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 1ilu_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMS FCTFPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 1 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 2 E N 0.039 120.202 120.200 -0.061 0.000 2.194 2 E HA 0.153 nan 4.350 nan 0.000 0.284 2 E C 0.108 176.653 176.600 -0.091 0.000 1.035 2 E CA -0.184 56.192 56.400 -0.040 0.000 0.836 2 E CB 0.593 30.271 29.700 -0.036 0.000 1.070 2 E HN 0.334 8.651 8.360 -0.073 0.000 0.401 3 c N 3.150 121.729 118.600 -0.035 0.000 4.297 3 c HA -0.291 nan 4.570 nan 0.000 0.290 3 c C -1.242 172.402 174.090 -0.744 0.000 1.444 3 c CA 0.132 56.383 56.329 -0.130 0.000 1.982 3 c CB -2.482 39.971 42.510 -0.095 0.000 1.276 3 c HN 0.911 9.181 8.230 0.067 0.000 0.797 4 S N -3.765 111.494 115.700 -0.734 0.000 2.550 4 S HA 0.644 nan 4.470 nan 0.000 0.270 4 S C -1.874 172.412 174.600 -0.523 0.000 1.145 4 S CA -0.722 56.943 58.200 -0.892 0.000 0.852 4 S CB 3.266 66.165 63.200 -0.501 0.000 1.119 4 S HN -0.888 7.160 8.310 -0.366 0.042 0.465 5 V N 0.562 120.209 119.914 -0.444 0.000 3.040 5 V HA 0.453 nan 4.120 nan 0.000 0.312 5 V C -2.547 173.423 176.094 -0.206 0.000 1.115 5 V CA -1.925 60.273 62.300 -0.170 0.000 0.998 5 V CB 4.752 36.593 31.823 0.029 0.000 1.042 5 V HN 0.763 8.593 8.190 -0.601 0.000 0.433 6 D N 5.870 126.188 120.400 -0.138 0.000 2.502 6 D HA 0.816 nan 4.640 nan 0.000 0.249 6 D C -1.854 174.387 176.300 -0.099 0.000 1.092 6 D CA -0.424 53.500 54.000 -0.126 0.000 0.839 6 D CB 2.143 42.890 40.800 -0.089 0.000 1.264 6 D HN 0.047 8.361 8.370 -0.094 0.000 0.511 7 I N 3.230 123.733 120.570 -0.111 0.000 2.619 7 I HA 0.358 nan 4.170 nan 0.000 0.292 7 I C -2.479 173.643 176.117 0.008 0.000 1.100 7 I CA -2.027 59.226 61.300 -0.077 0.000 1.043 7 I CB 3.888 41.761 38.000 -0.211 0.000 1.239 7 I HN 0.676 8.811 8.210 -0.126 0.000 0.420 8 Q N 6.519 126.360 119.800 0.070 0.000 2.282 8 Q HA 0.606 nan 4.340 nan 0.000 0.260 8 Q C -1.090 175.006 176.000 0.160 0.000 0.964 8 Q CA -1.418 54.444 55.803 0.100 0.000 0.880 8 Q CB 3.276 32.053 28.738 0.065 0.000 1.286 8 Q HN 0.116 8.725 8.270 0.065 -0.299 0.445 9 G N 2.243 111.091 108.800 0.079 0.000 2.574 9 G HA2 0.468 nan 3.960 nan 0.000 0.306 9 G HA3 0.468 nan 3.960 nan 0.000 0.306 9 G C -2.396 172.338 174.900 -0.276 0.000 1.334 9 G CA -0.836 44.154 45.100 -0.183 0.000 0.954 9 G HN 0.351 8.689 8.290 0.080 0.000 0.500 10 N N 2.809 121.391 118.700 -0.197 0.000 2.566 10 N HA 0.158 nan 4.740 nan 0.000 0.299 10 N C 0.325 175.873 175.510 0.064 0.000 1.277 10 N CA -2.025 51.006 53.050 -0.032 0.000 0.965 10 N CB 1.801 40.287 38.487 -0.002 0.000 1.142 10 N HN -0.270 7.967 8.380 -0.239 0.000 0.596 11 D N -2.864 117.601 120.400 0.109 0.000 2.363 11 D HA -0.063 nan 4.640 nan 0.000 0.220 11 D C 0.220 176.526 176.300 0.010 0.000 0.994 11 D CA 2.422 56.480 54.000 0.097 0.000 0.890 11 D CB -0.560 40.288 40.800 0.080 0.000 0.906 11 D HN 0.390 8.818 8.370 0.098 0.000 0.530 12 Q N -1.417 118.368 119.800 -0.026 0.000 2.204 12 Q HA 0.099 nan 4.340 nan 0.000 0.209 12 Q C -0.532 175.395 176.000 -0.121 0.000 0.861 12 Q CA -1.492 54.276 55.803 -0.059 0.000 0.971 12 Q CB -0.672 28.042 28.738 -0.041 0.000 1.095 12 Q HN -0.433 8.022 8.270 -0.022 -0.198 0.486 13 M N -5.254 114.242 119.600 -0.173 0.000 2.217 13 M HA -0.570 nan 4.480 nan 0.000 0.187 13 M C -1.270 174.831 176.300 -0.332 0.000 0.642 13 M CA 1.401 56.498 55.300 -0.337 0.000 0.450 13 M CB -2.661 29.653 32.600 -0.477 0.000 1.039 13 M HN -0.505 7.608 8.290 -0.103 0.115 0.916 14 Q N -1.638 117.992 119.800 -0.283 0.000 2.331 14 Q HA 0.316 nan 4.340 nan 0.000 0.267 14 Q C -1.252 174.644 176.000 -0.174 0.000 1.006 14 Q CA -1.840 53.858 55.803 -0.175 0.000 0.818 14 Q CB 2.726 31.422 28.738 -0.070 0.000 1.276 14 Q HN -0.452 7.926 8.270 -0.255 -0.261 0.450 15 F N 3.271 123.151 119.950 -0.117 0.000 2.382 15 F HA 0.096 nan 4.527 nan 0.000 0.331 15 F C 0.589 176.368 175.800 -0.035 0.000 1.121 15 F CA -0.459 57.494 58.000 -0.079 0.000 1.183 15 F CB 0.714 39.712 39.000 -0.002 0.000 1.207 15 F HN 0.216 8.534 8.300 0.031 0.000 0.555 16 N N -0.555 118.259 118.700 0.191 0.000 2.515 16 N HA -0.190 nan 4.740 nan 0.000 0.185 16 N C -0.654 174.904 175.510 0.079 0.000 1.109 16 N CA 0.931 54.039 53.050 0.097 0.000 0.903 16 N CB 0.317 38.841 38.487 0.062 0.000 0.969 16 N HN 0.165 8.676 8.380 0.218 0.000 0.450 17 T N -2.088 112.520 114.554 0.090 0.000 2.900 17 T HA 0.254 nan 4.350 nan 0.000 0.303 17 T C -1.568 173.185 174.700 0.088 0.000 1.142 17 T CA -0.297 61.841 62.100 0.065 0.000 1.007 17 T CB 1.164 70.052 68.868 0.034 0.000 1.156 17 T HN -0.353 7.908 8.240 0.125 0.054 0.490 18 N N 1.451 120.200 118.700 0.081 0.000 2.194 18 N HA 0.096 nan 4.740 nan 0.000 0.231 18 N C -2.238 173.321 175.510 0.080 0.000 1.247 18 N CA -0.170 52.938 53.050 0.095 0.000 0.884 18 N CB 0.905 39.447 38.487 0.093 0.000 1.146 18 N HN 0.188 8.607 8.380 0.066 0.000 0.516 19 A N -0.310 122.551 122.820 0.069 0.000 2.442 19 A HA 0.472 nan 4.320 nan 0.000 0.284 19 A C -2.527 175.094 177.584 0.061 0.000 1.058 19 A CA 0.371 52.446 52.037 0.062 0.000 0.738 19 A CB 1.850 20.879 19.000 0.048 0.000 1.242 19 A HN -0.763 7.425 8.150 0.065 0.000 0.421 20 I N 3.616 124.226 120.570 0.066 0.000 2.474 20 I HA 0.239 nan 4.170 nan 0.000 0.294 20 I C -1.226 174.889 176.117 -0.003 0.000 1.005 20 I CA -0.896 60.434 61.300 0.051 0.000 1.113 20 I CB 3.464 41.523 38.000 0.099 0.000 1.289 20 I HN 0.334 8.588 8.210 0.073 0.000 0.436 21 T N 6.415 120.948 114.554 -0.035 0.000 2.856 21 T HA 0.583 nan 4.350 nan 0.000 0.283 21 T C -0.997 173.598 174.700 -0.174 0.000 1.008 21 T CA -1.057 61.004 62.100 -0.065 0.000 0.997 21 T CB 1.505 70.364 68.868 -0.016 0.000 0.992 21 T HN 0.168 8.405 8.240 -0.005 0.000 0.454 22 V N 5.615 125.395 119.914 -0.223 0.000 2.409 22 V HA 0.250 nan 4.120 nan 0.000 0.291 22 V C -1.591 174.441 176.094 -0.103 0.000 1.020 22 V CA -1.387 60.721 62.300 -0.320 0.000 0.848 22 V CB 2.612 34.181 31.823 -0.425 0.000 0.990 22 V HN 0.888 8.991 8.190 -0.144 0.000 0.430 23 D N 5.678 126.062 120.400 -0.027 0.000 2.348 23 D HA 0.099 nan 4.640 nan 0.000 0.253 23 D C 0.956 177.263 176.300 0.012 0.000 1.161 23 D CA -0.444 53.560 54.000 0.006 0.000 0.876 23 D CB 0.960 41.777 40.800 0.028 0.000 1.160 23 D HN 0.475 8.850 8.370 0.008 0.000 0.459 24 K N 6.610 127.016 120.400 0.010 0.000 2.520 24 K HA -0.372 nan 4.320 nan 0.000 0.197 24 K C 1.162 177.775 176.600 0.021 0.000 1.044 24 K CA 2.849 59.147 56.287 0.017 0.000 0.938 24 K CB -0.164 32.347 32.500 0.018 0.000 0.767 24 K HN 0.222 8.476 8.250 0.008 0.000 0.481 25 S N -1.842 113.871 115.700 0.021 0.000 2.561 25 S HA 0.007 nan 4.470 nan 0.000 0.225 25 S C 0.272 174.885 174.600 0.022 0.000 0.977 25 S CA 0.778 58.989 58.200 0.019 0.000 0.926 25 S CB 0.028 63.238 63.200 0.016 0.000 0.769 25 S HN -0.196 8.192 8.310 0.021 -0.065 0.533 26 c N 2.493 121.114 118.600 0.035 0.000 2.514 26 c HA 0.018 nan 4.570 nan 0.000 0.392 26 c C 0.076 174.182 174.090 0.028 0.000 1.294 26 c CA 1.462 57.816 56.329 0.042 0.000 1.957 26 c CB 0.187 42.761 42.510 0.106 0.000 2.541 26 c HN -0.003 8.087 8.230 0.039 0.164 0.569 27 K N 3.274 123.679 120.400 0.009 0.000 2.323 27 K HA -0.027 nan 4.320 nan 0.000 0.197 27 K C -1.511 175.088 176.600 -0.001 0.000 1.043 27 K CA 1.285 57.578 56.287 0.009 0.000 0.997 27 K CB 0.660 33.161 32.500 0.002 0.000 0.807 27 K HN 0.468 8.717 8.250 -0.002 0.000 0.497 28 Q N -2.980 116.799 119.800 -0.034 0.000 2.359 28 Q HA 0.367 nan 4.340 nan 0.000 0.274 28 Q C -1.211 174.693 176.000 -0.160 0.000 1.074 28 Q CA -0.914 54.829 55.803 -0.101 0.000 0.810 28 Q CB 3.754 32.424 28.738 -0.113 0.000 1.342 28 Q HN -0.732 7.491 8.270 -0.031 0.029 0.427 29 F N 3.931 123.523 119.950 -0.597 0.000 2.520 29 F HA 0.340 nan 4.527 nan 0.000 0.322 29 F C -2.130 173.217 175.800 -0.756 0.000 1.103 29 F CA -1.477 56.116 58.000 -0.678 0.000 0.926 29 F CB 4.228 42.752 39.000 -0.793 0.000 1.154 29 F HN 0.832 8.793 8.300 -0.565 0.000 0.453 30 T N 7.773 121.705 114.554 -1.037 0.000 2.807 30 T HA 0.551 nan 4.350 nan 0.000 0.279 30 T C -2.060 172.251 174.700 -0.647 0.000 0.993 30 T CA -0.589 61.119 62.100 -0.652 0.000 0.970 30 T CB 1.826 70.414 68.868 -0.466 0.000 0.950 30 T HN 0.344 7.723 8.240 -1.436 0.000 0.441 31 V N 5.533 125.179 119.914 -0.446 0.000 2.398 31 V HA 0.458 nan 4.120 nan 0.000 0.286 31 V C -1.543 174.329 176.094 -0.370 0.000 1.026 31 V CA -1.336 60.655 62.300 -0.514 0.000 0.868 31 V CB 1.490 32.751 31.823 -0.937 0.000 0.982 31 V HN 0.753 8.744 8.190 -0.333 0.000 0.443 32 N N 6.919 125.434 118.700 -0.308 0.000 2.476 32 N HA 0.586 nan 4.740 nan 0.000 0.257 32 N C -2.360 173.056 175.510 -0.158 0.000 0.970 32 N CA -0.474 52.459 53.050 -0.195 0.000 0.938 32 N CB 2.284 40.677 38.487 -0.157 0.000 1.144 32 N HN 0.305 8.490 8.380 -0.324 0.000 0.500 33 L N 6.251 127.415 121.223 -0.099 0.000 2.282 33 L HA 0.697 nan 4.340 nan 0.000 0.288 33 L C -2.282 174.619 176.870 0.053 0.000 1.033 33 L CA -1.733 53.097 54.840 -0.017 0.000 0.807 33 L CB 2.076 44.162 42.059 0.046 0.000 1.209 33 L HN 0.545 8.725 8.230 -0.083 0.000 0.423 34 S N 6.178 121.927 115.700 0.083 0.000 2.677 34 S HA 0.681 nan 4.470 nan 0.000 0.304 34 S C -1.812 172.905 174.600 0.195 0.000 1.108 34 S CA -1.172 57.097 58.200 0.116 0.000 0.944 34 S CB 2.809 66.054 63.200 0.076 0.000 1.127 34 S HN 0.629 8.984 8.310 0.077 0.000 0.511 35 H N 1.453 120.581 119.070 0.096 0.000 2.854 35 H HA 0.575 nan 4.556 nan 0.000 0.275 35 H C -2.790 172.580 175.328 0.069 0.000 1.198 35 H CA -2.952 53.165 56.048 0.115 0.000 1.489 35 H CB 1.592 31.417 29.762 0.105 0.000 1.519 35 H HN -0.021 8.393 8.280 0.224 0.000 0.503 36 P HA -0.074 nan 4.420 nan 0.000 0.265 36 P C -0.988 176.467 177.300 0.259 0.000 1.187 36 P CA 0.545 63.758 63.100 0.188 0.000 0.766 36 P CB 0.441 32.209 31.700 0.114 0.000 0.820 37 G N 0.647 109.522 108.800 0.126 0.000 2.347 37 G HA2 -0.140 nan 3.960 nan 0.000 0.341 37 G HA3 -0.140 nan 3.960 nan 0.000 0.341 37 G C -1.929 172.970 174.900 -0.002 0.000 1.287 37 G CA -0.215 44.937 45.100 0.086 0.000 0.984 37 G HN -0.178 8.160 8.290 0.080 0.000 0.526 38 N N -1.282 117.407 118.700 -0.018 0.000 2.636 38 N HA 0.178 nan 4.740 nan 0.000 0.287 38 N C -1.554 173.929 175.510 -0.045 0.000 1.817 38 N CA 0.298 53.325 53.050 -0.038 0.000 0.842 38 N CB 1.770 40.248 38.487 -0.015 0.000 1.353 38 N HN -0.080 8.638 8.380 0.005 -0.334 0.500 39 L N 0.962 122.136 121.223 -0.082 0.000 2.438 39 L HA 0.559 nan 4.340 nan 0.000 0.270 39 L C -2.470 174.324 176.870 -0.127 0.000 0.972 39 L CA -2.794 52.003 54.840 -0.073 0.000 0.831 39 L CB 3.377 45.410 42.059 -0.044 0.000 1.273 39 L HN 0.124 8.273 8.230 -0.135 0.000 0.405 40 P HA 0.021 nan 4.420 nan 0.000 0.268 40 P C 0.474 177.733 177.300 -0.069 0.000 1.208 40 P CA -0.654 62.404 63.100 -0.070 0.000 0.777 40 P CB 0.752 32.439 31.700 -0.021 0.000 0.875 41 K N 1.749 122.122 120.400 -0.045 0.000 2.160 41 K HA -0.435 nan 4.320 nan 0.000 0.206 41 K C 1.326 178.013 176.600 0.146 0.000 1.047 41 K CA 3.782 60.074 56.287 0.009 0.000 0.930 41 K CB -0.173 32.360 32.500 0.054 0.000 0.720 41 K HN 0.573 8.797 8.250 -0.042 0.000 0.450 42 N N -4.364 114.437 118.700 0.168 0.000 2.459 42 N HA -0.162 nan 4.740 nan 0.000 0.181 42 N C 0.824 176.536 175.510 0.337 0.000 1.046 42 N CA 2.082 55.304 53.050 0.287 0.000 0.904 42 N CB -0.211 38.375 38.487 0.165 0.000 0.964 42 N HN 0.060 8.479 8.380 0.098 0.021 0.444 43 V N -1.631 118.366 119.914 0.138 0.000 2.788 43 V HA 0.069 nan 4.120 nan 0.000 0.241 43 V C -0.744 175.278 176.094 -0.120 0.000 1.083 43 V CA 2.636 64.990 62.300 0.090 0.000 1.103 43 V CB 1.370 33.215 31.823 0.037 0.000 0.800 43 V HN -0.092 7.975 8.190 0.056 0.157 0.476 44 M N -1.814 117.622 119.600 -0.272 0.000 3.002 44 M HA 0.305 nan 4.480 nan 0.000 0.398 44 M C -1.372 174.571 176.300 -0.595 0.000 1.366 44 M CA -2.185 52.877 55.300 -0.398 0.000 0.824 44 M CB 1.015 33.533 32.600 -0.138 0.000 1.414 44 M HN 0.086 8.269 8.290 -0.178 0.000 0.501 45 G N -0.044 108.306 108.800 -0.749 0.000 2.441 45 G HA2 0.008 nan 3.960 nan 0.000 0.243 45 G HA3 0.008 nan 3.960 nan 0.000 0.243 45 G C -0.742 173.913 174.900 -0.408 0.000 1.281 45 G CA 0.014 44.894 45.100 -0.366 0.000 0.854 45 G HN -0.384 7.375 8.290 -0.886 0.000 0.560 46 H N 2.910 122.071 119.070 0.152 0.000 2.771 46 H HA 0.351 nan 4.556 nan 0.000 0.361 46 H C -1.328 174.148 175.328 0.248 0.000 1.108 46 H CA -1.893 54.233 56.048 0.131 0.000 1.201 46 H CB 3.449 33.191 29.762 -0.032 0.000 1.681 46 H HN 0.041 8.375 8.280 0.091 0.000 0.534 47 N N 1.371 120.324 118.700 0.422 0.000 2.577 47 N HA 0.499 nan 4.740 nan 0.000 0.285 47 N C -1.923 173.903 175.510 0.527 0.000 1.309 47 N CA -1.763 51.530 53.050 0.406 0.000 0.798 47 N CB 2.313 40.999 38.487 0.331 0.000 1.463 47 N HN -0.216 8.412 8.380 0.413 0.000 0.518 48 W N 0.347 121.780 121.300 0.222 0.000 2.600 48 W HA 0.240 nan 4.660 nan 0.000 0.325 48 W C -2.364 174.142 176.519 -0.022 0.000 1.034 48 W CA -0.709 56.701 57.345 0.108 0.000 1.226 48 W CB 2.172 31.629 29.460 -0.004 0.000 1.379 48 W HN 0.361 8.832 8.180 0.485 0.000 0.466 49 V N 7.676 127.195 119.914 -0.658 0.000 2.876 49 V HA 0.767 nan 4.120 nan 0.000 0.312 49 V C -2.516 172.763 176.094 -1.359 0.000 1.085 49 V CA -1.900 59.939 62.300 -0.767 0.000 0.945 49 V CB 3.843 35.278 31.823 -0.646 0.000 1.017 49 V HN 0.879 8.553 8.190 -0.860 0.000 0.428 50 L N 4.926 125.598 121.223 -0.918 0.000 2.385 50 L HA 0.939 nan 4.340 nan 0.000 0.273 50 L C -2.463 174.231 176.870 -0.293 0.000 0.990 50 L CA -1.337 53.057 54.840 -0.744 0.000 0.821 50 L CB 3.243 44.837 42.059 -0.776 0.000 1.279 50 L HN 0.246 8.138 8.230 -0.563 0.000 0.412 51 S N 4.261 119.940 115.700 -0.034 0.000 2.727 51 S HA 0.484 nan 4.470 nan 0.000 0.278 51 S C -1.521 173.211 174.600 0.221 0.000 1.186 51 S CA -1.067 57.207 58.200 0.123 0.000 0.836 51 S CB 2.414 65.736 63.200 0.203 0.000 1.186 51 S HN 0.564 8.874 8.310 -0.001 0.000 0.499 52 T N -5.289 109.358 114.554 0.156 0.000 2.860 52 T HA 0.233 nan 4.350 nan 0.000 0.299 52 T C 1.444 176.131 174.700 -0.023 0.000 1.045 52 T CA -1.048 61.044 62.100 -0.012 0.000 1.071 52 T CB 0.992 69.794 68.868 -0.110 0.000 0.985 52 T HN 0.407 8.721 8.240 0.124 0.000 0.537 53 A N 2.643 125.408 122.820 -0.091 0.000 2.019 53 A HA -0.271 nan 4.320 nan 0.000 0.219 53 A C 1.477 179.013 177.584 -0.080 0.000 1.164 53 A CA 2.868 54.865 52.037 -0.067 0.000 0.644 53 A CB -0.778 18.174 19.000 -0.080 0.000 0.805 53 A HN 0.678 8.608 8.150 -0.185 0.109 0.449 54 A N -3.074 119.696 122.820 -0.084 0.000 2.014 54 A HA -0.124 nan 4.320 nan 0.000 0.218 54 A C 0.804 178.350 177.584 -0.063 0.000 1.163 54 A CA 2.104 54.097 52.037 -0.073 0.000 0.652 54 A CB -0.317 18.641 19.000 -0.070 0.000 0.808 54 A HN 0.215 8.276 8.150 -0.104 0.027 0.449 55 D N -2.734 117.639 120.400 -0.046 0.000 2.339 55 D HA 0.231 nan 4.640 nan 0.000 0.217 55 D C 0.498 176.760 176.300 -0.063 0.000 1.050 55 D CA 0.905 54.886 54.000 -0.032 0.000 0.856 55 D CB 0.377 41.183 40.800 0.010 0.000 0.922 55 D HN -0.453 7.745 8.370 -0.038 0.149 0.518 56 M N 0.244 119.762 119.600 -0.136 0.000 2.077 56 M HA -0.360 nan 4.480 nan 0.000 0.261 56 M C 0.815 176.886 176.300 -0.381 0.000 1.070 56 M CA 4.649 59.733 55.300 -0.359 0.000 1.125 56 M CB 0.036 32.374 32.600 -0.438 0.000 1.339 56 M HN -0.914 7.230 8.290 -0.116 0.077 0.409 57 Q N -1.446 118.209 119.800 -0.242 0.000 2.170 57 Q HA -0.270 nan 4.340 nan 0.000 0.203 57 Q C 2.233 178.154 176.000 -0.131 0.000 0.976 57 Q CA 3.322 59.014 55.803 -0.186 0.000 0.858 57 Q CB -1.049 27.613 28.738 -0.126 0.000 0.907 57 Q HN 0.242 8.395 8.270 -0.195 0.000 0.433 58 G N -0.953 107.789 108.800 -0.097 0.000 2.433 58 G HA2 -0.368 nan 3.960 nan 0.000 0.216 58 G HA3 -0.368 nan 3.960 nan 0.000 0.216 58 G C 1.020 175.897 174.900 -0.038 0.000 1.186 58 G CA 1.768 46.835 45.100 -0.055 0.000 0.779 58 G HN -0.043 8.175 8.290 -0.101 0.011 0.543 59 V N 3.214 123.111 119.914 -0.027 0.000 2.255 59 V HA -0.434 nan 4.120 nan 0.000 0.247 59 V C 2.166 178.284 176.094 0.041 0.000 1.051 59 V CA 4.137 66.463 62.300 0.044 0.000 1.018 59 V CB -0.744 31.182 31.823 0.171 0.000 0.641 59 V HN -0.358 7.805 8.190 -0.045 0.000 0.445 60 V N -1.052 118.829 119.914 -0.055 0.000 2.231 60 V HA -0.570 nan 4.120 nan 0.000 0.248 60 V C 1.931 178.010 176.094 -0.026 0.000 1.054 60 V CA 5.074 67.344 62.300 -0.049 0.000 1.015 60 V CB -1.002 30.706 31.823 -0.192 0.000 0.638 60 V HN 0.127 8.205 8.190 -0.187 0.000 0.444 61 T N 1.909 116.435 114.554 -0.045 0.000 2.607 61 T HA -0.438 nan 4.350 nan 0.000 0.267 61 T C 1.870 176.568 174.700 -0.003 0.000 1.049 61 T CA 4.951 67.035 62.100 -0.028 0.000 1.162 61 T CB -0.670 68.177 68.868 -0.035 0.000 0.863 61 T HN 0.211 8.408 8.240 -0.072 0.000 0.424 62 D N 0.919 121.321 120.400 0.003 0.000 2.117 62 D HA -0.156 nan 4.640 nan 0.000 0.198 62 D C 2.567 178.889 176.300 0.037 0.000 0.982 62 D CA 3.019 57.028 54.000 0.014 0.000 0.828 62 D CB -0.494 40.311 40.800 0.008 0.000 0.967 62 D HN 0.075 8.442 8.370 -0.005 0.000 0.464 63 G N -0.194 108.641 108.800 0.059 0.000 2.440 63 G HA2 -0.338 nan 3.960 nan 0.000 0.218 63 G HA3 -0.338 nan 3.960 nan 0.000 0.218 63 G C 0.698 175.710 174.900 0.187 0.000 1.154 63 G CA 1.838 47.003 45.100 0.108 0.000 0.767 63 G HN 0.254 8.574 8.290 0.050 0.000 0.552 64 M N 0.811 120.481 119.600 0.118 0.000 2.108 64 M HA -0.311 nan 4.480 nan 0.000 0.261 64 M C 2.002 178.409 176.300 0.178 0.000 1.066 64 M CA 3.468 58.829 55.300 0.103 0.000 1.107 64 M CB 0.020 32.608 32.600 -0.020 0.000 1.356 64 M HN -0.229 8.085 8.290 0.059 0.012 0.406 65 A N -3.373 119.499 122.820 0.088 0.000 2.119 65 A HA -0.062 nan 4.320 nan 0.000 0.216 65 A C 0.790 178.386 177.584 0.020 0.000 1.152 65 A CA 1.960 54.026 52.037 0.048 0.000 0.708 65 A CB -0.839 18.172 19.000 0.019 0.000 0.805 65 A HN -0.175 7.913 8.150 0.063 0.099 0.460 66 S N -2.758 112.952 115.700 0.017 0.000 2.428 66 S HA -0.108 nan 4.470 nan 0.000 0.230 66 S C -0.598 173.899 174.600 -0.172 0.000 1.014 66 S CA 1.450 59.617 58.200 -0.055 0.000 0.957 66 S CB 0.516 63.692 63.200 -0.040 0.000 0.784 66 S HN -0.520 7.665 8.310 0.065 0.163 0.499 67 G N -3.054 105.564 108.800 -0.303 0.000 2.746 67 G HA2 -0.310 nan 3.960 nan 0.000 0.685 67 G HA3 -0.310 nan 3.960 nan 0.000 0.685 67 G C -0.367 173.822 174.900 -1.186 0.000 1.350 67 G CA -0.580 44.131 45.100 -0.649 0.000 0.837 67 G HN -0.931 7.269 8.290 -0.108 0.026 0.564 68 L N 1.022 121.536 121.223 -1.181 0.000 2.079 68 L HA -0.254 nan 4.340 nan 0.000 0.210 68 L C 0.861 177.504 176.870 -0.379 0.000 1.081 68 L CA 2.630 56.974 54.840 -0.827 0.000 0.752 68 L CB -0.230 41.633 42.059 -0.327 0.000 0.896 68 L HN 0.624 8.361 8.230 -0.822 0.000 0.433 69 D N -2.368 117.870 120.400 -0.271 0.000 2.218 69 D HA -0.278 nan 4.640 nan 0.000 0.204 69 D C 0.758 176.981 176.300 -0.128 0.000 0.976 69 D CA 2.489 56.402 54.000 -0.146 0.000 0.853 69 D CB -1.254 39.482 40.800 -0.107 0.000 0.939 69 D HN 0.390 8.589 8.370 -0.286 0.000 0.481 70 K N -2.162 118.129 120.400 -0.182 0.000 2.458 70 K HA 0.029 nan 4.320 nan 0.000 0.194 70 K C -0.635 175.914 176.600 -0.085 0.000 1.024 70 K CA -0.847 55.371 56.287 -0.116 0.000 1.108 70 K CB -0.265 32.164 32.500 -0.118 0.000 0.846 70 K HN -0.705 7.259 8.250 -0.274 0.121 0.518 71 D N -2.961 117.377 120.400 -0.102 0.000 2.945 71 D HA -0.360 nan 4.640 nan 0.000 0.225 71 D C -0.871 175.491 176.300 0.103 0.000 1.158 71 D CA 1.454 55.468 54.000 0.024 0.000 0.805 71 D CB -1.403 39.463 40.800 0.109 0.000 1.098 71 D HN -0.124 7.950 8.370 -0.154 0.204 0.426 72 Y N -6.662 113.622 120.300 -0.026 0.000 3.057 72 Y HA -0.508 nan 4.550 nan 0.000 0.192 72 Y C -1.922 173.970 175.900 -0.013 0.000 1.448 72 Y CA 1.409 59.480 58.100 -0.050 0.000 1.065 72 Y CB -2.425 35.976 38.460 -0.099 0.000 1.369 72 Y HN 0.024 8.027 8.280 -0.400 0.037 0.460 73 L N -2.683 118.579 121.223 0.065 0.000 2.472 73 L HA 0.224 nan 4.340 nan 0.000 0.260 73 L C -1.354 175.513 176.870 -0.005 0.000 0.963 73 L CA -1.701 53.157 54.840 0.030 0.000 0.829 73 L CB 4.742 46.782 42.059 -0.032 0.000 1.348 73 L HN -0.822 7.408 8.230 -0.000 0.000 0.408 74 K N 4.178 124.576 120.400 -0.003 0.000 2.383 74 K HA 0.180 nan 4.320 nan 0.000 0.286 74 K C -1.835 174.749 176.600 -0.027 0.000 1.051 74 K CA -2.312 53.968 56.287 -0.012 0.000 0.974 74 K CB 0.469 32.966 32.500 -0.004 0.000 0.968 74 K HN 0.466 8.723 8.250 0.011 0.000 0.475 75 P HA -0.211 nan 4.420 nan 0.000 0.259 75 P C -1.382 175.905 177.300 -0.022 0.000 1.163 75 P CA 1.116 64.200 63.100 -0.027 0.000 0.760 75 P CB 0.213 31.901 31.700 -0.019 0.000 0.762 76 D N 1.982 122.368 120.400 -0.024 0.000 2.701 76 D HA -0.443 nan 4.640 nan 0.000 0.235 76 D C -1.055 175.238 176.300 -0.013 0.000 1.155 76 D CA 0.867 54.859 54.000 -0.013 0.000 0.649 76 D CB -0.407 40.392 40.800 -0.001 0.000 1.050 76 D HN 0.153 8.505 8.370 -0.031 0.000 0.425 77 D N -1.809 118.576 120.400 -0.026 0.000 2.412 77 D HA -0.082 nan 4.640 nan 0.000 0.257 77 D C 1.274 177.570 176.300 -0.006 0.000 1.217 77 D CA 0.619 54.610 54.000 -0.016 0.000 0.897 77 D CB 0.711 41.498 40.800 -0.021 0.000 1.132 77 D HN -0.553 7.762 8.370 -0.043 0.029 0.493 78 S N 7.665 123.367 115.700 0.003 0.000 2.419 78 S HA -0.174 nan 4.470 nan 0.000 0.233 78 S C 0.945 175.555 174.600 0.016 0.000 1.016 78 S CA 2.661 60.867 58.200 0.011 0.000 0.974 78 S CB 0.194 63.401 63.200 0.011 0.000 0.786 78 S HN 0.414 8.726 8.310 0.002 0.000 0.492 79 R N -1.074 119.437 120.500 0.018 0.000 2.235 79 R HA -0.081 nan 4.340 nan 0.000 0.213 79 R C -0.539 175.782 176.300 0.034 0.000 1.059 79 R CA 0.825 56.943 56.100 0.030 0.000 0.997 79 R CB 0.404 30.724 30.300 0.034 0.000 0.884 79 R HN -0.651 7.792 8.270 0.014 -0.165 0.462 80 V N 0.343 120.266 119.914 0.016 0.000 2.405 80 V HA -0.080 nan 4.120 nan 0.000 0.264 80 V C -0.251 175.841 176.094 -0.004 0.000 1.048 80 V CA 0.849 63.146 62.300 -0.005 0.000 0.966 80 V CB -0.898 30.899 31.823 -0.043 0.000 1.015 80 V HN -0.833 7.305 8.190 0.008 0.057 0.477 81 I N 7.848 128.392 120.570 -0.043 0.000 2.206 81 I HA -0.108 nan 4.170 nan 0.000 0.239 81 I C -0.431 175.667 176.117 -0.031 0.000 1.078 81 I CA 2.304 63.563 61.300 -0.067 0.000 1.367 81 I CB 1.008 38.901 38.000 -0.179 0.000 1.078 81 I HN 0.021 8.191 8.210 -0.067 0.000 0.413 82 A N -4.753 118.029 122.820 -0.064 0.000 2.527 82 A HA 0.430 nan 4.320 nan 0.000 0.293 82 A C -2.912 174.782 177.584 0.184 0.000 1.117 82 A CA -1.363 50.737 52.037 0.106 0.000 0.723 82 A CB 2.500 21.588 19.000 0.146 0.000 1.313 82 A HN -0.760 7.290 8.150 -0.168 0.000 0.411 83 H N -3.935 115.226 119.070 0.150 0.000 2.987 83 H HA 0.684 nan 4.556 nan 0.000 0.316 83 H C -1.346 174.122 175.328 0.234 0.000 1.380 83 H CA -0.894 55.245 56.048 0.151 0.000 1.160 83 H CB 2.776 32.571 29.762 0.056 0.000 1.865 83 H HN -0.152 8.231 8.280 0.171 0.000 0.521 84 T N -4.401 110.267 114.554 0.189 0.000 2.919 84 T HA 0.386 nan 4.350 nan 0.000 0.282 84 T C -0.435 174.348 174.700 0.138 0.000 1.020 84 T CA -1.920 60.221 62.100 0.068 0.000 0.994 84 T CB 2.269 71.241 68.868 0.173 0.000 1.180 84 T HN 0.275 8.723 8.240 0.347 0.000 0.566 85 K N -1.390 119.079 120.400 0.115 0.000 2.138 85 K HA 0.199 nan 4.320 nan 0.000 0.251 85 K C -0.640 176.084 176.600 0.205 0.000 1.015 85 K CA -1.809 54.580 56.287 0.170 0.000 0.917 85 K CB 0.373 32.943 32.500 0.117 0.000 1.021 85 K HN 0.105 8.709 8.250 0.063 -0.315 0.485 86 L N 1.169 122.519 121.223 0.212 0.000 2.313 86 L HA 0.139 nan 4.340 nan 0.000 0.282 86 L C -1.162 175.821 176.870 0.188 0.000 1.092 86 L CA -0.172 54.810 54.840 0.238 0.000 0.831 86 L CB 0.687 42.909 42.059 0.272 0.000 1.159 86 L HN -0.323 8.294 8.230 0.194 -0.271 0.442 87 I N -0.420 120.270 120.570 0.199 0.000 2.693 87 I HA 0.764 nan 4.170 nan 0.000 0.303 87 I C -1.249 174.950 176.117 0.137 0.000 1.025 87 I CA -2.662 58.731 61.300 0.155 0.000 1.086 87 I CB 3.113 41.213 38.000 0.167 0.000 1.268 87 I HN 0.658 8.913 8.210 0.245 0.102 0.440 88 G N -0.205 108.596 108.800 0.001 0.000 2.642 88 G HA2 0.488 nan 3.960 nan 0.000 0.291 88 G HA3 0.488 nan 3.960 nan 0.000 0.291 88 G C -0.622 174.022 174.900 -0.427 0.000 1.345 88 G CA -2.181 42.788 45.100 -0.219 0.000 1.043 88 G HN 0.037 8.646 8.290 0.014 -0.312 0.528 89 S N 1.767 117.119 115.700 -0.579 0.000 2.546 89 S HA -0.363 nan 4.470 nan 0.000 0.290 89 S C 1.369 175.879 174.600 -0.150 0.000 1.290 89 S CA 2.272 60.223 58.200 -0.415 0.000 1.069 89 S CB -0.374 62.658 63.200 -0.280 0.000 0.846 89 S HN -0.343 7.664 8.310 -0.505 0.000 0.495 90 G N 6.248 115.016 108.800 -0.053 0.000 2.189 90 G HA2 -0.333 nan 3.960 nan 0.000 0.267 90 G HA3 -0.333 nan 3.960 nan 0.000 0.267 90 G C -0.629 174.277 174.900 0.010 0.000 0.975 90 G CA 0.506 45.602 45.100 -0.006 0.000 0.644 90 G HN 0.646 8.924 8.290 -0.020 0.000 0.537 91 E N -0.556 119.656 120.200 0.021 0.000 2.302 91 E HA 0.311 nan 4.350 nan 0.000 0.255 91 E C -1.438 175.203 176.600 0.069 0.000 1.099 91 E CA -0.975 55.447 56.400 0.038 0.000 0.929 91 E CB 1.918 31.641 29.700 0.038 0.000 1.203 91 E HN -0.598 7.707 8.360 0.008 0.060 0.459 92 K N -2.014 118.420 120.400 0.058 0.000 2.578 92 K HA 0.451 nan 4.320 nan 0.000 0.269 92 K C -1.977 174.645 176.600 0.038 0.000 0.941 92 K CA -0.700 55.621 56.287 0.056 0.000 0.847 92 K CB 2.692 35.213 32.500 0.036 0.000 1.397 92 K HN -0.190 8.088 8.250 0.046 0.000 0.422 93 D N 0.316 120.735 120.400 0.032 0.000 2.610 93 D HA 0.403 nan 4.640 nan 0.000 0.271 93 D C -2.347 173.939 176.300 -0.023 0.000 1.174 93 D CA -1.358 52.651 54.000 0.014 0.000 0.949 93 D CB 3.566 44.392 40.800 0.043 0.000 1.430 93 D HN 0.359 8.749 8.370 0.034 0.000 0.467 94 S N -0.867 114.809 115.700 -0.039 0.000 2.579 94 S HA 0.776 nan 4.470 nan 0.000 0.272 94 S C -2.501 172.061 174.600 -0.062 0.000 1.141 94 S CA -1.056 57.097 58.200 -0.079 0.000 0.843 94 S CB 3.391 66.531 63.200 -0.099 0.000 1.122 94 S HN -0.000 8.293 8.310 -0.028 0.000 0.468 95 V N 1.452 121.323 119.914 -0.071 0.000 2.851 95 V HA 0.455 nan 4.120 nan 0.000 0.307 95 V C -2.327 173.756 176.094 -0.019 0.000 1.129 95 V CA -1.019 61.278 62.300 -0.005 0.000 0.932 95 V CB 4.337 36.212 31.823 0.086 0.000 1.024 95 V HN 0.135 8.250 8.190 -0.125 0.000 0.426 96 T N 8.676 123.223 114.554 -0.012 0.000 2.855 96 T HA 0.856 nan 4.350 nan 0.000 0.281 96 T C -1.131 173.595 174.700 0.044 0.000 1.007 96 T CA -1.091 60.947 62.100 -0.102 0.000 1.009 96 T CB 0.980 69.778 68.868 -0.117 0.000 0.983 96 T HN -0.050 8.197 8.240 0.012 0.000 0.455 97 F N 0.802 120.788 119.950 0.060 0.000 2.613 97 F HA 0.400 nan 4.527 nan 0.000 0.314 97 F C -2.130 173.709 175.800 0.064 0.000 1.075 97 F CA -2.858 55.184 58.000 0.070 0.000 0.945 97 F CB 2.793 41.855 39.000 0.103 0.000 1.310 97 F HN 0.640 8.553 8.300 -0.646 0.000 0.467 98 D N 1.233 121.803 120.400 0.284 0.000 2.317 98 D HA 0.054 nan 4.640 nan 0.000 0.252 98 D C 1.314 177.765 176.300 0.251 0.000 1.174 98 D CA 0.929 55.032 54.000 0.172 0.000 0.866 98 D CB 0.267 41.137 40.800 0.116 0.000 1.127 98 D HN -0.072 8.480 8.370 0.303 0.000 0.467 99 V N 5.109 125.122 119.914 0.166 0.000 2.594 99 V HA -0.336 nan 4.120 nan 0.000 0.253 99 V C 1.740 177.888 176.094 0.090 0.000 1.069 99 V CA 3.540 65.932 62.300 0.154 0.000 1.082 99 V CB -0.703 31.168 31.823 0.080 0.000 0.680 99 V HN 0.165 8.409 8.190 0.090 0.000 0.469 100 S N 0.224 115.968 115.700 0.073 0.000 2.420 100 S HA -0.335 nan 4.470 nan 0.000 0.237 100 S C 1.234 175.863 174.600 0.048 0.000 1.023 100 S CA 3.125 61.356 58.200 0.053 0.000 0.991 100 S CB -0.734 62.495 63.200 0.048 0.000 0.792 100 S HN 0.318 8.659 8.310 0.074 0.014 0.488 101 K N -0.135 120.295 120.400 0.050 0.000 2.504 101 K HA -0.124 nan 4.320 nan 0.000 0.195 101 K C -0.127 176.458 176.600 -0.026 0.000 1.036 101 K CA 0.926 57.226 56.287 0.022 0.000 0.984 101 K CB 0.334 32.843 32.500 0.015 0.000 0.788 101 K HN -0.711 7.537 8.250 0.077 0.048 0.488 102 L N -1.606 119.585 121.223 -0.055 0.000 2.331 102 L HA 0.210 nan 4.340 nan 0.000 0.275 102 L C -1.217 175.706 176.870 0.089 0.000 1.022 102 L CA -1.143 53.623 54.840 -0.124 0.000 0.812 102 L CB 1.162 43.038 42.059 -0.304 0.000 1.257 102 L HN -0.352 7.706 8.230 -0.010 0.166 0.435 103 K N 1.240 121.810 120.400 0.284 0.000 2.164 103 K HA 0.211 nan 4.320 nan 0.000 0.258 103 K C -0.886 175.832 176.600 0.196 0.000 0.951 103 K CA -1.606 54.803 56.287 0.203 0.000 0.844 103 K CB 2.850 35.453 32.500 0.171 0.000 1.099 103 K HN 0.167 8.765 8.250 0.580 0.000 0.435 104 E N 4.537 124.802 120.200 0.107 0.000 2.360 104 E HA -0.191 nan 4.350 nan 0.000 0.269 104 E C 0.558 177.193 176.600 0.059 0.000 1.022 104 E CA 1.103 57.551 56.400 0.080 0.000 0.887 104 E CB 0.231 29.961 29.700 0.050 0.000 0.990 104 E HN 0.512 8.922 8.360 0.084 0.000 0.426 105 G N 5.824 114.651 108.800 0.045 0.000 2.184 105 G HA2 -0.510 nan 3.960 nan 0.000 0.264 105 G HA3 -0.510 nan 3.960 nan 0.000 0.264 105 G C -1.237 173.647 174.900 -0.026 0.000 0.975 105 G CA 0.029 45.135 45.100 0.010 0.000 0.642 105 G HN 0.755 9.078 8.290 0.055 0.000 0.536 106 E N 0.315 120.494 120.200 -0.035 0.000 2.248 106 E HA 0.093 nan 4.350 nan 0.000 0.272 106 E C -1.220 175.161 176.600 -0.364 0.000 1.008 106 E CA -0.992 55.279 56.400 -0.216 0.000 0.856 106 E CB 1.525 31.059 29.700 -0.277 0.000 1.120 106 E HN -0.606 7.729 8.360 0.055 0.057 0.397 107 Q N 2.174 121.712 119.800 -0.437 0.000 2.303 107 Q HA 0.293 nan 4.340 nan 0.000 0.257 107 Q C -0.751 174.937 176.000 -0.520 0.000 0.941 107 Q CA -0.495 55.108 55.803 -0.333 0.000 0.931 107 Q CB 1.376 30.010 28.738 -0.173 0.000 1.215 107 Q HN 0.352 8.393 8.270 -0.382 0.000 0.437 108 Y N 3.818 124.108 120.300 -0.016 0.000 2.409 108 Y HA 0.590 nan 4.550 nan 0.000 0.343 108 Y C -1.464 174.430 175.900 -0.010 0.000 0.973 108 Y CA -1.566 56.518 58.100 -0.026 0.000 1.064 108 Y CB 2.981 41.407 38.460 -0.056 0.000 1.207 108 Y HN 0.192 8.494 8.280 0.036 0.000 0.452 109 M N 1.168 120.866 119.600 0.163 0.000 2.598 109 M HA 0.719 nan 4.480 nan 0.000 0.317 109 M C -1.622 174.736 176.300 0.097 0.000 1.179 109 M CA -1.680 53.714 55.300 0.157 0.000 0.936 109 M CB 3.859 36.581 32.600 0.204 0.000 1.713 109 M HN 0.388 8.791 8.290 0.188 0.000 0.460 110 S N -0.232 115.468 115.700 0.001 0.000 2.521 110 S HA 0.958 nan 4.470 nan 0.000 0.295 110 S C -1.372 173.123 174.600 -0.175 0.000 1.098 110 S CA -1.341 56.579 58.200 -0.467 0.000 0.999 110 S CB 2.243 65.072 63.200 -0.619 0.000 1.034 110 S HN 0.522 8.884 8.310 0.086 0.000 0.483 111 F N -2.852 116.980 119.950 -0.198 0.000 2.745 111 F HA 0.874 nan 4.527 nan 0.000 0.316 111 F C -2.300 173.632 175.800 0.220 0.000 1.155 111 F CA -2.146 55.916 58.000 0.103 0.000 0.937 111 F CB 2.112 41.137 39.000 0.042 0.000 1.361 111 F HN 0.554 8.062 8.300 -1.319 0.000 0.472 112 C N -0.135 119.442 119.300 0.461 0.000 2.358 112 C HA 0.568 nan 4.460 nan 0.000 0.342 112 C C 0.100 175.311 174.990 0.368 0.000 1.234 112 C CA -1.735 57.493 59.018 0.349 0.000 1.969 112 C CB 2.278 30.145 27.740 0.213 0.000 2.346 112 C HN 0.065 8.590 8.230 0.492 0.000 0.525 113 T N 2.057 116.784 114.554 0.289 0.000 3.040 113 T HA 0.187 nan 4.350 nan 0.000 0.250 113 T C 0.336 175.044 174.700 0.013 0.000 1.058 113 T CA -0.936 61.298 62.100 0.223 0.000 0.988 113 T CB 0.499 69.514 68.868 0.245 0.000 0.993 113 T HN 0.170 8.889 8.240 0.268 -0.319 0.519 114 F N 5.984 125.812 119.950 -0.204 0.000 2.602 114 F HA 0.032 nan 4.527 nan 0.000 0.385 114 F C -1.970 173.442 175.800 -0.646 0.000 1.063 114 F CA -2.225 55.407 58.000 -0.614 0.000 1.233 114 F CB 0.760 39.322 39.000 -0.731 0.000 1.067 114 F HN -0.917 7.499 8.300 0.194 0.000 0.564 115 P HA -0.166 nan 4.420 nan 0.000 0.258 115 P C -1.062 176.250 177.300 0.021 0.000 1.172 115 P CA 1.435 64.331 63.100 -0.339 0.000 0.762 115 P CB -0.329 31.098 31.700 -0.456 0.000 0.764 116 G N 2.155 110.988 108.800 0.055 0.000 2.253 116 G HA2 -0.412 nan 3.960 nan 0.000 0.251 116 G HA3 -0.412 nan 3.960 nan 0.000 0.251 116 G C 1.291 176.319 174.900 0.214 0.000 0.998 116 G CA 0.535 45.712 45.100 0.128 0.000 0.621 116 G HN 0.402 8.688 8.290 -0.007 0.000 0.524 117 H N 2.418 121.529 119.070 0.069 0.000 2.428 117 H HA -0.183 nan 4.556 nan 0.000 0.296 117 H C 1.686 177.028 175.328 0.023 0.000 1.062 117 H CA 2.253 58.326 56.048 0.042 0.000 1.350 117 H CB 0.106 29.912 29.762 0.073 0.000 1.403 117 H HN -0.195 8.201 8.280 0.345 0.090 0.533 118 S N -0.741 115.066 115.700 0.178 0.000 2.419 118 S HA -0.316 nan 4.470 nan 0.000 0.235 118 S C 1.011 175.657 174.600 0.077 0.000 1.019 118 S CA 3.106 61.389 58.200 0.138 0.000 0.982 118 S CB -0.870 62.376 63.200 0.076 0.000 0.789 118 S HN 0.221 8.636 8.310 0.175 0.000 0.490 119 A N 0.344 123.193 122.820 0.048 0.000 2.019 119 A HA -0.138 nan 4.320 nan 0.000 0.219 119 A C 1.075 178.672 177.584 0.022 0.000 1.164 119 A CA 2.280 54.331 52.037 0.023 0.000 0.644 119 A CB -0.110 18.898 19.000 0.014 0.000 0.805 119 A HN -0.532 7.621 8.150 0.058 0.031 0.449 120 L N -5.650 115.581 121.223 0.014 0.000 2.547 120 L HA 0.082 nan 4.340 nan 0.000 0.218 120 L C 0.983 177.869 176.870 0.027 0.000 1.048 120 L CA 0.477 55.316 54.840 -0.001 0.000 0.859 120 L CB 1.173 43.199 42.059 -0.054 0.000 1.128 120 L HN -0.603 7.615 8.230 0.016 0.021 0.483 121 M N 0.565 120.176 119.600 0.018 0.000 3.396 121 M HA 0.053 nan 4.480 nan 0.000 0.255 121 M C -2.020 174.473 176.300 0.321 0.000 1.398 121 M CA 0.110 55.453 55.300 0.070 0.000 1.554 121 M CB -1.543 30.864 32.600 -0.322 0.000 1.070 121 M HN 0.094 8.390 8.290 0.010 0.000 0.587 122 K N -1.702 118.880 120.400 0.304 0.000 2.527 122 K HA 0.733 nan 4.320 nan 0.000 0.260 122 K C -1.330 175.401 176.600 0.218 0.000 0.937 122 K CA -1.193 55.268 56.287 0.290 0.000 0.826 122 K CB 3.473 36.085 32.500 0.187 0.000 1.359 122 K HN -0.429 7.918 8.250 0.241 0.047 0.434 123 G N 0.515 109.423 108.800 0.181 0.000 2.660 123 G HA2 0.522 nan 3.960 nan 0.000 0.290 123 G HA3 0.522 nan 3.960 nan 0.000 0.290 123 G C -2.377 172.588 174.900 0.107 0.000 1.432 123 G CA -0.117 45.060 45.100 0.130 0.000 0.807 123 G HN 0.140 8.544 8.290 0.191 0.000 0.485 124 T N -2.576 112.031 114.554 0.088 0.000 2.934 124 T HA 0.842 nan 4.350 nan 0.000 0.283 124 T C -1.561 173.193 174.700 0.091 0.000 1.005 124 T CA -2.356 59.793 62.100 0.082 0.000 1.041 124 T CB 1.935 70.839 68.868 0.059 0.000 1.042 124 T HN 0.129 8.417 8.240 0.080 0.000 0.505 125 L N 1.833 123.121 121.223 0.107 0.000 2.372 125 L HA 0.574 nan 4.340 nan 0.000 0.273 125 L C -1.772 175.165 176.870 0.111 0.000 0.989 125 L CA -0.691 54.209 54.840 0.100 0.000 0.841 125 L CB 2.866 44.987 42.059 0.104 0.000 1.225 125 L HN 0.377 8.681 8.230 0.124 0.000 0.414 126 T N 8.974 123.562 114.554 0.057 0.000 2.806 126 T HA 0.385 nan 4.350 nan 0.000 0.290 126 T C -1.828 172.883 174.700 0.018 0.000 0.966 126 T CA -0.060 62.073 62.100 0.055 0.000 1.060 126 T CB 0.722 69.609 68.868 0.032 0.000 0.927 126 T HN 0.665 8.924 8.240 0.032 0.000 0.485 127 L N 7.225 128.480 121.223 0.054 0.000 2.257 127 L HA 0.656 nan 4.340 nan 0.000 0.290 127 L C -1.572 175.312 176.870 0.023 0.000 1.044 127 L CA -0.935 53.917 54.840 0.020 0.000 0.810 127 L CB 0.947 43.041 42.059 0.060 0.000 1.193 127 L HN 0.468 8.765 8.230 0.110 0.000 0.425 128 K N 0.000 120.401 120.400 0.002 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.293 56.287 0.010 0.000 0.838 128 K CB 0.000 32.503 32.500 0.004 0.000 1.064 128 K HN 0.000 8.239 8.250 -0.018 0.000 0.543