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 1djs_1_B DATA FIRST_RESID 6 DATA SEQUENCE GNYKKPKLLY CSNGGHFLRI LPDGTVDGTR DRSDQHIQLQ LSAESVGEVY DATA SEQUENCE IKSTETGQYL AXDTDGLLYG SQTPNEECLF LERLEENHYN TYISKKHAEK DATA SEQUENCE NWFVGLKKNG SCKRGPRTHY GQKAILFLPL PVSSD 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.926 174.900 0.044 0.000 0.946 6 G CA 0.000 45.115 45.100 0.025 0.000 0.502 7 N N 0.821 119.530 118.700 0.016 0.000 2.344 7 N HA 0.039 4.779 4.740 -0.000 0.000 0.236 7 N C 1.745 177.258 175.510 0.004 0.000 1.279 7 N CA -0.224 52.840 53.050 0.022 0.000 0.882 7 N CB 0.385 38.837 38.487 -0.058 0.000 1.110 7 N HN 0.652 nan 8.380 nan 0.000 0.436 8 Y N 1.355 121.678 120.300 0.040 0.000 2.293 8 Y HA -0.002 4.547 4.550 -0.000 0.000 0.291 8 Y C 1.898 177.823 175.900 0.041 0.000 1.137 8 Y CA 1.132 59.261 58.100 0.048 0.000 1.202 8 Y CB -0.363 38.130 38.460 0.055 0.000 0.990 8 Y HN 0.479 nan 8.280 nan 0.000 0.537 9 K N 1.172 120.988 120.400 -0.974 0.000 2.013 9 K HA -0.211 4.109 4.320 -0.000 0.000 0.225 9 K C 0.792 177.271 176.600 -0.201 0.000 1.056 9 K CA 2.095 58.007 56.287 -0.625 0.000 0.971 9 K CB -0.255 31.913 32.500 -0.554 0.000 0.731 9 K HN 0.308 nan 8.250 nan 0.000 0.450 10 K N 0.823 121.132 120.400 -0.151 0.000 2.230 10 K HA 0.075 4.395 4.320 -0.000 0.000 0.253 10 K C -2.432 174.148 176.600 -0.034 0.000 1.008 10 K CA -1.521 54.721 56.287 -0.075 0.000 0.910 10 K CB 0.216 32.674 32.500 -0.070 0.000 0.994 10 K HN -0.051 nan 8.250 nan 0.000 0.495 11 P HA -0.025 nan 4.420 nan 0.000 0.268 11 P C -1.214 176.077 177.300 -0.016 0.000 1.208 11 P CA 0.145 63.234 63.100 -0.018 0.000 0.777 11 P CB 0.521 32.201 31.700 -0.033 0.000 0.875 12 K N 0.929 121.327 120.400 -0.003 0.000 2.469 12 K HA 0.659 4.979 4.320 -0.000 0.000 0.268 12 K C -1.090 175.516 176.600 0.010 0.000 1.027 12 K CA -1.018 55.273 56.287 0.007 0.000 0.893 12 K CB 1.188 33.715 32.500 0.045 0.000 1.460 12 K HN 0.124 nan 8.250 nan 0.000 0.449 13 L N 1.596 122.837 121.223 0.030 0.000 2.325 13 L HA 0.440 4.780 4.340 -0.000 0.000 0.279 13 L C -0.638 176.379 176.870 0.245 0.000 1.054 13 L CA -1.053 53.832 54.840 0.076 0.000 0.804 13 L CB 0.923 42.947 42.059 -0.058 0.000 1.200 13 L HN 0.418 nan 8.230 nan 0.000 0.436 14 L N 3.630 125.040 121.223 0.313 0.000 2.277 14 L HA 0.315 4.655 4.340 -0.000 0.000 0.284 14 L C -0.859 176.394 176.870 0.638 0.000 1.028 14 L CA -0.483 54.599 54.840 0.404 0.000 0.835 14 L CB 0.839 42.986 42.059 0.146 0.000 1.215 14 L HN 0.460 nan 8.230 nan 0.000 0.425 15 Y N 3.869 124.457 120.300 0.481 0.000 2.383 15 Y HA 0.236 4.786 4.550 -0.000 0.000 0.344 15 Y C 0.118 176.092 175.900 0.123 0.000 0.986 15 Y CA -0.346 57.914 58.100 0.267 0.000 1.175 15 Y CB 1.037 39.623 38.460 0.209 0.000 1.152 15 Y HN 0.589 nan 8.280 nan 0.000 0.511 16 C N 5.478 124.515 119.300 -0.437 0.000 2.499 16 C HA 0.167 4.627 4.460 -0.000 0.000 0.386 16 C C 1.875 176.445 174.990 -0.700 0.000 1.293 16 C CA 0.161 58.724 59.018 -0.758 0.000 1.884 16 C CB -0.037 27.306 27.740 -0.661 0.000 2.509 16 C HN 1.122 nan 8.230 nan 0.000 0.566 17 S N 3.318 118.739 115.700 -0.465 0.000 2.400 17 S HA -0.145 4.324 4.470 -0.000 0.000 0.232 17 S C 1.960 176.384 174.600 -0.292 0.000 1.025 17 S CA 1.859 59.892 58.200 -0.278 0.000 0.993 17 S CB -0.397 62.560 63.200 -0.405 0.000 0.808 17 S HN 0.920 nan 8.310 nan 0.000 0.478 18 N N 1.052 119.554 118.700 -0.329 0.000 1.997 18 N HA -0.088 4.652 4.740 -0.000 0.000 0.198 18 N C 1.512 176.914 175.510 -0.180 0.000 1.063 18 N CA 2.043 54.955 53.050 -0.230 0.000 0.860 18 N CB -0.856 37.501 38.487 -0.217 0.000 1.063 18 N HN 0.411 nan 8.380 nan 0.000 0.424 19 G N -2.843 105.860 108.800 -0.163 0.000 3.192 19 G HA2 0.368 4.327 3.960 -0.000 0.000 0.239 19 G HA3 0.368 4.327 3.960 -0.000 0.000 0.239 19 G C 0.508 175.151 174.900 -0.427 0.000 1.084 19 G CA 0.391 45.389 45.100 -0.170 0.000 0.784 19 G HN 0.714 nan 8.290 nan 0.000 0.540 20 G N 0.129 108.580 108.800 -0.581 0.000 2.204 20 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 20 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 20 G C -0.220 174.103 174.900 -0.963 0.000 1.062 20 G CA -0.041 44.528 45.100 -0.885 0.000 0.798 20 G HN 0.708 nan 8.290 nan 0.000 0.496 21 H N -1.220 117.436 119.070 -0.690 0.000 2.463 21 H HA 0.646 5.201 4.556 -0.000 0.000 0.332 21 H C 0.066 175.133 175.328 -0.436 0.000 1.127 21 H CA -0.554 55.196 56.048 -0.495 0.000 1.238 21 H CB 0.772 30.395 29.762 -0.231 0.000 1.478 21 H HN 0.144 nan 8.280 nan 0.000 0.499 22 F N 1.838 121.895 119.950 0.179 0.000 2.410 22 F HA 0.120 4.647 4.527 -0.000 0.000 0.348 22 F C 0.194 176.091 175.800 0.162 0.000 1.106 22 F CA -0.900 57.212 58.000 0.186 0.000 1.163 22 F CB 0.374 39.472 39.000 0.163 0.000 1.129 22 F HN 0.307 nan 8.300 nan 0.000 0.516 23 L N 4.777 126.205 121.223 0.340 0.000 2.534 23 L HA 0.160 4.500 4.340 -0.000 0.000 0.271 23 L C 0.063 177.011 176.870 0.130 0.000 1.178 23 L CA 0.500 55.450 54.840 0.183 0.000 0.907 23 L CB -0.118 41.981 42.059 0.066 0.000 1.164 23 L HN 0.685 nan 8.230 nan 0.000 0.482 24 R N 5.492 126.047 120.500 0.093 0.000 2.534 24 R HA 0.609 4.949 4.340 -0.000 0.000 0.301 24 R C -1.324 174.998 176.300 0.037 0.000 0.961 24 R CA -0.653 55.500 56.100 0.087 0.000 0.871 24 R CB 1.009 31.377 30.300 0.114 0.000 1.170 24 R HN 0.728 nan 8.270 nan 0.000 0.446 25 I N 6.347 126.938 120.570 0.035 0.000 2.371 25 I HA 0.230 4.400 4.170 -0.000 0.000 0.282 25 I C -0.229 175.853 176.117 -0.058 0.000 1.031 25 I CA -0.662 60.633 61.300 -0.007 0.000 1.180 25 I CB 1.275 39.266 38.000 -0.015 0.000 1.336 25 I HN 0.437 nan 8.210 nan 0.000 0.467 26 L N 7.889 129.046 121.223 -0.111 0.000 2.436 26 L HA 0.221 4.561 4.340 -0.000 0.000 0.265 26 L C -1.173 175.543 176.870 -0.257 0.000 1.168 26 L CA -1.214 53.466 54.840 -0.267 0.000 0.815 26 L CB 0.445 42.410 42.059 -0.157 0.000 1.109 26 L HN 0.323 nan 8.230 nan 0.000 0.462 27 P HA -0.195 nan 4.420 nan 0.000 0.218 27 P C 0.564 177.816 177.300 -0.080 0.000 1.146 27 P CA 1.199 64.186 63.100 -0.187 0.000 0.813 27 P CB -0.012 31.593 31.700 -0.159 0.000 0.778 28 D N -1.874 118.483 120.400 -0.071 0.000 2.340 28 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 28 D C 1.351 177.652 176.300 0.002 0.000 1.039 28 D CA 0.609 54.594 54.000 -0.025 0.000 0.866 28 D CB -0.791 39.996 40.800 -0.022 0.000 0.913 28 D HN 0.239 nan 8.370 nan 0.000 0.523 29 G N 0.143 108.946 108.800 0.005 0.000 2.176 29 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 29 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 29 G C 0.418 175.364 174.900 0.077 0.000 0.986 29 G CA 0.359 45.494 45.100 0.058 0.000 0.643 29 G HN 0.751 nan 8.290 nan 0.000 0.522 30 T N -1.525 113.049 114.554 0.033 0.000 2.922 30 T HA 0.718 5.068 4.350 -0.000 0.000 0.285 30 T C -0.073 174.638 174.700 0.019 0.000 1.005 30 T CA -0.469 61.654 62.100 0.039 0.000 1.061 30 T CB 2.855 71.733 68.868 0.016 0.000 1.007 30 T HN 0.778 nan 8.240 nan 0.000 0.502 31 V N 3.457 123.386 119.914 0.025 0.000 2.495 31 V HA 0.626 4.746 4.120 -0.000 0.000 0.298 31 V C -0.421 175.672 176.094 -0.002 0.000 1.031 31 V CA -0.545 61.759 62.300 0.006 0.000 0.871 31 V CB 1.322 33.146 31.823 0.002 0.000 0.988 31 V HN 1.215 nan 8.190 nan 0.000 0.432 32 D N 3.068 123.464 120.400 -0.006 0.000 3.236 32 D HA 0.627 5.267 4.640 -0.000 0.000 0.325 32 D C -0.275 176.012 176.300 -0.021 0.000 1.352 32 D CA -0.257 53.726 54.000 -0.029 0.000 0.979 32 D CB 1.582 42.360 40.800 -0.036 0.000 1.410 32 D HN 0.733 nan 8.370 nan 0.000 0.588 33 G N -1.489 107.265 108.800 -0.075 0.000 2.638 33 G HA2 0.529 4.489 3.960 -0.000 0.000 0.302 33 G HA3 0.529 4.489 3.960 -0.000 0.000 0.302 33 G C -1.398 173.544 174.900 0.069 0.000 1.365 33 G CA -0.412 44.670 45.100 -0.029 0.000 0.987 33 G HN 0.534 nan 8.290 nan 0.000 0.495 34 T N -0.425 114.280 114.554 0.251 0.000 2.906 34 T HA 0.460 4.810 4.350 -0.000 0.000 0.295 34 T C 0.848 175.727 174.700 0.299 0.000 1.061 34 T CA -0.685 61.594 62.100 0.298 0.000 1.000 34 T CB 1.744 70.750 68.868 0.229 0.000 1.103 34 T HN 0.395 nan 8.240 nan 0.000 0.486 35 R N 0.877 121.486 120.500 0.183 0.000 2.254 35 R HA 0.118 4.457 4.340 -0.000 0.000 0.195 35 R C -0.110 176.340 176.300 0.250 0.000 0.957 35 R CA -0.084 56.039 56.100 0.039 0.000 1.024 35 R CB 0.094 30.342 30.300 -0.087 0.000 0.952 35 R HN 0.562 nan 8.270 nan 0.000 0.484 36 D N 1.356 121.906 120.400 0.251 0.000 2.363 36 D HA -0.040 4.600 4.640 -0.000 0.000 0.263 36 D C 0.832 177.290 176.300 0.262 0.000 1.258 36 D CA 0.270 54.400 54.000 0.217 0.000 0.907 36 D CB 0.764 41.648 40.800 0.139 0.000 1.107 36 D HN -0.068 nan 8.370 nan 0.000 0.495 37 R N 2.075 122.706 120.500 0.218 0.000 2.276 37 R HA -0.062 4.278 4.340 -0.000 0.000 0.203 37 R C 1.589 177.835 176.300 -0.090 0.000 1.017 37 R CA 1.004 57.089 56.100 -0.026 0.000 1.010 37 R CB 0.171 30.477 30.300 0.010 0.000 0.900 37 R HN 0.446 nan 8.270 nan 0.000 0.469 38 S N -0.752 114.940 115.700 -0.013 0.000 2.548 38 S HA -0.023 4.446 4.470 -0.000 0.000 0.215 38 S C 0.453 175.031 174.600 -0.037 0.000 0.976 38 S CA -0.368 57.812 58.200 -0.034 0.000 0.908 38 S CB 0.039 63.232 63.200 -0.011 0.000 0.781 38 S HN 0.211 nan 8.310 nan 0.000 0.519 39 D N 2.658 123.053 120.400 -0.007 0.000 2.493 39 D HA -0.064 4.576 4.640 -0.000 0.000 0.240 39 D C 1.157 177.412 176.300 -0.075 0.000 1.142 39 D CA 0.295 54.297 54.000 0.003 0.000 0.872 39 D CB 0.823 41.670 40.800 0.079 0.000 1.173 39 D HN 0.672 nan 8.370 nan 0.000 0.467 40 Q N 2.472 122.170 119.800 -0.170 0.000 2.482 40 Q HA -0.093 4.247 4.340 -0.000 0.000 0.209 40 Q C 0.410 176.154 176.000 -0.426 0.000 0.961 40 Q CA 0.973 56.591 55.803 -0.308 0.000 0.945 40 Q CB -0.130 28.383 28.738 -0.375 0.000 1.012 40 Q HN 0.596 nan 8.270 nan 0.000 0.515 41 H N 0.654 119.719 119.070 -0.009 0.000 2.520 41 H HA 0.236 4.792 4.556 -0.000 0.000 0.284 41 H C 1.331 176.656 175.328 -0.006 0.000 1.037 41 H CA -0.030 56.013 56.048 -0.008 0.000 1.168 41 H CB 0.426 30.190 29.762 0.004 0.000 1.497 41 H HN 0.447 nan 8.280 nan 0.000 0.547 42 I N -2.378 118.219 120.570 0.045 0.000 4.018 42 I HA 0.170 4.340 4.170 -0.000 0.000 0.337 42 I C -0.200 175.901 176.117 -0.027 0.000 1.327 42 I CA -0.212 61.107 61.300 0.032 0.000 1.100 42 I CB 0.302 38.320 38.000 0.030 0.000 1.025 42 I HN -0.040 nan 8.210 nan 0.000 0.396 43 Q N 3.390 123.159 119.800 -0.053 0.000 2.323 43 Q HA 0.535 4.875 4.340 -0.000 0.000 0.257 43 Q C -1.026 174.947 176.000 -0.044 0.000 1.022 43 Q CA -0.005 55.760 55.803 -0.063 0.000 0.919 43 Q CB 1.675 30.366 28.738 -0.079 0.000 1.220 43 Q HN 0.464 nan 8.270 nan 0.000 0.427 44 L N 2.409 123.611 121.223 -0.035 0.000 2.322 44 L HA 0.396 4.736 4.340 -0.000 0.000 0.281 44 L C -0.328 176.532 176.870 -0.016 0.000 1.014 44 L CA -0.972 53.847 54.840 -0.035 0.000 0.815 44 L CB 1.625 43.655 42.059 -0.048 0.000 1.247 44 L HN 0.457 nan 8.230 nan 0.000 0.421 45 Q N 2.802 122.596 119.800 -0.011 0.000 2.314 45 Q HA 0.554 4.894 4.340 -0.000 0.000 0.259 45 Q C -1.370 174.670 176.000 0.066 0.000 0.951 45 Q CA -0.332 55.486 55.803 0.024 0.000 0.909 45 Q CB 1.498 30.247 28.738 0.018 0.000 1.236 45 Q HN 0.430 nan 8.270 nan 0.000 0.444 46 L N 2.477 123.761 121.223 0.101 0.000 2.360 46 L HA 0.737 5.077 4.340 -0.000 0.000 0.271 46 L C -0.247 176.735 176.870 0.187 0.000 1.057 46 L CA 0.145 55.072 54.840 0.145 0.000 0.803 46 L CB 1.824 43.969 42.059 0.142 0.000 1.207 46 L HN 0.914 nan 8.230 nan 0.000 0.445 47 S N 0.400 116.233 115.700 0.222 0.000 2.596 47 S HA 0.982 5.452 4.470 -0.000 0.000 0.270 47 S C -1.153 173.588 174.600 0.235 0.000 1.155 47 S CA -0.594 57.733 58.200 0.212 0.000 0.827 47 S CB 1.865 65.181 63.200 0.195 0.000 1.130 47 S HN 0.859 nan 8.310 nan 0.000 0.467 48 A N 0.124 123.049 122.820 0.175 0.000 2.486 48 A HA 0.776 5.096 4.320 -0.000 0.000 0.300 48 A C -0.015 177.648 177.584 0.132 0.000 1.048 48 A CA -0.655 51.477 52.037 0.158 0.000 0.696 48 A CB 1.501 20.543 19.000 0.071 0.000 1.278 48 A HN 0.897 nan 8.150 nan 0.000 0.405 49 E N 0.233 120.528 120.200 0.158 0.000 2.307 49 E HA 0.120 4.470 4.350 -0.000 0.000 0.195 49 E C 0.428 177.061 176.600 0.054 0.000 0.975 49 E CA 0.982 57.447 56.400 0.108 0.000 0.878 49 E CB 0.358 30.146 29.700 0.147 0.000 0.845 49 E HN 0.795 nan 8.360 nan 0.000 0.488 50 S N -1.225 114.499 115.700 0.040 0.000 2.596 50 S HA 0.345 4.814 4.470 -0.000 0.000 0.270 50 S C -0.410 174.190 174.600 0.000 0.000 1.155 50 S CA -1.074 57.132 58.200 0.010 0.000 0.827 50 S CB 1.560 64.760 63.200 0.001 0.000 1.130 50 S HN -0.125 nan 8.310 nan 0.000 0.467 51 V N 2.073 121.982 119.914 -0.008 0.000 2.584 51 V HA 0.375 4.494 4.120 -0.000 0.000 0.303 51 V C 1.833 177.921 176.094 -0.010 0.000 1.035 51 V CA 1.737 64.030 62.300 -0.012 0.000 1.172 51 V CB -0.290 31.525 31.823 -0.013 0.000 0.896 51 V HN 1.950 nan 8.190 nan 0.000 0.486 52 G N 3.889 112.687 108.800 -0.004 0.000 2.189 52 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.267 52 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.267 52 G C 0.018 174.919 174.900 0.002 0.000 0.975 52 G CA 0.455 45.555 45.100 0.000 0.000 0.644 52 G HN 0.789 nan 8.290 nan 0.000 0.537 53 E N -0.107 120.090 120.200 -0.005 0.000 2.191 53 E HA 0.548 4.898 4.350 -0.000 0.000 0.263 53 E C -0.007 176.580 176.600 -0.021 0.000 0.881 53 E CA -0.642 55.739 56.400 -0.033 0.000 0.757 53 E CB 2.633 32.280 29.700 -0.089 0.000 1.147 53 E HN 0.685 nan 8.360 nan 0.000 0.414 54 V N 0.056 119.975 119.914 0.008 0.000 2.919 54 V HA 0.579 4.699 4.120 -0.000 0.000 0.316 54 V C -1.045 175.020 176.094 -0.048 0.000 1.077 54 V CA -0.915 61.423 62.300 0.063 0.000 0.977 54 V CB 0.905 32.839 31.823 0.185 0.000 1.039 54 V HN 0.550 nan 8.190 nan 0.000 0.441 55 Y N 1.704 122.091 120.300 0.145 0.000 2.387 55 Y HA 0.717 5.267 4.550 -0.000 0.000 0.336 55 Y C 0.191 176.199 175.900 0.181 0.000 1.067 55 Y CA -0.730 57.478 58.100 0.179 0.000 1.114 55 Y CB 1.951 40.502 38.460 0.152 0.000 1.208 55 Y HN 0.524 nan 8.280 nan 0.000 0.458 56 I N 4.055 124.811 120.570 0.310 0.000 2.390 56 I HA 0.303 4.473 4.170 -0.000 0.000 0.283 56 I C -0.545 175.639 176.117 0.112 0.000 1.016 56 I CA -0.608 60.752 61.300 0.100 0.000 1.151 56 I CB 1.047 38.958 38.000 -0.150 0.000 1.293 56 I HN 0.463 nan 8.210 nan 0.000 0.458 57 K N 4.513 124.939 120.400 0.045 0.000 2.259 57 K HA 0.424 4.744 4.320 -0.000 0.000 0.252 57 K C -0.403 176.113 176.600 -0.139 0.000 0.936 57 K CA -0.453 55.740 56.287 -0.156 0.000 0.810 57 K CB 2.023 34.287 32.500 -0.393 0.000 1.143 57 K HN 0.469 nan 8.250 nan 0.000 0.427 58 S N 2.073 117.678 115.700 -0.158 0.000 2.455 58 S HA 0.010 4.479 4.470 -0.000 0.000 0.278 58 S C 1.249 175.791 174.600 -0.096 0.000 1.216 58 S CA -0.147 57.999 58.200 -0.090 0.000 1.055 58 S CB 0.558 63.735 63.200 -0.039 0.000 0.939 58 S HN 0.740 nan 8.310 nan 0.000 0.494 59 T N 2.280 116.791 114.554 -0.071 0.000 2.915 59 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 59 T C 1.441 176.109 174.700 -0.054 0.000 1.071 59 T CA 1.294 63.354 62.100 -0.066 0.000 1.132 59 T CB -0.338 68.496 68.868 -0.056 0.000 0.878 59 T HN 0.636 nan 8.240 nan 0.000 0.479 60 E N 2.121 122.297 120.200 -0.041 0.000 2.047 60 E HA -0.075 4.274 4.350 -0.000 0.000 0.191 60 E C 2.072 178.683 176.600 0.018 0.000 0.987 60 E CA 1.821 58.202 56.400 -0.032 0.000 0.799 60 E CB -0.353 29.292 29.700 -0.092 0.000 0.752 60 E HN 0.763 nan 8.360 nan 0.000 0.449 61 T N -4.205 110.374 114.554 0.042 0.000 3.132 61 T HA 0.388 4.738 4.350 -0.000 0.000 0.274 61 T C 1.295 175.980 174.700 -0.025 0.000 1.011 61 T CA 0.311 62.430 62.100 0.032 0.000 0.899 61 T CB 0.435 69.342 68.868 0.064 0.000 1.089 61 T HN 0.294 nan 8.240 nan 0.000 0.543 62 G N 1.909 110.661 108.800 -0.080 0.000 2.186 62 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.266 62 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.266 62 G C -0.123 174.630 174.900 -0.245 0.000 0.982 62 G CA 0.572 45.579 45.100 -0.156 0.000 0.670 62 G HN 0.761 nan 8.290 nan 0.000 0.533 63 Q N -0.768 118.930 119.800 -0.171 0.000 2.259 63 Q HA 0.650 4.990 4.340 -0.000 0.000 0.246 63 Q C -0.484 175.376 176.000 -0.233 0.000 0.920 63 Q CA -0.628 55.101 55.803 -0.122 0.000 0.895 63 Q CB 0.998 29.733 28.738 -0.005 0.000 1.220 63 Q HN 0.419 nan 8.270 nan 0.000 0.439 64 Y N 0.433 120.748 120.300 0.026 0.000 2.376 64 Y HA 0.332 4.882 4.550 -0.000 0.000 0.325 64 Y C -0.130 175.763 175.900 -0.012 0.000 1.199 64 Y CA -1.041 57.082 58.100 0.038 0.000 1.206 64 Y CB 0.872 39.387 38.460 0.092 0.000 1.229 64 Y HN 0.504 nan 8.280 nan 0.000 0.480 65 L N 2.363 123.678 121.223 0.154 0.000 2.371 65 L HA 0.710 5.049 4.340 -0.000 0.000 0.272 65 L C -0.265 176.678 176.870 0.122 0.000 1.124 65 L CA 0.199 55.045 54.840 0.010 0.000 0.816 65 L CB 0.224 42.187 42.059 -0.159 0.000 1.129 65 L HN 0.780 nan 8.230 nan 0.000 0.448 69 T N -3.091 111.670 114.554 0.345 0.000 3.025 69 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 69 T C 0.330 175.182 174.700 0.253 0.000 1.126 69 T CA 1.293 63.557 62.100 0.273 0.000 1.105 69 T CB -0.379 68.603 68.868 0.190 0.000 0.884 69 T HN 0.418 nan 8.240 nan 0.000 0.522 70 D N 0.924 121.413 120.400 0.149 0.000 2.363 70 D HA 0.282 4.922 4.640 -0.000 0.000 0.214 70 D C 1.512 177.658 176.300 -0.256 0.000 1.093 70 D CA 0.514 54.508 54.000 -0.011 0.000 0.837 70 D CB 0.087 40.878 40.800 -0.016 0.000 0.948 70 D HN 0.579 nan 8.370 nan 0.000 0.507 71 G N 1.296 109.975 108.800 -0.202 0.000 2.137 71 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.237 71 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.237 71 G C 0.045 174.898 174.900 -0.078 0.000 1.002 71 G CA -0.245 44.620 45.100 -0.393 0.000 0.702 71 G HN 0.325 nan 8.290 nan 0.000 0.515 72 L N 0.378 121.643 121.223 0.070 0.000 2.289 72 L HA 0.554 4.893 4.340 -0.000 0.000 0.285 72 L C 0.992 178.011 176.870 0.248 0.000 1.049 72 L CA -0.958 53.951 54.840 0.114 0.000 0.804 72 L CB 1.242 43.353 42.059 0.088 0.000 1.195 72 L HN 0.072 nan 8.230 nan 0.000 0.428 73 L N 4.841 126.173 121.223 0.181 0.000 2.319 73 L HA 0.308 4.647 4.340 -0.000 0.000 0.280 73 L C -0.672 176.333 176.870 0.226 0.000 1.099 73 L CA -0.203 54.736 54.840 0.166 0.000 0.828 73 L CB 0.245 42.347 42.059 0.071 0.000 1.150 73 L HN 0.521 nan 8.230 nan 0.000 0.442 74 Y N 0.842 121.197 120.300 0.093 0.000 2.615 74 Y HA 0.770 5.320 4.550 -0.000 0.000 0.341 74 Y C -0.029 175.922 175.900 0.084 0.000 1.089 74 Y CA -1.424 56.719 58.100 0.071 0.000 1.049 74 Y CB 1.303 39.805 38.460 0.070 0.000 1.296 74 Y HN 0.442 nan 8.280 nan 0.000 0.470 75 G N 1.122 109.998 108.800 0.127 0.000 2.320 75 G HA2 0.422 4.382 3.960 -0.000 0.000 0.300 75 G HA3 0.422 4.382 3.960 -0.000 0.000 0.300 75 G C -0.931 174.072 174.900 0.172 0.000 1.126 75 G CA -0.419 44.713 45.100 0.053 0.000 0.896 75 G HN 0.751 nan 8.290 nan 0.000 0.436 76 S N 1.524 117.296 115.700 0.120 0.000 2.565 76 S HA 0.272 4.741 4.470 -0.000 0.000 0.290 76 S C 0.995 175.747 174.600 0.253 0.000 1.150 76 S CA -0.684 57.674 58.200 0.263 0.000 1.058 76 S CB 1.640 64.994 63.200 0.256 0.000 1.032 76 S HN 0.505 nan 8.310 nan 0.000 0.510 77 Q N 1.537 121.469 119.800 0.219 0.000 2.378 77 Q HA 0.089 4.429 4.340 -0.000 0.000 0.205 77 Q C 0.630 176.770 176.000 0.234 0.000 0.954 77 Q CA 0.725 56.640 55.803 0.187 0.000 0.901 77 Q CB 0.007 28.819 28.738 0.123 0.000 0.981 77 Q HN 0.887 nan 8.270 nan 0.000 0.483 78 T N -1.498 113.179 114.554 0.205 0.000 2.900 78 T HA 0.480 4.830 4.350 -0.000 0.000 0.295 78 T C -2.909 171.757 174.700 -0.056 0.000 1.044 78 T CA -2.303 59.855 62.100 0.096 0.000 0.995 78 T CB 2.612 71.505 68.868 0.042 0.000 1.072 78 T HN -0.208 nan 8.240 nan 0.000 0.473 79 P HA 0.217 nan 4.420 nan 0.000 0.268 79 P C -0.416 176.788 177.300 -0.160 0.000 1.541 79 P CA -0.264 62.500 63.100 -0.561 0.000 1.093 79 P CB -0.224 30.806 31.700 -1.117 0.000 1.551 80 N N 1.894 120.585 118.700 -0.015 0.000 2.725 80 N HA 0.127 4.867 4.740 -0.000 0.000 0.312 80 N C 0.948 176.474 175.510 0.027 0.000 1.295 80 N CA -0.737 52.323 53.050 0.017 0.000 0.914 80 N CB 1.076 39.583 38.487 0.033 0.000 1.177 80 N HN 0.189 nan 8.380 nan 0.000 0.601 81 E N -0.236 119.954 120.200 -0.017 0.000 2.267 81 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 81 E C 0.701 177.208 176.600 -0.156 0.000 0.998 81 E CA 1.360 57.710 56.400 -0.085 0.000 0.830 81 E CB -0.323 29.321 29.700 -0.094 0.000 0.751 81 E HN 0.608 nan 8.360 nan 0.000 0.491 82 E N -0.285 119.859 120.200 -0.093 0.000 2.502 82 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 82 E C 1.005 177.486 176.600 -0.197 0.000 1.062 82 E CA 0.171 56.499 56.400 -0.119 0.000 0.867 82 E CB 0.193 29.946 29.700 0.088 0.000 0.888 82 E HN 0.338 nan 8.360 nan 0.000 0.510 83 C N 0.695 119.908 119.300 -0.144 0.000 2.799 83 C HA 0.197 4.656 4.460 -0.000 0.000 0.267 83 C C 0.629 175.459 174.990 -0.267 0.000 1.257 83 C CA -0.556 58.445 59.018 -0.029 0.000 1.702 83 C CB -0.672 27.161 27.740 0.154 0.000 1.934 83 C HN 0.245 nan 8.230 nan 0.000 0.594 84 L N 1.469 122.345 121.223 -0.580 0.000 2.261 84 L HA 0.483 4.823 4.340 -0.000 0.000 0.289 84 L C -0.856 175.567 176.870 -0.746 0.000 1.059 84 L CA 0.218 54.645 54.840 -0.687 0.000 0.816 84 L CB -0.217 41.508 42.059 -0.557 0.000 1.191 84 L HN 0.071 nan 8.230 nan 0.000 0.431 85 F N 4.839 124.672 119.950 -0.195 0.000 2.443 85 F HA 0.459 4.986 4.527 -0.000 0.000 0.335 85 F C -0.081 175.704 175.800 -0.024 0.000 1.104 85 F CA -0.695 57.274 58.000 -0.052 0.000 1.013 85 F CB 1.261 40.297 39.000 0.060 0.000 1.136 85 F HN 0.166 nan 8.300 nan 0.000 0.470 86 L N 2.972 124.252 121.223 0.096 0.000 2.315 86 L HA 0.237 4.577 4.340 -0.000 0.000 0.283 86 L C 0.232 177.126 176.870 0.040 0.000 1.089 86 L CA -0.070 54.787 54.840 0.028 0.000 0.833 86 L CB 0.554 42.592 42.059 -0.034 0.000 1.170 86 L HN 0.625 nan 8.230 nan 0.000 0.442 87 E N 4.997 125.203 120.200 0.010 0.000 2.130 87 E HA 0.278 4.627 4.350 -0.000 0.000 0.284 87 E C -0.675 175.853 176.600 -0.120 0.000 1.018 87 E CA -0.612 55.697 56.400 -0.151 0.000 0.817 87 E CB 0.760 30.446 29.700 -0.023 0.000 1.078 87 E HN 0.461 nan 8.360 nan 0.000 0.396 88 R N 3.824 124.233 120.500 -0.152 0.000 2.514 88 R HA 0.369 4.708 4.340 -0.000 0.000 0.301 88 R C -1.104 175.188 176.300 -0.013 0.000 0.962 88 R CA -0.938 55.146 56.100 -0.027 0.000 0.882 88 R CB 1.053 31.392 30.300 0.066 0.000 1.143 88 R HN 0.396 nan 8.270 nan 0.000 0.452 89 L N 4.039 125.275 121.223 0.023 0.000 2.262 89 L HA 0.219 4.558 4.340 -0.000 0.000 0.288 89 L C -0.226 176.675 176.870 0.052 0.000 1.035 89 L CA -0.044 54.826 54.840 0.050 0.000 0.820 89 L CB 1.262 43.354 42.059 0.055 0.000 1.204 89 L HN 0.404 nan 8.230 nan 0.000 0.424 90 E N 3.230 123.473 120.200 0.073 0.000 2.194 90 E HA 0.067 4.417 4.350 -0.000 0.000 0.284 90 E C 0.711 177.279 176.600 -0.053 0.000 1.035 90 E CA -0.301 56.118 56.400 0.031 0.000 0.836 90 E CB 0.829 30.573 29.700 0.072 0.000 1.070 90 E HN 0.529 nan 8.360 nan 0.000 0.401 91 E N 2.331 122.450 120.200 -0.135 0.000 2.444 91 E HA -0.320 4.030 4.350 -0.000 0.000 0.205 91 E C 1.148 177.184 176.600 -0.939 0.000 1.054 91 E CA 1.364 57.549 56.400 -0.358 0.000 0.873 91 E CB -0.353 29.225 29.700 -0.203 0.000 0.793 91 E HN 0.508 nan 8.360 nan 0.000 0.549 92 N N 1.182 119.608 118.700 -0.457 0.000 2.512 92 N HA -0.224 4.516 4.740 -0.000 0.000 0.183 92 N C -0.394 175.101 175.510 -0.024 0.000 1.073 92 N CA 1.255 54.202 53.050 -0.172 0.000 0.911 92 N CB -0.318 38.189 38.487 0.033 0.000 0.964 92 N HN 0.514 nan 8.380 nan 0.000 0.447 93 H N -2.963 116.133 119.070 0.043 0.000 2.969 93 H HA -0.162 4.394 4.556 -0.000 0.000 0.269 93 H C -1.097 174.159 175.328 -0.120 0.000 1.230 93 H CA 0.808 56.825 56.048 -0.050 0.000 1.123 93 H CB -2.288 27.406 29.762 -0.113 0.000 1.289 93 H HN 0.291 nan 8.280 nan 0.000 0.364 94 Y N 0.100 120.481 120.300 0.134 0.000 2.487 94 Y HA 0.457 5.007 4.550 -0.000 0.000 0.337 94 Y C 0.680 176.664 175.900 0.140 0.000 1.076 94 Y CA -1.053 57.137 58.100 0.150 0.000 1.115 94 Y CB 1.139 39.675 38.460 0.126 0.000 1.235 94 Y HN 0.100 nan 8.280 nan 0.000 0.468 95 N N 0.395 119.315 118.700 0.366 0.000 2.466 95 N HA 0.496 5.235 4.740 -0.000 0.000 0.294 95 N C -0.823 174.828 175.510 0.235 0.000 1.129 95 N CA -0.507 52.661 53.050 0.198 0.000 0.931 95 N CB 1.619 40.187 38.487 0.134 0.000 1.193 95 N HN 0.653 nan 8.380 nan 0.000 0.500 96 T N -1.846 112.726 114.554 0.031 0.000 2.900 96 T HA 0.597 4.947 4.350 -0.000 0.000 0.295 96 T C -1.238 173.347 174.700 -0.193 0.000 1.044 96 T CA -0.634 61.572 62.100 0.176 0.000 0.995 96 T CB 0.747 69.857 68.868 0.404 0.000 1.072 96 T HN 0.291 nan 8.240 nan 0.000 0.473 97 Y N 1.729 122.173 120.300 0.240 0.000 2.332 97 Y HA 0.536 5.086 4.550 -0.000 0.000 0.326 97 Y C -0.123 175.880 175.900 0.171 0.000 0.978 97 Y CA -1.328 56.848 58.100 0.127 0.000 1.205 97 Y CB 1.281 39.680 38.460 -0.101 0.000 1.131 97 Y HN 0.519 nan 8.280 nan 0.000 0.462 98 I N 2.725 123.400 120.570 0.175 0.000 2.336 98 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 98 I C 0.512 176.691 176.117 0.104 0.000 0.991 98 I CA -0.446 60.834 61.300 -0.032 0.000 1.227 98 I CB 1.717 39.544 38.000 -0.290 0.000 1.366 98 I HN 0.558 nan 8.210 nan 0.000 0.466 99 S N 6.233 122.000 115.700 0.112 0.000 2.546 99 S HA -0.024 4.446 4.470 -0.000 0.000 0.290 99 S C 1.212 175.639 174.600 -0.288 0.000 1.290 99 S CA 0.118 58.204 58.200 -0.190 0.000 1.069 99 S CB 0.467 63.677 63.200 0.017 0.000 0.846 99 S HN 0.730 nan 8.310 nan 0.000 0.495 100 K N 3.816 123.965 120.400 -0.418 0.000 2.103 100 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 100 K C 2.109 178.497 176.600 -0.352 0.000 1.052 100 K CA 1.192 57.284 56.287 -0.324 0.000 0.945 100 K CB -0.194 32.119 32.500 -0.312 0.000 0.722 100 K HN 0.783 nan 8.250 nan 0.000 0.443 101 K N -0.104 120.011 120.400 -0.474 0.000 2.063 101 K HA -0.150 4.169 4.320 -0.000 0.000 0.208 101 K C 0.409 176.586 176.600 -0.706 0.000 1.048 101 K CA 1.328 57.251 56.287 -0.608 0.000 0.928 101 K CB 0.053 32.067 32.500 -0.809 0.000 0.713 101 K HN 0.271 nan 8.250 nan 0.000 0.442 102 H N -0.957 117.904 119.070 -0.348 0.000 2.505 102 H HA 0.284 4.840 4.556 -0.000 0.000 0.260 102 H C 0.556 175.608 175.328 -0.461 0.000 1.232 102 H CA 0.231 55.949 56.048 -0.550 0.000 0.991 102 H CB 0.896 30.051 29.762 -1.011 0.000 1.729 102 H HN 0.254 nan 8.280 nan 0.000 0.561 103 A N 1.339 124.009 122.820 -0.251 0.000 1.968 103 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 103 A C 2.291 179.770 177.584 -0.175 0.000 1.169 103 A CA 1.060 52.975 52.037 -0.204 0.000 0.638 103 A CB 0.066 18.962 19.000 -0.173 0.000 0.812 103 A HN 0.453 nan 8.150 nan 0.000 0.446 104 E N 1.157 121.256 120.200 -0.169 0.000 2.130 104 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 104 E C 1.105 177.639 176.600 -0.109 0.000 0.998 104 E CA 1.699 58.026 56.400 -0.122 0.000 0.806 104 E CB -0.474 29.155 29.700 -0.119 0.000 0.738 104 E HN 0.650 nan 8.360 nan 0.000 0.459 105 K N 0.346 120.629 120.400 -0.195 0.000 2.417 105 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 105 K C 0.007 176.628 176.600 0.035 0.000 1.023 105 K CA -0.040 56.177 56.287 -0.117 0.000 1.122 105 K CB 0.123 32.422 32.500 -0.334 0.000 0.850 105 K HN 0.006 nan 8.250 nan 0.000 0.521 106 N N 0.734 119.402 118.700 -0.055 0.000 2.740 106 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 106 N C -1.551 174.004 175.510 0.076 0.000 1.062 106 N CA 0.721 53.728 53.050 -0.072 0.000 0.704 106 N CB -0.733 37.816 38.487 0.104 0.000 0.968 106 N HN 0.247 nan 8.380 nan 0.000 0.547 107 W N 0.830 122.051 121.300 -0.132 0.000 2.437 107 W HA 0.391 5.051 4.660 -0.000 0.000 0.312 107 W C 0.591 177.081 176.519 -0.048 0.000 1.242 107 W CA -0.392 56.949 57.345 -0.007 0.000 1.340 107 W CB -0.679 28.820 29.460 0.066 0.000 1.327 107 W HN -0.009 nan 8.180 nan 0.000 0.476 108 F N 1.647 121.741 119.950 0.239 0.000 2.399 108 F HA 0.347 4.874 4.527 -0.000 0.000 0.334 108 F C 0.622 176.529 175.800 0.178 0.000 1.097 108 F CA -1.030 57.075 58.000 0.175 0.000 1.076 108 F CB 0.712 39.752 39.000 0.067 0.000 1.162 108 F HN -0.239 nan 8.300 nan 0.000 0.495 109 V N 2.434 122.576 119.914 0.380 0.000 2.572 109 V HA 0.514 4.634 4.120 -0.000 0.000 0.291 109 V C 0.472 176.777 176.094 0.351 0.000 1.039 109 V CA 0.179 62.602 62.300 0.205 0.000 1.055 109 V CB 0.376 32.139 31.823 -0.101 0.000 0.969 109 V HN 0.898 nan 8.190 nan 0.000 0.482 110 G N 4.651 113.612 108.800 0.269 0.000 2.718 110 G HA2 0.674 4.634 3.960 -0.000 0.000 0.295 110 G HA3 0.674 4.634 3.960 -0.000 0.000 0.295 110 G C -1.701 173.283 174.900 0.141 0.000 1.421 110 G CA -0.715 44.527 45.100 0.236 0.000 0.902 110 G HN 0.563 nan 8.290 nan 0.000 0.501 111 L N 1.223 122.471 121.223 0.041 0.000 2.381 111 L HA 0.448 4.787 4.340 -0.000 0.000 0.274 111 L C 0.195 176.999 176.870 -0.110 0.000 0.988 111 L CA -0.926 53.891 54.840 -0.039 0.000 0.824 111 L CB 2.347 44.380 42.059 -0.044 0.000 1.263 111 L HN 0.461 nan 8.230 nan 0.000 0.410 112 K N 1.553 121.887 120.400 -0.110 0.000 2.187 112 K HA 0.144 4.464 4.320 -0.000 0.000 0.247 112 K C 0.804 177.346 176.600 -0.098 0.000 1.019 112 K CA -0.296 55.929 56.287 -0.104 0.000 0.893 112 K CB 0.837 33.284 32.500 -0.088 0.000 1.025 112 K HN 0.399 nan 8.250 nan 0.000 0.500 113 K N 1.036 121.400 120.400 -0.060 0.000 2.281 113 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 113 K C 1.235 177.867 176.600 0.052 0.000 1.046 113 K CA 1.510 57.795 56.287 -0.003 0.000 0.938 113 K CB -0.177 32.310 32.500 -0.022 0.000 0.737 113 K HN 0.518 nan 8.250 nan 0.000 0.458 114 N N -0.331 118.351 118.700 -0.030 0.000 2.412 114 N HA -0.019 4.720 4.740 -0.000 0.000 0.184 114 N C 1.033 176.441 175.510 -0.170 0.000 1.101 114 N CA 1.028 54.056 53.050 -0.036 0.000 0.881 114 N CB 0.450 38.911 38.487 -0.044 0.000 0.969 114 N HN 0.205 nan 8.380 nan 0.000 0.459 115 G N -0.519 108.000 108.800 -0.469 0.000 2.175 115 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 115 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 115 G C -0.037 174.632 174.900 -0.384 0.000 0.982 115 G CA 0.381 44.933 45.100 -0.914 0.000 0.641 115 G HN 0.842 nan 8.290 nan 0.000 0.527 116 S N -0.742 114.825 115.700 -0.221 0.000 2.617 116 S HA 0.627 5.097 4.470 -0.000 0.000 0.283 116 S C 0.898 175.437 174.600 -0.102 0.000 1.189 116 S CA -0.184 57.941 58.200 -0.125 0.000 1.036 116 S CB 1.919 65.070 63.200 -0.081 0.000 1.014 116 S HN 1.619 nan 8.310 nan 0.000 0.522 117 C N 2.650 121.914 119.300 -0.060 0.000 2.703 117 C HA 0.364 4.824 4.460 -0.000 0.000 0.411 117 C C 0.409 175.380 174.990 -0.032 0.000 1.290 117 C CA -0.317 58.683 59.018 -0.030 0.000 2.054 117 C CB -0.639 27.096 27.740 -0.008 0.000 2.732 117 C HN 0.896 nan 8.230 nan 0.000 0.650 118 K N 3.217 123.608 120.400 -0.016 0.000 2.110 118 K HA 0.428 4.747 4.320 -0.000 0.000 0.263 118 K C -0.179 176.401 176.600 -0.033 0.000 0.975 118 K CA -0.330 55.939 56.287 -0.030 0.000 0.895 118 K CB 1.131 33.615 32.500 -0.026 0.000 1.060 118 K HN 0.756 nan 8.250 nan 0.000 0.448 119 R N 0.271 120.723 120.500 -0.080 0.000 2.428 119 R HA 0.173 4.513 4.340 -0.000 0.000 0.294 119 R C 1.395 177.555 176.300 -0.233 0.000 1.000 119 R CA -0.351 55.662 56.100 -0.146 0.000 0.960 119 R CB 1.022 31.215 30.300 -0.179 0.000 1.076 119 R HN 0.871 nan 8.270 nan 0.000 0.475 120 G N 3.555 112.131 108.800 -0.373 0.000 2.719 120 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 120 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 120 G C -0.929 173.551 174.900 -0.701 0.000 1.234 120 G CA 0.805 45.549 45.100 -0.593 0.000 0.788 120 G HN 0.495 nan 8.290 nan 0.000 0.619 121 P HA -0.163 nan 4.420 nan 0.000 0.218 121 P C 1.457 178.664 177.300 -0.155 0.000 1.154 121 P CA 1.420 64.247 63.100 -0.456 0.000 0.872 121 P CB -0.121 31.348 31.700 -0.386 0.000 0.790 122 R N -0.383 120.031 120.500 -0.145 0.000 2.313 122 R HA 0.103 4.443 4.340 -0.000 0.000 0.199 122 R C 1.162 177.455 176.300 -0.012 0.000 0.958 122 R CA 0.457 56.528 56.100 -0.048 0.000 1.047 122 R CB -1.707 28.553 30.300 -0.066 0.000 0.955 122 R HN 0.350 nan 8.270 nan 0.000 0.481 123 T N -0.813 113.748 114.554 0.011 0.000 2.952 123 T HA 0.603 4.952 4.350 -0.000 0.000 0.286 123 T C -0.223 174.547 174.700 0.117 0.000 1.024 123 T CA -0.683 61.413 62.100 -0.007 0.000 1.029 123 T CB 1.784 70.710 68.868 0.095 0.000 1.094 123 T HN 0.535 nan 8.240 nan 0.000 0.515 124 H N -1.973 117.079 119.070 -0.030 0.000 2.917 124 H HA 0.395 4.951 4.556 -0.000 0.000 0.299 124 H C -0.587 174.584 175.328 -0.261 0.000 1.418 124 H CA -0.986 55.056 56.048 -0.011 0.000 1.138 124 H CB -0.154 29.643 29.762 0.058 0.000 1.830 124 H HN 0.327 nan 8.280 nan 0.000 0.514 125 Y N 1.000 121.337 120.300 0.061 0.000 2.352 125 Y HA 0.094 4.644 4.550 -0.000 0.000 0.292 125 Y C 2.409 178.272 175.900 -0.062 0.000 1.136 125 Y CA 2.120 60.151 58.100 -0.115 0.000 1.227 125 Y CB -0.268 38.233 38.460 0.067 0.000 0.991 125 Y HN 0.935 nan 8.280 nan 0.000 0.545 126 G N -0.180 108.845 108.800 0.376 0.000 3.234 126 G HA2 0.076 4.036 3.960 -0.000 0.000 0.221 126 G HA3 0.076 4.036 3.960 -0.000 0.000 0.221 126 G C 0.066 174.967 174.900 0.002 0.000 1.229 126 G CA -0.170 45.058 45.100 0.213 0.000 0.909 126 G HN 0.293 nan 8.290 nan 0.000 0.510 127 Q N -0.819 118.844 119.800 -0.229 0.000 2.377 127 Q HA 0.372 4.711 4.340 -0.000 0.000 0.271 127 Q C 0.384 176.232 176.000 -0.254 0.000 1.077 127 Q CA -0.752 54.883 55.803 -0.281 0.000 0.820 127 Q CB 2.269 30.741 28.738 -0.444 0.000 1.347 127 Q HN 0.039 nan 8.270 nan 0.000 0.444 128 K N 0.654 120.916 120.400 -0.230 0.000 2.366 128 K HA -0.024 4.296 4.320 -0.000 0.000 0.198 128 K C 1.591 178.004 176.600 -0.311 0.000 1.044 128 K CA 0.883 57.006 56.287 -0.273 0.000 0.973 128 K CB 0.059 32.421 32.500 -0.229 0.000 0.767 128 K HN 0.666 nan 8.250 nan 0.000 0.475 129 A N 1.939 124.597 122.820 -0.271 0.000 2.019 129 A HA -0.128 4.191 4.320 -0.000 0.000 0.219 129 A C 2.018 179.451 177.584 -0.252 0.000 1.164 129 A CA 1.182 53.067 52.037 -0.253 0.000 0.644 129 A CB -0.671 18.218 19.000 -0.185 0.000 0.805 129 A HN 0.480 nan 8.150 nan 0.000 0.449 130 I N -3.202 117.232 120.570 -0.227 0.000 3.793 130 I HA 0.300 4.470 4.170 -0.000 0.000 0.315 130 I C -0.303 175.818 176.117 0.007 0.000 1.275 130 I CA -0.134 61.140 61.300 -0.043 0.000 1.214 130 I CB -0.078 37.752 38.000 -0.283 0.000 1.018 130 I HN -0.011 nan 8.210 nan 0.000 0.439 131 L N 2.080 123.133 121.223 -0.283 0.000 2.257 131 L HA 0.480 4.819 4.340 -0.000 0.000 0.290 131 L C -0.963 175.726 176.870 -0.301 0.000 1.044 131 L CA -0.240 54.456 54.840 -0.240 0.000 0.810 131 L CB 0.585 42.277 42.059 -0.612 0.000 1.193 131 L HN 0.019 nan 8.230 nan 0.000 0.425 132 F N 3.561 123.679 119.950 0.280 0.000 2.538 132 F HA 0.597 5.124 4.527 -0.000 0.000 0.325 132 F C -0.284 175.801 175.800 0.476 0.000 1.066 132 F CA -0.826 57.392 58.000 0.364 0.000 0.946 132 F CB 2.045 41.258 39.000 0.356 0.000 1.199 132 F HN 0.187 nan 8.300 nan 0.000 0.473 133 L N 4.438 126.028 121.223 0.611 0.000 2.404 133 L HA 0.574 4.914 4.340 -0.000 0.000 0.272 133 L C -2.636 174.454 176.870 0.366 0.000 0.980 133 L CA -2.323 52.760 54.840 0.406 0.000 0.836 133 L CB 1.734 43.990 42.059 0.328 0.000 1.238 133 L HN 0.217 nan 8.230 nan 0.000 0.408 134 P HA 0.300 nan 4.420 nan 0.000 0.271 134 P C -1.142 176.252 177.300 0.156 0.000 1.220 134 P CA 0.139 63.372 63.100 0.221 0.000 0.768 134 P CB 0.537 32.350 31.700 0.189 0.000 0.848 135 L N 5.084 126.398 121.223 0.151 0.000 2.409 135 L HA 0.562 4.902 4.340 -0.000 0.000 0.262 135 L C -2.304 174.591 176.870 0.041 0.000 0.992 135 L CA -2.690 52.204 54.840 0.090 0.000 0.817 135 L CB 2.847 44.984 42.059 0.130 0.000 1.350 135 L HN 0.176 nan 8.230 nan 0.000 0.411 136 P HA 0.076 nan 4.420 nan 0.000 0.274 136 P C 0.771 178.037 177.300 -0.056 0.000 1.246 136 P CA -0.346 62.741 63.100 -0.022 0.000 0.795 136 P CB 1.348 33.033 31.700 -0.024 0.000 1.006 137 V N 0.103 119.975 119.914 -0.070 0.000 2.295 137 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 137 V C 1.758 177.789 176.094 -0.105 0.000 1.049 137 V CA 2.117 64.353 62.300 -0.106 0.000 1.024 137 V CB -0.739 31.029 31.823 -0.090 0.000 0.648 137 V HN 0.614 nan 8.190 nan 0.000 0.447 138 S N -1.198 114.459 115.700 -0.071 0.000 2.702 138 S HA 0.254 4.724 4.470 -0.000 0.000 0.272 138 S C 1.624 176.200 174.600 -0.041 0.000 1.068 138 S CA 0.204 58.370 58.200 -0.057 0.000 0.964 138 S CB 1.311 64.483 63.200 -0.047 0.000 1.307 138 S HN 0.604 nan 8.310 nan 0.000 0.567 139 S N 1.371 117.053 115.700 -0.030 0.000 2.503 139 S HA -0.271 4.199 4.470 -0.000 0.000 0.275 139 S C 0.293 174.879 174.600 -0.023 0.000 1.133 139 S CA 2.066 60.253 58.200 -0.023 0.000 1.060 139 S CB -1.129 62.059 63.200 -0.021 0.000 0.868 139 S HN 0.760 nan 8.310 nan 0.000 0.478 140 D N 0.000 120.385 120.400 -0.026 0.000 6.856 140 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 140 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 140 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 140 D HN 0.000 nan 8.370 nan 0.000 0.683