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 1ry9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSNINLVQLV RDSLFTIGCP PSIITDLDSH SAITISLDSM PAINIALVNE DATA SEQUENCE QVMLWANFDA PSDVKLQSSA YNILNLMLMN FSYSINELVE LHRSDEYLQL DATA SEQUENCE RVVIKDDYVH DGIVFAEILH EFYQRMEILN GVL 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 0.000 176.245 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N 0.910 116.515 115.700 -0.159 0.000 2.656 2 S HA 0.490 4.960 4.470 0.001 0.000 0.273 2 S C -0.408 174.081 174.600 -0.185 0.000 1.168 2 S CA -0.216 57.789 58.200 -0.325 0.000 0.817 2 S CB 1.405 64.400 63.200 -0.342 0.000 1.146 2 S HN 0.316 nan 8.310 nan 0.000 0.475 3 N N 0.289 118.878 118.700 -0.185 0.000 2.314 3 N HA 0.077 4.818 4.740 0.001 0.000 0.200 3 N C 1.266 176.726 175.510 -0.083 0.000 1.135 3 N CA 0.394 53.384 53.050 -0.099 0.000 0.835 3 N CB -0.886 37.562 38.487 -0.065 0.000 0.989 3 N HN 0.765 nan 8.380 nan 0.000 0.478 4 I N -1.761 118.755 120.570 -0.090 0.000 2.226 4 I HA -0.120 4.050 4.170 0.001 0.000 0.245 4 I C 1.560 177.643 176.117 -0.056 0.000 1.100 4 I CA 1.391 62.653 61.300 -0.065 0.000 1.374 4 I CB -0.544 37.421 38.000 -0.059 0.000 1.057 4 I HN -0.100 nan 8.210 nan 0.000 0.413 5 N N 1.043 119.709 118.700 -0.057 0.000 2.188 5 N HA -0.130 4.610 4.740 0.001 0.000 0.184 5 N C 1.854 177.316 175.510 -0.080 0.000 1.018 5 N CA 1.547 54.565 53.050 -0.053 0.000 0.858 5 N CB -0.444 38.021 38.487 -0.037 0.000 0.989 5 N HN 0.375 nan 8.380 nan 0.000 0.426 6 L N 1.039 122.207 121.223 -0.092 0.000 2.093 6 L HA -0.037 4.303 4.340 0.001 0.000 0.208 6 L C 2.049 178.852 176.870 -0.112 0.000 1.085 6 L CA 1.122 55.885 54.840 -0.130 0.000 0.755 6 L CB -0.522 41.477 42.059 -0.101 0.000 0.904 6 L HN -0.127 nan 8.230 nan 0.000 0.435 7 V N -0.689 119.182 119.914 -0.070 0.000 2.343 7 V HA -0.295 3.825 4.120 0.001 0.000 0.247 7 V C 2.578 178.649 176.094 -0.037 0.000 1.051 7 V CA 1.788 64.061 62.300 -0.045 0.000 1.036 7 V CB -0.583 31.221 31.823 -0.032 0.000 0.654 7 V HN 0.508 nan 8.190 nan 0.000 0.451 8 Q N -0.311 119.463 119.800 -0.043 0.000 2.167 8 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 8 Q C 1.925 177.900 176.000 -0.041 0.000 0.970 8 Q CA 1.592 57.377 55.803 -0.031 0.000 0.855 8 Q CB -0.465 28.254 28.738 -0.032 0.000 0.911 8 Q HN 0.580 nan 8.270 nan 0.000 0.438 9 L N -0.933 120.233 121.223 -0.095 0.000 2.027 9 L HA -0.092 4.249 4.340 0.001 0.000 0.206 9 L C 1.945 178.759 176.870 -0.093 0.000 1.074 9 L CA 1.460 56.211 54.840 -0.148 0.000 0.745 9 L CB -0.571 41.288 42.059 -0.334 0.000 0.898 9 L HN 0.099 nan 8.230 nan 0.000 0.433 10 V N -0.118 119.749 119.914 -0.078 0.000 2.358 10 V HA -0.224 3.897 4.120 0.001 0.000 0.246 10 V C 2.748 178.891 176.094 0.083 0.000 1.047 10 V CA 1.839 64.170 62.300 0.052 0.000 1.035 10 V CB -0.711 31.138 31.823 0.043 0.000 0.658 10 V HN 0.433 nan 8.190 nan 0.000 0.452 11 R N -0.008 120.526 120.500 0.057 0.000 2.083 11 R HA -0.179 4.162 4.340 0.001 0.000 0.237 11 R C 2.108 178.506 176.300 0.163 0.000 1.137 11 R CA 1.911 58.070 56.100 0.099 0.000 0.951 11 R CB -0.487 29.863 30.300 0.083 0.000 0.851 11 R HN 0.510 nan 8.270 nan 0.000 0.434 12 D N -0.123 120.342 120.400 0.109 0.000 2.144 12 D HA -0.085 4.555 4.640 0.001 0.000 0.199 12 D C 1.924 178.315 176.300 0.152 0.000 0.984 12 D CA 1.214 55.277 54.000 0.105 0.000 0.834 12 D CB -0.147 40.671 40.800 0.031 0.000 0.955 12 D HN 0.049 nan 8.370 nan 0.000 0.465 13 S N 0.251 116.042 115.700 0.151 0.000 2.355 13 S HA -0.057 4.414 4.470 0.001 0.000 0.222 13 S C 1.870 176.549 174.600 0.132 0.000 1.031 13 S CA 0.333 58.634 58.200 0.168 0.000 0.993 13 S CB -0.033 63.337 63.200 0.284 0.000 0.859 13 S HN 0.176 nan 8.310 nan 0.000 0.453 14 L N 0.342 121.636 121.223 0.119 0.000 2.131 14 L HA 0.039 4.379 4.340 0.001 0.000 0.210 14 L C 1.923 178.818 176.870 0.041 0.000 1.092 14 L CA 1.483 56.353 54.840 0.050 0.000 0.759 14 L CB -1.338 40.730 42.059 0.016 0.000 0.903 14 L HN 0.299 nan 8.230 nan 0.000 0.435 15 F N 0.765 120.715 119.950 -0.000 0.000 2.146 15 F HA -0.230 4.298 4.527 0.002 0.000 0.298 15 F C 2.424 178.217 175.800 -0.012 0.000 1.096 15 F CA 1.686 59.682 58.000 -0.007 0.000 1.275 15 F CB 0.056 39.054 39.000 -0.003 0.000 1.008 15 F HN 0.056 nan 8.300 nan 0.000 0.480 16 T N 0.596 115.291 114.554 0.234 0.000 2.915 16 T HA -0.091 4.259 4.350 0.001 0.000 0.269 16 T C 1.971 176.700 174.700 0.049 0.000 1.071 16 T CA 0.807 62.983 62.100 0.125 0.000 1.132 16 T CB -0.106 68.812 68.868 0.084 0.000 0.878 16 T HN 0.125 nan 8.240 nan 0.000 0.479 17 I N 0.462 121.045 120.570 0.021 0.000 2.761 17 I HA 0.097 4.267 4.170 0.001 0.000 0.261 17 I C 2.286 178.370 176.117 -0.055 0.000 1.198 17 I CA 1.193 62.470 61.300 -0.038 0.000 1.482 17 I CB -1.097 36.875 38.000 -0.047 0.000 1.100 17 I HN 0.508 nan 8.210 nan 0.000 0.445 18 G N 0.049 108.818 108.800 -0.051 0.000 2.231 18 G HA2 -0.209 3.751 3.960 0.001 0.000 0.206 18 G HA3 -0.209 3.751 3.960 0.001 0.000 0.206 18 G C 0.469 175.285 174.900 -0.138 0.000 0.996 18 G CA -0.006 45.045 45.100 -0.081 0.000 0.645 18 G HN 0.319 nan 8.290 nan 0.000 0.498 19 C N 3.207 122.423 119.300 -0.140 0.000 2.595 19 C HA 0.623 5.083 4.460 0.001 0.000 0.384 19 C C -1.185 173.660 174.990 -0.243 0.000 1.289 19 C CA -0.801 58.123 59.018 -0.156 0.000 2.372 19 C CB 0.961 28.630 27.740 -0.119 0.000 2.593 19 C HN 0.476 nan 8.230 nan 0.000 0.639 20 P HA 0.296 nan 4.420 nan 0.000 0.286 20 P C -2.424 174.765 177.300 -0.185 0.000 1.261 20 P CA -1.512 61.422 63.100 -0.277 0.000 0.821 20 P CB 0.417 32.006 31.700 -0.185 0.000 1.013 21 P HA -0.120 nan 4.420 nan 0.000 0.236 21 P C 1.568 178.847 177.300 -0.034 0.000 1.172 21 P CA 1.045 64.119 63.100 -0.042 0.000 0.759 21 P CB -0.289 31.435 31.700 0.040 0.000 0.843 22 S N 1.018 116.684 115.700 -0.056 0.000 2.348 22 S HA -0.194 4.277 4.470 0.001 0.000 0.221 22 S C 1.798 176.376 174.600 -0.036 0.000 1.033 22 S CA 1.513 59.689 58.200 -0.040 0.000 1.010 22 S CB -1.632 61.540 63.200 -0.047 0.000 0.891 22 S HN 0.122 nan 8.310 nan 0.000 0.442 23 I N 1.151 121.694 120.570 -0.045 0.000 2.800 23 I HA 0.177 4.347 4.170 0.001 0.000 0.266 23 I C 0.683 176.780 176.117 -0.034 0.000 1.249 23 I CA -0.235 61.041 61.300 -0.039 0.000 1.458 23 I CB -1.553 36.421 38.000 -0.044 0.000 1.093 23 I HN 0.274 nan 8.210 nan 0.000 0.466 24 I N 0.615 121.169 120.570 -0.028 0.000 2.519 24 I HA 0.357 4.528 4.170 0.001 0.000 0.287 24 I C 0.646 176.749 176.117 -0.023 0.000 1.047 24 I CA 0.258 61.544 61.300 -0.023 0.000 1.381 24 I CB 0.975 38.969 38.000 -0.009 0.000 1.417 24 I HN 0.158 nan 8.210 nan 0.000 0.540 25 T N 3.538 118.075 114.554 -0.028 0.000 2.821 25 T HA 0.548 4.899 4.350 0.001 0.000 0.306 25 T C -2.065 172.621 174.700 -0.024 0.000 1.313 25 T CA -0.620 61.466 62.100 -0.024 0.000 1.012 25 T CB 1.444 70.297 68.868 -0.025 0.000 1.298 25 T HN 0.798 nan 8.240 nan 0.000 0.502 26 D N 1.045 121.437 120.400 -0.013 0.000 2.639 26 D HA 0.392 5.033 4.640 0.001 0.000 0.271 26 D C 0.187 176.491 176.300 0.007 0.000 1.254 26 D CA -0.716 53.281 54.000 -0.004 0.000 0.810 26 D CB 0.290 41.089 40.800 -0.000 0.000 1.351 26 D HN 0.300 nan 8.370 nan 0.000 0.427 27 L N 0.047 121.281 121.223 0.019 0.000 2.127 27 L HA 0.257 4.598 4.340 0.001 0.000 0.203 27 L C 0.306 177.196 176.870 0.033 0.000 1.080 27 L CA 1.672 56.527 54.840 0.025 0.000 0.768 27 L CB -0.941 41.137 42.059 0.033 0.000 0.924 27 L HN 0.765 nan 8.230 nan 0.000 0.444 28 D N -5.229 115.199 120.400 0.047 0.000 2.865 28 D HA 0.066 4.706 4.640 0.001 0.000 0.343 28 D C 0.448 176.790 176.300 0.070 0.000 1.372 28 D CA 0.134 54.173 54.000 0.065 0.000 0.862 28 D CB 0.079 40.932 40.800 0.088 0.000 1.425 28 D HN -0.194 nan 8.370 nan 0.000 0.501 29 S N -1.773 113.984 115.700 0.096 0.000 2.603 29 S HA -0.030 4.441 4.470 0.001 0.000 0.229 29 S C 0.221 174.727 174.600 -0.156 0.000 0.972 29 S CA 0.756 58.950 58.200 -0.010 0.000 0.935 29 S CB -0.647 62.531 63.200 -0.037 0.000 0.769 29 S HN 0.535 nan 8.310 nan 0.000 0.536 30 H N 0.889 119.967 119.070 0.012 0.000 3.058 30 H HA 0.402 4.958 4.556 0.001 0.000 0.266 30 H C 0.819 176.163 175.328 0.026 0.000 1.135 30 H CA 0.154 56.212 56.048 0.016 0.000 1.174 30 H CB 0.655 30.425 29.762 0.013 0.000 1.581 30 H HN 0.508 nan 8.280 nan 0.000 0.553 31 S N 0.187 115.959 115.700 0.119 0.000 2.730 31 S HA 0.734 5.204 4.470 0.001 0.000 0.284 31 S C 0.616 175.266 174.600 0.084 0.000 1.153 31 S CA -0.448 57.811 58.200 0.098 0.000 0.995 31 S CB 1.651 64.898 63.200 0.078 0.000 1.058 31 S HN 0.263 nan 8.310 nan 0.000 0.552 32 A N 0.513 123.399 122.820 0.110 0.000 2.386 32 A HA 0.574 4.895 4.320 0.001 0.000 0.248 32 A C -0.009 177.581 177.584 0.010 0.000 1.082 32 A CA -0.640 51.461 52.037 0.106 0.000 0.789 32 A CB -0.479 18.644 19.000 0.206 0.000 1.025 32 A HN 0.778 nan 8.150 nan 0.000 0.490 33 I N 0.689 121.238 120.570 -0.035 0.000 2.428 33 I HA 0.362 4.532 4.170 0.001 0.000 0.296 33 I C 0.140 176.182 176.117 -0.125 0.000 0.985 33 I CA 0.178 61.443 61.300 -0.058 0.000 1.260 33 I CB 1.963 39.940 38.000 -0.040 0.000 1.389 33 I HN 0.567 nan 8.210 nan 0.000 0.484 34 T N 6.518 121.008 114.554 -0.107 0.000 2.848 34 T HA 0.595 4.946 4.350 0.001 0.000 0.285 34 T C -0.361 174.283 174.700 -0.095 0.000 0.995 34 T CA -0.350 61.665 62.100 -0.141 0.000 0.970 34 T CB 1.159 69.949 68.868 -0.129 0.000 0.976 34 T HN 0.232 nan 8.240 nan 0.000 0.441 35 I N 2.493 123.005 120.570 -0.096 0.000 2.354 35 I HA 0.288 4.458 4.170 0.001 0.000 0.286 35 I C 0.442 176.527 176.117 -0.053 0.000 1.007 35 I CA -0.530 60.737 61.300 -0.056 0.000 1.167 35 I CB 1.430 39.411 38.000 -0.030 0.000 1.320 35 I HN 0.498 nan 8.210 nan 0.000 0.458 36 S N 6.938 122.610 115.700 -0.047 0.000 2.549 36 S HA 0.508 4.978 4.470 0.001 0.000 0.279 36 S C -0.133 174.457 174.600 -0.016 0.000 1.321 36 S CA -0.298 57.877 58.200 -0.041 0.000 1.054 36 S CB 0.520 63.698 63.200 -0.037 0.000 0.899 36 S HN 0.340 nan 8.310 nan 0.000 0.497 37 L N 2.377 123.597 121.223 -0.005 0.000 2.354 37 L HA 0.410 4.750 4.340 0.001 0.000 0.269 37 L C 1.115 177.999 176.870 0.023 0.000 1.005 37 L CA -0.876 53.988 54.840 0.040 0.000 0.819 37 L CB 1.297 43.416 42.059 0.100 0.000 1.311 37 L HN 0.573 nan 8.230 nan 0.000 0.423 38 D N 0.766 121.190 120.400 0.040 0.000 2.182 38 D HA -0.146 4.495 4.640 0.001 0.000 0.193 38 D C 0.643 176.952 176.300 0.016 0.000 0.999 38 D CA 1.842 55.857 54.000 0.025 0.000 0.850 38 D CB 0.264 41.084 40.800 0.034 0.000 0.994 38 D HN 0.447 nan 8.370 nan 0.000 0.450 39 S N -0.248 115.467 115.700 0.024 0.000 2.581 39 S HA 0.312 4.782 4.470 0.001 0.000 0.245 39 S C 0.275 174.873 174.600 -0.004 0.000 1.115 39 S CA -0.210 57.997 58.200 0.010 0.000 1.093 39 S CB 0.799 64.009 63.200 0.017 0.000 0.853 39 S HN 0.151 nan 8.310 nan 0.000 0.479 40 M N 1.346 120.930 119.600 -0.026 0.000 2.622 40 M HA 0.429 4.910 4.480 0.001 0.000 0.276 40 M C -2.900 173.306 176.300 -0.158 0.000 1.265 40 M CA -2.032 53.218 55.300 -0.083 0.000 0.850 40 M CB 1.949 34.502 32.600 -0.078 0.000 1.720 40 M HN -0.131 nan 8.290 nan 0.000 0.465 41 P HA 0.201 nan 4.420 nan 0.000 0.270 41 P C -1.077 176.068 177.300 -0.258 0.000 1.223 41 P CA -0.214 62.666 63.100 -0.368 0.000 0.785 41 P CB 0.342 31.613 31.700 -0.715 0.000 0.923 42 A N 2.298 124.989 122.820 -0.215 0.000 2.386 42 A HA 0.321 4.641 4.320 0.001 0.000 0.248 42 A C 0.143 177.615 177.584 -0.187 0.000 1.082 42 A CA -0.308 51.630 52.037 -0.165 0.000 0.789 42 A CB -0.411 18.490 19.000 -0.165 0.000 1.025 42 A HN 0.494 nan 8.150 nan 0.000 0.490 43 I N 2.361 122.857 120.570 -0.124 0.000 2.342 43 I HA 0.155 4.326 4.170 0.001 0.000 0.291 43 I C -0.118 175.809 176.117 -0.316 0.000 1.010 43 I CA -0.248 60.980 61.300 -0.120 0.000 1.308 43 I CB 0.823 38.839 38.000 0.026 0.000 1.400 43 I HN 0.578 nan 8.210 nan 0.000 0.488 44 N N 8.018 126.344 118.700 -0.624 0.000 2.405 44 N HA 0.630 5.370 4.740 0.001 0.000 0.299 44 N C -0.830 174.186 175.510 -0.823 0.000 1.075 44 N CA -0.418 52.035 53.050 -0.994 0.000 0.884 44 N CB 2.620 39.856 38.487 -2.085 0.000 1.194 44 N HN 0.392 nan 8.380 nan 0.000 0.491 45 I N 0.831 121.122 120.570 -0.465 0.000 2.571 45 I HA 0.612 4.783 4.170 0.001 0.000 0.289 45 I C -0.682 175.481 176.117 0.077 0.000 1.115 45 I CA -0.756 60.489 61.300 -0.093 0.000 1.045 45 I CB 1.967 39.960 38.000 -0.011 0.000 1.238 45 I HN 0.469 nan 8.210 nan 0.000 0.424 46 A N 5.863 128.843 122.820 0.266 0.000 2.612 46 A HA 0.707 5.027 4.320 0.001 0.000 0.293 46 A C -1.827 175.846 177.584 0.147 0.000 1.075 46 A CA -0.529 51.645 52.037 0.228 0.000 0.680 46 A CB 1.986 21.207 19.000 0.370 0.000 1.279 46 A HN 0.529 nan 8.150 nan 0.000 0.411 47 L N 1.994 123.264 121.223 0.079 0.000 2.278 47 L HA 0.464 4.804 4.340 0.001 0.000 0.287 47 L C -0.735 176.157 176.870 0.036 0.000 1.072 47 L CA 0.059 54.925 54.840 0.042 0.000 0.819 47 L CB 0.684 42.751 42.059 0.014 0.000 1.176 47 L HN 0.459 nan 8.230 nan 0.000 0.435 48 V N 5.572 125.499 119.914 0.022 0.000 2.376 48 V HA 0.353 4.473 4.120 0.001 0.000 0.287 48 V C 0.131 176.223 176.094 -0.003 0.000 1.015 48 V CA -0.899 61.396 62.300 -0.008 0.000 0.834 48 V CB 1.236 33.028 31.823 -0.050 0.000 1.001 48 V HN 0.824 nan 8.190 nan 0.000 0.428 49 N N 4.429 123.128 118.700 -0.001 0.000 2.714 49 N HA -0.175 4.566 4.740 0.001 0.000 0.253 49 N C 0.616 176.133 175.510 0.011 0.000 1.024 49 N CA 1.151 54.204 53.050 0.004 0.000 0.726 49 N CB -0.536 37.950 38.487 -0.002 0.000 0.908 49 N HN 0.953 nan 8.380 nan 0.000 0.542 50 E N -2.745 117.463 120.200 0.014 0.000 3.170 50 E HA -0.267 4.083 4.350 0.001 0.000 0.284 50 E C -0.365 176.247 176.600 0.020 0.000 0.967 50 E CA 1.050 57.460 56.400 0.017 0.000 0.919 50 E CB -1.025 28.686 29.700 0.019 0.000 1.469 50 E HN 0.690 nan 8.360 nan 0.000 0.444 51 Q N -0.107 119.706 119.800 0.022 0.000 2.375 51 Q HA 0.495 4.835 4.340 0.001 0.000 0.271 51 Q C -0.229 175.796 176.000 0.043 0.000 1.074 51 Q CA -0.696 55.127 55.803 0.033 0.000 0.808 51 Q CB 2.777 31.539 28.738 0.040 0.000 1.327 51 Q HN -0.077 nan 8.270 nan 0.000 0.441 52 V N 3.335 123.282 119.914 0.056 0.000 2.455 52 V HA 0.258 4.378 4.120 0.001 0.000 0.273 52 V C 0.045 176.215 176.094 0.126 0.000 1.045 52 V CA 0.092 62.443 62.300 0.085 0.000 0.976 52 V CB 0.835 32.710 31.823 0.086 0.000 0.993 52 V HN 0.713 nan 8.190 nan 0.000 0.475 53 M N 6.279 125.966 119.600 0.146 0.000 2.383 53 M HA 0.638 5.119 4.480 0.001 0.000 0.325 53 M C -1.640 174.801 176.300 0.235 0.000 1.092 53 M CA -0.599 54.800 55.300 0.164 0.000 0.961 53 M CB 1.639 34.312 32.600 0.121 0.000 1.672 53 M HN 0.482 nan 8.290 nan 0.000 0.438 54 L N 4.882 126.145 121.223 0.067 0.000 2.346 54 L HA 0.755 5.095 4.340 0.001 0.000 0.276 54 L C -1.429 175.433 176.870 -0.013 0.000 1.006 54 L CA -0.263 54.453 54.840 -0.207 0.000 0.817 54 L CB 1.587 43.138 42.059 -0.847 0.000 1.272 54 L HN 0.873 nan 8.230 nan 0.000 0.421 55 W N 2.833 124.029 121.300 -0.172 0.000 3.213 55 W HA 0.883 5.543 4.660 0.001 0.000 0.318 55 W C -1.811 174.820 176.519 0.187 0.000 1.248 55 W CA -1.095 56.309 57.345 0.099 0.000 1.187 55 W CB 1.360 30.844 29.460 0.040 0.000 1.403 55 W HN 0.628 nan 8.180 nan 0.000 0.556 56 A N 2.958 125.992 122.820 0.358 0.000 2.455 56 A HA 0.599 4.919 4.320 0.001 0.000 0.300 56 A C -1.576 176.062 177.584 0.091 0.000 1.040 56 A CA -0.964 51.113 52.037 0.066 0.000 0.697 56 A CB 1.311 20.351 19.000 0.066 0.000 1.265 56 A HN 0.607 nan 8.150 nan 0.000 0.407 57 N N 1.684 120.291 118.700 -0.155 0.000 2.457 57 N HA 0.478 5.218 4.740 0.001 0.000 0.250 57 N C -1.467 173.909 175.510 -0.223 0.000 0.982 57 N CA 0.274 53.221 53.050 -0.172 0.000 0.941 57 N CB 0.638 38.758 38.487 -0.612 0.000 1.120 57 N HN 0.510 nan 8.380 nan 0.000 0.505 58 F N 0.369 120.381 119.950 0.103 0.000 2.399 58 F HA 0.203 4.730 4.527 0.000 0.000 0.334 58 F C 0.984 176.966 175.800 0.304 0.000 1.097 58 F CA -0.879 57.208 58.000 0.145 0.000 1.076 58 F CB 0.956 39.996 39.000 0.066 0.000 1.162 58 F HN 0.185 nan 8.300 nan 0.000 0.495 59 D N 2.242 122.884 120.400 0.403 0.000 2.487 59 D HA 0.185 4.825 4.640 0.001 0.000 0.243 59 D C 0.037 176.442 176.300 0.175 0.000 1.154 59 D CA 0.254 54.402 54.000 0.247 0.000 0.876 59 D CB 0.824 41.706 40.800 0.138 0.000 1.161 59 D HN 0.591 nan 8.370 nan 0.000 0.478 60 A N 4.676 127.546 122.820 0.083 0.000 2.488 60 A HA 0.334 4.654 4.320 0.001 0.000 0.249 60 A C -1.783 175.822 177.584 0.035 0.000 1.083 60 A CA -0.886 51.188 52.037 0.063 0.000 0.768 60 A CB -0.176 18.837 19.000 0.021 0.000 1.017 60 A HN 0.385 nan 8.150 nan 0.000 0.496 61 P HA 0.252 nan 4.420 nan 0.000 0.276 61 P C 0.129 177.432 177.300 0.006 0.000 1.244 61 P CA -0.302 62.807 63.100 0.017 0.000 0.801 61 P CB 0.903 32.608 31.700 0.008 0.000 1.006 62 S N -0.287 115.415 115.700 0.003 0.000 2.596 62 S HA -0.017 4.453 4.470 0.001 0.000 0.260 62 S C 1.071 175.670 174.600 -0.000 0.000 1.336 62 S CA 0.105 58.305 58.200 -0.000 0.000 0.993 62 S CB 0.227 63.426 63.200 -0.001 0.000 0.923 62 S HN 0.537 nan 8.310 nan 0.000 0.567 63 D N 0.305 120.704 120.400 -0.001 0.000 2.144 63 D HA -0.121 4.520 4.640 0.001 0.000 0.199 63 D C 1.616 177.916 176.300 -0.001 0.000 0.984 63 D CA 1.281 55.280 54.000 -0.001 0.000 0.834 63 D CB -0.295 40.504 40.800 -0.001 0.000 0.955 63 D HN 0.341 nan 8.370 nan 0.000 0.465 64 V N 0.050 119.963 119.914 -0.001 0.000 2.427 64 V HA -0.186 3.935 4.120 0.001 0.000 0.248 64 V C 2.354 178.448 176.094 0.000 0.000 1.051 64 V CA 1.631 63.930 62.300 -0.000 0.000 1.048 64 V CB -0.545 31.278 31.823 -0.001 0.000 0.666 64 V HN 0.152 nan 8.190 nan 0.000 0.456 65 K N 0.323 120.723 120.400 0.000 0.000 2.097 65 K HA -0.130 4.190 4.320 0.001 0.000 0.205 65 K C 1.825 178.424 176.600 -0.002 0.000 1.050 65 K CA 1.395 57.682 56.287 -0.000 0.000 0.938 65 K CB -0.624 31.877 32.500 0.001 0.000 0.718 65 K HN 0.289 nan 8.250 nan 0.000 0.442 66 L N 1.267 122.488 121.223 -0.003 0.000 2.093 66 L HA -0.102 4.239 4.340 0.001 0.000 0.208 66 L C 2.054 178.925 176.870 0.001 0.000 1.085 66 L CA 1.690 56.527 54.840 -0.005 0.000 0.755 66 L CB -0.523 41.534 42.059 -0.004 0.000 0.904 66 L HN 0.310 nan 8.230 nan 0.000 0.435 67 Q N -1.221 118.581 119.800 0.003 0.000 2.096 67 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 67 Q C 2.233 178.240 176.000 0.011 0.000 0.982 67 Q CA 2.044 57.851 55.803 0.006 0.000 0.850 67 Q CB -0.195 28.544 28.738 0.002 0.000 0.901 67 Q HN 0.719 nan 8.270 nan 0.000 0.422 68 S N -1.087 114.618 115.700 0.009 0.000 2.446 68 S HA 0.051 4.521 4.470 0.001 0.000 0.225 68 S C 1.855 176.470 174.600 0.024 0.000 1.016 68 S CA 0.738 58.946 58.200 0.013 0.000 0.943 68 S CB 0.219 63.423 63.200 0.007 0.000 0.786 68 S HN 0.046 nan 8.310 nan 0.000 0.508 69 S N 1.088 116.796 115.700 0.014 0.000 2.524 69 S HA 0.521 4.992 4.470 0.001 0.000 0.215 69 S C 1.992 176.596 174.600 0.007 0.000 0.986 69 S CA 0.277 58.480 58.200 0.005 0.000 0.911 69 S CB -0.002 63.184 63.200 -0.022 0.000 0.805 69 S HN 0.681 nan 8.310 nan 0.000 0.501 70 A N 1.041 123.875 122.820 0.023 0.000 1.892 70 A HA -0.215 4.106 4.320 0.001 0.000 0.218 70 A C 1.773 179.384 177.584 0.045 0.000 1.188 70 A CA 1.784 53.835 52.037 0.022 0.000 0.631 70 A CB -1.047 17.973 19.000 0.033 0.000 0.822 70 A HN 0.653 nan 8.150 nan 0.000 0.447 71 Y N 0.845 121.125 120.300 -0.034 0.000 2.128 71 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 71 Y C 2.227 178.104 175.900 -0.039 0.000 1.154 71 Y CA 2.266 60.346 58.100 -0.032 0.000 1.149 71 Y CB -0.409 38.035 38.460 -0.026 0.000 0.976 71 Y HN 0.468 nan 8.280 nan 0.000 0.505 72 N N 0.109 118.713 118.700 -0.160 0.000 2.188 72 N HA -0.166 4.575 4.740 0.001 0.000 0.184 72 N C 1.693 177.067 175.510 -0.225 0.000 1.018 72 N CA 1.525 54.428 53.050 -0.245 0.000 0.858 72 N CB -0.128 38.298 38.487 -0.102 0.000 0.989 72 N HN 0.359 nan 8.380 nan 0.000 0.426 73 I N 0.633 121.106 120.570 -0.160 0.000 2.286 73 I HA -0.205 3.965 4.170 0.001 0.000 0.245 73 I C 2.143 178.166 176.117 -0.157 0.000 1.104 73 I CA 0.752 61.958 61.300 -0.156 0.000 1.397 73 I CB -0.100 37.827 38.000 -0.121 0.000 1.072 73 I HN 0.199 nan 8.210 nan 0.000 0.417 74 L N 0.506 121.639 121.223 -0.149 0.000 2.046 74 L HA -0.255 4.085 4.340 0.001 0.000 0.208 74 L C 2.232 179.000 176.870 -0.169 0.000 1.077 74 L CA 1.681 56.444 54.840 -0.128 0.000 0.747 74 L CB -0.418 41.593 42.059 -0.080 0.000 0.896 74 L HN 0.303 nan 8.230 nan 0.000 0.432 75 N N -0.284 118.245 118.700 -0.283 0.000 2.104 75 N HA -0.230 4.510 4.740 0.001 0.000 0.190 75 N C 1.575 176.979 175.510 -0.177 0.000 1.024 75 N CA 1.115 54.000 53.050 -0.275 0.000 0.853 75 N CB -0.195 38.031 38.487 -0.436 0.000 1.008 75 N HN 0.168 nan 8.380 nan 0.000 0.424 76 L N 0.293 121.409 121.223 -0.179 0.000 2.017 76 L HA -0.020 4.321 4.340 0.001 0.000 0.208 76 L C 1.922 178.726 176.870 -0.110 0.000 1.073 76 L CA 1.604 56.358 54.840 -0.142 0.000 0.745 76 L CB -0.497 41.460 42.059 -0.170 0.000 0.894 76 L HN 0.237 nan 8.230 nan 0.000 0.432 77 M N -1.165 118.368 119.600 -0.112 0.000 2.159 77 M HA -0.204 4.276 4.480 0.001 0.000 0.263 77 M C 1.925 178.193 176.300 -0.053 0.000 1.063 77 M CA 1.643 56.893 55.300 -0.084 0.000 1.110 77 M CB -0.291 32.259 32.600 -0.084 0.000 1.374 77 M HN 0.273 nan 8.290 nan 0.000 0.411 78 L N -0.688 120.501 121.223 -0.057 0.000 2.599 78 L HA 0.076 4.416 4.340 0.001 0.000 0.230 78 L C 0.514 177.375 176.870 -0.016 0.000 1.141 78 L CA -0.280 54.539 54.840 -0.034 0.000 0.877 78 L CB -0.282 41.752 42.059 -0.041 0.000 1.009 78 L HN 0.304 nan 8.230 nan 0.000 0.447 79 M N 0.710 120.300 119.600 -0.015 0.000 2.188 79 M HA 0.082 4.562 4.480 0.001 0.000 0.354 79 M C 0.012 176.347 176.300 0.059 0.000 1.342 79 M CA -0.121 55.186 55.300 0.012 0.000 1.117 79 M CB 0.350 32.957 32.600 0.012 0.000 1.670 79 M HN 0.052 nan 8.290 nan 0.000 0.466 80 N N 2.239 120.973 118.700 0.057 0.000 2.453 80 N HA 0.213 4.954 4.740 0.001 0.000 0.253 80 N C -1.356 174.248 175.510 0.158 0.000 1.252 80 N CA 0.362 53.462 53.050 0.084 0.000 0.917 80 N CB 0.559 39.065 38.487 0.032 0.000 1.117 80 N HN 0.455 nan 8.380 nan 0.000 0.442 81 F N 0.524 120.476 119.950 0.004 0.000 2.659 81 F HA 0.222 4.750 4.527 0.001 0.000 0.342 81 F C 0.961 176.744 175.800 -0.028 0.000 1.168 81 F CA -0.496 57.521 58.000 0.028 0.000 1.003 81 F CB 0.820 39.875 39.000 0.091 0.000 1.267 81 F HN 0.361 nan 8.300 nan 0.000 0.463 82 S N 3.378 118.807 115.700 -0.450 0.000 2.442 82 S HA -0.187 4.284 4.470 0.001 0.000 0.236 82 S C 1.178 175.453 174.600 -0.542 0.000 1.007 82 S CA 1.217 59.097 58.200 -0.534 0.000 0.965 82 S CB -0.319 62.406 63.200 -0.792 0.000 0.773 82 S HN 0.761 nan 8.310 nan 0.000 0.504 83 Y N 1.112 121.222 120.300 -0.316 0.000 2.482 83 Y HA 0.326 4.876 4.550 0.001 0.000 0.270 83 Y C 1.387 177.469 175.900 0.303 0.000 1.152 83 Y CA -0.312 57.718 58.100 -0.117 0.000 1.292 83 Y CB 0.016 38.291 38.460 -0.309 0.000 1.070 83 Y HN 0.098 nan 8.280 nan 0.000 0.528 84 S N 0.248 116.246 115.700 0.496 0.000 2.584 84 S HA 0.093 4.564 4.470 0.001 0.000 0.273 84 S C 1.250 176.012 174.600 0.269 0.000 1.311 84 S CA -0.549 57.902 58.200 0.419 0.000 1.034 84 S CB 0.653 64.103 63.200 0.416 0.000 0.939 84 S HN 0.313 nan 8.310 nan 0.000 0.513 85 I N 3.794 124.492 120.570 0.213 0.000 2.454 85 I HA -0.114 4.056 4.170 0.001 0.000 0.254 85 I C 1.491 177.680 176.117 0.120 0.000 1.156 85 I CA 1.784 63.174 61.300 0.151 0.000 1.433 85 I CB -0.408 37.663 38.000 0.118 0.000 1.082 85 I HN 0.901 nan 8.210 nan 0.000 0.432 86 N N -0.783 117.992 118.700 0.124 0.000 2.204 86 N HA 0.043 4.784 4.740 0.001 0.000 0.219 86 N C 0.704 176.274 175.510 0.100 0.000 1.151 86 N CA 0.278 53.385 53.050 0.095 0.000 0.867 86 N CB 0.210 38.743 38.487 0.077 0.000 1.043 86 N HN 0.306 nan 8.380 nan 0.000 0.516 87 E N -0.150 120.131 120.200 0.134 0.000 3.496 87 E HA -0.174 4.177 4.350 0.001 0.000 0.300 87 E C -1.042 175.655 176.600 0.162 0.000 0.877 87 E CA 0.545 57.024 56.400 0.132 0.000 1.050 87 E CB -0.755 28.990 29.700 0.075 0.000 1.532 87 E HN 0.523 nan 8.360 nan 0.000 0.447 88 L N -0.498 120.823 121.223 0.163 0.000 2.359 88 L HA 0.637 4.977 4.340 0.001 0.000 0.256 88 L C -0.127 176.787 176.870 0.074 0.000 1.026 88 L CA -1.266 53.648 54.840 0.123 0.000 0.828 88 L CB 1.956 44.050 42.059 0.059 0.000 1.406 88 L HN -0.218 nan 8.230 nan 0.000 0.413 89 V N 0.542 120.449 119.914 -0.011 0.000 2.472 89 V HA 0.310 4.431 4.120 0.001 0.000 0.290 89 V C -0.197 175.889 176.094 -0.013 0.000 1.037 89 V CA -0.602 61.651 62.300 -0.079 0.000 0.908 89 V CB 1.566 33.282 31.823 -0.178 0.000 0.985 89 V HN 0.684 nan 8.190 nan 0.000 0.454 90 E N 3.005 123.229 120.200 0.041 0.000 2.248 90 E HA 0.600 4.950 4.350 0.001 0.000 0.272 90 E C -1.168 175.442 176.600 0.017 0.000 1.008 90 E CA -0.808 55.597 56.400 0.008 0.000 0.856 90 E CB 2.081 31.827 29.700 0.077 0.000 1.120 90 E HN 0.379 nan 8.360 nan 0.000 0.397 91 L N 2.694 123.851 121.223 -0.110 0.000 2.376 91 L HA 0.310 4.651 4.340 0.001 0.000 0.275 91 L C -1.394 175.382 176.870 -0.156 0.000 0.987 91 L CA -0.283 54.526 54.840 -0.053 0.000 0.828 91 L CB 0.920 42.938 42.059 -0.069 0.000 1.249 91 L HN 0.555 nan 8.230 nan 0.000 0.409 92 H N 4.141 123.241 119.070 0.050 0.000 2.622 92 H HA 0.476 5.033 4.556 0.001 0.000 0.363 92 H C -0.553 174.815 175.328 0.066 0.000 1.151 92 H CA -0.934 55.143 56.048 0.047 0.000 1.184 92 H CB 2.167 31.955 29.762 0.043 0.000 1.643 92 H HN 0.435 nan 8.280 nan 0.000 0.531 93 R N 1.052 121.655 120.500 0.171 0.000 2.340 93 R HA 0.204 4.544 4.340 0.001 0.000 0.300 93 R C -0.286 176.107 176.300 0.154 0.000 1.069 93 R CA -0.105 56.075 56.100 0.135 0.000 0.984 93 R CB 0.906 31.256 30.300 0.083 0.000 1.003 93 R HN 0.406 nan 8.270 nan 0.000 0.459 94 S N 2.770 118.570 115.700 0.167 0.000 2.721 94 S HA 0.140 4.611 4.470 0.001 0.000 0.264 94 S C -0.449 174.264 174.600 0.190 0.000 1.161 94 S CA -0.540 57.756 58.200 0.159 0.000 1.113 94 S CB 0.298 63.599 63.200 0.169 0.000 1.079 94 S HN 0.862 nan 8.310 nan 0.000 0.479 95 D N 2.795 123.263 120.400 0.113 0.000 3.608 95 D HA -0.274 4.367 4.640 0.001 0.000 0.152 95 D C 0.741 177.042 176.300 0.001 0.000 0.971 95 D CA 2.186 56.230 54.000 0.074 0.000 1.072 95 D CB -0.640 40.235 40.800 0.126 0.000 0.507 95 D HN 0.768 nan 8.370 nan 0.000 0.520 96 E N -0.002 120.105 120.200 -0.155 0.000 2.403 96 E HA 0.074 4.424 4.350 0.001 0.000 0.187 96 E C -0.271 176.030 176.600 -0.499 0.000 1.073 96 E CA 0.091 56.279 56.400 -0.353 0.000 0.888 96 E CB -0.052 29.375 29.700 -0.454 0.000 1.035 96 E HN 0.449 nan 8.360 nan 0.000 0.471 97 Y N -0.368 119.977 120.300 0.075 0.000 2.602 97 Y HA 0.473 5.023 4.550 0.000 0.000 0.342 97 Y C -0.507 175.465 175.900 0.119 0.000 1.029 97 Y CA -1.482 56.681 58.100 0.105 0.000 1.080 97 Y CB 1.268 39.801 38.460 0.122 0.000 1.284 97 Y HN -0.067 nan 8.280 nan 0.000 0.485 98 L N 1.995 123.422 121.223 0.341 0.000 2.280 98 L HA 0.418 4.758 4.340 0.001 0.000 0.287 98 L C -0.599 176.468 176.870 0.329 0.000 1.023 98 L CA -0.364 54.622 54.840 0.243 0.000 0.819 98 L CB 1.354 43.499 42.059 0.143 0.000 1.212 98 L HN 0.617 nan 8.230 nan 0.000 0.420 99 Q N 3.427 123.403 119.800 0.294 0.000 2.333 99 Q HA 0.424 4.765 4.340 0.001 0.000 0.265 99 Q C -1.408 174.784 176.000 0.319 0.000 0.989 99 Q CA -0.928 55.075 55.803 0.333 0.000 0.842 99 Q CB 1.659 30.568 28.738 0.285 0.000 1.262 99 Q HN 0.482 nan 8.270 nan 0.000 0.451 100 L N 4.618 126.052 121.223 0.352 0.000 2.290 100 L HA 0.464 4.805 4.340 0.001 0.000 0.284 100 L C -0.652 176.496 176.870 0.464 0.000 1.078 100 L CA 0.513 55.522 54.840 0.282 0.000 0.815 100 L CB 1.019 43.159 42.059 0.134 0.000 1.162 100 L HN 0.654 nan 8.230 nan 0.000 0.435 101 R N 3.570 124.309 120.500 0.400 0.000 2.626 101 R HA 0.782 5.122 4.340 0.001 0.000 0.274 101 R C -2.257 174.187 176.300 0.240 0.000 1.031 101 R CA -0.605 55.713 56.100 0.362 0.000 0.898 101 R CB 2.126 32.580 30.300 0.256 0.000 1.222 101 R HN 0.460 nan 8.270 nan 0.000 0.455 102 V N 4.376 124.368 119.914 0.130 0.000 2.932 102 V HA 0.526 4.646 4.120 0.001 0.000 0.307 102 V C -1.479 174.652 176.094 0.061 0.000 1.147 102 V CA -0.581 61.750 62.300 0.051 0.000 0.951 102 V CB 2.478 34.248 31.823 -0.090 0.000 1.031 102 V HN 0.564 nan 8.190 nan 0.000 0.426 103 V N 7.080 127.056 119.914 0.103 0.000 2.398 103 V HA 0.533 4.653 4.120 0.001 0.000 0.286 103 V C -0.133 176.069 176.094 0.180 0.000 1.026 103 V CA -0.648 61.722 62.300 0.117 0.000 0.868 103 V CB 1.525 33.404 31.823 0.092 0.000 0.982 103 V HN 0.637 nan 8.190 nan 0.000 0.443 104 I N 4.165 124.859 120.570 0.207 0.000 2.440 104 I HA 0.350 4.520 4.170 0.001 0.000 0.294 104 I C 0.617 176.883 176.117 0.249 0.000 0.995 104 I CA -0.668 60.813 61.300 0.301 0.000 1.306 104 I CB 1.119 39.328 38.000 0.348 0.000 1.407 104 I HN 0.593 nan 8.210 nan 0.000 0.501 105 K N 3.193 123.777 120.400 0.307 0.000 2.355 105 K HA -0.037 4.283 4.320 0.001 0.000 0.270 105 K C 0.688 177.310 176.600 0.036 0.000 1.003 105 K CA -0.034 56.343 56.287 0.150 0.000 0.957 105 K CB 0.607 33.183 32.500 0.127 0.000 0.939 105 K HN 0.479 nan 8.250 nan 0.000 0.482 106 D N 2.103 122.491 120.400 -0.020 0.000 2.265 106 D HA -0.164 4.477 4.640 0.001 0.000 0.208 106 D C 0.426 176.658 176.300 -0.113 0.000 0.977 106 D CA 1.500 55.473 54.000 -0.045 0.000 0.871 106 D CB 0.167 40.992 40.800 0.042 0.000 0.925 106 D HN 0.537 nan 8.370 nan 0.000 0.485 107 D N -1.278 118.956 120.400 -0.277 0.000 2.265 107 D HA -0.180 4.461 4.640 0.001 0.000 0.208 107 D C 0.541 176.611 176.300 -0.382 0.000 0.977 107 D CA 0.926 54.670 54.000 -0.427 0.000 0.871 107 D CB -0.037 40.251 40.800 -0.853 0.000 0.925 107 D HN 0.476 nan 8.370 nan 0.000 0.485 108 Y N -0.787 119.579 120.300 0.110 0.000 2.584 108 Y HA 0.246 4.797 4.550 0.001 0.000 0.254 108 Y C 1.196 177.138 175.900 0.070 0.000 1.177 108 Y CA -0.535 57.644 58.100 0.131 0.000 1.216 108 Y CB 0.142 38.737 38.460 0.225 0.000 1.172 108 Y HN -0.072 nan 8.280 nan 0.000 0.529 109 V N -3.713 116.137 119.914 -0.108 0.000 3.121 109 V HA 0.301 4.422 4.120 0.001 0.000 0.344 109 V C 0.435 176.210 176.094 -0.533 0.000 1.390 109 V CA 0.262 62.367 62.300 -0.326 0.000 1.177 109 V CB -0.417 31.191 31.823 -0.359 0.000 1.163 109 V HN 0.328 nan 8.190 nan 0.000 0.484 110 H N -0.241 118.831 119.070 0.004 0.000 3.058 110 H HA 0.449 5.005 4.556 0.001 0.000 0.266 110 H C -0.537 174.794 175.328 0.006 0.000 1.135 110 H CA 0.051 56.089 56.048 -0.016 0.000 1.174 110 H CB 1.136 30.892 29.762 -0.011 0.000 1.581 110 H HN 0.526 nan 8.280 nan 0.000 0.553 111 D N 0.151 120.616 120.400 0.108 0.000 2.575 111 D HA 0.174 4.814 4.640 0.001 0.000 0.250 111 D C 1.319 177.683 176.300 0.108 0.000 1.279 111 D CA -0.489 53.574 54.000 0.105 0.000 0.925 111 D CB 1.431 42.310 40.800 0.131 0.000 1.261 111 D HN 0.253 nan 8.370 nan 0.000 0.567 112 G N 3.031 111.877 108.800 0.076 0.000 2.448 112 G HA2 -0.190 3.771 3.960 0.001 0.000 0.219 112 G HA3 -0.190 3.771 3.960 0.001 0.000 0.219 112 G C 1.565 176.538 174.900 0.123 0.000 1.127 112 G CA 0.554 45.715 45.100 0.103 0.000 0.766 112 G HN 0.612 nan 8.290 nan 0.000 0.552 113 I N 0.163 120.785 120.570 0.086 0.000 2.286 113 I HA -0.100 4.071 4.170 0.001 0.000 0.245 113 I C 2.661 178.811 176.117 0.056 0.000 1.104 113 I CA 0.320 61.658 61.300 0.063 0.000 1.397 113 I CB -0.170 37.858 38.000 0.046 0.000 1.072 113 I HN 0.011 nan 8.210 nan 0.000 0.417 114 V N 0.418 120.382 119.914 0.083 0.000 2.358 114 V HA -0.272 3.848 4.120 0.001 0.000 0.246 114 V C 2.273 178.358 176.094 -0.016 0.000 1.047 114 V CA 1.752 64.083 62.300 0.051 0.000 1.035 114 V CB -0.625 31.286 31.823 0.146 0.000 0.658 114 V HN 0.326 nan 8.190 nan 0.000 0.452 115 F N 1.298 121.207 119.950 -0.069 0.000 2.269 115 F HA -0.090 4.438 4.527 0.001 0.000 0.301 115 F C 2.233 177.984 175.800 -0.082 0.000 1.082 115 F CA 0.935 58.880 58.000 -0.090 0.000 1.360 115 F CB -0.388 38.588 39.000 -0.040 0.000 1.041 115 F HN 0.082 nan 8.300 nan 0.000 0.512 116 A N -0.239 122.596 122.820 0.025 0.000 1.902 116 A HA -0.244 4.077 4.320 0.001 0.000 0.217 116 A C 2.069 179.601 177.584 -0.087 0.000 1.181 116 A CA 1.880 53.905 52.037 -0.020 0.000 0.623 116 A CB -0.812 18.199 19.000 0.019 0.000 0.818 116 A HN 0.410 nan 8.150 nan 0.000 0.443 117 E N 0.287 120.409 120.200 -0.130 0.000 2.106 117 E HA -0.109 4.242 4.350 0.001 0.000 0.192 117 E C 1.678 178.153 176.600 -0.210 0.000 0.984 117 E CA 1.242 57.571 56.400 -0.118 0.000 0.806 117 E CB -0.401 29.222 29.700 -0.129 0.000 0.750 117 E HN 0.646 nan 8.360 nan 0.000 0.458 118 I N 0.091 120.365 120.570 -0.493 0.000 2.179 118 I HA -0.279 3.892 4.170 0.001 0.000 0.242 118 I C 2.272 178.277 176.117 -0.186 0.000 1.088 118 I CA 0.954 61.949 61.300 -0.508 0.000 1.357 118 I CB -0.261 37.279 38.000 -0.766 0.000 1.051 118 I HN 0.165 nan 8.210 nan 0.000 0.409 119 L N -0.203 120.838 121.223 -0.302 0.000 2.046 119 L HA -0.264 4.076 4.340 0.001 0.000 0.208 119 L C 2.734 179.677 176.870 0.121 0.000 1.077 119 L CA 1.498 56.279 54.840 -0.099 0.000 0.747 119 L CB -0.825 41.157 42.059 -0.128 0.000 0.896 119 L HN 0.341 nan 8.230 nan 0.000 0.432 120 H N 0.324 119.396 119.070 0.002 0.000 2.353 120 H HA -0.169 4.388 4.556 0.001 0.000 0.300 120 H C 2.111 177.542 175.328 0.171 0.000 1.090 120 H CA 1.945 58.030 56.048 0.061 0.000 1.327 120 H CB 0.145 29.907 29.762 0.000 0.000 1.383 120 H HN 0.311 nan 8.280 nan 0.000 0.508 121 E N -0.870 119.385 120.200 0.092 0.000 2.107 121 E HA -0.132 4.218 4.350 0.001 0.000 0.191 121 E C 1.905 178.654 176.600 0.248 0.000 0.982 121 E CA 0.802 57.280 56.400 0.131 0.000 0.809 121 E CB -0.210 29.640 29.700 0.249 0.000 0.756 121 E HN 0.466 nan 8.360 nan 0.000 0.459 122 F N 0.524 120.577 119.950 0.171 0.000 2.134 122 F HA -0.272 4.255 4.527 0.001 0.000 0.299 122 F C 2.291 178.119 175.800 0.047 0.000 1.097 122 F CA 1.421 59.457 58.000 0.061 0.000 1.264 122 F CB -0.149 38.855 39.000 0.006 0.000 1.001 122 F HN 0.024 nan 8.300 nan 0.000 0.479 123 Y N 1.185 121.506 120.300 0.033 0.000 2.165 123 Y HA -0.293 4.258 4.550 0.000 0.000 0.286 123 Y C 2.463 178.286 175.900 -0.130 0.000 1.155 123 Y CA 2.183 60.254 58.100 -0.048 0.000 1.164 123 Y CB -0.681 37.775 38.460 -0.007 0.000 0.978 123 Y HN 0.171 nan 8.280 nan 0.000 0.513 124 Q N -0.411 119.337 119.800 -0.087 0.000 2.124 124 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 124 Q C 2.229 178.102 176.000 -0.211 0.000 0.977 124 Q CA 1.339 57.039 55.803 -0.171 0.000 0.850 124 Q CB -0.088 28.556 28.738 -0.156 0.000 0.901 124 Q HN 0.392 nan 8.270 nan 0.000 0.429 125 R N 0.200 120.570 120.500 -0.216 0.000 2.092 125 R HA -0.028 4.312 4.340 0.001 0.000 0.231 125 R C 2.082 178.182 176.300 -0.333 0.000 1.119 125 R CA 1.131 57.076 56.100 -0.259 0.000 0.970 125 R CB -0.486 29.637 30.300 -0.295 0.000 0.864 125 R HN 0.390 nan 8.270 nan 0.000 0.440 126 M N 0.584 119.952 119.600 -0.387 0.000 2.117 126 M HA -0.147 4.333 4.480 0.001 0.000 0.262 126 M C 2.032 178.218 176.300 -0.190 0.000 1.065 126 M CA 1.630 56.803 55.300 -0.213 0.000 1.114 126 M CB -0.291 32.201 32.600 -0.181 0.000 1.361 126 M HN 0.149 nan 8.290 nan 0.000 0.408 127 E N 0.536 120.533 120.200 -0.339 0.000 2.085 127 E HA -0.195 4.156 4.350 0.001 0.000 0.194 127 E C 1.915 178.404 176.600 -0.184 0.000 0.994 127 E CA 1.285 57.516 56.400 -0.280 0.000 0.801 127 E CB -0.195 29.314 29.700 -0.318 0.000 0.743 127 E HN 0.529 nan 8.360 nan 0.000 0.453 128 I N 0.602 121.054 120.570 -0.197 0.000 2.179 128 I HA -0.261 3.910 4.170 0.001 0.000 0.242 128 I C 2.472 178.468 176.117 -0.203 0.000 1.088 128 I CA 0.547 61.745 61.300 -0.171 0.000 1.357 128 I CB -0.155 37.747 38.000 -0.164 0.000 1.051 128 I HN 0.141 nan 8.210 nan 0.000 0.409 129 L N 1.246 122.290 121.223 -0.298 0.000 2.046 129 L HA -0.220 4.120 4.340 0.001 0.000 0.208 129 L C 2.109 178.771 176.870 -0.347 0.000 1.077 129 L CA 1.947 56.536 54.840 -0.419 0.000 0.747 129 L CB -1.027 40.580 42.059 -0.754 0.000 0.896 129 L HN 0.217 nan 8.230 nan 0.000 0.432 130 N N -0.396 118.176 118.700 -0.213 0.000 2.149 130 N HA -0.152 4.588 4.740 0.001 0.000 0.188 130 N C 1.849 177.343 175.510 -0.026 0.000 1.019 130 N CA 1.544 54.605 53.050 0.017 0.000 0.857 130 N CB -0.552 38.010 38.487 0.124 0.000 0.997 130 N HN 0.451 nan 8.380 nan 0.000 0.426 131 G N -0.619 108.142 108.800 -0.065 0.000 2.471 131 G HA2 -0.127 3.833 3.960 0.001 0.000 0.219 131 G HA3 -0.127 3.833 3.960 0.001 0.000 0.219 131 G C 1.139 176.010 174.900 -0.048 0.000 1.125 131 G CA 1.163 46.234 45.100 -0.049 0.000 0.775 131 G HN 0.381 nan 8.290 nan 0.000 0.548 132 V N -2.412 117.458 119.914 -0.073 0.000 3.427 132 V HA 0.532 4.653 4.120 0.001 0.000 0.305 132 V C 0.752 176.815 176.094 -0.053 0.000 1.412 132 V CA -0.405 61.858 62.300 -0.061 0.000 1.086 132 V CB -0.331 31.445 31.823 -0.077 0.000 0.964 132 V HN 0.101 nan 8.190 nan 0.000 0.439 133 L N 0.000 121.195 121.223 -0.046 0.000 2.949 133 L HA 0.000 4.340 4.340 0.001 0.000 0.249 133 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 133 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502