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 3i8f_1_R DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 2.244 120.949 118.700 0.008 0.000 2.678 2 N HA 0.071 4.811 4.740 0.000 0.000 0.223 2 N C -0.285 175.230 175.510 0.010 0.000 1.455 2 N CA 0.580 53.636 53.050 0.008 0.000 0.907 2 N CB -0.394 38.097 38.487 0.007 0.000 1.239 2 N HN 0.319 nan 8.380 nan 0.000 0.497 3 R N -1.543 118.964 120.500 0.011 0.000 2.397 3 R HA 0.039 4.379 4.340 0.000 0.000 0.162 3 R C 0.983 177.292 176.300 0.016 0.000 1.228 3 R CA -0.042 56.066 56.100 0.013 0.000 0.770 3 R CB -0.903 29.404 30.300 0.013 0.000 1.357 3 R HN 0.078 nan 8.270 nan 0.000 0.473 4 G N 0.573 109.383 108.800 0.016 0.000 2.507 4 G HA2 -0.328 3.632 3.960 0.000 0.000 0.221 4 G HA3 -0.328 3.632 3.960 0.000 0.000 0.221 4 G C 1.348 176.262 174.900 0.023 0.000 1.119 4 G CA 1.029 46.140 45.100 0.019 0.000 0.751 4 G HN 0.577 nan 8.290 nan 0.000 0.574 5 A N 0.446 123.280 122.820 0.024 0.000 1.845 5 A HA 0.032 4.352 4.320 0.000 0.000 0.215 5 A C 2.364 179.967 177.584 0.031 0.000 1.195 5 A CA 1.746 53.801 52.037 0.030 0.000 0.616 5 A CB -0.594 18.424 19.000 0.029 0.000 0.832 5 A HN 0.436 nan 8.150 nan 0.000 0.443 6 L N 0.167 121.405 121.223 0.025 0.000 2.083 6 L HA -0.127 4.213 4.340 0.000 0.000 0.209 6 L C 2.068 178.950 176.870 0.021 0.000 1.083 6 L CA 1.484 56.337 54.840 0.022 0.000 0.752 6 L CB -0.497 41.572 42.059 0.016 0.000 0.899 6 L HN 0.391 nan 8.230 nan 0.000 0.433 7 I N 0.348 120.931 120.570 0.020 0.000 2.399 7 I HA -0.311 3.859 4.170 0.000 0.000 0.254 7 I C 2.191 178.323 176.117 0.025 0.000 1.146 7 I CA 1.815 63.127 61.300 0.020 0.000 1.412 7 I CB -1.297 36.715 38.000 0.019 0.000 1.076 7 I HN 0.563 nan 8.210 nan 0.000 0.432 8 K N 0.118 120.537 120.400 0.032 0.000 2.365 8 K HA 0.122 4.442 4.320 0.000 0.000 0.195 8 K C 1.983 178.609 176.600 0.043 0.000 1.079 8 K CA 0.087 56.399 56.287 0.042 0.000 0.979 8 K CB -0.418 32.114 32.500 0.053 0.000 0.929 8 K HN 0.124 nan 8.250 nan 0.000 0.523 9 L N 1.905 123.152 121.223 0.040 0.000 2.261 9 L HA -0.148 4.193 4.340 0.000 0.000 0.216 9 L C 2.152 179.026 176.870 0.007 0.000 1.114 9 L CA 0.667 55.529 54.840 0.035 0.000 0.777 9 L CB -0.240 41.839 42.059 0.033 0.000 0.910 9 L HN 0.010 nan 8.230 nan 0.000 0.440 10 V N -0.939 118.981 119.914 0.010 0.000 2.515 10 V HA -0.222 3.898 4.120 0.000 0.000 0.250 10 V C 2.265 178.361 176.094 0.003 0.000 1.058 10 V CA 1.329 63.630 62.300 0.001 0.000 1.064 10 V CB -0.348 31.480 31.823 0.009 0.000 0.675 10 V HN 0.387 nan 8.190 nan 0.000 0.461 11 E N 0.326 120.538 120.200 0.020 0.000 2.333 11 E HA -0.092 4.258 4.350 0.000 0.000 0.198 11 E C 1.736 178.346 176.600 0.018 0.000 1.007 11 E CA 0.599 57.029 56.400 0.049 0.000 0.845 11 E CB -0.415 29.312 29.700 0.044 0.000 0.766 11 E HN 0.462 nan 8.360 nan 0.000 0.507 12 S N 1.351 116.989 115.700 -0.103 0.000 3.305 12 S HA -0.004 4.466 4.470 0.000 0.000 0.248 12 S C 1.027 175.502 174.600 -0.209 0.000 1.288 12 S CA -0.088 57.932 58.200 -0.301 0.000 1.249 12 S CB -0.497 62.566 63.200 -0.228 0.000 1.116 12 S HN 0.306 nan 8.310 nan 0.000 0.465 13 R N -0.327 120.100 120.500 -0.120 0.000 2.356 13 R HA 0.130 4.470 4.340 0.000 0.000 0.234 13 R C -0.098 175.961 176.300 -0.402 0.000 0.929 13 R CA 0.311 56.274 56.100 -0.228 0.000 1.084 13 R CB -0.316 29.847 30.300 -0.228 0.000 1.105 13 R HN 0.384 nan 8.270 nan 0.000 0.515 14 Y N 0.773 120.871 120.300 -0.337 0.000 2.481 14 Y HA 0.149 4.699 4.550 0.000 0.000 0.247 14 Y C 1.061 176.802 175.900 -0.265 0.000 1.151 14 Y CA -0.798 57.136 58.100 -0.277 0.000 1.238 14 Y CB 0.730 39.018 38.460 -0.287 0.000 1.179 14 Y HN -0.054 nan 8.280 nan 0.000 0.524 15 V N -0.589 119.170 119.914 -0.259 0.000 3.185 15 V HA 0.386 4.506 4.120 0.000 0.000 0.305 15 V C 0.274 176.183 176.094 -0.309 0.000 1.090 15 V CA -1.086 61.038 62.300 -0.293 0.000 1.107 15 V CB 0.915 32.566 31.823 -0.286 0.000 1.061 15 V HN 0.078 nan 8.190 nan 0.000 0.480 16 R N 0.542 120.673 120.500 -0.615 0.000 2.740 16 R HA 0.572 4.912 4.340 0.000 0.000 0.282 16 R C 0.193 176.361 176.300 -0.221 0.000 0.969 16 R CA 0.052 55.989 56.100 -0.271 0.000 0.918 16 R CB 1.851 32.115 30.300 -0.060 0.000 1.175 16 R HN 0.953 nan 8.270 nan 0.000 0.464 17 T N -1.177 113.324 114.554 -0.090 0.000 3.010 17 T HA -0.055 4.295 4.350 0.000 0.000 0.253 17 T C 0.922 175.615 174.700 -0.010 0.000 0.939 17 T CA 0.487 62.559 62.100 -0.046 0.000 0.910 17 T CB 0.206 69.044 68.868 -0.050 0.000 1.226 17 T HN 0.663 nan 8.240 nan 0.000 0.508 18 D N 2.164 122.560 120.400 -0.006 0.000 2.133 18 D HA -0.099 4.541 4.640 0.000 0.000 0.195 18 D C 0.857 177.171 176.300 0.022 0.000 0.997 18 D CA 0.600 54.604 54.000 0.006 0.000 0.840 18 D CB -0.912 39.892 40.800 0.007 0.000 0.947 18 D HN 0.435 nan 8.370 nan 0.000 0.452 19 L N 1.734 122.983 121.223 0.043 0.000 2.543 19 L HA 0.096 4.436 4.340 0.000 0.000 0.285 19 L C -1.821 175.084 176.870 0.058 0.000 1.236 19 L CA -1.243 53.636 54.840 0.064 0.000 0.871 19 L CB -0.548 41.575 42.059 0.107 0.000 1.121 19 L HN -0.065 nan 8.230 nan 0.000 0.501 20 P HA 0.154 nan 4.420 nan 0.000 0.274 20 P C -1.079 176.275 177.300 0.090 0.000 1.246 20 P CA -0.518 62.630 63.100 0.079 0.000 0.795 20 P CB 0.513 32.266 31.700 0.088 0.000 1.006 21 E N 1.152 121.377 120.200 0.042 0.000 2.227 21 E HA 0.485 4.835 4.350 0.000 0.000 0.282 21 E C -0.727 175.901 176.600 0.046 0.000 1.015 21 E CA -0.334 56.038 56.400 -0.047 0.000 0.823 21 E CB 0.482 30.153 29.700 -0.048 0.000 1.081 21 E HN 0.374 nan 8.360 nan 0.000 0.396 22 F N -0.123 119.781 119.950 -0.078 0.000 2.641 22 F HA 0.552 5.079 4.527 0.000 0.000 0.308 22 F C -1.135 174.630 175.800 -0.058 0.000 1.105 22 F CA -1.333 56.625 58.000 -0.071 0.000 0.964 22 F CB 1.290 40.230 39.000 -0.100 0.000 1.294 22 F HN 0.311 nan 8.300 nan 0.000 0.442 23 R N 1.868 122.455 120.500 0.146 0.000 2.750 23 R HA 0.636 4.976 4.340 0.000 0.000 0.281 23 R C -3.203 173.191 176.300 0.158 0.000 0.972 23 R CA -2.115 54.030 56.100 0.075 0.000 0.912 23 R CB 1.981 32.286 30.300 0.007 0.000 1.187 23 R HN 0.433 nan 8.270 nan 0.000 0.464 24 P HA -0.150 nan 4.420 nan 0.000 0.259 24 P C 0.381 177.734 177.300 0.088 0.000 1.155 24 P CA 1.746 64.915 63.100 0.115 0.000 0.759 24 P CB 0.663 32.404 31.700 0.069 0.000 0.753 25 G N 3.479 112.324 108.800 0.075 0.000 3.038 25 G HA2 -0.164 3.796 3.960 0.000 0.000 0.197 25 G HA3 -0.164 3.796 3.960 0.000 0.000 0.197 25 G C -0.391 174.534 174.900 0.041 0.000 1.925 25 G CA 0.123 45.259 45.100 0.059 0.000 1.405 25 G HN 0.701 nan 8.290 nan 0.000 0.524 26 D N 1.340 121.772 120.400 0.054 0.000 2.378 26 D HA 0.462 5.102 4.640 0.000 0.000 0.238 26 D C 0.402 176.706 176.300 0.005 0.000 1.180 26 D CA 0.752 54.772 54.000 0.033 0.000 0.895 26 D CB 0.744 41.574 40.800 0.050 0.000 1.192 26 D HN 0.527 nan 8.370 nan 0.000 0.438 27 T N -0.602 113.934 114.554 -0.029 0.000 2.794 27 T HA 0.492 4.842 4.350 0.000 0.000 0.280 27 T C -0.821 173.815 174.700 -0.107 0.000 0.987 27 T CA -0.817 61.240 62.100 -0.071 0.000 0.993 27 T CB 0.833 69.654 68.868 -0.078 0.000 0.939 27 T HN 0.363 nan 8.240 nan 0.000 0.449 28 V N 5.131 124.947 119.914 -0.163 0.000 2.864 28 V HA 0.805 4.925 4.120 0.000 0.000 0.314 28 V C -0.666 175.318 176.094 -0.183 0.000 1.073 28 V CA -1.099 61.071 62.300 -0.217 0.000 0.956 28 V CB 1.972 33.527 31.823 -0.447 0.000 1.023 28 V HN 0.969 nan 8.190 nan 0.000 0.435 29 R N 3.441 123.849 120.500 -0.154 0.000 2.589 29 R HA 0.708 5.048 4.340 0.000 0.000 0.293 29 R C -1.860 174.383 176.300 -0.094 0.000 0.963 29 R CA -0.382 55.648 56.100 -0.115 0.000 0.905 29 R CB 1.567 31.816 30.300 -0.085 0.000 1.144 29 R HN 0.681 nan 8.270 nan 0.000 0.459 30 V N 3.370 123.251 119.914 -0.054 0.000 2.488 30 V HA 0.379 4.499 4.120 0.000 0.000 0.293 30 V C -1.021 175.074 176.094 0.002 0.000 1.027 30 V CA -0.453 61.810 62.300 -0.063 0.000 0.862 30 V CB 2.052 33.771 31.823 -0.175 0.000 1.008 30 V HN 0.820 nan 8.190 nan 0.000 0.428 31 S N 7.136 122.844 115.700 0.015 0.000 2.488 31 S HA 0.452 4.922 4.470 0.000 0.000 0.278 31 S C -0.810 173.845 174.600 0.092 0.000 1.259 31 S CA 0.044 58.276 58.200 0.054 0.000 1.061 31 S CB 0.347 63.561 63.200 0.024 0.000 0.910 31 S HN 0.851 nan 8.310 nan 0.000 0.491 32 Y N 2.698 122.991 120.300 -0.013 0.000 2.391 32 Y HA 0.351 4.901 4.550 0.000 0.000 0.341 32 Y C -0.171 175.748 175.900 0.031 0.000 0.965 32 Y CA -1.056 57.041 58.100 -0.005 0.000 1.067 32 Y CB 0.914 39.382 38.460 0.012 0.000 1.199 32 Y HN 0.495 nan 8.280 nan 0.000 0.450 33 K N 4.538 124.646 120.400 -0.486 0.000 2.448 33 K HA 0.441 4.761 4.320 0.000 0.000 0.278 33 K C -1.201 175.262 176.600 -0.229 0.000 1.009 33 K CA -0.127 55.971 56.287 -0.315 0.000 0.995 33 K CB 0.818 33.129 32.500 -0.316 0.000 0.917 33 K HN 0.409 nan 8.250 nan 0.000 0.481 34 V N 2.561 122.455 119.914 -0.034 0.000 2.932 34 V HA 0.157 4.277 4.120 0.000 0.000 0.307 34 V C -1.146 174.967 176.094 0.032 0.000 1.147 34 V CA -1.137 61.197 62.300 0.057 0.000 0.951 34 V CB 2.181 34.084 31.823 0.133 0.000 1.031 34 V HN 0.593 nan 8.190 nan 0.000 0.426 35 K N 2.999 123.422 120.400 0.039 0.000 2.296 35 K HA 0.369 4.689 4.320 0.000 0.000 0.257 35 K C -0.032 176.585 176.600 0.029 0.000 1.088 35 K CA -0.215 56.088 56.287 0.027 0.000 0.980 35 K CB 0.463 32.976 32.500 0.022 0.000 1.430 35 K HN 0.826 nan 8.250 nan 0.000 0.441 36 E N 1.631 121.847 120.200 0.027 0.000 2.200 36 E HA 0.531 4.881 4.350 0.000 0.000 0.283 36 E C 0.632 177.243 176.600 0.019 0.000 1.015 36 E CA -0.585 55.830 56.400 0.025 0.000 0.819 36 E CB 0.828 30.544 29.700 0.027 0.000 1.081 36 E HN 0.452 nan 8.360 nan 0.000 0.397 37 G N 4.283 113.092 108.800 0.016 0.000 2.556 37 G HA2 -0.413 3.547 3.960 0.000 0.000 0.283 37 G HA3 -0.413 3.547 3.960 0.000 0.000 0.283 37 G C 0.501 175.409 174.900 0.013 0.000 1.177 37 G CA 0.341 45.449 45.100 0.013 0.000 0.978 37 G HN 0.883 nan 8.290 nan 0.000 0.554 38 N N 1.332 120.039 118.700 0.011 0.000 2.205 38 N HA 0.053 4.793 4.740 0.000 0.000 0.201 38 N C 1.053 176.569 175.510 0.009 0.000 1.128 38 N CA 0.878 53.934 53.050 0.010 0.000 0.867 38 N CB 0.206 38.698 38.487 0.008 0.000 0.996 38 N HN 1.089 nan 8.380 nan 0.000 0.503 39 R N -0.137 120.369 120.500 0.010 0.000 2.602 39 R HA 0.613 4.953 4.340 0.000 0.000 0.237 39 R C -0.959 175.346 176.300 0.008 0.000 1.219 39 R CA -0.412 55.693 56.100 0.008 0.000 1.121 39 R CB 0.288 30.593 30.300 0.008 0.000 1.408 39 R HN -0.192 nan 8.270 nan 0.000 0.559 40 T N 0.734 115.291 114.554 0.005 0.000 3.011 40 T HA 0.405 4.755 4.350 0.000 0.000 0.303 40 T C -1.084 173.617 174.700 0.001 0.000 0.997 40 T CA -0.907 61.194 62.100 0.001 0.000 1.007 40 T CB 1.338 70.200 68.868 -0.010 0.000 1.017 40 T HN 0.681 nan 8.240 nan 0.000 0.443 41 R N 1.721 122.227 120.500 0.009 0.000 3.006 41 R HA 0.876 5.216 4.340 0.000 0.000 0.235 41 R C -1.143 175.165 176.300 0.013 0.000 1.362 41 R CA -1.084 55.024 56.100 0.013 0.000 1.067 41 R CB 0.643 30.958 30.300 0.024 0.000 1.396 41 R HN 0.315 nan 8.270 nan 0.000 0.504 42 I N 0.918 121.501 120.570 0.022 0.000 2.390 42 I HA 0.205 4.375 4.170 0.000 0.000 0.283 42 I C -0.522 175.633 176.117 0.064 0.000 1.016 42 I CA -0.131 61.187 61.300 0.030 0.000 1.151 42 I CB 1.528 39.536 38.000 0.013 0.000 1.293 42 I HN 0.475 nan 8.210 nan 0.000 0.458 43 Q N 4.578 124.443 119.800 0.107 0.000 2.261 43 Q HA 0.304 4.644 4.340 0.000 0.000 0.252 43 Q C -1.189 174.903 176.000 0.153 0.000 0.915 43 Q CA -0.550 55.329 55.803 0.127 0.000 0.915 43 Q CB 1.066 29.892 28.738 0.147 0.000 1.204 43 Q HN 0.420 nan 8.270 nan 0.000 0.421 44 D N 4.276 124.752 120.400 0.127 0.000 2.427 44 D HA 0.162 4.802 4.640 0.000 0.000 0.226 44 D C -1.203 175.206 176.300 0.181 0.000 1.076 44 D CA -0.145 53.930 54.000 0.125 0.000 0.849 44 D CB 0.340 41.176 40.800 0.059 0.000 1.052 44 D HN 0.352 nan 8.370 nan 0.000 0.515 45 F N 2.263 122.241 119.950 0.046 0.000 2.390 45 F HA 0.229 4.756 4.527 0.000 0.000 0.361 45 F C 0.245 176.063 175.800 0.030 0.000 1.124 45 F CA -0.868 57.165 58.000 0.054 0.000 1.149 45 F CB 0.823 39.913 39.000 0.150 0.000 1.160 45 F HN 0.157 nan 8.300 nan 0.000 0.501 46 E N 5.336 125.308 120.200 -0.379 0.000 2.149 46 E HA 0.568 4.918 4.350 0.000 0.000 0.255 46 E C -0.591 175.721 176.600 -0.480 0.000 0.888 46 E CA -0.425 55.758 56.400 -0.361 0.000 0.742 46 E CB 0.597 30.187 29.700 -0.184 0.000 1.164 46 E HN 0.900 nan 8.360 nan 0.000 0.422 47 G N 3.032 111.530 108.800 -0.502 0.000 3.021 47 G HA2 0.462 4.422 3.960 0.000 0.000 0.290 47 G HA3 0.462 4.422 3.960 0.000 0.000 0.290 47 G C -1.008 173.760 174.900 -0.220 0.000 1.291 47 G CA -0.803 44.066 45.100 -0.384 0.000 0.834 47 G HN 0.371 nan 8.290 nan 0.000 0.564 48 I N 0.268 120.743 120.570 -0.158 0.000 2.532 48 I HA 0.352 4.522 4.170 0.000 0.000 0.292 48 I C 0.609 176.698 176.117 -0.046 0.000 1.014 48 I CA -0.638 60.606 61.300 -0.092 0.000 1.340 48 I CB 1.773 39.721 38.000 -0.086 0.000 1.422 48 I HN 0.155 nan 8.210 nan 0.000 0.528 49 V N 6.874 126.796 119.914 0.014 0.000 2.427 49 V HA 0.123 4.243 4.120 0.000 0.000 0.268 49 V C 0.784 176.911 176.094 0.056 0.000 1.046 49 V CA 0.291 62.663 62.300 0.121 0.000 0.970 49 V CB 0.573 32.550 31.823 0.256 0.000 1.001 49 V HN 0.704 nan 8.190 nan 0.000 0.476 50 I N 6.259 126.835 120.570 0.009 0.000 2.703 50 I HA 0.322 4.492 4.170 0.000 0.000 0.259 50 I C 0.838 176.850 176.117 -0.175 0.000 1.151 50 I CA 0.733 61.972 61.300 -0.100 0.000 1.470 50 I CB -0.096 37.824 38.000 -0.133 0.000 1.112 50 I HN 0.809 nan 8.210 nan 0.000 0.437 51 R N 0.820 121.267 120.500 -0.089 0.000 2.644 51 R HA 0.303 4.643 4.340 0.000 0.000 0.257 51 R C -2.270 174.069 176.300 0.065 0.000 1.082 51 R CA -0.551 55.485 56.100 -0.107 0.000 0.927 51 R CB 0.068 30.144 30.300 -0.372 0.000 1.258 51 R HN 0.019 nan 8.270 nan 0.000 0.459 52 I N 4.959 125.578 120.570 0.082 0.000 2.448 52 I HA 0.394 4.564 4.170 0.000 0.000 0.281 52 I C 0.436 176.594 176.117 0.068 0.000 1.027 52 I CA -0.962 60.415 61.300 0.129 0.000 1.111 52 I CB 1.582 39.641 38.000 0.098 0.000 1.236 52 I HN 0.515 nan 8.210 nan 0.000 0.452 53 R N 5.789 126.333 120.500 0.073 0.000 2.298 53 R HA 0.581 4.921 4.340 0.000 0.000 0.310 53 R C -0.758 175.560 176.300 0.030 0.000 1.068 53 R CA -0.621 55.509 56.100 0.049 0.000 0.957 53 R CB 0.993 31.322 30.300 0.049 0.000 1.003 53 R HN 0.539 nan 8.270 nan 0.000 0.454 54 R N 2.222 122.731 120.500 0.015 0.000 2.407 54 R HA 0.225 4.565 4.340 0.000 0.000 0.303 54 R C -0.646 175.657 176.300 0.006 0.000 0.981 54 R CA -0.819 55.281 56.100 -0.000 0.000 0.905 54 R CB 1.188 31.484 30.300 -0.007 0.000 1.099 54 R HN 0.702 nan 8.270 nan 0.000 0.459 55 N N 1.412 120.113 118.700 0.002 0.000 2.884 55 N HA 0.129 4.869 4.740 0.000 0.000 0.211 55 N C 0.078 175.613 175.510 0.042 0.000 1.442 55 N CA 0.760 53.820 53.050 0.017 0.000 0.757 55 N CB 0.644 39.135 38.487 0.007 0.000 1.461 55 N HN 0.833 nan 8.380 nan 0.000 0.557 56 G N 2.193 111.035 108.800 0.069 0.000 2.651 56 G HA2 -0.431 3.529 3.960 0.000 0.000 0.315 56 G HA3 -0.431 3.529 3.960 0.000 0.000 0.315 56 G C 0.953 175.985 174.900 0.220 0.000 1.258 56 G CA 0.574 45.756 45.100 0.135 0.000 1.002 56 G HN 0.530 nan 8.290 nan 0.000 0.551 57 F N 3.287 123.300 119.950 0.104 0.000 1.988 57 F HA -0.083 4.444 4.527 0.000 0.000 0.296 57 F C 1.972 177.807 175.800 0.058 0.000 1.178 57 F CA 1.733 59.840 58.000 0.179 0.000 1.174 57 F CB -0.375 38.721 39.000 0.160 0.000 0.963 57 F HN 0.612 nan 8.300 nan 0.000 0.489 58 N N 1.273 119.801 118.700 -0.287 0.000 2.605 58 N HA 0.036 4.776 4.740 0.000 0.000 0.282 58 N C -0.740 174.655 175.510 -0.192 0.000 1.206 58 N CA 0.036 52.817 53.050 -0.448 0.000 1.074 58 N CB 0.376 38.638 38.487 -0.375 0.000 1.434 58 N HN 0.172 nan 8.380 nan 0.000 0.506 59 T N 0.428 114.867 114.554 -0.192 0.000 2.887 59 T HA 0.478 4.829 4.350 0.000 0.000 0.288 59 T C -0.286 174.388 174.700 -0.044 0.000 1.021 59 T CA -0.460 61.584 62.100 -0.093 0.000 1.000 59 T CB 1.892 70.707 68.868 -0.089 0.000 1.034 59 T HN 0.535 nan 8.240 nan 0.000 0.467 60 T N 1.391 115.972 114.554 0.045 0.000 2.906 60 T HA 0.809 5.159 4.350 0.000 0.000 0.295 60 T C -0.843 174.023 174.700 0.276 0.000 1.075 60 T CA -0.954 61.240 62.100 0.157 0.000 1.005 60 T CB 1.435 70.333 68.868 0.050 0.000 1.136 60 T HN 0.874 nan 8.240 nan 0.000 0.498 61 F N -0.511 119.514 119.950 0.125 0.000 2.588 61 F HA 0.819 5.346 4.527 0.000 0.000 0.310 61 F C -0.462 175.436 175.800 0.163 0.000 1.082 61 F CA -0.934 57.170 58.000 0.173 0.000 0.929 61 F CB 1.929 41.138 39.000 0.349 0.000 1.254 61 F HN 0.891 nan 8.300 nan 0.000 0.455 62 T N 0.704 115.159 114.554 -0.164 0.000 2.908 62 T HA 0.819 5.169 4.350 0.000 0.000 0.290 62 T C -1.222 173.410 174.700 -0.112 0.000 1.034 62 T CA -0.675 61.239 62.100 -0.308 0.000 1.010 62 T CB 1.692 70.450 68.868 -0.185 0.000 1.068 62 T HN 0.779 nan 8.240 nan 0.000 0.481 63 V N 2.036 121.920 119.914 -0.050 0.000 2.680 63 V HA 0.755 4.875 4.120 0.000 0.000 0.309 63 V C -0.075 176.083 176.094 0.106 0.000 1.052 63 V CA -1.172 61.174 62.300 0.076 0.000 0.908 63 V CB 1.742 33.651 31.823 0.144 0.000 1.001 63 V HN 1.113 nan 8.190 nan 0.000 0.431 64 R N 3.086 123.570 120.500 -0.028 0.000 2.621 64 R HA 0.778 5.118 4.340 0.000 0.000 0.292 64 R C -1.033 175.200 176.300 -0.111 0.000 0.969 64 R CA -0.625 55.473 56.100 -0.004 0.000 0.887 64 R CB 1.957 32.245 30.300 -0.020 0.000 1.180 64 R HN 0.988 nan 8.270 nan 0.000 0.450 65 K N 0.816 121.181 120.400 -0.059 0.000 2.555 65 K HA 0.394 4.714 4.320 0.000 0.000 0.279 65 K C -1.638 174.948 176.600 -0.024 0.000 0.986 65 K CA -1.022 55.201 56.287 -0.106 0.000 0.880 65 K CB 1.984 34.340 32.500 -0.240 0.000 1.474 65 K HN 0.215 nan 8.250 nan 0.000 0.433 66 V N 1.589 121.476 119.914 -0.045 0.000 2.318 66 V HA 0.296 4.416 4.120 0.000 0.000 0.271 66 V C -0.494 175.577 176.094 -0.039 0.000 1.030 66 V CA -0.556 61.731 62.300 -0.021 0.000 0.844 66 V CB 0.797 32.607 31.823 -0.023 0.000 1.015 66 V HN 0.761 nan 8.190 nan 0.000 0.460 67 S N 5.319 121.008 115.700 -0.018 0.000 2.474 67 S HA 0.546 5.016 4.470 0.000 0.000 0.320 67 S C -0.583 174.021 174.600 0.006 0.000 1.067 67 S CA -0.304 57.838 58.200 -0.096 0.000 1.127 67 S CB -0.297 62.870 63.200 -0.055 0.000 0.971 67 S HN 0.658 nan 8.310 nan 0.000 0.472 68 Y N 2.179 122.490 120.300 0.019 0.000 3.038 68 Y HA -0.227 4.323 4.550 0.000 0.000 0.176 68 Y C 1.467 177.372 175.900 0.009 0.000 1.628 68 Y CA 1.029 59.136 58.100 0.012 0.000 1.020 68 Y CB -1.774 36.694 38.460 0.014 0.000 1.423 68 Y HN 1.203 nan 8.280 nan 0.000 0.418 69 G N -1.999 106.889 108.800 0.147 0.000 2.353 69 G HA2 -0.324 3.636 3.960 0.000 0.000 0.258 69 G HA3 -0.324 3.636 3.960 0.000 0.000 0.258 69 G C 0.259 175.195 174.900 0.061 0.000 1.013 69 G CA 0.308 45.459 45.100 0.085 0.000 0.622 69 G HN 0.855 nan 8.290 nan 0.000 0.535 70 V N 0.721 120.679 119.914 0.074 0.000 2.966 70 V HA 0.798 4.918 4.120 0.000 0.000 0.317 70 V C 1.076 177.193 176.094 0.037 0.000 1.070 70 V CA -0.156 62.174 62.300 0.050 0.000 1.008 70 V CB 1.623 33.479 31.823 0.056 0.000 1.070 70 V HN 0.788 nan 8.190 nan 0.000 0.457 71 G N 0.637 109.452 108.800 0.026 0.000 2.410 71 G HA2 0.628 4.588 3.960 0.000 0.000 0.330 71 G HA3 0.628 4.588 3.960 0.000 0.000 0.330 71 G C -1.187 173.734 174.900 0.035 0.000 1.142 71 G CA -0.417 44.697 45.100 0.023 0.000 0.902 71 G HN 0.594 nan 8.290 nan 0.000 0.491 72 V N 0.814 120.770 119.914 0.071 0.000 2.841 72 V HA 0.536 4.656 4.120 0.000 0.000 0.310 72 V C -0.608 175.573 176.094 0.144 0.000 1.090 72 V CA -0.878 61.476 62.300 0.090 0.000 0.930 72 V CB 2.145 34.062 31.823 0.156 0.000 1.014 72 V HN 0.815 nan 8.190 nan 0.000 0.425 73 E N 2.846 123.051 120.200 0.008 0.000 2.241 73 E HA 0.535 4.885 4.350 0.000 0.000 0.263 73 E C -1.115 175.335 176.600 -0.250 0.000 0.882 73 E CA -0.746 55.639 56.400 -0.024 0.000 0.769 73 E CB 2.647 32.319 29.700 -0.047 0.000 1.185 73 E HN 0.481 nan 8.360 nan 0.000 0.415 74 R N 3.094 123.383 120.500 -0.351 0.000 2.494 74 R HA 0.533 4.873 4.340 0.000 0.000 0.305 74 R C -0.561 175.176 176.300 -0.938 0.000 0.959 74 R CA -0.696 54.911 56.100 -0.822 0.000 0.864 74 R CB 1.519 31.005 30.300 -1.356 0.000 1.159 74 R HN 0.466 nan 8.270 nan 0.000 0.446 75 I N 4.627 124.649 120.570 -0.914 0.000 2.354 75 I HA 0.317 4.487 4.170 0.000 0.000 0.286 75 I C -0.767 174.891 176.117 -0.764 0.000 1.007 75 I CA -0.411 60.461 61.300 -0.713 0.000 1.167 75 I CB 0.747 38.527 38.000 -0.366 0.000 1.320 75 I HN 0.356 nan 8.210 nan 0.000 0.458 76 F N 6.875 126.553 119.950 -0.453 0.000 2.507 76 F HA 0.528 5.055 4.527 0.000 0.000 0.327 76 F C -2.347 173.446 175.800 -0.012 0.000 1.068 76 F CA -2.783 55.073 58.000 -0.240 0.000 0.965 76 F CB 1.147 40.042 39.000 -0.175 0.000 1.192 76 F HN 0.208 nan 8.300 nan 0.000 0.476 77 P HA 0.215 nan 4.420 nan 0.000 0.273 77 P C 0.991 178.438 177.300 0.244 0.000 1.531 77 P CA -0.179 63.021 63.100 0.166 0.000 1.027 77 P CB 0.888 32.624 31.700 0.060 0.000 1.387 78 L N 2.518 123.907 121.223 0.276 0.000 2.230 78 L HA -0.286 4.054 4.340 0.000 0.000 0.223 78 L C 0.411 177.438 176.870 0.262 0.000 1.091 78 L CA 2.082 57.043 54.840 0.202 0.000 0.807 78 L CB -0.274 41.727 42.059 -0.097 0.000 0.896 78 L HN 0.607 nan 8.230 nan 0.000 0.445 79 H N -1.588 117.611 119.070 0.215 0.000 2.533 79 H HA 0.166 4.722 4.556 0.000 0.000 0.281 79 H C 0.295 175.783 175.328 0.268 0.000 1.238 79 H CA -0.490 55.718 56.048 0.268 0.000 1.024 79 H CB 0.429 30.461 29.762 0.450 0.000 1.604 79 H HN 0.103 nan 8.280 nan 0.000 0.531 80 S N 1.411 117.311 115.700 0.333 0.000 2.565 80 S HA 0.095 4.565 4.470 0.000 0.000 0.274 80 S C -1.537 173.194 174.600 0.219 0.000 1.309 80 S CA -1.406 56.960 58.200 0.277 0.000 1.043 80 S CB 0.980 64.371 63.200 0.317 0.000 0.939 80 S HN 0.206 nan 8.310 nan 0.000 0.504 81 P HA 0.134 nan 4.420 nan 0.000 0.233 81 P C -0.158 177.161 177.300 0.032 0.000 1.167 81 P CA 0.512 63.684 63.100 0.120 0.000 0.770 81 P CB 0.037 31.820 31.700 0.137 0.000 0.837 82 L N -0.635 120.581 121.223 -0.011 0.000 3.073 82 L HA 0.264 4.604 4.340 0.000 0.000 0.242 82 L C 0.279 176.954 176.870 -0.325 0.000 1.317 82 L CA 0.536 55.236 54.840 -0.233 0.000 1.081 82 L CB -0.389 41.428 42.059 -0.404 0.000 1.456 82 L HN -0.105 nan 8.230 nan 0.000 0.525 83 I N -0.368 120.157 120.570 -0.074 0.000 2.595 83 I HA 0.144 4.314 4.170 0.000 0.000 0.275 83 I C 1.061 177.177 176.117 -0.002 0.000 1.092 83 I CA -0.231 61.069 61.300 -0.000 0.000 1.145 83 I CB 1.422 39.492 38.000 0.117 0.000 1.276 83 I HN 0.300 nan 8.210 nan 0.000 0.497 84 Q N 5.614 125.394 119.800 -0.033 0.000 1.800 84 Q HA -0.222 4.118 4.340 0.000 0.000 0.292 84 Q C 1.016 177.017 176.000 0.002 0.000 1.027 84 Q CA 2.335 58.128 55.803 -0.016 0.000 0.890 84 Q CB 0.300 29.027 28.738 -0.018 0.000 0.968 84 Q HN 0.722 nan 8.270 nan 0.000 0.415 85 K N -1.180 119.221 120.400 0.002 0.000 2.209 85 K HA 0.533 4.853 4.320 0.000 0.000 0.252 85 K C -0.493 176.105 176.600 -0.003 0.000 1.062 85 K CA -0.513 55.776 56.287 0.003 0.000 1.003 85 K CB 0.997 33.496 32.500 -0.002 0.000 1.495 85 K HN 0.413 nan 8.250 nan 0.000 0.641 86 I N 1.211 121.771 120.570 -0.016 0.000 2.524 86 I HA 0.069 4.239 4.170 0.000 0.000 0.302 86 I C -1.773 174.309 176.117 -0.059 0.000 1.732 86 I CA -0.320 60.952 61.300 -0.047 0.000 0.784 86 I CB 0.387 38.363 38.000 -0.041 0.000 1.802 86 I HN 0.765 nan 8.210 nan 0.000 0.508 87 D N 3.021 123.392 120.400 -0.048 0.000 2.399 87 D HA 0.334 4.974 4.640 0.000 0.000 0.241 87 D C 0.412 176.669 176.300 -0.072 0.000 1.133 87 D CA 0.118 54.092 54.000 -0.044 0.000 0.890 87 D CB 0.951 41.733 40.800 -0.031 0.000 1.201 87 D HN 0.433 nan 8.370 nan 0.000 0.432 88 I N 1.318 121.855 120.570 -0.055 0.000 2.886 88 I HA 0.289 4.459 4.170 0.000 0.000 0.299 88 I C 0.916 177.001 176.117 -0.054 0.000 1.044 88 I CA -0.304 60.957 61.300 -0.065 0.000 1.310 88 I CB 1.007 38.993 38.000 -0.023 0.000 1.441 88 I HN 0.300 nan 8.210 nan 0.000 0.578 89 V N -1.165 118.715 119.914 -0.057 0.000 3.251 89 V HA 0.471 4.591 4.120 0.000 0.000 0.239 89 V C 0.252 176.325 176.094 -0.035 0.000 1.332 89 V CA 0.583 62.854 62.300 -0.048 0.000 1.224 89 V CB -0.091 31.694 31.823 -0.063 0.000 1.004 89 V HN 0.988 nan 8.190 nan 0.000 0.464 90 Q N 0.366 120.146 119.800 -0.033 0.000 2.687 90 Q HA 0.615 4.955 4.340 0.000 0.000 0.295 90 Q C -1.594 174.401 176.000 -0.009 0.000 0.920 90 Q CA -0.515 55.276 55.803 -0.020 0.000 0.766 90 Q CB 1.891 30.615 28.738 -0.024 0.000 1.467 90 Q HN 0.515 nan 8.270 nan 0.000 0.415 91 R N 0.046 120.547 120.500 0.001 0.000 2.604 91 R HA 0.853 5.193 4.340 0.000 0.000 0.281 91 R C -0.933 175.376 176.300 0.015 0.000 1.020 91 R CA -0.642 55.465 56.100 0.013 0.000 0.899 91 R CB 2.319 32.631 30.300 0.020 0.000 1.205 91 R HN 0.751 nan 8.270 nan 0.000 0.450 92 G N 1.175 109.988 108.800 0.023 0.000 2.642 92 G HA2 0.408 4.368 3.960 0.000 0.000 0.293 92 G HA3 0.408 4.368 3.960 0.000 0.000 0.293 92 G C -0.989 173.932 174.900 0.035 0.000 1.341 92 G CA -0.790 44.325 45.100 0.026 0.000 0.916 92 G HN 0.244 nan 8.290 nan 0.000 0.474 93 R N 0.355 120.876 120.500 0.036 0.000 2.347 93 R HA 0.346 4.686 4.340 0.000 0.000 0.304 93 R C 1.069 177.402 176.300 0.055 0.000 1.072 93 R CA 0.307 56.430 56.100 0.038 0.000 0.980 93 R CB 1.561 31.879 30.300 0.030 0.000 0.986 93 R HN 0.558 nan 8.270 nan 0.000 0.448 94 A N 3.081 125.935 122.820 0.057 0.000 1.935 94 A HA -0.086 4.234 4.320 0.000 0.000 0.214 94 A C 1.492 179.114 177.584 0.064 0.000 1.178 94 A CA 0.854 52.938 52.037 0.078 0.000 0.640 94 A CB -0.025 19.017 19.000 0.070 0.000 0.825 94 A HN 0.837 nan 8.150 nan 0.000 0.447 95 R N -2.041 118.480 120.500 0.034 0.000 4.021 95 R HA -0.205 4.135 4.340 0.000 0.000 0.448 95 R C 0.403 176.702 176.300 -0.002 0.000 0.916 95 R CA 2.206 58.311 56.100 0.009 0.000 1.618 95 R CB -1.403 28.894 30.300 -0.005 0.000 2.271 95 R HN 0.748 nan 8.270 nan 0.000 0.507 96 R N -1.899 118.612 120.500 0.019 0.000 2.707 96 R HA 0.680 5.020 4.340 0.000 0.000 0.272 96 R C 0.466 176.795 176.300 0.048 0.000 1.011 96 R CA 0.007 56.118 56.100 0.019 0.000 0.893 96 R CB 1.126 31.419 30.300 -0.011 0.000 1.233 96 R HN 0.040 nan 8.270 nan 0.000 0.464 97 A N 2.459 125.305 122.820 0.043 0.000 2.010 97 A HA 0.121 4.441 4.320 0.000 0.000 0.204 97 A C -0.244 177.362 177.584 0.037 0.000 1.364 97 A CA 0.917 52.978 52.037 0.040 0.000 0.622 97 A CB -0.493 18.530 19.000 0.039 0.000 0.983 97 A HN 0.522 nan 8.150 nan 0.000 0.491 98 K N 0.832 121.251 120.400 0.032 0.000 2.378 98 K HA 0.368 4.688 4.320 0.000 0.000 0.288 98 K C -0.861 175.740 176.600 0.001 0.000 1.057 98 K CA 0.157 56.398 56.287 -0.076 0.000 0.971 98 K CB 0.157 32.662 32.500 0.010 0.000 0.975 98 K HN 0.395 nan 8.250 nan 0.000 0.475 99 L N 1.298 122.492 121.223 -0.049 0.000 2.843 99 L HA 0.361 4.701 4.340 0.000 0.000 0.234 99 L C 0.027 176.937 176.870 0.067 0.000 1.264 99 L CA -0.325 54.664 54.840 0.247 0.000 1.052 99 L CB -0.549 41.720 42.059 0.349 0.000 1.372 99 L HN 0.451 nan 8.230 nan 0.000 0.466 100 Y N 0.170 120.572 120.300 0.170 0.000 2.274 100 Y HA -0.243 4.307 4.550 0.000 0.000 0.290 100 Y C 2.299 178.217 175.900 0.031 0.000 1.145 100 Y CA 1.851 59.989 58.100 0.063 0.000 1.203 100 Y CB -0.650 37.854 38.460 0.073 0.000 0.984 100 Y HN 0.567 nan 8.280 nan 0.000 0.533 101 F N 1.396 121.446 119.950 0.167 0.000 2.085 101 F HA -0.344 4.183 4.527 0.000 0.000 0.299 101 F C 2.017 177.855 175.800 0.062 0.000 1.096 101 F CA 1.104 59.162 58.000 0.096 0.000 1.227 101 F CB -1.682 37.360 39.000 0.070 0.000 0.983 101 F HN 0.101 nan 8.300 nan 0.000 0.482 102 I N 0.114 119.991 120.570 -1.155 0.000 2.300 102 I HA -0.274 3.896 4.170 0.000 0.000 0.252 102 I C 2.267 178.218 176.117 -0.275 0.000 1.119 102 I CA 1.307 62.140 61.300 -0.778 0.000 1.384 102 I CB -1.034 36.528 38.000 -0.730 0.000 1.062 102 I HN 0.184 nan 8.210 nan 0.000 0.426 103 R N 1.270 121.674 120.500 -0.160 0.000 2.126 103 R HA -0.149 4.191 4.340 0.000 0.000 0.224 103 R C 2.195 178.478 176.300 -0.027 0.000 1.128 103 R CA 1.879 57.942 56.100 -0.061 0.000 0.895 103 R CB -1.107 29.189 30.300 -0.007 0.000 0.817 103 R HN 0.478 nan 8.270 nan 0.000 0.435 104 N N 0.820 119.527 118.700 0.010 0.000 2.202 104 N HA -0.227 4.513 4.740 0.000 0.000 0.197 104 N C 0.679 176.205 175.510 0.027 0.000 0.995 104 N CA 1.276 54.344 53.050 0.029 0.000 0.894 104 N CB -0.082 38.440 38.487 0.059 0.000 1.010 104 N HN 0.236 nan 8.380 nan 0.000 0.453 105 L N 0.317 121.553 121.223 0.022 0.000 2.573 105 L HA 0.223 4.563 4.340 0.000 0.000 0.260 105 L C -1.002 175.865 176.870 -0.004 0.000 0.997 105 L CA -0.272 54.584 54.840 0.027 0.000 0.890 105 L CB 1.088 43.188 42.059 0.068 0.000 1.179 105 L HN -0.025 nan 8.230 nan 0.000 0.439 106 S N 2.394 118.081 115.700 -0.021 0.000 2.627 106 S HA 0.943 5.413 4.470 0.000 0.000 0.283 106 S C -0.925 173.662 174.600 -0.020 0.000 1.127 106 S CA 0.212 58.387 58.200 -0.042 0.000 0.863 106 S CB 2.783 65.941 63.200 -0.070 0.000 1.121 106 S HN 0.836 nan 8.310 nan 0.000 0.479 107 D N 1.364 121.752 120.400 -0.021 0.000 5.635 107 D HA -0.124 4.516 4.640 0.000 0.000 0.352 107 D C 0.307 176.603 176.300 -0.008 0.000 1.891 107 D CA -0.532 53.461 54.000 -0.011 0.000 1.079 107 D CB -0.587 40.212 40.800 -0.002 0.000 1.598 107 D HN 0.594 nan 8.370 nan 0.000 0.691 108 R N 0.848 121.348 120.500 0.001 0.000 2.356 108 R HA 0.118 4.458 4.340 0.000 0.000 0.234 108 R C 0.863 177.170 176.300 0.012 0.000 0.929 108 R CA 0.353 56.455 56.100 0.004 0.000 1.084 108 R CB 0.201 30.504 30.300 0.006 0.000 1.105 108 R HN 0.200 nan 8.270 nan 0.000 0.515 109 E N 0.427 120.636 120.200 0.015 0.000 2.175 109 E HA -0.033 4.317 4.350 0.000 0.000 0.195 109 E C 1.618 178.240 176.600 0.037 0.000 0.934 109 E CA 0.288 56.708 56.400 0.032 0.000 0.870 109 E CB -0.064 29.660 29.700 0.041 0.000 0.838 109 E HN 0.303 nan 8.360 nan 0.000 0.474 110 I N 1.286 121.862 120.570 0.009 0.000 2.399 110 I HA -0.305 3.865 4.170 0.000 0.000 0.254 110 I C 2.190 178.310 176.117 0.004 0.000 1.146 110 I CA 1.162 62.452 61.300 -0.017 0.000 1.412 110 I CB 0.162 38.123 38.000 -0.065 0.000 1.076 110 I HN -0.003 nan 8.210 nan 0.000 0.432 111 R N -0.287 120.218 120.500 0.008 0.000 2.100 111 R HA -0.071 4.270 4.340 0.000 0.000 0.220 111 R C 2.428 178.744 176.300 0.026 0.000 1.091 111 R CA 0.627 56.734 56.100 0.011 0.000 0.986 111 R CB -0.335 29.968 30.300 0.004 0.000 0.888 111 R HN 0.326 nan 8.270 nan 0.000 0.444 112 R N 1.207 121.728 120.500 0.034 0.000 2.096 112 R HA -0.152 4.188 4.340 0.000 0.000 0.235 112 R C 1.441 177.774 176.300 0.055 0.000 1.127 112 R CA 1.559 57.683 56.100 0.039 0.000 0.968 112 R CB 0.122 30.446 30.300 0.040 0.000 0.861 112 R HN -0.100 nan 8.270 nan 0.000 0.440 113 K N 0.095 120.546 120.400 0.085 0.000 2.116 113 K HA 0.094 4.414 4.320 0.000 0.000 0.203 113 K C 0.695 177.364 176.600 0.116 0.000 1.052 113 K CA 0.765 57.129 56.287 0.130 0.000 0.952 113 K CB 0.273 32.929 32.500 0.260 0.000 0.729 113 K HN 0.155 nan 8.250 nan 0.000 0.446 114 L N 2.632 123.904 121.223 0.083 0.000 2.719 114 L HA 0.267 4.607 4.340 0.000 0.000 0.236 114 L C 0.954 177.845 176.870 0.035 0.000 1.221 114 L CA -0.656 54.221 54.840 0.061 0.000 1.048 114 L CB 0.395 42.478 42.059 0.040 0.000 1.364 114 L HN 0.076 nan 8.230 nan 0.000 0.447 115 R N 1.903 122.423 120.500 0.035 0.000 2.205 115 R HA 0.013 4.353 4.340 0.000 0.000 0.221 115 R C 0.493 176.803 176.300 0.016 0.000 1.101 115 R CA 1.203 57.316 56.100 0.023 0.000 0.869 115 R CB -0.600 29.713 30.300 0.022 0.000 0.815 115 R HN 0.353 nan 8.270 nan 0.000 0.434 116 A N 0.889 123.719 122.820 0.017 0.000 2.401 116 A HA 0.140 4.460 4.320 0.000 0.000 0.313 116 A C -1.535 176.057 177.584 0.014 0.000 1.013 116 A CA -0.548 51.497 52.037 0.013 0.000 1.034 116 A CB 0.799 19.804 19.000 0.008 0.000 1.324 116 A HN 0.296 nan 8.150 nan 0.000 0.366 117 D N 1.921 122.331 120.400 0.016 0.000 2.662 117 D HA 0.099 4.740 4.640 0.000 0.000 0.228 117 D C 1.392 177.699 176.300 0.012 0.000 1.093 117 D CA 0.068 54.077 54.000 0.016 0.000 1.075 117 D CB -0.178 40.634 40.800 0.020 0.000 1.122 117 D HN 0.537 nan 8.370 nan 0.000 0.475 118 R N 0.781 121.286 120.500 0.010 0.000 2.355 118 R HA -0.130 4.210 4.340 0.000 0.000 0.219 118 R C 1.899 178.203 176.300 0.007 0.000 1.107 118 R CA 0.703 56.807 56.100 0.007 0.000 1.021 118 R CB 0.257 30.561 30.300 0.006 0.000 0.852 118 R HN 0.261 nan 8.270 nan 0.000 0.475 119 K N 0.824 121.229 120.400 0.008 0.000 2.007 119 K HA -0.111 4.209 4.320 0.000 0.000 0.206 119 K C 1.757 178.362 176.600 0.008 0.000 1.047 119 K CA 1.112 57.403 56.287 0.007 0.000 0.937 119 K CB 0.134 32.639 32.500 0.008 0.000 0.718 119 K HN 0.052 nan 8.250 nan 0.000 0.438 120 R N 0.336 120.842 120.500 0.010 0.000 2.236 120 R HA 0.053 4.393 4.340 0.000 0.000 0.208 120 R C 2.224 178.531 176.300 0.011 0.000 1.036 120 R CA 0.620 56.727 56.100 0.011 0.000 1.001 120 R CB -0.078 30.232 30.300 0.016 0.000 0.896 120 R HN 0.300 nan 8.270 nan 0.000 0.464 121 I N 1.058 121.633 120.570 0.009 0.000 2.133 121 I HA -0.261 3.909 4.170 0.000 0.000 0.238 121 I C 1.553 177.673 176.117 0.005 0.000 1.074 121 I CA 1.284 62.588 61.300 0.007 0.000 1.342 121 I CB -0.367 37.636 38.000 0.005 0.000 1.053 121 I HN 0.066 nan 8.210 nan 0.000 0.404 122 D N 0.779 121.182 120.400 0.005 0.000 2.172 122 D HA -0.258 4.382 4.640 0.000 0.000 0.196 122 D C 2.018 178.320 176.300 0.004 0.000 0.999 122 D CA 1.315 55.317 54.000 0.004 0.000 0.856 122 D CB -0.475 40.327 40.800 0.003 0.000 0.934 122 D HN 0.447 nan 8.370 nan 0.000 0.453 123 Q N -0.196 119.607 119.800 0.005 0.000 2.561 123 Q HA -0.113 4.227 4.340 0.000 0.000 0.217 123 Q C 0.755 176.758 176.000 0.005 0.000 0.980 123 Q CA 0.704 56.510 55.803 0.004 0.000 0.927 123 Q CB 0.172 28.913 28.738 0.005 0.000 0.980 123 Q HN 0.308 nan 8.270 nan 0.000 0.525 124 D N -1.032 119.371 120.400 0.005 0.000 2.943 124 D HA 0.009 4.649 4.640 0.000 0.000 0.282 124 D C 1.391 177.693 176.300 0.003 0.000 1.148 124 D CA 0.066 54.069 54.000 0.005 0.000 1.006 124 D CB 0.364 41.168 40.800 0.006 0.000 1.168 124 D HN -0.060 nan 8.370 nan 0.000 0.450 125 R N 1.083 121.585 120.500 0.002 0.000 2.261 125 R HA -0.043 4.297 4.340 0.000 0.000 0.236 125 R C 1.653 177.954 176.300 0.001 0.000 1.141 125 R CA 0.914 57.015 56.100 0.001 0.000 1.001 125 R CB -0.895 29.405 30.300 0.001 0.000 0.866 125 R HN 0.205 nan 8.270 nan 0.000 0.468 126 A N 1.067 123.888 122.820 0.001 0.000 1.850 126 A HA 0.207 4.527 4.320 0.000 0.000 0.212 126 A C 2.077 179.661 177.584 0.001 0.000 1.208 126 A CA 0.929 52.967 52.037 0.001 0.000 0.609 126 A CB -0.517 18.484 19.000 0.001 0.000 0.860 126 A HN 0.268 nan 8.150 nan 0.000 0.448 127 A N -0.563 122.258 122.820 0.001 0.000 2.258 127 A HA 0.107 4.427 4.320 0.000 0.000 0.206 127 A C 1.492 179.077 177.584 0.001 0.000 1.222 127 A CA 1.136 53.173 52.037 0.001 0.000 0.822 127 A CB -0.442 18.559 19.000 0.002 0.000 0.804 127 A HN 0.664 nan 8.150 nan 0.000 0.483 128 E N -1.022 119.178 120.200 0.001 0.000 2.207 128 E HA 0.044 4.394 4.350 0.000 0.000 0.197 128 E C 2.105 178.705 176.600 -0.000 0.000 0.914 128 E CA -0.062 56.338 56.400 0.000 0.000 0.914 128 E CB 0.127 29.827 29.700 0.000 0.000 0.893 128 E HN 0.504 nan 8.360 nan 0.000 0.479 129 R N 1.023 121.523 120.500 -0.000 0.000 2.060 129 R HA 0.083 4.423 4.340 0.000 0.000 0.225 129 R C 2.379 178.679 176.300 -0.001 0.000 1.155 129 R CA 1.142 57.241 56.100 -0.001 0.000 0.930 129 R CB -0.442 29.857 30.300 -0.000 0.000 0.829 129 R HN 0.044 nan 8.270 nan 0.000 0.433 130 A N 1.331 124.150 122.820 -0.001 0.000 2.070 130 A HA -0.072 4.248 4.320 0.000 0.000 0.220 130 A C 2.278 179.861 177.584 -0.001 0.000 1.159 130 A CA 1.611 53.648 52.037 -0.001 0.000 0.656 130 A CB -0.484 18.515 19.000 -0.000 0.000 0.800 130 A HN 0.450 nan 8.150 nan 0.000 0.453 131 A N -0.177 122.643 122.820 -0.001 0.000 1.854 131 A HA -0.084 4.236 4.320 0.000 0.000 0.214 131 A C 2.115 179.698 177.584 -0.001 0.000 1.192 131 A CA 1.688 53.724 52.037 -0.001 0.000 0.611 131 A CB -0.389 18.610 19.000 -0.001 0.000 0.832 131 A HN 0.467 nan 8.150 nan 0.000 0.442 132 K N 0.013 120.412 120.400 -0.001 0.000 2.097 132 K HA -0.160 4.160 4.320 0.000 0.000 0.205 132 K C 1.790 178.389 176.600 -0.002 0.000 1.050 132 K CA 1.521 57.807 56.287 -0.002 0.000 0.938 132 K CB -0.138 32.361 32.500 -0.002 0.000 0.718 132 K HN 0.813 nan 8.250 nan 0.000 0.442 133 E N 0.867 121.066 120.200 -0.002 0.000 2.515 133 E HA -0.150 4.200 4.350 0.000 0.000 0.201 133 E C 0.073 176.671 176.600 -0.002 0.000 1.071 133 E CA 0.376 56.775 56.400 -0.002 0.000 0.880 133 E CB -0.012 29.687 29.700 -0.001 0.000 0.828 133 E HN 0.119 nan 8.360 nan 0.000 0.540 134 E N 1.561 121.759 120.200 -0.002 0.000 1.842 134 E HA 0.233 4.583 4.350 0.000 0.000 0.278 134 E C -0.530 176.069 176.600 -0.002 0.000 1.171 134 E CA 0.563 56.961 56.400 -0.002 0.000 1.127 134 E CB -0.513 29.186 29.700 -0.002 0.000 1.100 134 E HN 0.362 nan 8.360 nan 0.000 0.456 135 A N 4.031 126.850 122.820 -0.002 0.000 2.546 135 A HA -0.237 4.083 4.320 0.000 0.000 0.295 135 A C 0.682 178.264 177.584 -0.003 0.000 1.455 135 A CA 1.232 53.268 52.037 -0.003 0.000 0.730 135 A CB -1.709 17.289 19.000 -0.003 0.000 1.111 135 A HN 0.681 nan 8.150 nan 0.000 0.411 136 Q N -0.922 118.876 119.800 -0.003 0.000 2.036 136 Q HA 0.073 4.413 4.340 0.000 0.000 0.208 136 Q C 0.552 176.550 176.000 -0.002 0.000 0.770 136 Q CA -0.369 55.432 55.803 -0.003 0.000 0.992 136 Q CB 0.254 28.990 28.738 -0.003 0.000 1.209 136 Q HN 0.681 nan 8.270 nan 0.000 0.445 137 K N 0.000 120.399 120.400 -0.002 0.000 2.780 137 K HA 0.000 4.320 4.320 0.000 0.000 0.191 137 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 137 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543