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 2r7z_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 3 N N 1.491 120.194 118.700 0.005 0.000 2.671 3 N HA 0.644 5.384 4.740 -0.000 0.000 0.303 3 N C -0.391 175.133 175.510 0.024 0.000 1.277 3 N CA -0.175 52.885 53.050 0.018 0.000 0.933 3 N CB 1.077 39.583 38.487 0.031 0.000 1.190 3 N HN 0.215 nan 8.380 nan 0.000 0.600 4 T N 0.360 114.939 114.554 0.041 0.000 2.923 4 T HA 0.539 4.889 4.350 -0.000 0.000 0.281 4 T C 1.049 175.803 174.700 0.090 0.000 0.995 4 T CA -0.421 61.714 62.100 0.059 0.000 0.985 4 T CB 0.913 69.820 68.868 0.065 0.000 1.114 4 T HN 0.275 nan 8.240 nan 0.000 0.548 5 L N -0.417 120.885 121.223 0.131 0.000 3.515 5 L HA 0.506 4.846 4.340 -0.000 0.000 0.322 5 L C -0.922 176.134 176.870 0.311 0.000 1.225 5 L CA 0.014 54.962 54.840 0.180 0.000 1.104 5 L CB 0.694 42.848 42.059 0.159 0.000 1.506 5 L HN 0.471 nan 8.230 nan 0.000 0.624 6 F N 0.030 120.025 119.950 0.076 0.000 2.690 6 F HA 0.500 5.027 4.527 0.000 0.000 0.311 6 F C -1.942 173.928 175.800 0.117 0.000 1.111 6 F CA -0.820 57.240 58.000 0.101 0.000 1.003 6 F CB 1.728 40.765 39.000 0.061 0.000 1.283 6 F HN -0.261 nan 8.300 nan 0.000 0.442 7 D N 3.630 123.730 120.400 -0.500 0.000 2.970 7 D HA 0.473 5.113 4.640 -0.000 0.000 0.230 7 D C -1.819 174.250 176.300 -0.386 0.000 1.276 7 D CA 0.133 53.978 54.000 -0.258 0.000 0.910 7 D CB 2.387 43.109 40.800 -0.129 0.000 1.590 7 D HN 0.709 nan 8.370 nan 0.000 0.551 8 D N 1.128 121.461 120.400 -0.112 0.000 2.807 8 D HA 0.396 5.036 4.640 -0.000 0.000 0.279 8 D C -1.385 174.930 176.300 0.025 0.000 1.247 8 D CA -0.422 53.486 54.000 -0.154 0.000 0.749 8 D CB 1.162 41.738 40.800 -0.373 0.000 1.264 8 D HN 0.235 nan 8.370 nan 0.000 0.421 9 I N 1.544 122.003 120.570 -0.185 0.000 2.608 9 I HA 0.577 4.747 4.170 -0.000 0.000 0.295 9 I C -0.911 175.119 176.117 -0.147 0.000 1.049 9 I CA -0.662 60.655 61.300 0.028 0.000 1.063 9 I CB 1.336 39.337 38.000 0.000 0.000 1.248 9 I HN 0.226 nan 8.210 nan 0.000 0.424 10 F N 2.244 122.227 119.950 0.054 0.000 2.631 10 F HA 0.539 5.066 4.527 0.000 0.000 0.328 10 F C -0.122 175.704 175.800 0.043 0.000 1.067 10 F CA -0.875 57.154 58.000 0.049 0.000 0.969 10 F CB 1.444 40.476 39.000 0.054 0.000 1.332 10 F HN 0.302 nan 8.300 nan 0.000 0.490 11 Q N 1.150 121.089 119.800 0.232 0.000 2.339 11 Q HA 0.507 4.847 4.340 -0.000 0.000 0.268 11 Q C -1.484 174.587 176.000 0.119 0.000 1.027 11 Q CA -0.674 55.210 55.803 0.136 0.000 0.759 11 Q CB 1.795 30.582 28.738 0.081 0.000 1.244 11 Q HN 0.575 nan 8.270 nan 0.000 0.464 12 V N 3.990 123.961 119.914 0.096 0.000 2.484 12 V HA -0.124 3.996 4.120 -0.000 0.000 0.276 12 V C 1.541 177.665 176.094 0.051 0.000 0.976 12 V CA 1.212 63.552 62.300 0.067 0.000 1.141 12 V CB -0.187 31.666 31.823 0.050 0.000 0.975 12 V HN 0.956 nan 8.190 nan 0.000 0.466 13 S N 2.992 118.722 115.700 0.050 0.000 2.383 13 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 13 S C 0.594 175.211 174.600 0.028 0.000 1.026 13 S CA 0.996 59.219 58.200 0.038 0.000 0.981 13 S CB 0.206 63.428 63.200 0.037 0.000 0.818 13 S HN 0.862 nan 8.310 nan 0.000 0.472 14 E N -1.057 119.159 120.200 0.026 0.000 2.388 14 E HA 0.478 4.828 4.350 -0.000 0.000 0.282 14 E C -2.182 174.430 176.600 0.020 0.000 1.026 14 E CA -0.682 55.730 56.400 0.020 0.000 0.820 14 E CB 1.962 31.672 29.700 0.016 0.000 1.226 14 E HN 0.069 nan 8.360 nan 0.000 0.432 15 V N 2.467 122.392 119.914 0.018 0.000 2.435 15 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 15 V C -0.777 175.330 176.094 0.021 0.000 1.030 15 V CA -0.462 61.851 62.300 0.021 0.000 0.881 15 V CB 1.657 33.491 31.823 0.017 0.000 0.983 15 V HN 0.693 nan 8.190 nan 0.000 0.445 16 D N 5.702 126.119 120.400 0.029 0.000 2.505 16 D HA 0.501 5.141 4.640 -0.000 0.000 0.250 16 D C -2.712 173.611 176.300 0.039 0.000 1.164 16 D CA -1.448 52.567 54.000 0.025 0.000 0.870 16 D CB 2.554 43.364 40.800 0.016 0.000 1.160 16 D HN 0.336 nan 8.370 nan 0.000 0.549 17 P HA 0.301 nan 4.420 nan 0.000 0.231 17 P C -0.040 177.264 177.300 0.007 0.000 1.772 17 P CA -0.533 62.599 63.100 0.054 0.000 1.167 17 P CB 1.014 32.746 31.700 0.054 0.000 1.691 18 G N 3.938 112.700 108.800 -0.062 0.000 2.621 18 G HA2 0.077 4.037 3.960 -0.000 0.000 0.306 18 G HA3 0.077 4.037 3.960 -0.000 0.000 0.306 18 G C 0.697 175.453 174.900 -0.239 0.000 0.893 18 G CA -0.407 44.594 45.100 -0.164 0.000 1.486 18 G HN 0.302 nan 8.290 nan 0.000 0.477 19 R N 0.310 120.759 120.500 -0.086 0.000 3.627 19 R HA -0.195 4.145 4.340 -0.000 0.000 0.281 19 R C -0.850 175.521 176.300 0.118 0.000 1.140 19 R CA 0.922 57.007 56.100 -0.025 0.000 0.761 19 R CB -2.355 27.904 30.300 -0.068 0.000 1.181 19 R HN 0.772 nan 8.270 nan 0.000 0.472 20 Y N 0.286 120.590 120.300 0.007 0.000 2.712 20 Y HA 0.178 4.728 4.550 -0.000 0.000 0.328 20 Y C 1.231 177.136 175.900 0.008 0.000 0.995 20 Y CA -1.032 57.073 58.100 0.009 0.000 1.283 20 Y CB 0.851 39.319 38.460 0.013 0.000 1.092 20 Y HN -0.061 nan 8.280 nan 0.000 0.519 21 N N 1.971 120.760 118.700 0.148 0.000 2.258 21 N HA -0.162 4.578 4.740 -0.000 0.000 0.187 21 N C 0.533 176.065 175.510 0.036 0.000 1.012 21 N CA 1.503 54.595 53.050 0.069 0.000 0.870 21 N CB 0.147 38.660 38.487 0.043 0.000 0.977 21 N HN 0.565 nan 8.380 nan 0.000 0.434 22 K N -0.258 120.148 120.400 0.009 0.000 2.536 22 K HA 0.325 4.645 4.320 -0.000 0.000 0.203 22 K C -0.838 175.751 176.600 -0.018 0.000 1.063 22 K CA -0.005 56.273 56.287 -0.015 0.000 1.063 22 K CB 1.781 34.257 32.500 -0.041 0.000 0.843 22 K HN -0.175 nan 8.250 nan 0.000 0.521 23 V N 0.696 120.616 119.914 0.010 0.000 2.950 23 V HA 0.226 4.346 4.120 -0.000 0.000 0.295 23 V C -1.135 175.040 176.094 0.135 0.000 1.297 23 V CA -0.950 61.373 62.300 0.038 0.000 0.962 23 V CB 2.065 33.858 31.823 -0.049 0.000 1.081 23 V HN 0.180 nan 8.190 nan 0.000 0.432 24 C N 3.195 122.569 119.300 0.124 0.000 2.779 24 C HA 0.733 5.193 4.460 -0.000 0.000 0.314 24 C C 0.058 175.113 174.990 0.108 0.000 1.231 24 C CA -0.836 58.258 59.018 0.127 0.000 1.652 24 C CB 2.126 29.917 27.740 0.085 0.000 2.198 24 C HN 0.974 nan 8.230 nan 0.000 0.483 25 R N 1.577 122.133 120.500 0.094 0.000 2.346 25 R HA 0.782 5.122 4.340 -0.000 0.000 0.311 25 R C -1.339 174.984 176.300 0.039 0.000 0.983 25 R CA -0.235 55.905 56.100 0.066 0.000 0.880 25 R CB 0.546 30.887 30.300 0.068 0.000 1.100 25 R HN 0.760 nan 8.270 nan 0.000 0.453 26 I N 2.823 123.403 120.570 0.017 0.000 2.646 26 I HA 0.297 4.467 4.170 -0.000 0.000 0.299 26 I C -0.593 175.517 176.117 -0.012 0.000 1.036 26 I CA -0.785 60.520 61.300 0.007 0.000 1.074 26 I CB 2.327 40.333 38.000 0.010 0.000 1.258 26 I HN 0.637 nan 8.210 nan 0.000 0.430 27 E N 4.827 125.027 120.200 0.000 0.000 2.244 27 E HA 0.666 5.016 4.350 -0.000 0.000 0.260 27 E C -1.252 175.363 176.600 0.025 0.000 0.884 27 E CA -0.563 55.837 56.400 -0.000 0.000 0.777 27 E CB 2.322 32.027 29.700 0.007 0.000 1.197 27 E HN 0.630 nan 8.360 nan 0.000 0.416 28 A N 1.939 124.783 122.820 0.041 0.000 2.437 28 A HA 0.939 5.259 4.320 -0.000 0.000 0.292 28 A C -1.058 176.644 177.584 0.196 0.000 1.173 28 A CA -0.484 51.622 52.037 0.114 0.000 0.785 28 A CB 1.594 20.681 19.000 0.146 0.000 1.351 28 A HN 0.599 nan 8.150 nan 0.000 0.431 29 A N -0.300 122.651 122.820 0.217 0.000 2.313 29 A HA 0.816 5.136 4.320 -0.000 0.000 0.323 29 A C 0.213 177.894 177.584 0.161 0.000 1.133 29 A CA 0.009 52.160 52.037 0.190 0.000 0.847 29 A CB 0.983 20.035 19.000 0.086 0.000 1.308 29 A HN 1.682 nan 8.150 nan 0.000 0.475 30 S N -0.821 114.863 115.700 -0.026 0.000 2.541 30 S HA 0.468 4.938 4.470 -0.000 0.000 0.283 30 S C -0.019 174.456 174.600 -0.207 0.000 1.196 30 S CA -0.243 57.744 58.200 -0.355 0.000 1.062 30 S CB 0.609 63.609 63.200 -0.334 0.000 1.009 30 S HN 0.602 nan 8.310 nan 0.000 0.502 31 T N 4.925 119.329 114.554 -0.250 0.000 3.389 31 T HA 0.375 4.725 4.350 -0.000 0.000 0.238 31 T C 0.119 174.740 174.700 -0.131 0.000 1.178 31 T CA -0.266 61.752 62.100 -0.137 0.000 1.117 31 T CB -0.433 68.371 68.868 -0.106 0.000 1.177 31 T HN 0.758 nan 8.240 nan 0.000 0.653 32 T N -0.052 114.433 114.554 -0.114 0.000 3.360 32 T HA 0.116 4.466 4.350 -0.000 0.000 0.092 32 T C -0.626 174.049 174.700 -0.042 0.000 0.661 32 T CA -0.679 61.371 62.100 -0.084 0.000 0.607 32 T CB 0.215 69.021 68.868 -0.104 0.000 1.125 32 T HN 0.132 nan 8.240 nan 0.000 0.226 33 Q N 2.439 122.234 119.800 -0.008 0.000 2.314 33 Q HA 0.311 4.651 4.340 -0.000 0.000 0.258 33 Q C -0.235 175.775 176.000 0.016 0.000 0.954 33 Q CA 0.075 55.894 55.803 0.027 0.000 0.890 33 Q CB 0.460 29.255 28.738 0.096 0.000 1.210 33 Q HN 0.364 nan 8.270 nan 0.000 0.410 34 D N 2.365 122.775 120.400 0.016 0.000 2.346 34 D HA -0.056 4.584 4.640 -0.000 0.000 0.248 34 D C 0.281 176.595 176.300 0.023 0.000 1.173 34 D CA 0.549 54.557 54.000 0.014 0.000 0.878 34 D CB 0.477 41.283 40.800 0.011 0.000 0.919 34 D HN 0.584 nan 8.370 nan 0.000 0.513 35 Q N -0.554 119.266 119.800 0.032 0.000 2.511 35 Q HA 0.083 4.423 4.340 -0.000 0.000 0.236 35 Q C 0.957 176.977 176.000 0.033 0.000 0.893 35 Q CA 0.053 55.875 55.803 0.031 0.000 0.947 35 Q CB 0.520 29.281 28.738 0.037 0.000 1.110 35 Q HN 0.114 nan 8.270 nan 0.000 0.591 36 C N 3.919 123.250 119.300 0.052 0.000 2.658 36 C HA 0.153 4.613 4.460 -0.000 0.000 0.376 36 C C 0.031 175.102 174.990 0.135 0.000 1.202 36 C CA -0.120 58.950 59.018 0.088 0.000 1.435 36 C CB -1.643 26.176 27.740 0.132 0.000 2.076 36 C HN 0.161 nan 8.230 nan 0.000 0.569 37 K N 3.663 124.123 120.400 0.101 0.000 2.139 37 K HA 0.802 5.122 4.320 -0.000 0.000 0.243 37 K C -0.903 175.753 176.600 0.093 0.000 0.983 37 K CA -0.789 55.564 56.287 0.109 0.000 0.890 37 K CB 1.542 34.066 32.500 0.040 0.000 1.090 37 K HN 0.432 nan 8.250 nan 0.000 0.445 38 L N -0.031 121.227 121.223 0.059 0.000 2.445 38 L HA 0.435 4.775 4.340 -0.000 0.000 0.262 38 L C -1.549 175.264 176.870 -0.095 0.000 0.974 38 L CA 0.062 54.854 54.840 -0.079 0.000 0.822 38 L CB 2.608 44.518 42.059 -0.247 0.000 1.339 38 L HN 0.608 nan 8.230 nan 0.000 0.409 39 T N 5.298 119.773 114.554 -0.131 0.000 2.890 39 T HA 0.720 5.070 4.350 -0.000 0.000 0.295 39 T C -1.497 173.144 174.700 -0.097 0.000 0.993 39 T CA -0.228 61.819 62.100 -0.087 0.000 0.979 39 T CB 1.137 69.965 68.868 -0.066 0.000 0.967 39 T HN 0.560 nan 8.240 nan 0.000 0.441 40 L N 2.797 123.971 121.223 -0.082 0.000 2.482 40 L HA 0.607 4.947 4.340 -0.000 0.000 0.263 40 L C -1.509 175.334 176.870 -0.045 0.000 0.957 40 L CA -0.498 54.291 54.840 -0.086 0.000 0.836 40 L CB 2.037 43.985 42.059 -0.186 0.000 1.324 40 L HN 0.412 nan 8.230 nan 0.000 0.406 41 D N 4.741 125.132 120.400 -0.015 0.000 2.302 41 D HA 0.590 5.230 4.640 -0.000 0.000 0.248 41 D C -0.454 175.831 176.300 -0.026 0.000 1.094 41 D CA 0.485 54.499 54.000 0.022 0.000 0.897 41 D CB 1.869 42.711 40.800 0.070 0.000 1.200 41 D HN 0.484 nan 8.370 nan 0.000 0.429 42 I N 1.300 121.899 120.570 0.048 0.000 2.918 42 I HA 0.055 4.225 4.170 -0.000 0.000 0.301 42 I C -0.343 175.900 176.117 0.210 0.000 1.312 42 I CA -0.820 60.559 61.300 0.132 0.000 1.007 42 I CB 2.578 40.667 38.000 0.147 0.000 1.281 42 I HN 0.116 nan 8.210 nan 0.000 0.440 43 N N 4.287 123.182 118.700 0.324 0.000 2.448 43 N HA 0.103 4.843 4.740 -0.000 0.000 0.250 43 N C 0.138 175.727 175.510 0.131 0.000 1.136 43 N CA 0.090 53.226 53.050 0.143 0.000 0.953 43 N CB 1.016 39.517 38.487 0.023 0.000 1.251 43 N HN 0.360 nan 8.380 nan 0.000 0.502 44 V N 2.947 122.916 119.914 0.092 0.000 3.544 44 V HA 0.022 4.142 4.120 -0.000 0.000 0.304 44 V C 1.567 177.664 176.094 0.005 0.000 1.256 44 V CA 0.603 62.933 62.300 0.050 0.000 1.232 44 V CB -0.829 31.016 31.823 0.037 0.000 1.065 44 V HN 0.672 nan 8.190 nan 0.000 0.423 45 E N -0.187 120.011 120.200 -0.003 0.000 2.541 45 E HA 0.204 4.554 4.350 -0.000 0.000 0.219 45 E C 1.349 177.931 176.600 -0.031 0.000 0.922 45 E CA 0.038 56.426 56.400 -0.020 0.000 1.095 45 E CB 0.564 30.252 29.700 -0.021 0.000 1.112 45 E HN 0.588 nan 8.360 nan 0.000 0.516 46 L N 0.430 121.625 121.223 -0.046 0.000 2.858 46 L HA 0.374 4.714 4.340 -0.000 0.000 0.251 46 L C -0.391 176.481 176.870 0.004 0.000 1.149 46 L CA -0.115 54.684 54.840 -0.068 0.000 0.955 46 L CB 0.867 42.830 42.059 -0.161 0.000 1.289 46 L HN 0.048 nan 8.230 nan 0.000 0.542 47 F N 1.220 121.080 119.950 -0.149 0.000 3.366 47 F HA 0.357 4.884 4.527 -0.000 0.000 0.445 47 F C -2.894 172.918 175.800 0.020 0.000 0.962 47 F CA -1.343 56.614 58.000 -0.071 0.000 1.354 47 F CB 0.487 39.419 39.000 -0.113 0.000 2.856 47 F HN -0.190 nan 8.300 nan 0.000 0.666 48 P HA 0.331 nan 4.420 nan 0.000 0.268 48 P C -1.149 175.872 177.300 -0.465 0.000 1.208 48 P CA 0.092 63.023 63.100 -0.282 0.000 0.777 48 P CB 1.107 32.697 31.700 -0.183 0.000 0.875 49 V N 0.976 120.747 119.914 -0.239 0.000 2.737 49 V HA 0.611 4.731 4.120 -0.000 0.000 0.298 49 V C -0.336 175.712 176.094 -0.076 0.000 1.163 49 V CA -0.746 61.442 62.300 -0.186 0.000 0.925 49 V CB 1.746 33.512 31.823 -0.095 0.000 1.037 49 V HN 0.686 nan 8.190 nan 0.000 0.433 50 A N 3.111 125.896 122.820 -0.059 0.000 2.330 50 A HA 0.975 5.295 4.320 -0.000 0.000 0.329 50 A C 0.463 178.043 177.584 -0.006 0.000 1.135 50 A CA -0.167 51.854 52.037 -0.027 0.000 0.817 50 A CB 1.417 20.399 19.000 -0.030 0.000 1.269 50 A HN 1.960 nan 8.150 nan 0.000 0.469 51 A N 1.194 124.015 122.820 0.003 0.000 2.608 51 A HA 0.319 4.639 4.320 -0.000 0.000 0.239 51 A C 0.478 178.072 177.584 0.016 0.000 1.018 51 A CA 1.218 53.263 52.037 0.012 0.000 0.766 51 A CB -0.812 18.195 19.000 0.011 0.000 0.928 51 A HN 1.262 nan 8.150 nan 0.000 0.512 52 Q N 0.877 120.694 119.800 0.028 0.000 2.397 52 Q HA -0.141 4.199 4.340 -0.000 0.000 0.339 52 Q C -0.973 175.047 176.000 0.034 0.000 1.314 52 Q CA 1.079 56.902 55.803 0.033 0.000 0.927 52 Q CB -0.893 27.860 28.738 0.025 0.000 1.037 52 Q HN 0.848 nan 8.270 nan 0.000 0.305 53 D N 0.443 120.874 120.400 0.051 0.000 2.661 53 D HA 0.274 4.914 4.640 -0.000 0.000 0.228 53 D C -0.454 175.898 176.300 0.086 0.000 1.183 53 D CA -0.387 53.647 54.000 0.056 0.000 0.844 53 D CB 1.666 42.495 40.800 0.047 0.000 1.555 53 D HN 0.304 nan 8.370 nan 0.000 0.453 54 S N 1.258 117.010 115.700 0.086 0.000 2.464 54 S HA 0.545 5.015 4.470 -0.000 0.000 0.313 54 S C -0.113 174.570 174.600 0.139 0.000 1.078 54 S CA -0.695 57.567 58.200 0.102 0.000 1.096 54 S CB -0.153 63.088 63.200 0.068 0.000 1.032 54 S HN 0.274 nan 8.310 nan 0.000 0.498 55 L N 2.738 124.075 121.223 0.189 0.000 2.331 55 L HA 0.539 4.879 4.340 -0.000 0.000 0.275 55 L C 0.075 177.098 176.870 0.254 0.000 1.022 55 L CA -0.611 54.361 54.840 0.219 0.000 0.812 55 L CB 2.014 44.206 42.059 0.222 0.000 1.257 55 L HN 0.494 nan 8.230 nan 0.000 0.435 56 T N 1.870 116.556 114.554 0.220 0.000 2.947 56 T HA 0.351 4.701 4.350 -0.000 0.000 0.337 56 T C -0.138 174.733 174.700 0.285 0.000 1.139 56 T CA -0.408 61.837 62.100 0.241 0.000 0.992 56 T CB 0.815 69.770 68.868 0.144 0.000 1.043 56 T HN 0.148 nan 8.240 nan 0.000 0.498 57 V N 4.340 124.458 119.914 0.341 0.000 2.530 57 V HA 0.476 4.596 4.120 -0.000 0.000 0.282 57 V C 0.636 176.919 176.094 0.316 0.000 1.048 57 V CA -0.215 62.228 62.300 0.239 0.000 0.997 57 V CB 1.125 32.994 31.823 0.078 0.000 0.987 57 V HN 0.890 nan 8.190 nan 0.000 0.477 58 T N 4.862 119.529 114.554 0.189 0.000 2.887 58 T HA 0.731 5.081 4.350 -0.000 0.000 0.292 58 T C 0.204 174.958 174.700 0.090 0.000 1.087 58 T CA -0.370 61.836 62.100 0.177 0.000 1.009 58 T CB 2.269 71.185 68.868 0.080 0.000 1.203 58 T HN 0.388 nan 8.240 nan 0.000 0.518 59 I N -0.192 120.447 120.570 0.114 0.000 2.872 59 I HA 0.592 4.762 4.170 -0.000 0.000 0.284 59 I C 0.355 176.521 176.117 0.083 0.000 0.511 59 I CA -0.590 60.755 61.300 0.074 0.000 3.156 59 I CB -0.198 37.828 38.000 0.043 0.000 1.529 59 I HN 0.880 nan 8.210 nan 0.000 0.540 60 A N 1.263 124.146 122.820 0.105 0.000 6.131 60 A HA -0.122 4.198 4.320 -0.000 0.000 0.421 60 A C -0.013 177.619 177.584 0.081 0.000 1.585 60 A CA 0.478 52.564 52.037 0.082 0.000 0.641 60 A CB -1.355 17.670 19.000 0.042 0.000 2.282 60 A HN 1.006 nan 8.150 nan 0.000 0.449 61 S N -0.104 115.618 115.700 0.037 0.000 2.746 61 S HA 0.867 5.337 4.470 -0.000 0.000 0.273 61 S C -0.403 174.121 174.600 -0.127 0.000 1.172 61 S CA 0.959 59.166 58.200 0.012 0.000 1.116 61 S CB 0.598 63.863 63.200 0.109 0.000 1.057 61 S HN 2.826 nan 8.310 nan 0.000 0.483 62 S N 3.177 118.652 115.700 -0.375 0.000 2.606 62 S HA 0.325 4.795 4.470 -0.000 0.000 0.274 62 S C -0.544 173.789 174.600 -0.445 0.000 1.092 62 S CA -1.007 56.992 58.200 -0.336 0.000 1.013 62 S CB -0.818 62.291 63.200 -0.152 0.000 1.223 62 S HN 0.977 nan 8.310 nan 0.000 0.464 77 R N 0.732 121.292 120.500 0.099 0.000 1.024 77 R HA -0.097 4.243 4.340 -0.000 0.000 0.429 77 R C 0.177 176.553 176.300 0.127 0.000 1.365 77 R CA 0.474 56.630 56.100 0.092 0.000 1.302 77 R CB -0.974 29.371 30.300 0.075 0.000 3.631 77 R HN 0.729 nan 8.270 nan 0.000 0.508 78 S N 1.577 117.345 115.700 0.113 0.000 2.552 78 S HA 0.074 4.544 4.470 -0.000 0.000 0.289 78 S C 0.031 174.752 174.600 0.201 0.000 1.304 78 S CA -0.378 57.915 58.200 0.155 0.000 1.063 78 S CB 0.528 63.797 63.200 0.115 0.000 0.848 78 S HN 0.503 nan 8.310 nan 0.000 0.499 79 W N 4.608 125.947 121.300 0.064 0.000 2.303 79 W HA 0.345 5.005 4.660 -0.000 0.000 0.318 79 W C 0.252 176.805 176.519 0.057 0.000 1.362 79 W CA -0.855 56.535 57.345 0.076 0.000 1.234 79 W CB 0.436 29.952 29.460 0.093 0.000 1.248 79 W HN 0.667 nan 8.180 nan 0.000 0.546 80 R N 6.749 126.847 120.500 -0.671 0.000 2.531 80 R HA 0.279 4.619 4.340 -0.000 0.000 0.273 80 R C -1.657 173.820 176.300 -1.370 0.000 1.070 80 R CA -1.336 54.322 56.100 -0.737 0.000 1.112 80 R CB 0.357 30.421 30.300 -0.393 0.000 1.049 80 R HN 0.347 nan 8.270 nan 0.000 0.508 81 P HA 0.005 nan 4.420 nan 0.000 0.336 81 P C -1.712 175.374 177.300 -0.357 0.000 1.435 81 P CA -0.299 62.435 63.100 -0.610 0.000 0.860 81 P CB -0.413 31.151 31.700 -0.226 0.000 2.095 82 P HA -0.092 nan 4.420 nan 0.000 0.200 82 P C 0.683 177.927 177.300 -0.093 0.000 1.048 82 P CA 0.990 64.044 63.100 -0.077 0.000 0.734 82 P CB -0.341 31.347 31.700 -0.021 0.000 0.648 83 Q N -1.489 118.275 119.800 -0.061 0.000 1.957 83 Q HA -0.299 4.041 4.340 -0.000 0.000 0.170 83 Q C 1.573 177.547 176.000 -0.044 0.000 2.889 83 Q CA 1.799 57.570 55.803 -0.054 0.000 0.375 83 Q CB -2.395 26.299 28.738 -0.072 0.000 0.375 83 Q HN 0.493 nan 8.270 nan 0.000 0.443 84 A N 0.892 123.680 122.820 -0.054 0.000 2.208 84 A HA 0.154 4.474 4.320 -0.000 0.000 0.202 84 A C 1.704 179.279 177.584 -0.015 0.000 1.327 84 A CA 1.284 53.299 52.037 -0.036 0.000 0.930 84 A CB -0.914 18.061 19.000 -0.041 0.000 0.757 84 A HN 0.621 nan 8.150 nan 0.000 0.507 85 G N -0.946 107.847 108.800 -0.013 0.000 2.470 85 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 85 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 85 G C 0.677 175.576 174.900 -0.001 0.000 1.121 85 G CA 0.997 46.096 45.100 -0.002 0.000 0.766 85 G HN 0.461 nan 8.290 nan 0.000 0.553 86 D N -0.631 119.765 120.400 -0.006 0.000 2.938 86 D HA 0.322 4.962 4.640 -0.000 0.000 0.369 86 D C 0.565 176.861 176.300 -0.008 0.000 1.301 86 D CA -0.232 53.765 54.000 -0.005 0.000 0.805 86 D CB 0.415 41.211 40.800 -0.006 0.000 1.161 86 D HN 0.189 nan 8.370 nan 0.000 0.474 87 R N -0.917 119.578 120.500 -0.008 0.000 3.003 87 R HA 0.465 4.805 4.340 -0.000 0.000 0.251 87 R C 0.172 176.468 176.300 -0.006 0.000 1.265 87 R CA -0.788 55.305 56.100 -0.012 0.000 1.026 87 R CB 0.875 31.162 30.300 -0.021 0.000 1.307 87 R HN 0.058 nan 8.270 nan 0.000 0.475 88 S N 0.373 116.067 115.700 -0.010 0.000 2.569 88 S HA 0.198 4.668 4.470 -0.000 0.000 0.274 88 S C 0.118 174.718 174.600 0.001 0.000 1.353 88 S CA -0.136 58.060 58.200 -0.007 0.000 1.023 88 S CB 0.210 63.399 63.200 -0.018 0.000 0.876 88 S HN 0.420 nan 8.310 nan 0.000 0.540 89 L N 0.933 122.164 121.223 0.012 0.000 2.420 89 L HA 0.338 4.678 4.340 -0.000 0.000 0.260 89 L C 0.647 177.545 176.870 0.047 0.000 1.508 89 L CA -0.527 54.331 54.840 0.031 0.000 0.835 89 L CB 0.602 42.685 42.059 0.041 0.000 1.018 89 L HN 0.930 nan 8.230 nan 0.000 0.520 90 A N 0.166 123.000 122.820 0.023 0.000 2.142 90 A HA -0.081 4.239 4.320 -0.000 0.000 0.208 90 A C 1.229 178.875 177.584 0.104 0.000 1.344 90 A CA 0.764 52.827 52.037 0.043 0.000 1.045 90 A CB -0.589 18.386 19.000 -0.042 0.000 0.784 90 A HN 0.716 nan 8.150 nan 0.000 0.509 91 D N -0.796 119.686 120.400 0.136 0.000 2.460 91 D HA -0.022 4.618 4.640 -0.000 0.000 0.229 91 D C -0.517 175.953 176.300 0.284 0.000 1.170 91 D CA -0.241 53.877 54.000 0.196 0.000 0.827 91 D CB -0.193 40.686 40.800 0.131 0.000 0.973 91 D HN 0.210 nan 8.370 nan 0.000 0.496 92 D N 0.648 121.249 120.400 0.335 0.000 2.488 92 D HA -0.014 4.626 4.640 -0.000 0.000 0.260 92 D C -0.374 175.899 176.300 -0.046 0.000 1.273 92 D CA 0.430 54.496 54.000 0.111 0.000 0.912 92 D CB -0.088 40.706 40.800 -0.010 0.000 0.982 92 D HN 0.382 nan 8.370 nan 0.000 0.492 93 Y N -0.716 119.598 120.300 0.023 0.000 3.013 93 Y HA 0.278 4.828 4.550 -0.000 0.000 0.310 93 Y C 1.127 177.031 175.900 0.005 0.000 1.450 93 Y CA -1.177 56.931 58.100 0.012 0.000 1.091 93 Y CB 0.852 39.313 38.460 0.000 0.000 1.373 93 Y HN -0.257 nan 8.280 nan 0.000 0.590 94 D N -1.011 119.476 120.400 0.145 0.000 2.556 94 D HA 0.091 4.731 4.640 -0.000 0.000 0.237 94 D C -1.294 174.930 176.300 -0.126 0.000 1.296 94 D CA 0.436 54.457 54.000 0.034 0.000 0.807 94 D CB 1.049 41.913 40.800 0.107 0.000 1.084 94 D HN 0.464 nan 8.370 nan 0.000 0.510 95 Y N 0.899 121.035 120.300 -0.273 0.000 2.262 95 Y HA 0.259 4.809 4.550 -0.000 0.000 0.317 95 Y C -1.956 173.819 175.900 -0.208 0.000 1.230 95 Y CA -0.713 57.179 58.100 -0.348 0.000 1.166 95 Y CB 1.264 39.267 38.460 -0.762 0.000 1.254 95 Y HN -0.335 nan 8.280 nan 0.000 0.405 96 V N 7.340 127.404 119.914 0.250 0.000 2.439 96 V HA 0.372 4.492 4.120 -0.000 0.000 0.277 96 V C -0.097 176.095 176.094 0.163 0.000 1.008 96 V CA -0.414 61.959 62.300 0.122 0.000 0.846 96 V CB 1.103 32.985 31.823 0.099 0.000 1.031 96 V HN 0.817 nan 8.190 nan 0.000 0.441 97 M N 3.078 122.727 119.600 0.083 0.000 2.513 97 M HA 0.682 5.162 4.480 -0.000 0.000 0.250 97 M C -0.866 175.629 176.300 0.326 0.000 1.145 97 M CA -0.753 54.620 55.300 0.122 0.000 0.948 97 M CB 1.414 33.881 32.600 -0.221 0.000 1.405 97 M HN 0.582 nan 8.290 nan 0.000 0.546 98 Y N -0.567 119.945 120.300 0.355 0.000 2.424 98 Y HA 0.585 5.135 4.550 0.000 0.000 0.323 98 Y C -1.080 174.854 175.900 0.056 0.000 1.174 98 Y CA -0.801 57.341 58.100 0.070 0.000 1.060 98 Y CB 1.052 39.245 38.460 -0.445 0.000 1.314 98 Y HN 0.724 nan 8.280 nan 0.000 0.439 99 G N 2.174 110.810 108.800 -0.274 0.000 2.726 99 G HA2 0.614 4.574 3.960 -0.000 0.000 0.198 99 G HA3 0.614 4.574 3.960 -0.000 0.000 0.198 99 G C -1.398 173.180 174.900 -0.538 0.000 1.195 99 G CA -0.343 44.345 45.100 -0.685 0.000 0.951 99 G HN 0.622 nan 8.290 nan 0.000 0.532 100 T N -0.385 113.841 114.554 -0.546 0.000 2.841 100 T HA 0.716 5.066 4.350 -0.000 0.000 0.296 100 T C -0.672 173.680 174.700 -0.579 0.000 1.166 100 T CA 0.220 62.068 62.100 -0.420 0.000 1.007 100 T CB 1.756 70.465 68.868 -0.265 0.000 1.253 100 T HN 1.260 nan 8.240 nan 0.000 0.511 101 A N 0.666 123.115 122.820 -0.619 0.000 2.304 101 A HA 0.674 4.994 4.320 -0.000 0.000 0.323 101 A C 0.102 177.672 177.584 -0.024 0.000 1.195 101 A CA -0.745 50.904 52.037 -0.646 0.000 0.826 101 A CB 0.209 18.718 19.000 -0.819 0.000 1.184 101 A HN 1.058 nan 8.150 nan 0.000 0.496 102 Y N 0.749 120.967 120.300 -0.135 0.000 2.507 102 Y HA 0.508 5.058 4.550 0.000 0.000 0.263 102 Y C 0.682 176.609 175.900 0.046 0.000 1.093 102 Y CA -0.153 57.918 58.100 -0.048 0.000 1.285 102 Y CB 0.365 38.782 38.460 -0.072 0.000 1.115 102 Y HN 0.495 nan 8.280 nan 0.000 0.533 103 K N 0.140 120.527 120.400 -0.022 0.000 2.536 103 K HA 0.403 4.723 4.320 -0.000 0.000 0.269 103 K C -2.310 174.473 176.600 0.304 0.000 0.965 103 K CA -0.903 55.451 56.287 0.112 0.000 0.860 103 K CB 1.942 34.368 32.500 -0.124 0.000 1.423 103 K HN -0.055 nan 8.250 nan 0.000 0.438 104 F N 1.946 121.886 119.950 -0.016 0.000 2.564 104 F HA 0.290 4.817 4.527 -0.000 0.000 0.368 104 F C 0.248 176.064 175.800 0.027 0.000 1.127 104 F CA -0.653 57.362 58.000 0.024 0.000 1.170 104 F CB 1.249 40.255 39.000 0.011 0.000 1.397 104 F HN 0.465 nan 8.300 nan 0.000 0.493 105 E N 1.720 122.011 120.200 0.151 0.000 2.318 105 E HA 0.268 4.618 4.350 -0.000 0.000 0.265 105 E C -0.662 175.989 176.600 0.085 0.000 1.069 105 E CA -0.309 56.159 56.400 0.113 0.000 0.893 105 E CB 0.931 30.725 29.700 0.157 0.000 1.076 105 E HN 0.489 nan 8.360 nan 0.000 0.414 106 E N 2.306 122.545 120.200 0.065 0.000 2.346 106 E HA 0.179 4.529 4.350 -0.000 0.000 0.239 106 E C -1.094 175.528 176.600 0.036 0.000 0.943 106 E CA -0.418 56.010 56.400 0.047 0.000 0.751 106 E CB 1.562 31.290 29.700 0.046 0.000 1.241 106 E HN 0.263 nan 8.360 nan 0.000 0.423 107 V N 3.572 123.503 119.914 0.028 0.000 2.266 107 V HA -0.062 4.058 4.120 -0.000 0.000 0.240 107 V C 0.457 176.561 176.094 0.018 0.000 1.225 107 V CA -0.019 62.295 62.300 0.023 0.000 1.237 107 V CB -1.721 30.110 31.823 0.012 0.000 1.343 107 V HN 0.869 nan 8.190 nan 0.000 0.496 108 S N 3.007 118.719 115.700 0.020 0.000 3.496 108 S HA -0.263 4.207 4.470 -0.000 0.000 0.772 108 S C 0.387 174.998 174.600 0.018 0.000 2.088 108 S CA 0.854 59.065 58.200 0.018 0.000 2.057 108 S CB -0.566 62.643 63.200 0.016 0.000 0.305 108 S HN 0.988 nan 8.310 nan 0.000 1.046 109 K N 0.194 120.605 120.400 0.017 0.000 2.140 109 K HA -0.244 4.076 4.320 -0.000 0.000 0.322 109 K C 0.022 176.635 176.600 0.021 0.000 1.645 109 K CA 1.620 57.918 56.287 0.018 0.000 0.779 109 K CB -1.116 31.394 32.500 0.017 0.000 0.959 109 K HN 1.046 nan 8.250 nan 0.000 0.857 110 D N 1.250 121.664 120.400 0.023 0.000 2.870 110 D HA 0.124 4.764 4.640 -0.000 0.000 0.241 110 D C -0.177 176.137 176.300 0.023 0.000 1.234 110 D CA 0.270 54.286 54.000 0.027 0.000 0.844 110 D CB -0.349 40.470 40.800 0.031 0.000 1.051 110 D HN 0.192 nan 8.370 nan 0.000 0.469 111 L N 1.009 122.242 121.223 0.016 0.000 2.265 111 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 111 L C 0.038 176.907 176.870 -0.003 0.000 1.033 111 L CA -0.605 54.237 54.840 0.004 0.000 0.814 111 L CB 1.527 43.587 42.059 0.001 0.000 1.203 111 L HN -0.073 nan 8.230 nan 0.000 0.423 112 I N 3.409 123.968 120.570 -0.020 0.000 2.377 112 I HA 0.591 4.761 4.170 -0.000 0.000 0.293 112 I C -0.048 176.010 176.117 -0.097 0.000 0.987 112 I CA -0.355 60.927 61.300 -0.031 0.000 1.185 112 I CB 1.884 39.881 38.000 -0.006 0.000 1.341 112 I HN 0.603 nan 8.210 nan 0.000 0.455 113 A N 6.504 129.256 122.820 -0.114 0.000 2.374 113 A HA 0.763 5.083 4.320 -0.000 0.000 0.305 113 A C -0.818 176.604 177.584 -0.270 0.000 1.053 113 A CA -0.563 51.349 52.037 -0.208 0.000 0.726 113 A CB 1.599 20.483 19.000 -0.192 0.000 1.229 113 A HN 0.521 nan 8.150 nan 0.000 0.431 114 V N -0.036 119.637 119.914 -0.401 0.000 2.581 114 V HA 0.785 4.905 4.120 -0.000 0.000 0.303 114 V C -1.009 174.903 176.094 -0.302 0.000 1.041 114 V CA -0.929 61.112 62.300 -0.433 0.000 0.907 114 V CB 0.835 32.267 31.823 -0.651 0.000 0.994 114 V HN 0.668 nan 8.190 nan 0.000 0.442 115 Y N 2.988 123.109 120.300 -0.299 0.000 2.352 115 Y HA 0.748 5.298 4.550 -0.000 0.000 0.326 115 Y C -0.431 175.390 175.900 -0.131 0.000 1.166 115 Y CA -0.492 57.419 58.100 -0.315 0.000 1.182 115 Y CB 1.560 39.554 38.460 -0.777 0.000 1.216 115 Y HN 0.684 nan 8.280 nan 0.000 0.474 116 Y N 0.172 120.492 120.300 0.033 0.000 2.512 116 Y HA 0.553 5.103 4.550 -0.000 0.000 0.348 116 Y C -0.365 175.765 175.900 0.383 0.000 0.990 116 Y CA -1.058 57.142 58.100 0.166 0.000 1.033 116 Y CB 2.573 41.070 38.460 0.063 0.000 1.259 116 Y HN 0.481 nan 8.280 nan 0.000 0.461 117 S N 2.735 118.526 115.700 0.153 0.000 2.571 117 S HA 0.713 5.183 4.470 -0.000 0.000 0.284 117 S C -1.975 172.478 174.600 -0.246 0.000 1.128 117 S CA -0.476 57.764 58.200 0.067 0.000 0.970 117 S CB 0.214 63.297 63.200 -0.194 0.000 1.039 117 S HN 0.363 nan 8.310 nan 0.000 0.485 118 F N 2.969 122.914 119.950 -0.009 0.000 2.359 118 F HA 0.481 5.008 4.527 -0.000 0.000 0.369 118 F C 1.407 177.151 175.800 -0.095 0.000 1.084 118 F CA -0.620 57.344 58.000 -0.060 0.000 1.096 118 F CB 1.037 40.029 39.000 -0.014 0.000 1.335 118 F HN 0.868 nan 8.300 nan 0.000 0.457 119 G N 1.348 110.125 108.800 -0.039 0.000 2.280 119 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.282 119 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.282 119 G C 1.145 176.023 174.900 -0.035 0.000 1.000 119 G CA 0.876 45.936 45.100 -0.066 0.000 0.751 119 G HN 1.666 nan 8.290 nan 0.000 0.515 120 G N -1.989 106.809 108.800 -0.002 0.000 2.738 120 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.195 120 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.195 120 G C 0.245 175.185 174.900 0.067 0.000 1.001 120 G CA -0.087 45.015 45.100 0.004 0.000 0.759 120 G HN 0.964 nan 8.290 nan 0.000 0.494 121 L N 2.897 124.200 121.223 0.134 0.000 2.261 121 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 121 L C 0.860 177.905 176.870 0.292 0.000 1.059 121 L CA -0.555 54.378 54.840 0.155 0.000 0.816 121 L CB 0.959 43.064 42.059 0.076 0.000 1.191 121 L HN 0.081 nan 8.230 nan 0.000 0.431 122 L N 3.853 125.220 121.223 0.239 0.000 2.490 122 L HA 0.606 4.946 4.340 -0.000 0.000 0.245 122 L C -0.004 177.037 176.870 0.285 0.000 1.185 122 L CA -0.400 54.633 54.840 0.321 0.000 0.813 122 L CB 1.077 43.315 42.059 0.298 0.000 1.233 122 L HN 0.641 nan 8.230 nan 0.000 0.489 123 M N 0.784 120.556 119.600 0.287 0.000 2.523 123 M HA 0.360 4.840 4.480 -0.000 0.000 0.287 123 M C -1.918 174.358 176.300 -0.040 0.000 1.160 123 M CA -0.538 54.835 55.300 0.121 0.000 0.902 123 M CB 2.304 35.012 32.600 0.180 0.000 1.752 123 M HN 0.587 nan 8.290 nan 0.000 0.504 124 R N 3.529 123.906 120.500 -0.206 0.000 2.532 124 R HA 0.743 5.083 4.340 -0.000 0.000 0.297 124 R C -2.370 173.706 176.300 -0.373 0.000 0.984 124 R CA -0.644 55.190 56.100 -0.445 0.000 0.884 124 R CB 1.937 31.953 30.300 -0.472 0.000 1.182 124 R HN 0.726 nan 8.270 nan 0.000 0.442 125 L N 2.507 123.475 121.223 -0.426 0.000 2.346 125 L HA 0.543 4.883 4.340 -0.000 0.000 0.274 125 L C -1.012 175.677 176.870 -0.302 0.000 1.007 125 L CA -0.223 54.402 54.840 -0.358 0.000 0.818 125 L CB 2.014 43.786 42.059 -0.479 0.000 1.284 125 L HN 0.718 nan 8.230 nan 0.000 0.424 126 E N 1.913 121.999 120.200 -0.190 0.000 2.293 126 E HA 0.731 5.081 4.350 -0.000 0.000 0.270 126 E C -0.608 175.931 176.600 -0.103 0.000 0.879 126 E CA -0.050 56.265 56.400 -0.141 0.000 0.756 126 E CB 2.034 31.677 29.700 -0.095 0.000 1.208 126 E HN 0.845 nan 8.360 nan 0.000 0.428 127 G N 2.221 110.956 108.800 -0.108 0.000 2.458 127 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.066 127 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.066 127 G C -0.306 174.536 174.900 -0.097 0.000 0.986 127 G CA 0.278 45.314 45.100 -0.107 0.000 1.131 127 G HN 0.531 nan 8.290 nan 0.000 0.453 128 N N -1.564 117.045 118.700 -0.152 0.000 2.032 128 N HA -0.084 4.656 4.740 -0.000 0.000 0.240 128 N C 0.844 176.368 175.510 0.023 0.000 1.470 128 N CA 0.980 54.000 53.050 -0.050 0.000 1.093 128 N CB -0.232 38.265 38.487 0.018 0.000 1.157 128 N HN 0.696 nan 8.380 nan 0.000 0.691 129 Y N 1.025 121.370 120.300 0.075 0.000 2.457 129 Y HA 0.517 5.067 4.550 0.000 0.000 0.263 129 Y C 0.764 176.718 175.900 0.091 0.000 1.164 129 Y CA -0.138 58.005 58.100 0.072 0.000 1.274 129 Y CB -0.184 38.309 38.460 0.055 0.000 1.097 129 Y HN -0.126 nan 8.280 nan 0.000 0.523 130 R N 0.852 121.429 120.500 0.129 0.000 2.752 130 R HA 0.164 4.504 4.340 -0.000 0.000 0.279 130 R C 0.752 177.137 176.300 0.142 0.000 1.212 130 R CA -0.078 56.137 56.100 0.192 0.000 1.169 130 R CB -1.074 29.304 30.300 0.131 0.000 1.286 130 R HN 0.313 nan 8.270 nan 0.000 0.564 131 N N 0.577 119.361 118.700 0.139 0.000 2.258 131 N HA -0.162 4.578 4.740 -0.000 0.000 0.187 131 N C 0.638 176.216 175.510 0.114 0.000 1.012 131 N CA 1.273 54.392 53.050 0.115 0.000 0.870 131 N CB 0.198 38.748 38.487 0.104 0.000 0.977 131 N HN 0.359 nan 8.380 nan 0.000 0.434 132 L N -0.667 120.628 121.223 0.120 0.000 3.298 132 L HA 0.241 4.581 4.340 -0.000 0.000 0.296 132 L C 1.039 177.979 176.870 0.117 0.000 1.237 132 L CA -0.149 54.754 54.840 0.104 0.000 1.038 132 L CB 0.372 42.481 42.059 0.084 0.000 1.423 132 L HN -0.075 nan 8.230 nan 0.000 0.605 133 N N -0.197 118.590 118.700 0.144 0.000 2.513 133 N HA 0.072 4.812 4.740 -0.000 0.000 0.196 133 N C 0.564 176.168 175.510 0.157 0.000 1.041 133 N CA 0.362 53.506 53.050 0.157 0.000 0.916 133 N CB 0.419 39.032 38.487 0.211 0.000 1.172 133 N HN 0.124 nan 8.380 nan 0.000 0.444 134 N N 2.654 121.448 118.700 0.157 0.000 2.406 134 N HA 0.090 4.830 4.740 -0.000 0.000 0.265 134 N C 0.189 175.840 175.510 0.235 0.000 1.203 134 N CA 0.109 53.257 53.050 0.163 0.000 0.945 134 N CB 0.412 38.951 38.487 0.087 0.000 1.165 134 N HN 0.190 nan 8.380 nan 0.000 0.485 135 L N 2.547 123.902 121.223 0.220 0.000 2.367 135 L HA 0.048 4.388 4.340 -0.000 0.000 0.215 135 L C 1.502 178.558 176.870 0.310 0.000 1.197 135 L CA 0.329 55.291 54.840 0.203 0.000 0.836 135 L CB 0.349 42.499 42.059 0.151 0.000 1.242 135 L HN 0.399 nan 8.230 nan 0.000 0.553 136 K N -0.574 119.918 120.400 0.153 0.000 2.469 136 K HA 0.210 4.530 4.320 -0.000 0.000 0.204 136 K C -0.364 176.253 176.600 0.028 0.000 1.047 136 K CA -0.131 56.178 56.287 0.037 0.000 1.072 136 K CB 0.905 33.162 32.500 -0.404 0.000 0.863 136 K HN 0.482 nan 8.250 nan 0.000 0.530 137 Q N 0.947 120.793 119.800 0.077 0.000 2.249 137 Q HA 0.085 4.425 4.340 -0.000 0.000 0.226 137 Q C 0.938 176.965 176.000 0.044 0.000 0.983 137 Q CA -0.188 55.645 55.803 0.050 0.000 0.930 137 Q CB 1.263 30.042 28.738 0.068 0.000 1.193 137 Q HN 0.163 nan 8.270 nan 0.000 0.508 138 E N 1.491 121.707 120.200 0.028 0.000 2.005 138 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 138 E C -0.243 176.421 176.600 0.107 0.000 1.010 138 E CA 0.469 56.871 56.400 0.003 0.000 0.825 138 E CB 0.000 29.702 29.700 0.004 0.000 0.769 138 E HN 0.491 nan 8.360 nan 0.000 0.456 139 N N 0.954 119.783 118.700 0.215 0.000 1.960 139 N HA -0.064 4.676 4.740 -0.000 0.000 0.299 139 N C -0.844 174.828 175.510 0.271 0.000 1.267 139 N CA 1.466 54.698 53.050 0.303 0.000 0.802 139 N CB 0.669 39.280 38.487 0.206 0.000 1.031 139 N HN 0.440 nan 8.380 nan 0.000 0.490 140 A N 3.009 125.994 122.820 0.275 0.000 1.819 140 A HA 0.214 4.534 4.320 -0.000 0.000 0.279 140 A C -1.755 176.007 177.584 0.297 0.000 1.037 140 A CA -0.723 51.510 52.037 0.327 0.000 0.917 140 A CB -0.398 18.906 19.000 0.507 0.000 1.193 140 A HN 0.436 nan 8.150 nan 0.000 0.343 141 Y N 1.741 122.064 120.300 0.038 0.000 2.350 141 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 141 Y C 0.489 176.429 175.900 0.066 0.000 1.006 141 Y CA -0.616 57.515 58.100 0.051 0.000 1.166 141 Y CB 1.233 39.635 38.460 -0.097 0.000 1.168 141 Y HN 0.702 nan 8.280 nan 0.000 0.502 142 L N 4.185 125.554 121.223 0.244 0.000 2.439 142 L HA 0.652 4.992 4.340 -0.000 0.000 0.259 142 L C -1.144 175.653 176.870 -0.121 0.000 1.129 142 L CA -0.444 54.410 54.840 0.024 0.000 0.803 142 L CB 0.751 42.740 42.059 -0.117 0.000 1.161 142 L HN 0.518 nan 8.230 nan 0.000 0.462 143 L N 3.362 124.453 121.223 -0.220 0.000 2.518 143 L HA 0.635 4.975 4.340 -0.000 0.000 0.257 143 L C -1.090 175.711 176.870 -0.116 0.000 0.980 143 L CA -0.114 54.519 54.840 -0.347 0.000 0.837 143 L CB 1.928 43.385 42.059 -1.004 0.000 1.410 143 L HN 0.414 nan 8.230 nan 0.000 0.410 144 I N 1.212 121.821 120.570 0.066 0.000 2.841 144 I HA 0.694 4.864 4.170 -0.000 0.000 0.298 144 I C -1.146 175.090 176.117 0.199 0.000 1.304 144 I CA -0.720 60.642 61.300 0.103 0.000 1.019 144 I CB 2.656 40.525 38.000 -0.219 0.000 1.282 144 I HN 0.698 nan 8.210 nan 0.000 0.432 145 R N 3.613 124.210 120.500 0.161 0.000 2.604 145 R HA 0.866 5.206 4.340 -0.000 0.000 0.270 145 R C -1.025 175.367 176.300 0.153 0.000 1.052 145 R CA -0.888 55.272 56.100 0.100 0.000 0.902 145 R CB 2.213 32.458 30.300 -0.092 0.000 1.233 145 R HN 0.741 nan 8.270 nan 0.000 0.455 146 R N 0.000 120.609 120.500 0.181 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.200 56.100 0.167 0.000 0.921 146 R CB 0.000 30.358 30.300 0.096 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535