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 2w4z_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALGDTLTITL GGSGGTAKVL RKINQDGYTS EYYLPETSSS FRAKVRHTKE DATA SEQUENCE SVKPNQVQYE RHNVEFTETV YASGSTPEFV RQAYVVIRHK VGDVSATVSD DATA SEQUENCE LGEALSFYLN EALYGKLIGW ES 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 0.000 177.641 177.584 0.094 0.000 1.274 1 A CA 0.000 52.081 52.037 0.074 0.000 0.836 1 A CB 0.000 19.032 19.000 0.053 0.000 0.831 2 L N 0.059 121.363 121.223 0.136 0.000 2.221 2 L HA 0.498 4.838 4.340 0.000 0.000 0.202 2 L C 1.234 178.203 176.870 0.165 0.000 1.074 2 L CA 1.240 56.179 54.840 0.165 0.000 0.795 2 L CB 0.330 42.537 42.059 0.246 0.000 0.960 2 L HN 0.925 nan 8.230 nan 0.000 0.458 3 G N -0.853 108.061 108.800 0.191 0.000 2.326 3 G HA2 -0.117 3.843 3.960 0.000 0.000 0.478 3 G HA3 -0.117 3.843 3.960 0.000 0.000 0.478 3 G C -0.773 174.262 174.900 0.226 0.000 1.551 3 G CA -0.587 44.613 45.100 0.166 0.000 0.946 3 G HN -0.080 nan 8.290 nan 0.000 0.671 4 D N -0.322 120.162 120.400 0.140 0.000 2.265 4 D HA 0.063 4.703 4.640 0.000 0.000 0.208 4 D C 1.831 178.255 176.300 0.207 0.000 0.977 4 D CA 2.284 56.352 54.000 0.114 0.000 0.871 4 D CB 0.177 41.014 40.800 0.062 0.000 0.925 4 D HN 0.919 nan 8.370 nan 0.000 0.485 5 T N -2.779 111.938 114.554 0.273 0.000 2.865 5 T HA 0.640 4.990 4.350 0.000 0.000 0.294 5 T C -0.846 173.939 174.700 0.142 0.000 1.119 5 T CA -1.028 61.237 62.100 0.275 0.000 1.007 5 T CB 2.241 71.174 68.868 0.107 0.000 1.225 5 T HN -0.021 nan 8.240 nan 0.000 0.515 6 L N 1.033 122.223 121.223 -0.056 0.000 2.476 6 L HA 0.610 4.950 4.340 0.000 0.000 0.269 6 L C -1.118 175.625 176.870 -0.211 0.000 0.965 6 L CA -0.431 54.220 54.840 -0.315 0.000 0.845 6 L CB 2.148 43.674 42.059 -0.889 0.000 1.259 6 L HN 0.931 nan 8.230 nan 0.000 0.403 7 T N 5.899 120.355 114.554 -0.163 0.000 2.767 7 T HA 0.511 4.861 4.350 0.000 0.000 0.288 7 T C -0.012 174.561 174.700 -0.212 0.000 0.963 7 T CA -0.090 61.909 62.100 -0.169 0.000 1.019 7 T CB 0.961 69.764 68.868 -0.109 0.000 0.923 7 T HN 0.360 nan 8.240 nan 0.000 0.468 8 I N 3.548 123.927 120.570 -0.318 0.000 2.306 8 I HA 0.190 4.360 4.170 0.000 0.000 0.288 8 I C 0.304 176.279 176.117 -0.236 0.000 1.036 8 I CA -0.481 60.593 61.300 -0.377 0.000 1.221 8 I CB 0.975 38.607 38.000 -0.613 0.000 1.385 8 I HN 0.542 nan 8.210 nan 0.000 0.472 9 T N 7.585 122.075 114.554 -0.107 0.000 2.891 9 T HA 0.381 4.731 4.350 0.000 0.000 0.315 9 T C 0.314 174.987 174.700 -0.044 0.000 1.054 9 T CA -0.477 61.576 62.100 -0.078 0.000 0.958 9 T CB -0.072 68.775 68.868 -0.035 0.000 1.008 9 T HN 0.291 nan 8.240 nan 0.000 0.521 10 L N 2.384 123.563 121.223 -0.074 0.000 2.490 10 L HA 0.338 4.678 4.340 0.000 0.000 0.274 10 L C 1.528 178.391 176.870 -0.011 0.000 1.201 10 L CA 0.302 55.124 54.840 -0.030 0.000 0.869 10 L CB 0.045 42.083 42.059 -0.035 0.000 1.123 10 L HN 0.937 nan 8.230 nan 0.000 0.484 11 G N 1.853 110.655 108.800 0.003 0.000 2.136 11 G HA2 -0.029 3.931 3.960 0.000 0.000 0.242 11 G HA3 -0.029 3.931 3.960 0.000 0.000 0.242 11 G C 0.650 175.563 174.900 0.021 0.000 0.989 11 G CA 0.207 45.312 45.100 0.009 0.000 0.682 11 G HN 1.447 nan 8.290 nan 0.000 0.522 12 G N -0.739 108.078 108.800 0.029 0.000 2.645 12 G HA2 0.132 4.092 3.960 0.000 0.000 0.246 12 G HA3 0.132 4.092 3.960 0.000 0.000 0.246 12 G C 0.545 175.463 174.900 0.030 0.000 1.322 12 G CA 0.922 46.049 45.100 0.044 0.000 0.898 12 G HN 2.036 nan 8.290 nan 0.000 0.573 13 S N 0.589 116.310 115.700 0.036 0.000 2.642 13 S HA 0.438 4.908 4.470 0.000 0.000 0.308 13 S C 1.923 176.532 174.600 0.015 0.000 1.255 13 S CA 1.889 60.104 58.200 0.025 0.000 1.057 13 S CB -0.285 62.934 63.200 0.032 0.000 0.785 13 S HN 2.763 nan 8.310 nan 0.000 0.500 14 G N 3.230 112.034 108.800 0.005 0.000 2.189 14 G HA2 -0.211 3.749 3.960 0.000 0.000 0.267 14 G HA3 -0.211 3.749 3.960 0.000 0.000 0.267 14 G C 0.686 175.582 174.900 -0.006 0.000 0.975 14 G CA 0.506 45.606 45.100 -0.000 0.000 0.644 14 G HN 1.273 nan 8.290 nan 0.000 0.537 15 G N -0.937 107.858 108.800 -0.009 0.000 2.504 15 G HA2 0.489 4.449 3.960 0.000 0.000 0.257 15 G HA3 0.489 4.449 3.960 0.000 0.000 0.257 15 G C 0.170 175.049 174.900 -0.035 0.000 1.451 15 G CA 0.560 45.650 45.100 -0.017 0.000 1.059 15 G HN 0.610 nan 8.290 nan 0.000 0.550 16 T N 1.120 115.645 114.554 -0.049 0.000 2.723 16 T HA 0.522 4.872 4.350 0.000 0.000 0.297 16 T C 0.509 175.137 174.700 -0.120 0.000 0.925 16 T CA 0.016 62.070 62.100 -0.075 0.000 1.030 16 T CB 0.739 69.562 68.868 -0.075 0.000 0.905 16 T HN 0.734 nan 8.240 nan 0.000 0.502 17 A N 4.501 127.251 122.820 -0.116 0.000 2.409 17 A HA 0.476 4.796 4.320 0.000 0.000 0.262 17 A C 0.338 177.792 177.584 -0.216 0.000 1.113 17 A CA -0.359 51.590 52.037 -0.147 0.000 0.790 17 A CB 0.278 19.215 19.000 -0.105 0.000 1.046 17 A HN 0.544 nan 8.150 nan 0.000 0.496 18 K N 2.938 123.157 120.400 -0.302 0.000 2.575 18 K HA 0.267 4.587 4.320 0.000 0.000 0.236 18 K C -0.981 175.432 176.600 -0.313 0.000 0.976 18 K CA -0.458 55.579 56.287 -0.416 0.000 0.985 18 K CB 1.407 33.425 32.500 -0.803 0.000 1.198 18 K HN 0.479 nan 8.250 nan 0.000 0.464 19 V N 5.789 125.580 119.914 -0.205 0.000 2.389 19 V HA 0.275 4.395 4.120 0.000 0.000 0.264 19 V C -0.133 175.903 176.094 -0.096 0.000 1.049 19 V CA -0.480 61.739 62.300 -0.134 0.000 0.932 19 V CB -0.104 31.671 31.823 -0.081 0.000 1.011 19 V HN 0.510 nan 8.190 nan 0.000 0.475 20 L N 7.293 128.475 121.223 -0.068 0.000 2.399 20 L HA 0.669 5.009 4.340 0.000 0.000 0.266 20 L C 0.404 177.379 176.870 0.174 0.000 1.114 20 L CA -0.881 53.981 54.840 0.037 0.000 0.804 20 L CB 0.866 42.973 42.059 0.080 0.000 1.146 20 L HN 0.476 nan 8.230 nan 0.000 0.451 21 R N 1.389 121.994 120.500 0.174 0.000 2.368 21 R HA 0.287 4.627 4.340 0.000 0.000 0.302 21 R C -0.412 175.943 176.300 0.092 0.000 1.002 21 R CA -0.833 55.358 56.100 0.151 0.000 0.929 21 R CB 1.485 31.838 30.300 0.089 0.000 1.073 21 R HN 0.470 nan 8.270 nan 0.000 0.464 22 K N 2.105 122.444 120.400 -0.101 0.000 2.416 22 K HA 0.013 4.333 4.320 0.000 0.000 0.283 22 K C 0.715 177.169 176.600 -0.243 0.000 1.037 22 K CA 0.041 55.990 56.287 -0.564 0.000 0.995 22 K CB 0.453 32.599 32.500 -0.590 0.000 0.938 22 K HN 0.339 nan 8.250 nan 0.000 0.475 23 I N 3.025 123.465 120.570 -0.216 0.000 3.790 23 I HA 0.142 4.312 4.170 0.000 0.000 0.305 23 I C 0.127 176.180 176.117 -0.105 0.000 1.253 23 I CA 0.370 61.614 61.300 -0.094 0.000 1.355 23 I CB -0.025 37.959 38.000 -0.026 0.000 1.137 23 I HN 0.712 nan 8.210 nan 0.000 0.435 24 N N 0.342 118.959 118.700 -0.139 0.000 3.265 24 N HA 0.250 4.991 4.740 0.000 0.000 0.235 24 N C -1.849 173.604 175.510 -0.095 0.000 1.343 24 N CA -0.307 52.684 53.050 -0.097 0.000 0.904 24 N CB 1.229 39.675 38.487 -0.068 0.000 1.492 24 N HN -0.149 nan 8.380 nan 0.000 0.504 25 Q N 2.083 121.845 119.800 -0.064 0.000 2.371 25 Q HA 0.427 4.767 4.340 0.000 0.000 0.244 25 Q C -1.963 174.012 176.000 -0.042 0.000 0.882 25 Q CA -0.301 55.479 55.803 -0.038 0.000 0.866 25 Q CB 1.242 29.959 28.738 -0.035 0.000 1.399 25 Q HN 0.589 nan 8.270 nan 0.000 0.432 26 D N 2.548 122.929 120.400 -0.033 0.000 3.000 26 D HA 0.237 4.877 4.640 0.000 0.000 0.190 26 D C 0.295 176.534 176.300 -0.102 0.000 1.503 26 D CA 0.746 54.709 54.000 -0.062 0.000 1.496 26 D CB -0.012 40.763 40.800 -0.042 0.000 1.163 26 D HN 0.607 nan 8.370 nan 0.000 0.231 27 G N 0.614 109.395 108.800 -0.030 0.000 3.316 27 G HA2 0.227 4.187 3.960 0.000 0.000 0.255 27 G HA3 0.227 4.187 3.960 0.000 0.000 0.255 27 G C -0.700 174.297 174.900 0.161 0.000 0.880 27 G CA -0.085 45.014 45.100 -0.001 0.000 1.956 27 G HN 0.322 nan 8.290 nan 0.000 0.634 28 Y N -1.250 119.107 120.300 0.094 0.000 3.305 28 Y HA -0.233 4.317 4.550 0.000 0.000 0.209 28 Y C 0.750 176.766 175.900 0.194 0.000 1.354 28 Y CA 0.786 58.983 58.100 0.161 0.000 1.392 28 Y CB -2.316 36.248 38.460 0.174 0.000 1.446 28 Y HN 0.374 nan 8.280 nan 0.000 0.553 29 T N -0.021 114.651 114.554 0.197 0.000 3.032 29 T HA 0.640 4.991 4.350 0.000 0.000 0.312 29 T C -0.247 174.517 174.700 0.106 0.000 1.078 29 T CA -0.709 61.477 62.100 0.144 0.000 1.028 29 T CB 2.055 70.981 68.868 0.097 0.000 1.091 29 T HN 0.098 nan 8.240 nan 0.000 0.457 30 S N 1.872 117.651 115.700 0.132 0.000 2.648 30 S HA 0.749 5.219 4.470 0.000 0.000 0.305 30 S C -0.898 173.783 174.600 0.135 0.000 1.094 30 S CA -0.875 57.400 58.200 0.125 0.000 0.983 30 S CB 1.942 65.301 63.200 0.264 0.000 1.101 30 S HN 0.782 nan 8.310 nan 0.000 0.514 31 E N 0.731 120.957 120.200 0.043 0.000 2.311 31 E HA 0.418 4.768 4.350 0.000 0.000 0.281 31 E C -2.067 174.529 176.600 -0.007 0.000 0.905 31 E CA -0.384 56.078 56.400 0.103 0.000 0.778 31 E CB 0.886 30.607 29.700 0.036 0.000 1.240 31 E HN 0.553 nan 8.360 nan 0.000 0.410 32 Y N 2.221 122.586 120.300 0.110 0.000 2.509 32 Y HA 0.596 5.146 4.550 0.000 0.000 0.341 32 Y C -0.835 175.189 175.900 0.206 0.000 1.038 32 Y CA -0.737 57.437 58.100 0.122 0.000 1.089 32 Y CB 1.674 40.182 38.460 0.080 0.000 1.241 32 Y HN 0.515 nan 8.280 nan 0.000 0.468 33 Y N 2.332 122.731 120.300 0.165 0.000 2.552 33 Y HA 0.645 5.195 4.550 0.000 0.000 0.337 33 Y C -2.142 173.823 175.900 0.109 0.000 1.094 33 Y CA -1.546 56.625 58.100 0.119 0.000 1.028 33 Y CB 1.652 40.156 38.460 0.074 0.000 1.321 33 Y HN 0.615 nan 8.280 nan 0.000 0.456 34 L N 9.008 129.929 121.223 -0.504 0.000 2.617 34 L HA 0.461 4.801 4.340 0.000 0.000 0.259 34 L C -3.230 173.319 176.870 -0.535 0.000 0.995 34 L CA -1.453 53.143 54.840 -0.406 0.000 0.899 34 L CB 2.255 44.230 42.059 -0.141 0.000 1.181 34 L HN 0.504 nan 8.230 nan 0.000 0.437 35 P HA 0.383 nan 4.420 nan 0.000 0.284 35 P C -0.990 176.284 177.300 -0.044 0.000 1.253 35 P CA -0.098 62.811 63.100 -0.318 0.000 0.800 35 P CB 2.088 33.693 31.700 -0.159 0.000 0.961 36 E N -0.053 120.201 120.200 0.090 0.000 2.445 36 E HA 0.214 4.564 4.350 0.000 0.000 0.273 36 E C 1.146 177.863 176.600 0.196 0.000 0.961 36 E CA -0.620 55.846 56.400 0.111 0.000 0.807 36 E CB 1.120 30.893 29.700 0.122 0.000 1.362 36 E HN 0.387 nan 8.360 nan 0.000 0.453 37 T N -1.711 112.925 114.554 0.137 0.000 2.635 37 T HA -0.223 4.127 4.350 0.000 0.000 0.267 37 T C 1.690 176.539 174.700 0.249 0.000 1.040 37 T CA 2.173 64.357 62.100 0.139 0.000 1.156 37 T CB -0.384 68.532 68.868 0.081 0.000 0.863 37 T HN 0.396 nan 8.240 nan 0.000 0.430 38 S N 0.482 116.302 115.700 0.200 0.000 2.502 38 S HA 0.408 4.878 4.470 0.000 0.000 0.215 38 S C 0.855 175.352 174.600 -0.173 0.000 1.009 38 S CA -0.093 58.210 58.200 0.171 0.000 0.908 38 S CB 0.048 63.282 63.200 0.056 0.000 0.801 38 S HN 0.924 nan 8.310 nan 0.000 0.505 39 S N 0.930 116.403 115.700 -0.378 0.000 2.625 39 S HA 0.767 5.237 4.470 0.000 0.000 0.271 39 S C -0.977 173.262 174.600 -0.603 0.000 1.161 39 S CA -0.338 57.296 58.200 -0.942 0.000 0.820 39 S CB 1.509 64.299 63.200 -0.683 0.000 1.137 39 S HN 0.721 nan 8.310 nan 0.000 0.470 40 S N 0.130 115.423 115.700 -0.678 0.000 2.549 40 S HA 0.845 5.315 4.470 0.000 0.000 0.280 40 S C -1.526 172.776 174.600 -0.497 0.000 1.109 40 S CA -0.793 57.223 58.200 -0.307 0.000 0.905 40 S CB 0.718 63.925 63.200 0.010 0.000 1.081 40 S HN 0.591 nan 8.310 nan 0.000 0.477 41 F N 1.087 120.929 119.950 -0.180 0.000 2.480 41 F HA 0.758 5.285 4.527 0.000 0.000 0.329 41 F C 0.569 176.359 175.800 -0.017 0.000 1.091 41 F CA -0.702 57.227 58.000 -0.119 0.000 0.972 41 F CB 1.959 40.856 39.000 -0.172 0.000 1.150 41 F HN 0.771 nan 8.300 nan 0.000 0.467 42 R N 1.735 122.354 120.500 0.198 0.000 2.522 42 R HA 0.823 5.163 4.340 0.000 0.000 0.283 42 R C -2.010 174.415 176.300 0.209 0.000 1.074 42 R CA -0.617 55.630 56.100 0.245 0.000 0.925 42 R CB 1.613 32.070 30.300 0.262 0.000 1.205 42 R HN 0.832 nan 8.270 nan 0.000 0.436 43 A N 4.068 127.031 122.820 0.237 0.000 2.350 43 A HA 0.677 4.997 4.320 0.000 0.000 0.324 43 A C -1.160 176.606 177.584 0.304 0.000 1.118 43 A CA -0.790 51.416 52.037 0.282 0.000 0.783 43 A CB 1.414 20.520 19.000 0.177 0.000 1.236 43 A HN 0.726 nan 8.150 nan 0.000 0.457 44 K N 0.849 121.404 120.400 0.257 0.000 2.422 44 K HA 0.660 4.981 4.320 0.000 0.000 0.251 44 K C -1.600 175.089 176.600 0.148 0.000 0.933 44 K CA -0.729 55.675 56.287 0.194 0.000 0.798 44 K CB 2.706 35.275 32.500 0.114 0.000 1.238 44 K HN 0.381 nan 8.250 nan 0.000 0.428 45 V N 2.804 122.796 119.914 0.131 0.000 2.531 45 V HA 0.492 4.612 4.120 0.000 0.000 0.301 45 V C -0.655 175.421 176.094 -0.030 0.000 1.034 45 V CA -0.832 61.494 62.300 0.043 0.000 0.865 45 V CB 1.648 33.528 31.823 0.095 0.000 0.995 45 V HN 0.681 nan 8.190 nan 0.000 0.424 46 R N 3.049 123.463 120.500 -0.143 0.000 2.686 46 R HA 0.645 4.985 4.340 0.000 0.000 0.283 46 R C -1.330 174.826 176.300 -0.241 0.000 0.978 46 R CA -0.830 55.204 56.100 -0.110 0.000 0.897 46 R CB 2.134 32.416 30.300 -0.030 0.000 1.192 46 R HN 0.718 nan 8.270 nan 0.000 0.457 47 H N 0.924 120.092 119.070 0.164 0.000 2.529 47 H HA 0.433 4.989 4.556 0.000 0.000 0.348 47 H C -0.575 174.771 175.328 0.031 0.000 1.079 47 H CA -0.455 55.684 56.048 0.152 0.000 1.198 47 H CB 2.475 32.368 29.762 0.219 0.000 1.521 47 H HN 0.489 nan 8.280 nan 0.000 0.514 48 T N 2.230 116.815 114.554 0.052 0.000 2.906 48 T HA 0.340 4.690 4.350 0.000 0.000 0.295 48 T C -0.282 174.367 174.700 -0.085 0.000 1.075 48 T CA -0.945 61.142 62.100 -0.023 0.000 1.005 48 T CB 2.375 71.227 68.868 -0.028 0.000 1.136 48 T HN 0.355 nan 8.240 nan 0.000 0.498 49 K N 2.042 122.394 120.400 -0.079 0.000 2.559 49 K HA 0.280 4.600 4.320 0.000 0.000 0.249 49 K C -0.208 176.362 176.600 -0.050 0.000 0.958 49 K CA -0.435 55.800 56.287 -0.087 0.000 0.901 49 K CB 0.931 33.371 32.500 -0.100 0.000 1.124 49 K HN 0.605 nan 8.250 nan 0.000 0.437 50 E N 0.910 121.090 120.200 -0.033 0.000 2.438 50 E HA -0.049 4.301 4.350 0.000 0.000 0.261 50 E C -0.181 176.419 176.600 -0.000 0.000 1.103 50 E CA 0.090 56.488 56.400 -0.004 0.000 0.959 50 E CB 0.376 30.097 29.700 0.034 0.000 0.958 50 E HN 0.596 nan 8.360 nan 0.000 0.447 51 S N 0.295 115.997 115.700 0.005 0.000 2.714 51 S HA 0.019 4.489 4.470 0.000 0.000 0.318 51 S C 0.272 174.876 174.600 0.007 0.000 1.219 51 S CA -0.773 57.430 58.200 0.004 0.000 1.175 51 S CB -0.307 62.896 63.200 0.005 0.000 0.961 51 S HN 0.307 nan 8.310 nan 0.000 0.518 52 V N 4.881 124.792 119.914 -0.004 0.000 2.475 52 V HA 0.081 4.201 4.120 0.000 0.000 0.292 52 V C 0.680 176.773 176.094 -0.003 0.000 1.003 52 V CA 0.500 62.795 62.300 -0.010 0.000 1.120 52 V CB -0.706 31.107 31.823 -0.018 0.000 0.937 52 V HN 0.802 nan 8.190 nan 0.000 0.476 53 K N 5.583 125.984 120.400 0.002 0.000 2.259 53 K HA 0.440 4.760 4.320 0.000 0.000 0.249 53 K C -1.777 174.823 176.600 0.001 0.000 0.942 53 K CA -1.763 54.527 56.287 0.005 0.000 0.816 53 K CB 1.949 34.457 32.500 0.014 0.000 1.155 53 K HN 0.210 nan 8.250 nan 0.000 0.428 54 P HA -0.346 nan 4.420 nan 0.000 0.235 54 P C -0.143 177.156 177.300 -0.003 0.000 0.775 54 P CA 1.413 64.512 63.100 -0.002 0.000 1.099 54 P CB 0.094 31.794 31.700 0.001 0.000 0.733 55 N N 0.683 119.383 118.700 0.001 0.000 3.271 55 N HA 0.103 4.843 4.740 0.000 0.000 0.303 55 N C -0.513 175.000 175.510 0.005 0.000 1.415 55 N CA 0.245 53.295 53.050 0.000 0.000 1.159 55 N CB -0.100 38.388 38.487 0.002 0.000 1.432 55 N HN 0.326 nan 8.380 nan 0.000 0.521 56 Q N -0.849 118.952 119.800 0.002 0.000 2.534 56 Q HA 0.392 4.732 4.340 0.000 0.000 0.290 56 Q C -0.791 175.200 176.000 -0.014 0.000 0.991 56 Q CA -0.739 55.072 55.803 0.012 0.000 0.783 56 Q CB 1.948 30.707 28.738 0.035 0.000 1.470 56 Q HN -0.077 nan 8.270 nan 0.000 0.406 57 V N 1.643 121.546 119.914 -0.018 0.000 2.686 57 V HA 0.088 4.208 4.120 0.000 0.000 0.295 57 V C -0.072 175.896 176.094 -0.210 0.000 1.055 57 V CA -0.223 61.985 62.300 -0.153 0.000 1.050 57 V CB 1.140 32.817 31.823 -0.243 0.000 0.984 57 V HN 0.580 nan 8.190 nan 0.000 0.482 58 Q N 2.705 122.332 119.800 -0.289 0.000 2.296 58 Q HA 0.361 4.701 4.340 0.000 0.000 0.257 58 Q C -1.458 174.302 176.000 -0.400 0.000 0.942 58 Q CA -0.177 55.492 55.803 -0.224 0.000 0.939 58 Q CB 1.208 29.857 28.738 -0.150 0.000 1.198 58 Q HN 0.695 nan 8.270 nan 0.000 0.429 59 Y N 1.015 121.247 120.300 -0.114 0.000 2.496 59 Y HA 0.328 4.879 4.550 0.000 0.000 0.331 59 Y C 0.319 176.080 175.900 -0.232 0.000 1.140 59 Y CA -0.582 57.412 58.100 -0.177 0.000 1.166 59 Y CB 1.473 39.854 38.460 -0.131 0.000 1.249 59 Y HN 0.436 nan 8.280 nan 0.000 0.479 60 E N 1.493 121.574 120.200 -0.198 0.000 2.266 60 E HA 0.536 4.886 4.350 0.000 0.000 0.268 60 E C -1.174 175.221 176.600 -0.342 0.000 0.879 60 E CA -1.138 55.077 56.400 -0.309 0.000 0.762 60 E CB 2.528 31.977 29.700 -0.419 0.000 1.199 60 E HN 0.441 nan 8.360 nan 0.000 0.422 61 R N 1.357 121.651 120.500 -0.343 0.000 2.637 61 R HA 0.432 4.772 4.340 0.000 0.000 0.291 61 R C -0.868 175.197 176.300 -0.391 0.000 0.963 61 R CA -0.765 55.176 56.100 -0.266 0.000 0.901 61 R CB 1.263 31.500 30.300 -0.105 0.000 1.160 61 R HN 0.484 nan 8.270 nan 0.000 0.457 62 H N 1.556 120.705 119.070 0.131 0.000 2.744 62 H HA 0.235 4.791 4.556 0.000 0.000 0.339 62 H C -1.051 174.289 175.328 0.020 0.000 1.004 62 H CA -0.853 55.256 56.048 0.101 0.000 1.257 62 H CB 1.917 31.805 29.762 0.210 0.000 1.552 62 H HN 0.559 nan 8.280 nan 0.000 0.522 63 N N 2.031 120.751 118.700 0.034 0.000 2.238 63 N HA 0.501 5.241 4.740 0.000 0.000 0.302 63 N C -1.694 173.812 175.510 -0.007 0.000 1.072 63 N CA -0.514 52.551 53.050 0.025 0.000 0.792 63 N CB 1.858 40.338 38.487 -0.012 0.000 1.425 63 N HN 0.195 nan 8.380 nan 0.000 0.478 64 V N 2.014 121.945 119.914 0.027 0.000 2.686 64 V HA 0.495 4.615 4.120 0.000 0.000 0.306 64 V C -0.949 175.157 176.094 0.019 0.000 1.065 64 V CA -0.727 61.577 62.300 0.006 0.000 0.894 64 V CB 1.598 33.393 31.823 -0.047 0.000 1.004 64 V HN 0.781 nan 8.190 nan 0.000 0.424 65 E N 4.229 124.475 120.200 0.077 0.000 2.274 65 E HA 0.464 4.814 4.350 0.000 0.000 0.269 65 E C -2.045 174.766 176.600 0.352 0.000 0.891 65 E CA -0.537 55.952 56.400 0.148 0.000 0.784 65 E CB 1.658 31.405 29.700 0.078 0.000 1.225 65 E HN 0.389 nan 8.360 nan 0.000 0.412 66 F N 1.720 121.739 119.950 0.114 0.000 2.404 66 F HA 0.448 4.975 4.527 0.000 0.000 0.339 66 F C 0.316 176.169 175.800 0.090 0.000 1.105 66 F CA -0.786 57.273 58.000 0.097 0.000 1.087 66 F CB 2.045 41.093 39.000 0.081 0.000 1.143 66 F HN 0.235 nan 8.300 nan 0.000 0.491 67 T N 2.149 116.849 114.554 0.244 0.000 3.050 67 T HA 0.181 4.531 4.350 0.000 0.000 0.310 67 T C -0.708 173.967 174.700 -0.041 0.000 0.978 67 T CA -0.775 61.388 62.100 0.105 0.000 1.013 67 T CB 1.465 70.384 68.868 0.084 0.000 1.000 67 T HN 0.584 nan 8.240 nan 0.000 0.447 68 E N 2.455 122.560 120.200 -0.158 0.000 2.197 68 E HA 0.476 4.826 4.350 0.000 0.000 0.281 68 E C -0.895 175.434 176.600 -0.451 0.000 0.995 68 E CA -0.497 55.592 56.400 -0.518 0.000 0.808 68 E CB 0.783 30.115 29.700 -0.612 0.000 1.093 68 E HN 0.409 nan 8.360 nan 0.000 0.394 69 T N 3.942 118.163 114.554 -0.555 0.000 2.791 69 T HA 0.273 4.623 4.350 0.000 0.000 0.288 69 T C -0.682 173.554 174.700 -0.772 0.000 0.999 69 T CA -0.602 61.194 62.100 -0.507 0.000 0.952 69 T CB 1.093 69.784 68.868 -0.294 0.000 0.938 69 T HN 0.272 nan 8.240 nan 0.000 0.444 70 V N 5.131 124.530 119.914 -0.857 0.000 2.385 70 V HA 0.284 4.405 4.120 0.000 0.000 0.269 70 V C -0.245 175.494 176.094 -0.591 0.000 1.043 70 V CA -0.958 60.815 62.300 -0.878 0.000 0.906 70 V CB -0.403 30.762 31.823 -1.097 0.000 0.995 70 V HN 0.792 nan 8.190 nan 0.000 0.467 71 Y N 2.505 122.678 120.300 -0.212 0.000 2.457 71 Y HA 0.391 4.941 4.550 0.000 0.000 0.341 71 Y C 1.185 177.055 175.900 -0.051 0.000 1.240 71 Y CA -0.276 57.760 58.100 -0.107 0.000 1.437 71 Y CB 0.414 38.836 38.460 -0.064 0.000 1.328 71 Y HN 0.723 nan 8.280 nan 0.000 0.588 72 A N 1.984 124.902 122.820 0.163 0.000 2.561 72 A HA 0.210 4.530 4.320 0.000 0.000 0.234 72 A C 0.355 178.009 177.584 0.117 0.000 1.055 72 A CA 0.244 52.358 52.037 0.128 0.000 0.756 72 A CB -0.036 19.023 19.000 0.099 0.000 0.986 72 A HN 0.597 nan 8.150 nan 0.000 0.505 73 S N 1.946 117.712 115.700 0.109 0.000 2.524 73 S HA 0.554 5.024 4.470 0.000 0.000 0.227 73 S C 0.629 175.270 174.600 0.068 0.000 1.304 73 S CA 0.845 59.097 58.200 0.087 0.000 1.185 73 S CB -0.636 62.620 63.200 0.093 0.000 1.104 73 S HN 2.665 nan 8.310 nan 0.000 0.475 74 G N 3.947 112.779 108.800 0.053 0.000 2.543 74 G HA2 -0.370 3.590 3.960 0.000 0.000 0.286 74 G HA3 -0.370 3.590 3.960 0.000 0.000 0.286 74 G C 1.273 176.197 174.900 0.041 0.000 1.153 74 G CA 0.912 46.036 45.100 0.040 0.000 0.968 74 G HN 1.644 nan 8.290 nan 0.000 0.544 75 S N -0.593 115.128 115.700 0.035 0.000 2.368 75 S HA 0.096 4.566 4.470 0.000 0.000 0.224 75 S C 1.353 175.978 174.600 0.041 0.000 1.029 75 S CA 2.064 60.283 58.200 0.031 0.000 0.988 75 S CB -0.625 62.588 63.200 0.021 0.000 0.838 75 S HN 1.343 nan 8.310 nan 0.000 0.462 76 T N 5.826 120.411 114.554 0.052 0.000 2.765 76 T HA 0.247 4.597 4.350 0.000 0.000 0.284 76 T C -2.006 172.761 174.700 0.111 0.000 0.946 76 T CA -0.847 61.297 62.100 0.074 0.000 1.185 76 T CB 0.564 69.489 68.868 0.095 0.000 0.887 76 T HN 0.411 nan 8.240 nan 0.000 0.532 77 P HA 0.153 nan 4.420 nan 0.000 0.277 77 P C -0.105 177.324 177.300 0.216 0.000 1.276 77 P CA -0.603 62.574 63.100 0.129 0.000 0.788 77 P CB 0.793 32.552 31.700 0.098 0.000 1.114 78 E N -0.139 120.162 120.200 0.168 0.000 2.331 78 E HA 0.387 4.737 4.350 0.000 0.000 0.272 78 E C -0.977 175.749 176.600 0.208 0.000 1.036 78 E CA -0.468 56.013 56.400 0.136 0.000 0.864 78 E CB 0.141 29.888 29.700 0.078 0.000 1.035 78 E HN 0.387 nan 8.360 nan 0.000 0.408 79 F N 1.635 121.578 119.950 -0.011 0.000 2.711 79 F HA 0.623 5.150 4.527 0.000 0.000 0.313 79 F C -1.366 174.407 175.800 -0.046 0.000 1.141 79 F CA -1.092 56.898 58.000 -0.017 0.000 0.941 79 F CB 0.626 39.619 39.000 -0.011 0.000 1.349 79 F HN 0.246 nan 8.300 nan 0.000 0.464 80 V N -0.635 119.322 119.914 0.072 0.000 3.158 80 V HA 0.804 4.924 4.120 0.000 0.000 0.315 80 V C -1.079 175.073 176.094 0.096 0.000 1.148 80 V CA -1.292 60.976 62.300 -0.054 0.000 1.042 80 V CB 2.194 34.005 31.823 -0.020 0.000 1.101 80 V HN 0.981 nan 8.190 nan 0.000 0.448 81 R N 1.095 121.603 120.500 0.013 0.000 2.502 81 R HA 0.559 4.899 4.340 0.000 0.000 0.298 81 R C -1.233 175.103 176.300 0.060 0.000 1.018 81 R CA -0.459 55.677 56.100 0.060 0.000 0.899 81 R CB 2.198 32.523 30.300 0.041 0.000 1.181 81 R HN 0.857 nan 8.270 nan 0.000 0.444 82 Q N 1.060 120.914 119.800 0.090 0.000 2.387 82 Q HA 0.792 5.132 4.340 0.000 0.000 0.273 82 Q C -1.246 174.821 176.000 0.112 0.000 1.089 82 Q CA -0.959 54.925 55.803 0.134 0.000 0.824 82 Q CB 2.950 31.796 28.738 0.179 0.000 1.367 82 Q HN 0.671 nan 8.270 nan 0.000 0.443 83 A N 2.069 124.976 122.820 0.145 0.000 2.456 83 A HA 0.663 4.983 4.320 0.000 0.000 0.288 83 A C -1.890 175.739 177.584 0.075 0.000 1.042 83 A CA -0.516 51.538 52.037 0.029 0.000 0.738 83 A CB 0.769 19.755 19.000 -0.024 0.000 1.266 83 A HN 0.682 nan 8.150 nan 0.000 0.407 84 Y N -0.260 120.005 120.300 -0.058 0.000 2.597 84 Y HA 0.823 5.373 4.550 0.000 0.000 0.340 84 Y C -1.281 174.579 175.900 -0.066 0.000 1.097 84 Y CA -1.506 56.543 58.100 -0.086 0.000 1.037 84 Y CB 1.047 39.486 38.460 -0.034 0.000 1.305 84 Y HN 0.490 nan 8.280 nan 0.000 0.463 85 V N 2.423 122.415 119.914 0.131 0.000 2.864 85 V HA 0.783 4.903 4.120 0.000 0.000 0.314 85 V C -0.943 175.245 176.094 0.156 0.000 1.073 85 V CA -0.956 61.385 62.300 0.068 0.000 0.956 85 V CB 1.947 33.772 31.823 0.003 0.000 1.023 85 V HN 0.760 nan 8.190 nan 0.000 0.435 86 V N 4.409 124.396 119.914 0.122 0.000 2.686 86 V HA 0.552 4.672 4.120 0.000 0.000 0.306 86 V C -0.950 175.207 176.094 0.105 0.000 1.065 86 V CA -0.493 61.882 62.300 0.125 0.000 0.894 86 V CB 2.025 33.925 31.823 0.129 0.000 1.004 86 V HN 0.576 nan 8.190 nan 0.000 0.424 87 I N 4.274 124.931 120.570 0.146 0.000 2.433 87 I HA 0.622 4.792 4.170 0.000 0.000 0.292 87 I C -0.129 176.106 176.117 0.197 0.000 1.001 87 I CA -0.548 60.862 61.300 0.183 0.000 1.119 87 I CB 1.868 40.019 38.000 0.252 0.000 1.289 87 I HN 0.671 nan 8.210 nan 0.000 0.438 88 R N 6.207 126.819 120.500 0.186 0.000 2.574 88 R HA 0.591 4.931 4.340 0.000 0.000 0.288 88 R C -1.333 175.145 176.300 0.297 0.000 1.004 88 R CA -0.388 55.806 56.100 0.156 0.000 0.895 88 R CB 1.609 31.918 30.300 0.013 0.000 1.191 88 R HN 0.857 nan 8.270 nan 0.000 0.444 89 H N 1.659 120.866 119.070 0.228 0.000 2.981 89 H HA 0.306 4.862 4.556 0.000 0.000 0.327 89 H C -1.624 173.852 175.328 0.246 0.000 1.342 89 H CA -1.190 55.022 56.048 0.274 0.000 1.123 89 H CB 0.974 30.833 29.762 0.161 0.000 1.851 89 H HN 0.637 nan 8.280 nan 0.000 0.531 90 K N 0.970 121.336 120.400 -0.055 0.000 2.126 90 K HA 0.467 4.787 4.320 0.000 0.000 0.257 90 K C -0.532 175.918 176.600 -0.250 0.000 1.007 90 K CA -0.829 55.170 56.287 -0.480 0.000 0.928 90 K CB 1.255 33.440 32.500 -0.526 0.000 1.013 90 K HN 0.217 nan 8.250 nan 0.000 0.473 91 V N 1.996 121.749 119.914 -0.268 0.000 2.585 91 V HA 0.191 4.311 4.120 0.000 0.000 0.296 91 V C 1.417 177.484 176.094 -0.044 0.000 1.035 91 V CA 1.469 63.697 62.300 -0.121 0.000 1.084 91 V CB 0.006 31.756 31.823 -0.122 0.000 0.953 91 V HN 1.147 nan 8.190 nan 0.000 0.483 92 G N 3.398 112.216 108.800 0.031 0.000 2.234 92 G HA2 -0.208 3.752 3.960 0.000 0.000 0.235 92 G HA3 -0.208 3.752 3.960 0.000 0.000 0.235 92 G C 0.215 175.144 174.900 0.048 0.000 0.997 92 G CA 0.143 45.258 45.100 0.024 0.000 0.623 92 G HN 0.692 nan 8.290 nan 0.000 0.514 93 D N 0.315 120.774 120.400 0.100 0.000 2.364 93 D HA 0.298 4.938 4.640 0.000 0.000 0.236 93 D C 0.892 177.223 176.300 0.052 0.000 1.221 93 D CA 0.214 54.272 54.000 0.097 0.000 0.891 93 D CB 1.019 41.934 40.800 0.191 0.000 1.190 93 D HN 0.214 nan 8.370 nan 0.000 0.449 94 V N 2.813 122.740 119.914 0.022 0.000 2.389 94 V HA -0.003 4.117 4.120 0.000 0.000 0.264 94 V C 1.741 177.814 176.094 -0.034 0.000 1.049 94 V CA 0.056 62.354 62.300 -0.004 0.000 0.932 94 V CB 0.702 32.524 31.823 -0.003 0.000 1.011 94 V HN 0.629 nan 8.190 nan 0.000 0.475 95 S N 5.494 121.163 115.700 -0.052 0.000 2.380 95 S HA -0.293 4.177 4.470 0.000 0.000 0.229 95 S C 2.200 176.758 174.600 -0.069 0.000 1.050 95 S CA 2.463 60.609 58.200 -0.090 0.000 1.100 95 S CB -0.161 62.996 63.200 -0.072 0.000 0.984 95 S HN 1.009 nan 8.310 nan 0.000 0.434 96 A N 0.371 123.165 122.820 -0.043 0.000 1.896 96 A HA -0.184 4.136 4.320 0.000 0.000 0.220 96 A C 2.438 180.004 177.584 -0.030 0.000 1.206 96 A CA 2.786 54.803 52.037 -0.033 0.000 0.647 96 A CB -1.855 17.130 19.000 -0.024 0.000 0.828 96 A HN 0.650 nan 8.150 nan 0.000 0.455 97 T N -0.376 114.163 114.554 -0.025 0.000 2.622 97 T HA -0.142 4.208 4.350 0.000 0.000 0.266 97 T C 1.915 176.606 174.700 -0.016 0.000 1.047 97 T CA 1.779 63.870 62.100 -0.015 0.000 1.159 97 T CB -0.659 68.206 68.868 -0.005 0.000 0.863 97 T HN 0.190 nan 8.240 nan 0.000 0.422 98 V N 1.387 121.282 119.914 -0.033 0.000 2.252 98 V HA -0.210 3.910 4.120 0.000 0.000 0.249 98 V C 2.729 178.805 176.094 -0.030 0.000 1.056 98 V CA 2.132 64.409 62.300 -0.038 0.000 1.022 98 V CB -1.076 30.665 31.823 -0.136 0.000 0.641 98 V HN 0.534 nan 8.190 nan 0.000 0.445 99 S N -0.460 115.212 115.700 -0.047 0.000 2.374 99 S HA -0.305 4.166 4.470 0.000 0.000 0.227 99 S C 1.824 176.417 174.600 -0.011 0.000 1.037 99 S CA 2.037 60.219 58.200 -0.030 0.000 1.024 99 S CB -0.623 62.554 63.200 -0.037 0.000 0.861 99 S HN 0.668 nan 8.310 nan 0.000 0.456 100 D N 0.568 120.960 120.400 -0.013 0.000 2.182 100 D HA -0.103 4.537 4.640 0.000 0.000 0.201 100 D C 1.845 178.149 176.300 0.007 0.000 0.986 100 D CA 1.023 55.019 54.000 -0.007 0.000 0.847 100 D CB -0.277 40.516 40.800 -0.011 0.000 0.942 100 D HN 0.376 nan 8.370 nan 0.000 0.467 101 L N 0.816 122.045 121.223 0.011 0.000 2.072 101 L HA 0.041 4.381 4.340 0.000 0.000 0.205 101 L C 2.272 179.161 176.870 0.032 0.000 1.079 101 L CA 1.799 56.651 54.840 0.020 0.000 0.752 101 L CB -0.840 41.233 42.059 0.022 0.000 0.906 101 L HN -0.021 nan 8.230 nan 0.000 0.436 102 G N -1.056 107.763 108.800 0.032 0.000 2.418 102 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 102 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 102 G C 1.385 176.316 174.900 0.053 0.000 1.158 102 G CA 0.758 45.883 45.100 0.041 0.000 0.771 102 G HN 0.537 nan 8.290 nan 0.000 0.545 103 E N 0.726 120.953 120.200 0.044 0.000 2.110 103 E HA -0.047 4.303 4.350 0.000 0.000 0.193 103 E C 2.872 179.540 176.600 0.112 0.000 0.988 103 E CA 0.754 57.188 56.400 0.057 0.000 0.804 103 E CB -0.202 29.508 29.700 0.016 0.000 0.745 103 E HN 0.418 nan 8.360 nan 0.000 0.458 104 A N 1.464 124.344 122.820 0.099 0.000 1.902 104 A HA -0.156 4.164 4.320 0.000 0.000 0.217 104 A C 2.171 179.869 177.584 0.190 0.000 1.181 104 A CA 0.925 53.055 52.037 0.155 0.000 0.623 104 A CB -0.562 18.485 19.000 0.079 0.000 0.818 104 A HN 0.216 nan 8.150 nan 0.000 0.443 105 L N -0.496 120.800 121.223 0.121 0.000 2.005 105 L HA -0.149 4.191 4.340 0.000 0.000 0.207 105 L C 2.783 179.736 176.870 0.139 0.000 1.072 105 L CA 1.797 56.710 54.840 0.121 0.000 0.744 105 L CB -0.374 41.726 42.059 0.068 0.000 0.895 105 L HN 0.390 nan 8.230 nan 0.000 0.433 106 S N -0.086 115.688 115.700 0.124 0.000 2.374 106 S HA -0.257 4.213 4.470 0.000 0.000 0.227 106 S C 1.683 176.375 174.600 0.153 0.000 1.037 106 S CA 1.783 60.053 58.200 0.117 0.000 1.024 106 S CB -0.555 62.711 63.200 0.110 0.000 0.861 106 S HN 0.463 nan 8.310 nan 0.000 0.456 107 F N 1.320 121.295 119.950 0.043 0.000 2.134 107 F HA -0.117 4.410 4.527 0.000 0.000 0.299 107 F C 2.090 177.917 175.800 0.045 0.000 1.097 107 F CA 1.022 59.045 58.000 0.039 0.000 1.264 107 F CB -0.795 38.232 39.000 0.045 0.000 1.001 107 F HN 0.236 nan 8.300 nan 0.000 0.479 108 Y N 1.138 121.316 120.300 -0.204 0.000 2.145 108 Y HA 0.001 4.551 4.550 0.000 0.000 0.286 108 Y C 0.684 176.378 175.900 -0.343 0.000 1.145 108 Y CA 1.115 59.014 58.100 -0.334 0.000 1.148 108 Y CB -0.595 37.763 38.460 -0.171 0.000 0.981 108 Y HN -0.083 nan 8.280 nan 0.000 0.507 109 L N 3.750 124.751 121.223 -0.370 0.000 2.462 109 L HA 0.116 4.456 4.340 0.000 0.000 0.283 109 L C -0.085 176.487 176.870 -0.495 0.000 1.166 109 L CA 0.211 54.675 54.840 -0.626 0.000 0.964 109 L CB -0.886 40.893 42.059 -0.466 0.000 1.294 109 L HN 0.440 nan 8.230 nan 0.000 0.449 110 N N 0.612 118.999 118.700 -0.522 0.000 2.815 110 N HA 0.208 4.948 4.740 0.000 0.000 0.315 110 N C 0.495 175.953 175.510 -0.086 0.000 1.320 110 N CA -0.965 51.962 53.050 -0.206 0.000 0.846 110 N CB 1.247 39.609 38.487 -0.208 0.000 1.344 110 N HN 0.299 nan 8.380 nan 0.000 0.593 111 E N 0.019 120.253 120.200 0.056 0.000 2.070 111 E HA -0.279 4.071 4.350 0.000 0.000 0.197 111 E C 1.979 178.598 176.600 0.032 0.000 1.004 111 E CA 1.827 58.295 56.400 0.114 0.000 0.805 111 E CB -0.348 29.389 29.700 0.061 0.000 0.744 111 E HN 0.661 nan 8.360 nan 0.000 0.451 112 A N 0.855 123.643 122.820 -0.055 0.000 1.883 112 A HA -0.209 4.111 4.320 0.000 0.000 0.217 112 A C 2.145 179.656 177.584 -0.121 0.000 1.186 112 A CA 1.519 53.509 52.037 -0.078 0.000 0.624 112 A CB -0.741 18.197 19.000 -0.104 0.000 0.822 112 A HN 0.379 nan 8.150 nan 0.000 0.444 113 L N -1.560 119.514 121.223 -0.248 0.000 2.056 113 L HA -0.104 4.236 4.340 0.000 0.000 0.207 113 L C 2.319 179.030 176.870 -0.266 0.000 1.078 113 L CA 1.789 56.414 54.840 -0.358 0.000 0.749 113 L CB -0.813 40.844 42.059 -0.671 0.000 0.901 113 L HN 0.523 nan 8.230 nan 0.000 0.433 114 Y N -0.681 119.537 120.300 -0.138 0.000 2.224 114 Y HA -0.173 4.377 4.550 0.000 0.000 0.289 114 Y C 2.446 178.309 175.900 -0.062 0.000 1.146 114 Y CA 1.032 59.075 58.100 -0.094 0.000 1.182 114 Y CB -0.802 37.616 38.460 -0.070 0.000 0.983 114 Y HN 0.300 nan 8.280 nan 0.000 0.524 115 G N 0.370 109.231 108.800 0.102 0.000 2.491 115 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 115 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 115 G C 1.572 176.496 174.900 0.040 0.000 1.180 115 G CA 1.267 46.403 45.100 0.060 0.000 0.774 115 G HN 0.319 nan 8.290 nan 0.000 0.562 116 K N 0.004 120.405 120.400 0.002 0.000 2.032 116 K HA 0.015 4.335 4.320 0.000 0.000 0.209 116 K C 2.563 179.169 176.600 0.010 0.000 1.048 116 K CA 0.965 57.252 56.287 0.000 0.000 0.927 116 K CB -0.374 32.104 32.500 -0.037 0.000 0.712 116 K HN 0.274 nan 8.250 nan 0.000 0.441 117 L N 0.933 122.146 121.223 -0.016 0.000 2.012 117 L HA -0.209 4.131 4.340 0.000 0.000 0.210 117 L C 2.409 179.257 176.870 -0.036 0.000 1.073 117 L CA 1.305 56.119 54.840 -0.043 0.000 0.748 117 L CB -0.509 41.529 42.059 -0.037 0.000 0.891 117 L HN 0.182 nan 8.230 nan 0.000 0.431 118 I N -0.114 120.478 120.570 0.037 0.000 2.335 118 I HA -0.200 3.970 4.170 0.000 0.000 0.251 118 I C 2.247 178.480 176.117 0.193 0.000 1.129 118 I CA 1.307 62.656 61.300 0.081 0.000 1.402 118 I CB -0.738 37.315 38.000 0.087 0.000 1.069 118 I HN 0.291 nan 8.210 nan 0.000 0.424 119 G N -1.429 107.467 108.800 0.161 0.000 3.026 119 G HA2 -0.125 3.835 3.960 0.000 0.000 0.208 119 G HA3 -0.125 3.835 3.960 0.000 0.000 0.208 119 G C 0.140 175.251 174.900 0.351 0.000 1.169 119 G CA -0.272 44.955 45.100 0.213 0.000 0.788 119 G HN 0.546 nan 8.290 nan 0.000 0.533 120 W N -0.004 121.298 121.300 0.004 0.000 3.160 120 W HA -0.166 4.494 4.660 0.000 0.000 0.299 120 W C 0.279 176.798 176.519 0.000 0.000 1.141 120 W CA 0.136 57.483 57.345 0.002 0.000 0.612 120 W CB -1.982 27.478 29.460 0.001 0.000 2.186 120 W HN 0.300 nan 8.180 nan 0.000 1.364 121 E N 0.831 121.111 120.200 0.134 0.000 2.220 121 E HA 0.279 4.629 4.350 0.000 0.000 0.272 121 E C 0.692 177.314 176.600 0.036 0.000 1.099 121 E CA 0.203 56.651 56.400 0.081 0.000 0.907 121 E CB 1.000 30.728 29.700 0.047 0.000 1.022 121 E HN 0.019 nan 8.360 nan 0.000 0.428 122 S N 0.000 115.729 115.700 0.048 0.000 2.498 122 S HA 0.000 4.470 4.470 0.000 0.000 0.327 122 S CA 0.000 58.212 58.200 0.019 0.000 1.107 122 S CB 0.000 63.218 63.200 0.030 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517