.000 0.556 46 I N 3.423 123.878 120.570 -0.192 0.000 3.206 46 I HA 0.814 4.983 4.170 -0.002 0.000 0.313 46 I C -0.394 175.652 176.117 -0.118 0.000 1.103 46 I CA -0.342 60.894 61.300 -0.107 0.000 0.985 46 I CB 2.269 40.242 38.000 -0.046 0.000 1.240 46 I HN 0.479 nan 8.210 nan 0.000 0.464 47 T N 0.575 115.084 114.554 -0.076 0.000 2.971 47 T HA 0.321 4.670 4.350 -0.002 0.000 0.304 47 T C -0.004 174.671 174.700 -0.042 0.000 1.038 47 T CA -0.577 61.482 62.100 -0.067 0.000 1.007 47 T CB 1.832 70.659 68.868 -0.068 0.000 1.055 47 T HN 0.881 nan 8.240 nan 0.000 0.451 48 K N 1.665 122.044 120.400 -0.035 0.000 2.211 48 K HA 0.065 4.384 4.320 -0.002 0.000 0.201 48 K C 0.768 177.356 176.600 -0.020 0.000 1.052 48 K CA 1.226 57.499 56.287 -0.022 0.000 0.973 48 K CB 0.332 32.822 32.500 -0.018 0.000 0.766 48 K HN 0.700 nan 8.250 nan 0.000 0.466 49 D N -1.048 119.338 120.400 -0.024 0.000 2.469 49 D HA 0.047 4.686 4.640 -0.002 0.000 0.213 49 D C -0.174 176.113 176.300 -0.022 0.000 1.135 49 D CA -0.116 53.872 54.000 -0.020 0.000 0.834 49 D CB 0.430 41.219 40.800 -0.018 0.000 1.009 49 D HN -0.005 nan 8.370 nan 0.000 0.507 50 K N -1.076 119.307 120.400 -0.028 0.000 3.472 50 K HA -0.176 4.143 4.320 -0.002 0.000 0.315 50 K C 0.596 177.178 176.600 -0.030 0.000 1.320 50 K CA 0.800 57.069 56.287 -0.029 0.000 0.962 50 K CB -1.447 31.040 32.500 -0.022 0.000 1.251 50 K HN 0.195 nan 8.250 nan 0.000 0.443 51 V N -0.303 119.592 119.914 -0.031 0.000 2.854 51 V HA 0.053 4.173 4.120 -0.002 0.000 0.236 51 V C 0.562 176.633 176.094 -0.038 0.000 1.157 51 V CA 0.781 63.064 62.300 -0.030 0.000 1.187 51 V CB 0.308 32.117 31.823 -0.023 0.000 0.949 51 V HN 0.154 nan 8.190 nan 0.000 0.488 52 D N 0.605 120.979 120.400 -0.044 0.000 2.192 52 D HA 0.518 5.157 4.640 -0.002 0.000 0.246 52 D C -0.029 176.222 176.300 -0.082 0.000 1.042 52 D CA 0.178 54.144 54.000 -0.055 0.000 0.847 52 D CB 2.171 42.944 40.800 -0.044 0.000 1.186 52 D HN 0.275 nan 8.370 nan 0.000 0.461 53 G N -0.057 108.673 108.800 -0.116 0.000 2.367 53 G HA2 0.507 4.466 3.960 -0.002 0.000 0.314 53 G HA3 0.507 4.466 3.960 -0.002 0.000 0.314 53 G C -0.511 174.256 174.900 -0.222 0.000 1.130 53 G CA -0.236 44.754 45.100 -0.183 0.000 0.864 53 G HN 0.308 nan 8.290 nan 0.000 0.486 54 T N 0.462 114.861 114.554 -0.258 0.000 2.900 54 T HA 0.464 4.813 4.350 -0.002 0.000 0.303 54 T C -1.338 173.195 174.700 -0.279 0.000 1.142 54 T CA -0.631 61.333 62.100 -0.226 0.000 1.007 54 T CB 0.787 69.610 68.868 -0.076 0.000 1.156 54 T HN 0.439 nan 8.240 nan 0.000 0.490 55 W N 3.142 124.429 121.300 -0.022 0.000 2.218 55 W HA 0.233 4.893 4.660 -0.000 0.000 0.326 55 W C 1.658 178.168 176.519 -0.015 0.000 1.276 55 W CA -0.374 56.959 57.345 -0.021 0.000 1.210 55 W CB 0.653 30.098 29.460 -0.026 0.000 1.143 55 W HN 0.781 nan 8.180 nan 0.000 0.563 56 D N 1.426 121.963 120.400 0.228 0.000 2.350 56 D HA -0.109 4.530 4.640 -0.002 0.000 0.216 56 D C 0.122 176.485 176.300 0.104 0.000 0.968 56 D CA 0.909 54.984 54.000 0.125 0.000 0.894 56 D CB 0.081 40.943 40.800 0.104 0.000 0.909 56 D HN 0.555 nan 8.370 nan 0.000 0.520 57 K N -1.503 118.968 120.400 0.117 0.000 2.607 57 K HA 0.559 4.878 4.320 -0.002 0.000 0.287 57 K C -3.339 173.265 176.600 0.007 0.000 0.996 57 K CA -1.609 54.708 56.287 0.050 0.000 0.876 57 K CB 0.795 33.311 32.500 0.026 0.000 1.496 57 K HN -0.327 nan 8.250 nan 0.000 0.415 58 P HA 0.117 nan 4.420 nan 0.000 0.272 58 P C -0.921 176.252 177.300 -0.211 0.000 1.230 58 P CA -0.350 62.695 63.100 -0.091 0.000 0.788 58 P CB 0.621 32.275 31.700 -0.078 0.000 0.949 59 A N 2.945 125.582 122.820 -0.306 0.000 2.351 59 A HA 0.491 4.810 4.320 -0.002 0.000 0.257 59 A C -1.868 175.401 177.584 -0.525 0.000 1.087 59 A CA -0.962 50.709 52.037 -0.609 0.000 0.798 59 A CB -0.943 17.679 19.000 -0.630 0.000 1.033 59 A HN 0.443 nan 8.150 nan 0.000 0.488 60 P HA 0.389 nan 4.420 nan 0.000 0.289 60 P C -1.058 176.036 177.300 -0.342 0.000 1.299 60 P CA -0.328 62.496 63.100 -0.461 0.000 0.766 60 P CB 0.618 32.020 31.700 -0.495 0.000 1.226 61 K N -1.583 118.674 120.400 -0.238 0.000 2.482 61 K HA 0.610 4.929 4.320 -0.002 0.000 0.257 61 K C -1.537 175.010 176.600 -0.089 0.000 0.969 61 K CA -0.821 55.384 56.287 -0.137 0.000 0.842 61 K CB 1.053 33.502 32.500 -0.085 0.000 1.359 61 K HN 0.285 nan 8.250 nan 0.000 0.441 62 c N 1.777 120.349 118.600 -0.048 0.000 2.264 62 c HA 0.372 4.941 4.570 -0.002 0.000 0.324 62 c C -0.462 173.746 174.090 0.196 0.000 1.267 62 c CA -0.484 55.856 56.329 0.017 0.000 1.618 62 c CB -0.344 42.077 42.510 -0.149 0.000 2.278 62 c HN 0.746 nan 8.230 nan 0.000 0.499 63 E N 1.398 121.780 120.200 0.303 0.000 2.175 63 E HA 0.197 4.546 4.350 -0.002 0.000 0.278 63 E C -0.926 176.024 176.600 0.583 0.000 0.969 63 E CA -0.527 56.133 56.400 0.432 0.000 0.796 63 E CB 1.374 31.335 29.700 0.436 0.000 1.104 63 E HN 0.643 nan 8.360 nan 0.000 0.395 64 Y N 3.304 123.839 120.300 0.391 0.000 2.721 64 Y HA -0.078 4.471 4.550 -0.002 0.000 0.329 64 Y C -0.166 175.845 175.900 0.185 0.000 1.211 64 Y CA -0.204 57.895 58.100 -0.000 0.000 1.512 64 Y CB 0.028 38.440 38.460 -0.081 0.000 1.249 64 Y HN 0.435 nan 8.280 nan 0.000 0.549 65 F N 7.524 127.143 119.950 -0.552 0.000 2.612 65 F HA 0.034 4.560 4.527 -0.002 0.000 0.389 65 F C -0.034 175.643 175.800 -0.206 0.000 1.055 65 F CA 0.054 57.912 58.000 -0.238 0.000 1.232 65 F CB 0.017 38.779 39.000 -0.398 0.000 1.044 65 F HN 0.577 nan 8.300 nan 0.000 0.560 66 N N 6.327 124.724 118.700 -0.506 0.000 2.564 66 N HA 0.089 4.828 4.740 -0.002 0.000 0.248 66 N C 0.555 175.413 175.510 -1.086 0.000 0.986 66 N CA -0.454 52.193 53.050 -0.671 0.000 0.921 66 N CB 0.949 39.187 38.487 -0.416 0.000 1.136 66 N HN 0.794 nan 8.380 nan 0.000 0.509 67 K N 2.414 121.957 120.400 -1.427 0.000 2.442 67 K HA -0.101 4.218 4.320 -0.002 0.000 0.198 67 K C 0.277 176.503 176.600 -0.623 0.000 1.042 67 K CA 1.143 56.729 56.287 -1.168 0.000 0.958 67 K CB -0.141 31.857 32.500 -0.837 0.000 0.766 67 K HN 0.492 nan 8.250 nan 0.000 0.474 68 Y N 1.482 121.618 120.300 -0.273 0.000 2.510 68 Y HA 0.175 4.724 4.550 -0.002 0.000 0.273 68 Y C 0.884 176.706 175.900 -0.130 0.000 1.119 68 Y CA -0.682 57.326 58.100 -0.153 0.000 1.286 68 Y CB 0.359 38.742 38.460 -0.128 0.000 1.061 68 Y HN -0.096 nan 8.280 nan 0.000 0.542 69 S N 1.143 116.811 115.700 -0.053 0.000 2.568 69 S HA 0.301 4.770 4.470 -0.002 0.000 0.282 69 S C 0.232 174.820 174.600 -0.020 0.000 1.338 69 S CA -0.135 58.026 58.200 -0.064 0.000 1.045 69 S CB 0.561 63.659 63.200 -0.171 0.000 0.873 69 S HN 0.396 nan 8.310 nan 0.000 0.516 70 S N 0.780 116.463 115.700 -0.027 0.000 2.547 70 S HA 0.618 5.087 4.470 -0.002 0.000 0.270 70 S C -1.076 173.492 174.600 -0.053 0.000 1.150 70 S CA -0.952 57.247 58.200 -0.001 0.000 0.850 70 S CB 0.527 63.750 63.200 0.039 0.000 1.118 70 S HN 0.672 nan 8.310 nan 0.000 0.461 71 c N 3.190 121.756 118.600 -0.057 0.000 2.493 71 c HA 0.835 5.404 4.570 -0.002 0.000 0.326 71 c C -2.113 172.103 174.090 0.210 0.000 1.200 71 c CA -1.154 55.074 56.329 -0.169 0.000 1.739 71 c CB 1.354 43.282 42.510 -0.970 0.000 2.300 71 c HN 0.851 nan 8.230 nan 0.000 0.500 72 P HA 0.164 nan 4.420 nan 0.000 0.274 72 P C -0.804 176.798 177.300 0.503 0.000 1.256 72 P CA -0.054 63.253 63.100 0.344 0.000 0.795 72 P CB 0.547 32.388 31.700 0.235 0.000 1.038 73 E N 2.252 122.679 120.200 0.378 0.000 2.498 73 E HA 0.071 4.420 4.350 -0.002 0.000 0.252 73 E C -1.811 174.840 176.600 0.085 0.000 1.025 73 E CA -1.394 55.167 56.400 0.269 0.000 0.938 73 E CB -0.477 29.361 29.700 0.232 0.000 0.947 73 E HN 0.239 nan 8.360 nan 0.000 0.478 74 P HA 0.213 nan 4.420 nan 0.000 0.280 74 P C -0.700 176.567 177.300 -0.054 0.000 1.244 74 P CA -0.065 62.852 63.100 -0.306 0.000 0.784 74 P CB 0.786 31.910 31.700 -0.961 0.000 0.913 75 I N 2.457 122.975 120.570 -0.088 0.000 2.498 75 I HA 0.307 4.476 4.170 -0.002 0.000 0.290 75 I C -0.429 175.546 176.117 -0.236 0.000 1.032 75 I CA -1.109 60.150 61.300 -0.070 0.000 1.073 75 I CB 2.551 40.534 38.000 -0.027 0.000 1.251 75 I HN 0.005 nan 8.210 nan 0.000 0.426 76 V N 7.538 127.267 119.914 -0.308 0.000 2.349 76 V HA 0.316 4.435 4.120 -0.002 0.000 0.284 76 V C -2.287 173.672 176.094 -0.225 0.000 1.014 76 V CA -1.700 60.354 62.300 -0.410 0.000 0.826 76 V CB 1.454 32.794 31.823 -0.806 0.000 1.009 76 V HN 0.556 nan 8.190 nan 0.000 0.431 77 P HA 0.249 nan 4.420 nan 0.000 0.265 77 P C 1.049 178.220 177.300 -0.215 0.000 1.193 77 P CA 1.259 64.277 63.100 -0.136 0.000 0.765 77 P CB 0.732 32.387 31.700 -0.076 0.000 0.823 78 G N 1.510 110.089 108.800 -0.370 0.000 2.179 78 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.260 78 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.260 78 G C 0.473 175.015 174.900 -0.597 0.000 0.977 78 G CA -0.113 44.441 45.100 -0.909 0.000 0.641 78 G HN 0.935 nan 8.290 nan 0.000 0.533 79 G N -1.059 107.598 108.800 -0.237 0.000 2.818 79 G HA2 0.930 4.889 3.960 -0.002 0.000 0.286 79 G HA3 0.930 4.889 3.960 -0.002 0.000 0.286 79 G C -0.929 174.075 174.900 0.173 0.000 1.364 79 G CA -0.450 44.631 45.100 -0.031 0.000 0.938 79 G HN 1.478 nan 8.290 nan 0.000 0.490 80 Y N -1.775 118.574 120.300 0.081 0.000 2.552 80 Y HA 0.696 5.245 4.550 -0.001 0.000 0.337 80 Y C -0.342 175.606 175.900 0.079 0.000 1.094 80 Y CA -1.472 56.682 58.100 0.090 0.000 1.028 80 Y CB 1.632 40.089 38.460 -0.005 0.000 1.321 80 Y HN 0.571 nan 8.280 nan 0.000 0.456 81 K N 3.744 124.114 120.400 -0.051 0.000 2.379 81 K HA 0.285 4.604 4.320 -0.002 0.000 0.284 81 K C 0.372 176.811 176.600 -0.269 0.000 1.044 81 K CA 0.091 56.117 56.287 -0.436 0.000 0.974 81 K CB 0.421 32.677 32.500 -0.406 0.000 0.962 81 K HN 0.930 nan 8.250 nan 0.000 0.474 82 I N 0.677 121.029 120.570 -0.362 0.000 4.082 82 I HA 0.313 4.483 4.170 -0.002 0.000 0.337 82 I C 0.179 176.196 176.117 -0.166 0.000 1.352 82 I CA -0.481 60.692 61.300 -0.211 0.000 1.097 82 I CB 0.435 38.291 38.000 -0.240 0.000 1.048 82 I HN 0.352 nan 8.210 nan 0.000 0.393 83 R N 1.609 121.971 120.500 -0.229 0.000 2.579 83 R HA 0.554 4.893 4.340 -0.002 0.000 0.260 83 R C -1.239 174.948 176.300 -0.188 0.000 1.103 83 R CA 0.091 56.090 56.100 -0.169 0.000 0.942 83 R CB 2.145 32.348 30.300 -0.161 0.000 1.251 83 R HN 0.411 nan 8.270 nan 0.000 0.450 84 G N 1.073 109.824 108.800 -0.082 0.000 2.764 84 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.678 84 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.678 84 G C -1.665 173.296 174.900 0.102 0.000 1.341 84 G CA -0.170 44.945 45.100 0.024 0.000 0.836 84 G HN 0.522 nan 8.290 nan 0.000 0.632 85 S N -0.030 115.729 115.700 0.098 0.000 2.536 85 S HA 0.816 5.285 4.470 -0.002 0.000 0.287 85 S C 0.257 174.622 174.600 -0.392 0.000 1.101 85 S CA 0.445 58.606 58.200 -0.066 0.000 0.950 85 S CB 2.022 65.185 63.200 -0.061 0.000 1.056 85 S HN 1.555 nan 8.310 nan 0.000 0.481 86 T N 4.378 118.603 114.554 -0.548 0.000 2.913 86 T HA 0.514 4.864 4.350 -0.002 0.000 0.297 86 T C -2.226 172.264 174.700 -0.349 0.000 1.029 86 T CA -1.234 60.406 62.100 -0.766 0.000 1.104 86 T CB 0.240 68.835 68.868 -0.455 0.000 0.964 86 T HN 0.605 nan 8.240 nan 0.000 0.532 87 P HA 0.235 nan 4.420 nan 0.000 0.277 87 P C -1.420 175.699 177.300 -0.302 0.000 1.240 87 P CA -0.422 62.508 63.100 -0.283 0.000 0.798 87 P CB 0.391 32.035 31.700 -0.092 0.000 0.979 88 Y N 1.734 122.093 120.300 0.100 0.000 2.454 88 Y HA 0.271 4.821 4.550 -0.001 0.000 0.345 88 Y C 1.321 177.240 175.900 0.031 0.000 0.970 88 Y CA -0.780 57.385 58.100 0.108 0.000 1.204 88 Y CB 0.685 39.280 38.460 0.225 0.000 1.122 88 Y HN 0.058 nan 8.280 nan 0.000 0.514 89 R N 0.329 120.931 120.500 0.171 0.000 2.606 89 R HA 0.193 4.532 4.340 -0.002 0.000 0.249 89 R C -0.097 176.326 176.300 0.205 0.000 1.127 89 R CA -1.069 55.125 56.100 0.157 0.000 1.133 89 R CB 0.228 30.633 30.300 0.174 0.000 1.243 89 R HN 0.746 nan 8.270 nan 0.000 0.558 90 H N -0.213 118.934 119.070 0.128 0.000 3.107 90 H HA 0.021 4.576 4.556 -0.002 0.000 0.301 90 H C 0.803 176.270 175.328 0.232 0.000 0.981 90 H CA 1.310 57.448 56.048 0.151 0.000 1.443 90 H CB 0.232 30.072 29.762 0.129 0.000 1.479 90 H HN 0.814 nan 8.280 nan 0.000 0.564 91 G N 4.334 113.192 108.800 0.098 0.000 2.234 91 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.235 91 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.235 91 G C -0.046 175.013 174.900 0.265 0.000 0.997 91 G CA 0.125 45.281 45.100 0.092 0.000 0.623 91 G HN 0.643 nan 8.290 nan 0.000 0.514 92 D N 1.321 121.848 120.400 0.212 0.000 2.372 92 D HA 0.549 5.188 4.640 -0.002 0.000 0.243 92 D C 0.848 177.238 176.300 0.149 0.000 1.121 92 D CA 1.007 55.124 54.000 0.194 0.000 0.898 92 D CB 1.468 42.415 40.800 0.245 0.000 1.202 92 D HN 0.659 nan 8.370 nan 0.000 0.428 93 S N -0.353 115.324 115.700 -0.039 0.000 2.634 93 S HA 0.797 5.266 4.470 -0.002 0.000 0.296 93 S C -0.661 173.787 174.600 -0.252 0.000 1.104 93 S CA -0.820 57.154 58.200 -0.377 0.000 0.920 93 S CB 1.730 64.254 63.200 -1.127 0.000 1.111 93 S HN 0.161 nan 8.310 nan 0.000 0.493 94 V N 0.998 120.642 119.914 -0.450 0.000 2.789 94 V HA 0.696 4.815 4.120 -0.002 0.000 0.311 94 V C -0.592 175.137 176.094 -0.608 0.000 1.073 94 V CA -0.442 61.521 62.300 -0.562 0.000 0.921 94 V CB 2.382 33.670 31.823 -0.890 0.000 1.009 94 V HN 1.112 nan 8.190 nan 0.000 0.426 95 T N 4.167 118.361 114.554 -0.599 0.000 2.863 95 T HA 0.746 5.095 4.350 -0.002 0.000 0.285 95 T C -1.002 173.329 174.700 -0.615 0.000 1.009 95 T CA -0.195 61.638 62.100 -0.445 0.000 0.989 95 T CB 1.194 69.896 68.868 -0.276 0.000 1.004 95 T HN 0.287 nan 8.240 nan 0.000 0.455 96 F N 0.997 120.787 119.950 -0.267 0.000 2.556 96 F HA 0.806 5.332 4.527 -0.001 0.000 0.327 96 F C 0.349 175.951 175.800 -0.330 0.000 1.059 96 F CA -0.938 56.875 58.000 -0.311 0.000 0.953 96 F CB 1.683 40.524 39.000 -0.265 0.000 1.227 96 F HN 0.673 nan 8.300 nan 0.000 0.478 97 A N 0.425 123.072 122.820 -0.289 0.000 2.475 97 A HA 0.699 5.018 4.320 -0.002 0.000 0.301 97 A C -1.391 176.045 177.584 -0.246 0.000 1.059 97 A CA -0.660 51.178 52.037 -0.332 0.000 0.710 97 A CB 0.784 19.454 19.000 -0.550 0.000 1.288 97 A HN 0.823 nan 8.150 nan 0.000 0.408 98 c N 1.554 120.137 118.600 -0.029 0.000 2.459 98 c HA 0.419 4.988 4.570 -0.002 0.000 0.374 98 c C 1.021 175.255 174.090 0.241 0.000 1.241 98 c CA -0.512 55.867 56.329 0.083 0.000 2.352 98 c CB 0.293 42.882 42.510 0.132 0.000 2.490 98 c HN 0.894 nan 8.230 nan 0.000 0.583 99 K N 0.832 121.347 120.400 0.192 0.000 2.187 99 K HA 0.164 4.483 4.320 -0.002 0.000 0.247 99 K C 0.361 177.123 176.600 0.271 0.000 1.019 99 K CA 0.073 56.476 56.287 0.193 0.000 0.893 99 K CB 0.183 32.647 32.500 -0.059 0.000 1.025 99 K HN 0.641 nan 8.250 nan 0.000 0.500 100 T N 2.206 116.881 114.554 0.201 0.000 2.908 100 T HA -0.013 4.337 4.350 -0.002 0.000 0.301 100 T C 0.305 175.156 174.700 0.252 0.000 1.019 100 T CA 0.617 62.825 62.100 0.180 0.000 1.152 100 T CB -0.296 68.633 68.868 0.101 0.000 0.966 100 T HN 0.755 nan 8.240 nan 0.000 0.540 101 N N -0.067 118.731 118.700 0.162 0.000 2.901 101 N HA -0.152 4.587 4.740 -0.002 0.000 0.248 101 N C -0.995 174.476 175.510 -0.064 0.000 1.044 101 N CA 0.367 53.446 53.050 0.047 0.000 0.847 101 N CB -1.107 37.374 38.487 -0.009 0.000 1.127 101 N HN 0.428 nan 8.380 nan 0.000 0.562 102 F N 0.206 120.173 119.950 0.029 0.000 2.546 102 F HA 0.635 5.161 4.527 -0.002 0.000 0.320 102 F C 0.387 176.200 175.800 0.021 0.000 1.076 102 F CA -0.645 57.369 58.000 0.024 0.000 0.928 102 F CB 2.088 41.108 39.000 0.033 0.000 1.189 102 F HN -0.180 nan 8.300 nan 0.000 0.465 103 S N 3.573 119.372 115.700 0.166 0.000 2.521 103 S HA 0.608 5.077 4.470 -0.002 0.000 0.295 103 S C -0.788 173.867 174.600 0.091 0.000 1.098 103 S CA -0.725 57.533 58.200 0.097 0.000 0.999 103 S CB 0.971 64.195 63.200 0.041 0.000 1.034 103 S HN 0.705 nan 8.310 nan 0.000 0.483 104 M N 4.234 123.871 119.600 0.062 0.000 2.274 104 M HA 0.459 4.938 4.480 -0.002 0.000 0.344 104 M C -1.166 175.146 176.300 0.021 0.000 1.161 104 M CA -0.270 55.051 55.300 0.035 0.000 1.126 104 M CB 0.545 33.156 32.600 0.018 0.000 1.522 104 M HN 0.603 nan 8.290 nan 0.000 0.461 105 N N 2.929 121.634 118.700 0.008 0.000 2.399 105 N HA 0.721 5.460 4.740 -0.002 0.000 0.284 105 N C -0.537 174.971 175.510 -0.003 0.000 1.025 105 N CA 0.136 53.189 53.050 0.006 0.000 0.885 105 N CB 1.859 40.349 38.487 0.004 0.000 1.339 105 N HN 1.003 nan 8.380 nan 0.000 0.487 106 G N 1.704 110.508 108.800 0.007 0.000 2.498 106 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.651 106 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.651 106 G C -1.081 173.833 174.900 0.024 0.000 1.284 106 G CA -0.993 44.114 45.100 0.011 0.000 0.950 106 G HN 0.509 nan 8.290 nan 0.000 0.511 107 N N 0.782 119.507 118.700 0.042 0.000 2.497 107 N HA 0.159 4.898 4.740 -0.002 0.000 0.271 107 N C 1.682 177.229 175.510 0.061 0.000 1.142 107 N CA 0.528 53.621 53.050 0.071 0.000 0.965 107 N CB 1.318 39.877 38.487 0.120 0.000 1.077 107 N HN 0.790 nan 8.380 nan 0.000 0.462 108 K N -0.091 120.345 120.400 0.060 0.000 2.365 108 K HA 0.050 4.369 4.320 -0.002 0.000 0.199 108 K C 0.145 176.782 176.600 0.063 0.000 1.045 108 K CA 0.579 56.900 56.287 0.056 0.000 0.962 108 K CB 0.256 32.771 32.500 0.025 0.000 0.759 108 K HN 0.126 nan 8.250 nan 0.000 0.469 109 S N 0.902 116.618 115.700 0.028 0.000 2.513 109 S HA 0.511 4.980 4.470 -0.002 0.000 0.299 109 S C -0.728 173.814 174.600 -0.096 0.000 1.087 109 S CA -0.856 57.254 58.200 -0.149 0.000 1.012 109 S CB 2.133 65.132 63.200 -0.335 0.000 1.044 109 S HN 0.221 nan 8.310 nan 0.000 0.485 110 V N -0.701 119.071 119.914 -0.237 0.000 3.040 110 V HA 0.718 4.837 4.120 -0.002 0.000 0.312 110 V C -1.322 174.797 176.094 0.041 0.000 1.115 110 V CA -0.907 61.461 62.300 0.114 0.000 0.998 110 V CB 1.673 33.616 31.823 0.199 0.000 1.042 110 V HN 0.914 nan 8.190 nan 0.000 0.433 111 W N 0.509 122.051 121.300 0.404 0.000 2.689 111 W HA 0.528 5.187 4.660 -0.002 0.000 0.340 111 W C -0.428 176.217 176.519 0.210 0.000 1.060 111 W CA -0.836 56.717 57.345 0.347 0.000 1.218 111 W CB 2.168 31.729 29.460 0.169 0.000 1.410 111 W HN 0.931 nan 8.180 nan 0.000 0.528 112 c N 4.121 122.773 118.600 0.087 0.000 2.442 112 c HA 0.255 4.824 4.570 -0.002 0.000 0.362 112 c C 0.441 174.561 174.090 0.051 0.000 1.242 112 c CA 0.139 56.237 56.329 -0.386 0.000 1.741 112 c CB -1.041 41.206 42.510 -0.438 0.000 2.378 112 c HN 0.591 nan 8.230 nan 0.000 0.549 113 Q N 3.797 123.599 119.800 0.003 0.000 2.249 113 Q HA 0.422 4.761 4.340 -0.002 0.000 0.226 113 Q C 1.192 177.155 176.000 -0.061 0.000 0.983 113 Q CA -0.031 55.840 55.803 0.114 0.000 0.930 113 Q CB 0.975 29.752 28.738 0.065 0.000 1.193 113 Q HN 0.842 nan 8.270 nan 0.000 0.508 114 A N 1.577 124.242 122.820 -0.258 0.000 2.019 114 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 114 A C 1.334 178.780 177.584 -0.230 0.000 1.164 114 A CA 1.750 53.473 52.037 -0.523 0.000 0.644 114 A CB -0.627 18.076 19.000 -0.495 0.000 0.805 114 A HN 0.827 nan 8.150 nan 0.000 0.449 115 N N -0.190 118.435 118.700 -0.126 0.000 2.434 115 N HA -0.076 4.663 4.740 -0.002 0.000 0.196 115 N C -0.154 175.306 175.510 -0.084 0.000 1.183 115 N CA 0.587 53.589 53.050 -0.080 0.000 0.849 115 N CB -0.847 37.616 38.487 -0.040 0.000 0.992 115 N HN 0.447 nan 8.380 nan 0.000 0.460 116 N N -0.711 117.915 118.700 -0.123 0.000 2.741 116 N HA -0.179 4.560 4.740 -0.002 0.000 0.250 116 N C -0.929 174.480 175.510 -0.168 0.000 1.115 116 N CA 0.814 53.780 53.050 -0.140 0.000 0.724 116 N CB -1.301 37.134 38.487 -0.087 0.000 1.090 116 N HN 0.506 nan 8.380 nan 0.000 0.558 117 M N -0.711 118.786 119.600 -0.171 0.000 2.644 117 M HA 0.364 4.843 4.480 -0.002 0.000 0.304 117 M C -0.587 175.604 176.300 -0.181 0.000 1.215 117 M CA -0.632 54.588 55.300 -0.133 0.000 0.871 117 M CB 1.720 34.316 32.600 -0.007 0.000 1.740 117 M HN 0.032 nan 8.290 nan 0.000 0.464 118 W N 0.688 122.024 121.300 0.060 0.000 2.272 118 W HA 0.574 5.233 4.660 -0.002 0.000 0.318 118 W C 0.579 177.157 176.519 0.098 0.000 1.255 118 W CA 0.379 57.769 57.345 0.075 0.000 1.200 118 W CB 0.916 30.398 29.460 0.036 0.000 1.170 118 W HN 0.727 nan 8.180 nan 0.000 0.549 119 G N 1.913 110.952 108.800 0.398 0.000 2.561 119 G HA2 0.275 4.234 3.960 -0.002 0.000 0.310 119 G HA3 0.275 4.234 3.960 -0.002 0.000 0.310 119 G C -2.571 172.546 174.900 0.361 0.000 1.292 119 G CA -0.777 44.498 45.100 0.291 0.000 0.811 119 G HN 0.126 nan 8.290 nan 0.000 0.482 120 P HA 0.113 nan 4.420 nan 0.000 0.241 120 P C 0.844 178.209 177.300 0.109 0.000 1.191 120 P CA 0.952 64.124 63.100 0.119 0.000 0.771 120 P CB 0.186 31.907 31.700 0.035 0.000 0.929 121 T N -2.888 111.751 114.554 0.141 0.000 2.937 121 T HA 0.469 4.818 4.350 -0.002 0.000 0.283 121 T C 0.464 175.227 174.700 0.104 0.000 1.012 121 T CA -0.957 61.205 62.100 0.103 0.000 0.997 121 T CB 1.463 70.390 68.868 0.098 0.000 1.136 121 T HN -0.133 nan 8.240 nan 0.000 0.551 122 R N 0.104 120.642 120.500 0.064 0.000 2.738 122 R HA 0.365 4.705 4.340 -0.002 0.000 0.268 122 R C 0.165 176.475 176.300 0.017 0.000 1.062 122 R CA -0.579 55.546 56.100 0.042 0.000 1.158 122 R CB 0.182 30.492 30.300 0.016 0.000 1.046 122 R HN 0.515 nan 8.270 nan 0.000 0.493 123 L N 3.425 124.629 121.223 -0.032 0.000 2.467 123 L HA 0.159 4.498 4.340 -0.002 0.000 0.270 123 L C -1.535 175.239 176.870 -0.159 0.000 1.205 123 L CA -1.631 53.125 54.840 -0.139 0.000 0.828 123 L CB 0.022 41.927 42.059 -0.256 0.000 1.101 123 L HN 0.398 nan 8.230 nan 0.000 0.479 124 P HA 0.088 nan 4.420 nan 0.000 0.272 124 P C -0.783 176.409 177.300 -0.180 0.000 1.230 124 P CA -0.277 62.730 63.100 -0.156 0.000 0.788 124 P CB 0.684 32.298 31.700 -0.143 0.000 0.949 125 T N 1.166 115.661 114.554 -0.099 0.000 2.797 125 T HA 0.325 4.674 4.350 -0.002 0.000 0.279 125 T C -0.397 174.287 174.700 -0.026 0.000 0.991 125 T CA -0.215 61.842 62.100 -0.070 0.000 0.979 125 T CB 0.430 69.281 68.868 -0.029 0.000 0.943 125 T HN 0.369 nan 8.240 nan 0.000 0.444 126 c N 3.857 122.457 118.600 -0.000 0.000 2.264 126 c HA 0.665 5.234 4.570 -0.002 0.000 0.324 126 c C 0.221 174.485 174.090 0.290 0.000 1.267 126 c CA -0.759 55.639 56.329 0.114 0.000 1.618 126 c CB -0.328 42.199 42.510 0.029 0.000 2.278 126 c HN 0.683 nan 8.230 nan 0.000 0.499 127 V N 3.534 123.602 119.914 0.257 0.000 2.459 127 V HA 0.406 4.525 4.120 -0.002 0.000 0.295 127 V C 0.423 176.467 176.094 -0.083 0.000 1.029 127 V CA -0.276 62.113 62.300 0.149 0.000 0.874 127 V CB 1.924 33.770 31.823 0.038 0.000 0.985 127 V HN 0.888 nan 8.190 nan 0.000 0.438 128 S N 5.350 120.775 115.700 -0.459 0.000 2.525 128 S HA 0.405 4.874 4.470 -0.002 0.000 0.285 128 S C -0.149 174.211 174.600 -0.400 0.000 1.283 128 S CA -0.343 57.295 58.200 -0.937 0.000 1.072 128 S CB -0.344 62.350 63.200 -0.843 0.000 0.867 128 S HN 0.579 nan 8.310 nan 0.000 0.492 129 I N 0.000 120.374 120.570 -0.327 0.000 2.984 129 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 129 I CA 0.000 61.201 61.300 -0.165 0.000 1.566 129 I CB 0.000 37.942 38.000 -0.097 0.000 1.214 129 I HN 0.000 nan 8.210 nan 0.000 0.494