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 3p0t_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMASIFTKI INRELPGRFV YEDDDVVAFL TIEPMTQGHT LVVPREEIDN DATA SEQUENCE WQDVDSAAFN RVMGVSQLIG KAVCKAFRTE RSGLIIAGLE VPHLHVHVFP DATA SEQUENCE TRSLSDFGFA NVDRNPSPES LDEAQAKIKA ALAQLA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.912 174.900 0.020 0.000 0.946 -1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 0 S N 0.904 116.618 115.700 0.022 0.000 2.589 0 S HA 0.403 4.873 4.470 0.001 0.000 0.265 0 S C 1.718 176.340 174.600 0.037 0.000 1.342 0 S CA -0.068 58.147 58.200 0.024 0.000 1.005 0 S CB 0.890 64.102 63.200 0.020 0.000 0.909 0 S HN -0.005 nan 8.310 nan 0.000 0.555 1 M N 1.209 120.832 119.600 0.038 0.000 2.159 1 M HA -0.073 4.408 4.480 0.001 0.000 0.263 1 M C 2.499 178.843 176.300 0.073 0.000 1.063 1 M CA 1.933 57.269 55.300 0.060 0.000 1.110 1 M CB -2.197 30.437 32.600 0.056 0.000 1.374 1 M HN 0.960 nan 8.290 nan 0.000 0.411 2 A N -0.706 122.134 122.820 0.033 0.000 1.898 2 A HA -0.127 4.193 4.320 0.001 0.000 0.216 2 A C 2.459 180.096 177.584 0.088 0.000 1.181 2 A CA 2.116 54.166 52.037 0.022 0.000 0.620 2 A CB -0.862 18.131 19.000 -0.013 0.000 0.819 2 A HN 0.494 nan 8.150 nan 0.000 0.442 3 S N -0.262 115.478 115.700 0.067 0.000 2.368 3 S HA -0.115 4.356 4.470 0.001 0.000 0.225 3 S C 1.935 176.578 174.600 0.072 0.000 1.030 3 S CA 1.427 59.666 58.200 0.065 0.000 0.999 3 S CB -0.535 62.689 63.200 0.040 0.000 0.844 3 S HN 0.476 nan 8.310 nan 0.000 0.459 4 I N 0.258 120.870 120.570 0.071 0.000 2.202 4 I HA -0.093 4.077 4.170 0.001 0.000 0.242 4 I C 2.187 178.339 176.117 0.059 0.000 1.091 4 I CA 1.373 62.701 61.300 0.047 0.000 1.368 4 I CB -0.532 37.491 38.000 0.039 0.000 1.058 4 I HN 0.327 nan 8.210 nan 0.000 0.410 5 F N 2.042 121.970 119.950 -0.038 0.000 2.065 5 F HA -0.311 4.217 4.527 0.001 0.000 0.298 5 F C 2.603 178.360 175.800 -0.073 0.000 1.112 5 F CA 2.353 60.328 58.000 -0.042 0.000 1.212 5 F CB -0.662 38.308 39.000 -0.050 0.000 0.975 5 F HN -0.027 nan 8.300 nan 0.000 0.476 6 T N 0.368 115.091 114.554 0.282 0.000 2.720 6 T HA -0.217 4.134 4.350 0.001 0.000 0.268 6 T C 1.925 176.643 174.700 0.029 0.000 1.037 6 T CA 1.838 64.045 62.100 0.179 0.000 1.144 6 T CB -0.287 68.677 68.868 0.159 0.000 0.864 6 T HN 0.260 nan 8.240 nan 0.000 0.444 7 K N 0.446 120.845 120.400 -0.001 0.000 2.097 7 K HA 0.056 4.376 4.320 0.001 0.000 0.206 7 K C 2.224 178.759 176.600 -0.109 0.000 1.049 7 K CA 0.995 57.259 56.287 -0.039 0.000 0.933 7 K CB -0.288 32.196 32.500 -0.027 0.000 0.717 7 K HN 0.324 nan 8.250 nan 0.000 0.442 8 I N 1.508 121.946 120.570 -0.220 0.000 2.142 8 I HA -0.279 3.891 4.170 0.001 0.000 0.240 8 I C 2.365 178.280 176.117 -0.337 0.000 1.078 8 I CA 1.270 62.342 61.300 -0.381 0.000 1.343 8 I CB -0.367 37.165 38.000 -0.781 0.000 1.046 8 I HN 0.186 nan 8.210 nan 0.000 0.405 9 I N -1.179 119.154 120.570 -0.395 0.000 2.394 9 I HA -0.169 4.001 4.170 0.001 0.000 0.251 9 I C 1.445 177.535 176.117 -0.045 0.000 1.136 9 I CA 1.563 62.752 61.300 -0.184 0.000 1.425 9 I CB -0.593 37.305 38.000 -0.171 0.000 1.079 9 I HN 0.160 nan 8.210 nan 0.000 0.425 10 N N 1.768 120.442 118.700 -0.042 0.000 2.461 10 N HA 0.049 4.790 4.740 0.001 0.000 0.188 10 N C -0.030 175.461 175.510 -0.031 0.000 1.134 10 N CA 0.166 53.208 53.050 -0.013 0.000 0.878 10 N CB -0.261 38.231 38.487 0.008 0.000 0.972 10 N HN 0.365 nan 8.380 nan 0.000 0.456 11 R N 0.058 120.530 120.500 -0.047 0.000 3.416 11 R HA -0.202 4.138 4.340 0.001 0.000 0.263 11 R C -0.082 176.195 176.300 -0.038 0.000 1.053 11 R CA 0.610 56.681 56.100 -0.049 0.000 0.705 11 R CB -1.803 28.451 30.300 -0.077 0.000 1.124 11 R HN 0.458 nan 8.270 nan 0.000 0.444 12 E N -0.216 119.962 120.200 -0.036 0.000 2.473 12 E HA 0.206 4.557 4.350 0.001 0.000 0.204 12 E C 0.217 176.799 176.600 -0.029 0.000 0.994 12 E CA 0.315 56.699 56.400 -0.026 0.000 0.945 12 E CB 0.497 30.187 29.700 -0.016 0.000 0.990 12 E HN 0.248 nan 8.360 nan 0.000 0.493 13 L N 1.240 122.437 121.223 -0.043 0.000 2.388 13 L HA 0.449 4.789 4.340 0.001 0.000 0.264 13 L C -2.535 174.307 176.870 -0.047 0.000 0.998 13 L CA -2.533 52.281 54.840 -0.044 0.000 0.817 13 L CB 1.993 44.021 42.059 -0.052 0.000 1.338 13 L HN -0.218 nan 8.230 nan 0.000 0.414 14 P HA 0.199 nan 4.420 nan 0.000 0.268 14 P C -0.503 176.771 177.300 -0.043 0.000 1.204 14 P CA -0.076 63.018 63.100 -0.011 0.000 0.768 14 P CB 0.760 32.456 31.700 -0.005 0.000 0.842 15 G N 1.878 110.678 108.800 -0.001 0.000 2.533 15 G HA2 0.530 4.491 3.960 0.001 0.000 0.304 15 G HA3 0.530 4.491 3.960 0.001 0.000 0.304 15 G C -1.020 173.877 174.900 -0.004 0.000 1.263 15 G CA -0.896 44.108 45.100 -0.159 0.000 0.964 15 G HN 0.291 nan 8.290 nan 0.000 0.479 16 R N 0.836 121.293 120.500 -0.071 0.000 2.522 16 R HA 0.261 4.602 4.340 0.001 0.000 0.290 16 R C -0.847 175.475 176.300 0.037 0.000 1.216 16 R CA -0.302 55.824 56.100 0.044 0.000 1.250 16 R CB 0.377 30.702 30.300 0.041 0.000 1.143 16 R HN 0.335 nan 8.270 nan 0.000 0.553 17 F N 0.933 120.936 119.950 0.089 0.000 2.418 17 F HA 0.015 4.542 4.527 -0.000 0.000 0.341 17 F C 1.660 177.533 175.800 0.123 0.000 1.120 17 F CA -0.257 57.827 58.000 0.140 0.000 1.232 17 F CB 1.154 40.203 39.000 0.082 0.000 1.175 17 F HN 0.194 nan 8.300 nan 0.000 0.569 18 V N -0.085 120.017 119.914 0.313 0.000 3.548 18 V HA 0.355 4.476 4.120 0.001 0.000 0.279 18 V C -0.849 175.422 176.094 0.295 0.000 1.446 18 V CA -0.175 62.272 62.300 0.245 0.000 1.023 18 V CB -0.480 31.456 31.823 0.188 0.000 0.820 18 V HN 0.691 nan 8.190 nan 0.000 0.438 19 Y N 0.684 121.100 120.300 0.193 0.000 2.521 19 Y HA 0.697 5.248 4.550 0.001 0.000 0.332 19 Y C -1.604 174.399 175.900 0.172 0.000 1.121 19 Y CA -0.663 57.522 58.100 0.140 0.000 1.037 19 Y CB 1.699 40.219 38.460 0.100 0.000 1.330 19 Y HN 0.228 nan 8.280 nan 0.000 0.452 20 E N 4.575 124.464 120.200 -0.519 0.000 2.343 20 E HA 0.317 4.668 4.350 0.001 0.000 0.286 20 E C -2.172 174.144 176.600 -0.473 0.000 0.915 20 E CA -0.409 55.835 56.400 -0.260 0.000 0.784 20 E CB 1.758 31.368 29.700 -0.151 0.000 1.251 20 E HN 0.809 nan 8.360 nan 0.000 0.407 21 D N 2.013 122.319 120.400 -0.156 0.000 2.801 21 D HA 0.342 4.982 4.640 0.001 0.000 0.277 21 D C 0.325 176.636 176.300 0.018 0.000 1.125 21 D CA -0.337 53.622 54.000 -0.068 0.000 1.102 21 D CB 0.162 40.990 40.800 0.047 0.000 1.400 21 D HN 0.131 nan 8.370 nan 0.000 0.601 22 D N -1.048 119.372 120.400 0.033 0.000 2.219 22 D HA -0.041 4.600 4.640 0.001 0.000 0.205 22 D C 0.482 176.822 176.300 0.068 0.000 0.970 22 D CA 1.059 55.082 54.000 0.038 0.000 0.851 22 D CB 0.091 40.911 40.800 0.033 0.000 0.943 22 D HN 0.365 nan 8.370 nan 0.000 0.488 23 D N -0.794 119.665 120.400 0.100 0.000 2.455 23 D HA 0.086 4.727 4.640 0.001 0.000 0.228 23 D C 0.132 176.528 176.300 0.160 0.000 1.070 23 D CA 0.245 54.316 54.000 0.119 0.000 0.881 23 D CB 1.894 42.760 40.800 0.108 0.000 1.087 23 D HN -0.028 nan 8.370 nan 0.000 0.498 24 V N 1.659 121.693 119.914 0.200 0.000 2.841 24 V HA 0.432 4.553 4.120 0.001 0.000 0.310 24 V C -0.173 176.117 176.094 0.326 0.000 1.090 24 V CA -1.014 61.433 62.300 0.245 0.000 0.930 24 V CB 2.600 34.550 31.823 0.212 0.000 1.014 24 V HN -0.026 nan 8.190 nan 0.000 0.425 25 V N 0.818 120.930 119.914 0.330 0.000 2.960 25 V HA 1.083 5.203 4.120 0.001 0.000 0.315 25 V C -0.230 176.085 176.094 0.368 0.000 1.087 25 V CA -0.786 61.772 62.300 0.430 0.000 0.982 25 V CB 1.858 33.984 31.823 0.504 0.000 1.039 25 V HN 1.368 nan 8.190 nan 0.000 0.437 26 A N 3.203 126.270 122.820 0.411 0.000 2.422 26 A HA 1.022 5.342 4.320 0.001 0.000 0.302 26 A C -1.020 176.650 177.584 0.143 0.000 1.041 26 A CA -0.555 51.565 52.037 0.138 0.000 0.708 26 A CB 1.473 20.526 19.000 0.089 0.000 1.257 26 A HN 1.963 nan 8.150 nan 0.000 0.414 27 F N -0.168 119.675 119.950 -0.178 0.000 2.645 27 F HA 0.739 5.266 4.527 0.001 0.000 0.310 27 F C -1.165 174.501 175.800 -0.223 0.000 1.102 27 F CA -1.382 56.398 58.000 -0.367 0.000 0.952 27 F CB 0.973 39.372 39.000 -1.001 0.000 1.326 27 F HN 0.423 nan 8.300 nan 0.000 0.456 28 L N 2.015 123.248 121.223 0.017 0.000 2.416 28 L HA 0.291 4.631 4.340 0.001 0.000 0.272 28 L C 0.835 177.692 176.870 -0.021 0.000 1.161 28 L CA -0.223 54.606 54.840 -0.018 0.000 0.845 28 L CB 1.037 43.105 42.059 0.016 0.000 1.119 28 L HN 0.881 nan 8.230 nan 0.000 0.464 29 T N 2.800 117.275 114.554 -0.132 0.000 2.898 29 T HA 0.193 4.544 4.350 0.001 0.000 0.301 29 T C 1.216 175.861 174.700 -0.093 0.000 1.049 29 T CA -0.424 61.592 62.100 -0.140 0.000 1.095 29 T CB 0.441 69.096 68.868 -0.355 0.000 0.976 29 T HN 0.549 nan 8.240 nan 0.000 0.539 30 I N 0.518 121.064 120.570 -0.040 0.000 3.564 30 I HA 0.369 4.539 4.170 0.001 0.000 0.294 30 I C 0.551 176.642 176.117 -0.044 0.000 1.289 30 I CA 0.529 61.811 61.300 -0.031 0.000 1.325 30 I CB 0.017 38.015 38.000 -0.005 0.000 1.039 30 I HN 0.515 nan 8.210 nan 0.000 0.474 31 E N 3.893 124.048 120.200 -0.075 0.000 3.568 31 E HA 0.335 4.685 4.350 0.001 0.000 0.213 31 E C -2.479 174.038 176.600 -0.138 0.000 1.197 31 E CA -1.992 54.370 56.400 -0.065 0.000 1.126 31 E CB 0.885 30.588 29.700 0.004 0.000 1.285 31 E HN 0.304 nan 8.360 nan 0.000 0.418 32 P HA 0.049 nan 4.420 nan 0.000 0.276 32 P C 0.556 177.825 177.300 -0.051 0.000 1.230 32 P CA -0.035 62.995 63.100 -0.116 0.000 0.776 32 P CB 1.210 32.857 31.700 -0.088 0.000 0.888 33 M N 1.086 120.700 119.600 0.024 0.000 2.132 33 M HA -0.030 4.451 4.480 0.001 0.000 0.263 33 M C 1.135 177.224 176.300 -0.351 0.000 1.065 33 M CA 1.779 56.852 55.300 -0.379 0.000 1.122 33 M CB -0.448 31.555 32.600 -0.995 0.000 1.365 33 M HN 0.482 nan 8.290 nan 0.000 0.411 34 T N -3.134 111.233 114.554 -0.311 0.000 2.883 34 T HA 0.295 4.645 4.350 0.001 0.000 0.296 34 T C -0.740 173.836 174.700 -0.207 0.000 1.117 34 T CA -1.060 60.905 62.100 -0.224 0.000 1.006 34 T CB 2.115 70.861 68.868 -0.203 0.000 1.191 34 T HN 0.187 nan 8.240 nan 0.000 0.508 35 Q N -0.010 119.639 119.800 -0.251 0.000 2.300 35 Q HA 0.391 4.731 4.340 0.001 0.000 0.280 35 Q C 1.273 176.859 176.000 -0.690 0.000 1.033 35 Q CA 1.487 57.098 55.803 -0.321 0.000 0.903 35 Q CB -0.253 28.341 28.738 -0.240 0.000 1.195 35 Q HN 1.433 nan 8.270 nan 0.000 0.386 36 G N 2.866 111.393 108.800 -0.456 0.000 2.179 36 G HA2 -0.296 3.664 3.960 0.001 0.000 0.220 36 G HA3 -0.296 3.664 3.960 0.001 0.000 0.220 36 G C -0.138 174.734 174.900 -0.046 0.000 0.990 36 G CA 0.161 45.021 45.100 -0.401 0.000 0.646 36 G HN 0.920 nan 8.290 nan 0.000 0.517 37 H N 1.474 120.470 119.070 -0.124 0.000 3.091 37 H HA 0.442 4.999 4.556 0.001 0.000 0.289 37 H C -0.208 175.125 175.328 0.008 0.000 0.995 37 H CA 0.938 56.982 56.048 -0.006 0.000 1.461 37 H CB 0.379 30.087 29.762 -0.090 0.000 1.510 37 H HN 0.134 nan 8.280 nan 0.000 0.546 38 T N 6.591 121.333 114.554 0.313 0.000 2.885 38 T HA 0.331 4.681 4.350 0.001 0.000 0.285 38 T C -0.235 174.503 174.700 0.064 0.000 1.019 38 T CA -0.810 61.347 62.100 0.095 0.000 1.010 38 T CB 1.166 70.067 68.868 0.055 0.000 1.022 38 T HN 0.464 nan 8.240 nan 0.000 0.466 39 L N 2.576 123.664 121.223 -0.225 0.000 2.282 39 L HA 0.610 4.950 4.340 0.001 0.000 0.288 39 L C -0.535 176.128 176.870 -0.345 0.000 1.033 39 L CA -1.073 53.578 54.840 -0.315 0.000 0.807 39 L CB 1.379 43.104 42.059 -0.557 0.000 1.209 39 L HN 0.293 nan 8.230 nan 0.000 0.423 40 V N 4.524 124.353 119.914 -0.142 0.000 2.370 40 V HA 0.463 4.584 4.120 0.001 0.000 0.279 40 V C -0.027 176.084 176.094 0.028 0.000 1.029 40 V CA -0.508 61.749 62.300 -0.073 0.000 0.870 40 V CB 1.927 33.707 31.823 -0.071 0.000 0.984 40 V HN 0.473 nan 8.190 nan 0.000 0.451 41 V N 7.089 127.057 119.914 0.090 0.000 2.623 41 V HA 0.428 4.549 4.120 0.001 0.000 0.304 41 V C -2.442 173.817 176.094 0.275 0.000 1.054 41 V CA -1.808 60.623 62.300 0.219 0.000 0.882 41 V CB 2.447 34.387 31.823 0.195 0.000 1.002 41 V HN 0.693 nan 8.190 nan 0.000 0.424 42 P HA 0.254 nan 4.420 nan 0.000 0.271 42 P C 0.326 177.862 177.300 0.394 0.000 1.216 42 P CA -0.135 63.150 63.100 0.308 0.000 0.776 42 P CB 1.214 33.075 31.700 0.268 0.000 0.881 43 R N 0.785 121.454 120.500 0.282 0.000 2.075 43 R HA -0.036 4.305 4.340 0.001 0.000 0.232 43 R C 0.860 177.329 176.300 0.281 0.000 1.126 43 R CA 0.889 57.149 56.100 0.266 0.000 0.963 43 R CB -0.121 30.283 30.300 0.173 0.000 0.858 43 R HN 0.592 nan 8.270 nan 0.000 0.435 44 E N 1.822 122.141 120.200 0.198 0.000 2.413 44 E HA -0.076 4.275 4.350 0.001 0.000 0.263 44 E C -0.283 176.327 176.600 0.017 0.000 1.015 44 E CA 0.074 56.544 56.400 0.117 0.000 0.916 44 E CB 0.671 30.418 29.700 0.078 0.000 0.947 44 E HN 0.022 nan 8.360 nan 0.000 0.440 45 E N 3.377 123.530 120.200 -0.079 0.000 1.944 45 E HA 0.132 4.482 4.350 0.001 0.000 0.272 45 E C -0.580 175.889 176.600 -0.218 0.000 1.195 45 E CA -0.033 56.159 56.400 -0.346 0.000 0.926 45 E CB -0.698 28.922 29.700 -0.133 0.000 1.051 45 E HN 0.407 nan 8.360 nan 0.000 0.404 46 I N 0.063 120.484 120.570 -0.249 0.000 3.002 46 I HA 0.800 4.970 4.170 0.001 0.000 0.310 46 I C -0.526 175.552 176.117 -0.065 0.000 1.087 46 I CA -1.217 60.031 61.300 -0.088 0.000 1.017 46 I CB 2.371 40.372 38.000 0.003 0.000 1.226 46 I HN 0.197 nan 8.210 nan 0.000 0.443 47 D N 1.510 121.908 120.400 -0.003 0.000 2.599 47 D HA 0.359 4.999 4.640 0.001 0.000 0.252 47 D C -1.513 174.800 176.300 0.021 0.000 1.232 47 D CA -0.157 53.865 54.000 0.038 0.000 0.819 47 D CB 1.525 42.336 40.800 0.019 0.000 1.401 47 D HN 0.805 nan 8.370 nan 0.000 0.429 48 N N 2.132 120.853 118.700 0.034 0.000 2.623 48 N HA -0.131 4.610 4.740 0.001 0.000 0.271 48 N C 1.226 176.646 175.510 -0.151 0.000 1.206 48 N CA 0.684 53.692 53.050 -0.070 0.000 0.666 48 N CB -0.961 37.456 38.487 -0.115 0.000 0.887 48 N HN 0.667 nan 8.380 nan 0.000 0.554 49 W N 2.252 123.505 121.300 -0.078 0.000 2.305 49 W HA -0.295 4.365 4.660 0.001 0.000 0.308 49 W C 1.557 177.835 176.519 -0.402 0.000 1.226 49 W CA 1.915 59.150 57.345 -0.185 0.000 1.253 49 W CB -0.914 28.480 29.460 -0.111 0.000 1.146 49 W HN 0.513 nan 8.180 nan 0.000 0.507 50 Q N 0.582 119.538 119.800 -1.406 0.000 2.291 50 Q HA -0.144 4.197 4.340 0.001 0.000 0.205 50 Q C 1.045 176.675 176.000 -0.617 0.000 0.970 50 Q CA 1.691 56.701 55.803 -1.322 0.000 0.876 50 Q CB -0.957 26.854 28.738 -1.546 0.000 0.935 50 Q HN 0.355 nan 8.270 nan 0.000 0.455 51 D N 1.413 121.544 120.400 -0.449 0.000 2.360 51 D HA 0.078 4.718 4.640 0.001 0.000 0.210 51 D C 0.736 176.944 176.300 -0.153 0.000 1.047 51 D CA 0.273 54.121 54.000 -0.252 0.000 0.854 51 D CB 0.911 41.588 40.800 -0.204 0.000 0.936 51 D HN 0.247 nan 8.370 nan 0.000 0.514 52 V N 0.386 120.220 119.914 -0.134 0.000 2.924 52 V HA 0.115 4.236 4.120 0.001 0.000 0.305 52 V C 0.223 176.320 176.094 0.004 0.000 1.073 52 V CA -1.014 61.272 62.300 -0.024 0.000 1.098 52 V CB 0.948 32.809 31.823 0.063 0.000 1.000 52 V HN -0.104 nan 8.190 nan 0.000 0.484 53 D N 2.852 123.279 120.400 0.044 0.000 2.472 53 D HA 0.051 4.691 4.640 0.001 0.000 0.237 53 D C 1.416 177.786 176.300 0.118 0.000 1.141 53 D CA 0.749 54.784 54.000 0.059 0.000 0.875 53 D CB 1.320 42.154 40.800 0.056 0.000 1.192 53 D HN 0.929 nan 8.370 nan 0.000 0.450 54 S N 2.980 118.746 115.700 0.109 0.000 2.382 54 S HA -0.223 4.247 4.470 0.001 0.000 0.228 54 S C 2.111 176.815 174.600 0.173 0.000 1.027 54 S CA 0.767 59.068 58.200 0.169 0.000 0.991 54 S CB -0.727 62.547 63.200 0.124 0.000 0.823 54 S HN 0.621 nan 8.310 nan 0.000 0.469 55 A N 2.344 125.233 122.820 0.116 0.000 1.883 55 A HA 0.224 4.545 4.320 0.001 0.000 0.217 55 A C 2.576 180.225 177.584 0.107 0.000 1.186 55 A CA 1.991 54.084 52.037 0.094 0.000 0.624 55 A CB -1.555 17.485 19.000 0.068 0.000 0.822 55 A HN 0.893 nan 8.150 nan 0.000 0.444 56 A N -1.257 121.640 122.820 0.129 0.000 1.877 56 A HA -0.021 4.300 4.320 0.001 0.000 0.216 56 A C 2.053 179.752 177.584 0.192 0.000 1.186 56 A CA 1.644 53.766 52.037 0.142 0.000 0.620 56 A CB -0.773 18.309 19.000 0.138 0.000 0.822 56 A HN 0.633 nan 8.150 nan 0.000 0.443 57 F N 1.773 121.772 119.950 0.082 0.000 2.095 57 F HA -0.210 4.317 4.527 0.001 0.000 0.298 57 F C 1.922 177.767 175.800 0.075 0.000 1.104 57 F CA 2.033 60.093 58.000 0.100 0.000 1.232 57 F CB -0.394 38.685 39.000 0.132 0.000 0.987 57 F HN 0.228 nan 8.300 nan 0.000 0.475 58 N N 0.290 119.006 118.700 0.026 0.000 2.244 58 N HA -0.118 4.623 4.740 0.001 0.000 0.183 58 N C 2.000 177.454 175.510 -0.093 0.000 1.016 58 N CA 1.018 54.014 53.050 -0.090 0.000 0.866 58 N CB -0.409 38.087 38.487 0.015 0.000 0.980 58 N HN 0.345 nan 8.380 nan 0.000 0.430 59 R N 0.273 120.759 120.500 -0.023 0.000 2.073 59 R HA -0.016 4.324 4.340 0.001 0.000 0.234 59 R C 2.025 178.296 176.300 -0.047 0.000 1.134 59 R CA 0.940 57.034 56.100 -0.010 0.000 0.952 59 R CB -0.486 29.839 30.300 0.042 0.000 0.850 59 R HN 0.043 nan 8.270 nan 0.000 0.433 60 V N 1.130 121.012 119.914 -0.053 0.000 2.343 60 V HA -0.278 3.843 4.120 0.001 0.000 0.247 60 V C 2.390 178.374 176.094 -0.184 0.000 1.051 60 V CA 1.570 63.827 62.300 -0.071 0.000 1.036 60 V CB -0.313 31.511 31.823 0.003 0.000 0.654 60 V HN 0.314 nan 8.190 nan 0.000 0.451 61 M N 0.167 119.570 119.600 -0.330 0.000 2.229 61 M HA -0.015 4.465 4.480 0.001 0.000 0.264 61 M C 2.297 178.465 176.300 -0.221 0.000 1.063 61 M CA 1.739 56.828 55.300 -0.352 0.000 1.114 61 M CB -1.796 30.468 32.600 -0.561 0.000 1.387 61 M HN 0.436 nan 8.290 nan 0.000 0.420 62 G N 0.081 108.778 108.800 -0.173 0.000 2.421 62 G HA2 -0.122 3.838 3.960 0.001 0.000 0.216 62 G HA3 -0.122 3.838 3.960 0.001 0.000 0.216 62 G C 1.630 176.441 174.900 -0.149 0.000 1.171 62 G CA 0.948 45.973 45.100 -0.125 0.000 0.775 62 G HN 0.346 nan 8.290 nan 0.000 0.543 63 V N 1.208 121.016 119.914 -0.178 0.000 2.407 63 V HA -0.175 3.945 4.120 0.001 0.000 0.248 63 V C 3.101 179.034 176.094 -0.270 0.000 1.055 63 V CA 2.126 64.243 62.300 -0.304 0.000 1.049 63 V CB -0.483 31.114 31.823 -0.377 0.000 0.662 63 V HN 0.357 nan 8.190 nan 0.000 0.455 64 S N -0.541 115.039 115.700 -0.200 0.000 2.382 64 S HA -0.271 4.200 4.470 0.001 0.000 0.228 64 S C 1.971 176.480 174.600 -0.152 0.000 1.027 64 S CA 1.475 59.574 58.200 -0.168 0.000 0.991 64 S CB -0.314 62.790 63.200 -0.159 0.000 0.823 64 S HN 0.673 nan 8.310 nan 0.000 0.469 65 Q N 0.230 119.942 119.800 -0.146 0.000 2.096 65 Q HA -0.117 4.223 4.340 0.001 0.000 0.204 65 Q C 2.270 178.207 176.000 -0.104 0.000 0.982 65 Q CA 1.184 56.918 55.803 -0.115 0.000 0.850 65 Q CB -0.377 28.301 28.738 -0.099 0.000 0.901 65 Q HN 0.377 nan 8.270 nan 0.000 0.422 66 L N 0.763 121.910 121.223 -0.126 0.000 2.046 66 L HA -0.177 4.164 4.340 0.001 0.000 0.208 66 L C 1.988 178.804 176.870 -0.091 0.000 1.077 66 L CA 1.498 56.273 54.840 -0.108 0.000 0.747 66 L CB -0.424 41.543 42.059 -0.153 0.000 0.896 66 L HN 0.186 nan 8.230 nan 0.000 0.432 67 I N -0.130 120.367 120.570 -0.122 0.000 2.226 67 I HA -0.170 4.000 4.170 0.001 0.000 0.245 67 I C 2.593 178.685 176.117 -0.042 0.000 1.100 67 I CA 1.393 62.651 61.300 -0.069 0.000 1.374 67 I CB -2.270 35.680 38.000 -0.083 0.000 1.057 67 I HN 0.380 nan 8.210 nan 0.000 0.413 68 G N 1.106 109.862 108.800 -0.074 0.000 2.446 68 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 68 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 68 G C 1.811 176.687 174.900 -0.041 0.000 1.168 68 G CA 0.577 45.633 45.100 -0.075 0.000 0.771 68 G HN 0.353 nan 8.290 nan 0.000 0.551 69 K N 0.550 120.926 120.400 -0.040 0.000 2.063 69 K HA -0.004 4.317 4.320 0.001 0.000 0.208 69 K C 2.945 179.540 176.600 -0.008 0.000 1.048 69 K CA 1.042 57.315 56.287 -0.024 0.000 0.928 69 K CB -0.222 32.262 32.500 -0.027 0.000 0.713 69 K HN 0.289 nan 8.250 nan 0.000 0.442 70 A N 1.233 124.053 122.820 0.000 0.000 1.898 70 A HA -0.129 4.191 4.320 0.001 0.000 0.216 70 A C 2.400 180.010 177.584 0.042 0.000 1.181 70 A CA 1.784 53.829 52.037 0.013 0.000 0.620 70 A CB -0.791 18.226 19.000 0.029 0.000 0.819 70 A HN 0.212 nan 8.150 nan 0.000 0.442 71 V N -2.640 117.340 119.914 0.110 0.000 2.453 71 V HA -0.226 3.894 4.120 0.001 0.000 0.247 71 V C 2.287 178.529 176.094 0.248 0.000 1.048 71 V CA 1.736 64.210 62.300 0.290 0.000 1.049 71 V CB -1.805 30.173 31.823 0.258 0.000 0.672 71 V HN 0.536 nan 8.190 nan 0.000 0.457 72 C N 0.311 119.671 119.300 0.099 0.000 2.413 72 C HA -0.147 4.313 4.460 0.001 0.000 0.276 72 C C 2.803 177.816 174.990 0.038 0.000 1.236 72 C CA 2.034 61.090 59.018 0.063 0.000 1.735 72 C CB -1.078 26.672 27.740 0.017 0.000 2.031 72 C HN 0.736 nan 8.230 nan 0.000 0.474 73 K N 0.852 121.252 120.400 -0.001 0.000 2.025 73 K HA -0.095 4.225 4.320 0.001 0.000 0.207 73 K C 2.114 178.647 176.600 -0.112 0.000 1.049 73 K CA 1.561 57.823 56.287 -0.042 0.000 0.933 73 K CB -0.309 32.166 32.500 -0.043 0.000 0.714 73 K HN 0.398 nan 8.250 nan 0.000 0.438 74 A N -0.083 122.609 122.820 -0.213 0.000 1.930 74 A HA -0.054 4.267 4.320 0.001 0.000 0.217 74 A C 1.333 178.483 177.584 -0.723 0.000 1.175 74 A CA 1.121 52.831 52.037 -0.545 0.000 0.627 74 A CB -0.314 18.190 19.000 -0.826 0.000 0.815 74 A HN 0.369 nan 8.150 nan 0.000 0.443 75 F N -1.940 118.014 119.950 0.006 0.000 2.661 75 F HA 0.415 4.942 4.527 -0.000 0.000 0.306 75 F C 1.486 177.288 175.800 0.004 0.000 1.094 75 F CA 0.479 58.483 58.000 0.007 0.000 1.254 75 F CB 0.075 39.082 39.000 0.011 0.000 1.040 75 F HN 0.295 nan 8.300 nan 0.000 0.562 76 R N 0.880 121.430 120.500 0.084 0.000 3.332 76 R HA -0.159 4.182 4.340 0.001 0.000 0.263 76 R C 0.067 176.408 176.300 0.068 0.000 1.053 76 R CA 0.972 57.104 56.100 0.053 0.000 0.705 76 R CB -3.399 26.923 30.300 0.037 0.000 1.166 76 R HN 0.471 nan 8.270 nan 0.000 0.427 77 T N -3.959 110.641 114.554 0.077 0.000 2.912 77 T HA 0.614 4.965 4.350 0.001 0.000 0.288 77 T C 0.790 175.510 174.700 0.034 0.000 1.030 77 T CA -0.133 62.002 62.100 0.058 0.000 1.020 77 T CB 2.173 71.080 68.868 0.066 0.000 1.056 77 T HN 0.371 nan 8.240 nan 0.000 0.480 78 E N 1.075 121.289 120.200 0.024 0.000 2.107 78 E HA 0.062 4.412 4.350 0.001 0.000 0.191 78 E C 0.482 177.084 176.600 0.004 0.000 0.982 78 E CA 1.044 57.451 56.400 0.012 0.000 0.809 78 E CB 0.270 29.976 29.700 0.011 0.000 0.756 78 E HN 0.616 nan 8.360 nan 0.000 0.459 79 R N -0.929 119.575 120.500 0.006 0.000 2.888 79 R HA 0.533 4.874 4.340 0.001 0.000 0.266 79 R C -1.030 175.248 176.300 -0.037 0.000 1.020 79 R CA -0.703 55.390 56.100 -0.011 0.000 0.963 79 R CB 2.040 32.342 30.300 0.003 0.000 1.197 79 R HN -0.077 nan 8.270 nan 0.000 0.481 80 S N -0.229 115.419 115.700 -0.087 0.000 2.482 80 S HA 0.622 5.092 4.470 0.001 0.000 0.303 80 S C -0.392 174.025 174.600 -0.306 0.000 1.091 80 S CA -0.605 57.474 58.200 -0.201 0.000 1.057 80 S CB 1.552 64.646 63.200 -0.176 0.000 1.031 80 S HN 0.718 nan 8.310 nan 0.000 0.485 81 G N 2.336 110.707 108.800 -0.714 0.000 2.425 81 G HA2 0.648 4.608 3.960 0.001 0.000 0.302 81 G HA3 0.648 4.608 3.960 0.001 0.000 0.302 81 G C -1.355 172.934 174.900 -1.020 0.000 1.159 81 G CA -0.594 43.974 45.100 -0.887 0.000 0.865 81 G HN 0.826 nan 8.290 nan 0.000 0.515 82 L N 1.049 122.028 121.223 -0.406 0.000 2.455 82 L HA 0.758 5.098 4.340 0.001 0.000 0.264 82 L C -1.249 175.620 176.870 -0.001 0.000 0.968 82 L CA -0.833 53.873 54.840 -0.223 0.000 0.827 82 L CB 1.859 43.820 42.059 -0.163 0.000 1.317 82 L HN 0.453 nan 8.230 nan 0.000 0.407 83 I N 5.379 126.004 120.570 0.093 0.000 2.656 83 I HA 0.446 4.616 4.170 0.001 0.000 0.292 83 I C -0.970 175.251 176.117 0.173 0.000 1.144 83 I CA -0.459 60.933 61.300 0.153 0.000 1.038 83 I CB 2.362 40.477 38.000 0.191 0.000 1.244 83 I HN 0.443 nan 8.210 nan 0.000 0.420 84 I N 4.495 125.079 120.570 0.022 0.000 2.406 84 I HA 0.604 4.775 4.170 0.001 0.000 0.290 84 I C 0.505 176.667 176.117 0.074 0.000 0.999 84 I CA -0.092 61.193 61.300 -0.025 0.000 1.124 84 I CB 1.907 39.705 38.000 -0.338 0.000 1.289 84 I HN 0.784 nan 8.210 nan 0.000 0.441 85 A N 4.160 127.072 122.820 0.153 0.000 1.922 85 A HA 0.668 4.989 4.320 0.001 0.000 0.192 85 A C 1.433 179.074 177.584 0.095 0.000 2.007 85 A CA 0.631 52.758 52.037 0.150 0.000 1.054 85 A CB -0.251 18.847 19.000 0.164 0.000 1.106 85 A HN 1.055 nan 8.150 nan 0.000 0.639 86 G N -0.838 107.990 108.800 0.047 0.000 2.176 86 G HA2 -0.211 3.749 3.960 0.001 0.000 0.232 86 G HA3 -0.211 3.749 3.960 0.001 0.000 0.232 86 G C 0.854 175.785 174.900 0.052 0.000 0.986 86 G CA 0.500 45.638 45.100 0.064 0.000 0.643 86 G HN 0.489 nan 8.290 nan 0.000 0.522 87 L N -0.011 121.205 121.223 -0.012 0.000 2.291 87 L HA 0.149 4.490 4.340 0.001 0.000 0.214 87 L C 2.576 179.417 176.870 -0.049 0.000 1.120 87 L CA 1.660 56.471 54.840 -0.049 0.000 0.799 87 L CB -0.187 41.803 42.059 -0.115 0.000 0.925 87 L HN 0.408 nan 8.230 nan 0.000 0.446 88 E N -1.105 119.075 120.200 -0.035 0.000 2.166 88 E HA 0.075 4.426 4.350 0.001 0.000 0.192 88 E C -0.126 176.458 176.600 -0.026 0.000 0.967 88 E CA 0.312 56.697 56.400 -0.025 0.000 0.840 88 E CB 0.716 30.411 29.700 -0.008 0.000 0.795 88 E HN 0.107 nan 8.360 nan 0.000 0.470 89 V N 2.706 122.610 119.914 -0.017 0.000 2.482 89 V HA 0.206 4.327 4.120 0.001 0.000 0.295 89 V C -2.485 173.573 176.094 -0.060 0.000 1.026 89 V CA -1.478 60.719 62.300 -0.171 0.000 0.856 89 V CB 1.893 33.315 31.823 -0.668 0.000 1.001 89 V HN 0.025 nan 8.190 nan 0.000 0.424 90 P HA 0.224 nan 4.420 nan 0.000 0.214 90 P C -0.504 176.843 177.300 0.078 0.000 1.807 90 P CA 0.265 63.385 63.100 0.033 0.000 0.921 90 P CB -0.457 31.254 31.700 0.019 0.000 1.835 91 H N 0.496 119.545 119.070 -0.035 0.000 2.934 91 H HA 0.337 4.894 4.556 0.001 0.000 0.340 91 H C -0.473 174.965 175.328 0.184 0.000 1.008 91 H CA -1.125 54.954 56.048 0.051 0.000 1.317 91 H CB 1.192 30.977 29.762 0.038 0.000 1.670 91 H HN -0.085 nan 8.280 nan 0.000 0.516 92 L N 6.803 128.256 121.223 0.383 0.000 2.653 92 L HA 0.042 4.382 4.340 0.001 0.000 0.288 92 L C -0.748 176.430 176.870 0.513 0.000 1.243 92 L CA 0.950 56.016 54.840 0.377 0.000 0.906 92 L CB -0.242 41.996 42.059 0.298 0.000 1.154 92 L HN 0.768 nan 8.230 nan 0.000 0.498 93 H N 3.067 122.241 119.070 0.172 0.000 3.086 93 H HA 0.487 5.044 4.556 0.001 0.000 0.353 93 H C -1.569 173.749 175.328 -0.018 0.000 1.134 93 H CA -1.111 54.991 56.048 0.090 0.000 1.248 93 H CB 0.384 30.199 29.762 0.089 0.000 1.878 93 H HN 0.348 nan 8.280 nan 0.000 0.527 94 V N 3.610 123.503 119.914 -0.036 0.000 2.398 94 V HA 0.180 4.300 4.120 0.001 0.000 0.286 94 V C 0.294 176.350 176.094 -0.063 0.000 1.026 94 V CA -0.645 61.612 62.300 -0.072 0.000 0.868 94 V CB 1.058 32.853 31.823 -0.046 0.000 0.982 94 V HN 0.726 nan 8.190 nan 0.000 0.443 95 H N 3.530 122.651 119.070 0.085 0.000 2.690 95 H HA 0.494 5.050 4.556 0.001 0.000 0.314 95 H C -0.693 174.652 175.328 0.029 0.000 1.069 95 H CA -0.121 56.030 56.048 0.173 0.000 1.436 95 H CB 1.755 31.658 29.762 0.234 0.000 1.462 95 H HN 0.385 nan 8.280 nan 0.000 0.511 96 V N 5.983 125.973 119.914 0.127 0.000 2.577 96 V HA 0.348 4.468 4.120 0.001 0.000 0.303 96 V C -0.651 175.421 176.094 -0.037 0.000 1.042 96 V CA -0.844 61.394 62.300 -0.105 0.000 0.872 96 V CB 1.176 32.944 31.823 -0.091 0.000 0.998 96 V HN 0.660 nan 8.190 nan 0.000 0.423 97 F N 3.862 123.676 119.950 -0.225 0.000 2.654 97 F HA 0.889 5.416 4.527 0.001 0.000 0.308 97 F C -3.104 172.567 175.800 -0.215 0.000 1.108 97 F CA -2.791 55.052 58.000 -0.261 0.000 0.957 97 F CB 1.661 40.383 39.000 -0.463 0.000 1.309 97 F HN 0.279 nan 8.300 nan 0.000 0.446 98 P HA 0.239 nan 4.420 nan 0.000 0.275 98 P C -0.756 176.557 177.300 0.022 0.000 1.228 98 P CA 0.057 63.147 63.100 -0.017 0.000 0.786 98 P CB 1.821 33.538 31.700 0.029 0.000 0.927 99 T N 1.573 116.125 114.554 -0.003 0.000 2.893 99 T HA 0.453 4.804 4.350 0.001 0.000 0.293 99 T C 0.644 175.375 174.700 0.052 0.000 1.027 99 T CA -0.608 61.515 62.100 0.038 0.000 0.988 99 T CB 1.012 69.900 68.868 0.035 0.000 1.043 99 T HN 0.320 nan 8.240 nan 0.000 0.461 100 R N 1.493 122.027 120.500 0.057 0.000 2.412 100 R HA 0.394 4.734 4.340 0.001 0.000 0.212 100 R C -0.058 176.282 176.300 0.067 0.000 0.878 100 R CA -0.215 55.916 56.100 0.051 0.000 1.022 100 R CB 0.838 31.156 30.300 0.030 0.000 1.265 100 R HN 0.490 nan 8.270 nan 0.000 0.620 101 S N -0.199 115.557 115.700 0.093 0.000 2.564 101 S HA 0.307 4.778 4.470 0.001 0.000 0.274 101 S C 0.551 175.269 174.600 0.196 0.000 1.124 101 S CA -0.730 57.531 58.200 0.103 0.000 0.869 101 S CB 2.228 65.462 63.200 0.057 0.000 1.105 101 S HN -0.009 nan 8.310 nan 0.000 0.472 102 L N 1.540 122.857 121.223 0.156 0.000 2.187 102 L HA -0.149 4.192 4.340 0.001 0.000 0.213 102 L C 2.506 179.512 176.870 0.227 0.000 1.100 102 L CA 1.520 56.467 54.840 0.178 0.000 0.765 102 L CB -0.556 41.520 42.059 0.029 0.000 0.904 102 L HN 0.875 nan 8.230 nan 0.000 0.437 103 S N -1.467 114.308 115.700 0.124 0.000 2.447 103 S HA -0.167 4.303 4.470 0.001 0.000 0.233 103 S C 1.400 176.024 174.600 0.040 0.000 1.006 103 S CA 0.995 59.237 58.200 0.071 0.000 0.957 103 S CB -0.384 62.832 63.200 0.026 0.000 0.773 103 S HN 0.390 nan 8.310 nan 0.000 0.507 104 D N 1.275 121.703 120.400 0.047 0.000 2.221 104 D HA 0.006 4.646 4.640 0.001 0.000 0.204 104 D C -0.126 175.972 176.300 -0.336 0.000 0.982 104 D CA 0.702 54.602 54.000 -0.167 0.000 0.857 104 D CB -0.411 40.269 40.800 -0.199 0.000 0.934 104 D HN 0.444 nan 8.370 nan 0.000 0.475 105 F N 0.397 120.274 119.950 -0.121 0.000 2.438 105 F HA 0.474 5.002 4.527 0.002 0.000 0.356 105 F C 1.506 177.168 175.800 -0.230 0.000 1.099 105 F CA 0.276 58.188 58.000 -0.148 0.000 1.185 105 F CB 1.057 40.047 39.000 -0.017 0.000 1.115 105 F HN 0.012 nan 8.300 nan 0.000 0.526 106 G N 2.554 111.159 108.800 -0.326 0.000 2.423 106 G HA2 -0.123 3.838 3.960 0.001 0.000 0.684 106 G HA3 -0.123 3.838 3.960 0.001 0.000 0.684 106 G C -0.614 174.000 174.900 -0.476 0.000 1.309 106 G CA -1.004 43.909 45.100 -0.311 0.000 0.950 106 G HN 0.391 nan 8.290 nan 0.000 0.587 107 F N 0.942 120.854 119.950 -0.063 0.000 2.724 107 F HA 0.444 4.972 4.527 0.000 0.000 0.306 107 F C 2.598 178.370 175.800 -0.047 0.000 1.100 107 F CA 1.206 59.166 58.000 -0.067 0.000 1.255 107 F CB 0.348 39.321 39.000 -0.045 0.000 1.072 107 F HN 0.720 nan 8.300 nan 0.000 0.589 108 A N 0.698 123.584 122.820 0.110 0.000 1.883 108 A HA -0.192 4.129 4.320 0.001 0.000 0.217 108 A C 1.771 179.363 177.584 0.014 0.000 1.186 108 A CA 2.025 54.096 52.037 0.057 0.000 0.624 108 A CB -1.527 17.497 19.000 0.039 0.000 0.822 108 A HN 0.384 nan 8.150 nan 0.000 0.444 109 N N -0.072 118.611 118.700 -0.029 0.000 2.380 109 N HA 0.462 5.203 4.740 0.001 0.000 0.255 109 N C 0.304 175.767 175.510 -0.079 0.000 1.158 109 N CA 0.290 53.311 53.050 -0.048 0.000 0.878 109 N CB -0.632 37.823 38.487 -0.053 0.000 1.138 109 N HN 0.762 nan 8.380 nan 0.000 0.509 110 V N -2.842 117.030 119.914 -0.071 0.000 2.963 110 V HA 0.263 4.384 4.120 0.001 0.000 0.306 110 V C 0.198 176.259 176.094 -0.054 0.000 1.077 110 V CA -0.737 61.514 62.300 -0.082 0.000 1.124 110 V CB 1.160 32.960 31.823 -0.038 0.000 0.987 110 V HN 0.348 nan 8.190 nan 0.000 0.487 111 D N 2.950 123.313 120.400 -0.062 0.000 2.336 111 D HA 0.375 5.015 4.640 0.001 0.000 0.249 111 D C 1.056 177.337 176.300 -0.031 0.000 1.213 111 D CA 0.422 54.394 54.000 -0.045 0.000 0.870 111 D CB 1.458 42.226 40.800 -0.053 0.000 1.076 111 D HN 0.845 nan 8.370 nan 0.000 0.483 112 R N 3.409 123.899 120.500 -0.017 0.000 2.310 112 R HA 0.021 4.362 4.340 0.001 0.000 0.202 112 R C 0.841 177.136 176.300 -0.008 0.000 0.933 112 R CA 0.302 56.398 56.100 -0.007 0.000 1.054 112 R CB -0.561 29.740 30.300 0.002 0.000 0.985 112 R HN 0.429 nan 8.270 nan 0.000 0.489 113 N N 0.365 119.057 118.700 -0.013 0.000 2.673 113 N HA 0.170 4.911 4.740 0.001 0.000 0.265 113 N C -3.120 172.382 175.510 -0.013 0.000 1.709 113 N CA -1.772 51.271 53.050 -0.010 0.000 0.792 113 N CB 1.201 39.684 38.487 -0.007 0.000 1.286 113 N HN 0.198 nan 8.380 nan 0.000 0.506 114 P HA 0.156 nan 4.420 nan 0.000 0.275 114 P C 0.043 177.338 177.300 -0.008 0.000 1.227 114 P CA -0.091 62.999 63.100 -0.017 0.000 0.781 114 P CB 0.825 32.510 31.700 -0.025 0.000 0.906 115 S N 2.856 118.554 115.700 -0.004 0.000 2.585 115 S HA 0.174 4.645 4.470 0.001 0.000 0.273 115 S C -1.453 173.151 174.600 0.006 0.000 1.339 115 S CA -0.808 57.393 58.200 0.002 0.000 1.028 115 S CB 0.077 63.280 63.200 0.005 0.000 0.906 115 S HN 0.306 nan 8.310 nan 0.000 0.528 116 P HA -0.126 nan 4.420 nan 0.000 0.216 116 P C 1.418 178.729 177.300 0.018 0.000 1.150 116 P CA 0.991 64.097 63.100 0.011 0.000 0.837 116 P CB 0.002 31.707 31.700 0.009 0.000 0.786 117 E N 0.493 120.704 120.200 0.018 0.000 2.110 117 E HA -0.141 4.210 4.350 0.001 0.000 0.193 117 E C 2.089 178.709 176.600 0.034 0.000 0.988 117 E CA 1.669 58.084 56.400 0.025 0.000 0.804 117 E CB -0.324 29.389 29.700 0.022 0.000 0.745 117 E HN 0.248 nan 8.360 nan 0.000 0.458 118 S N 0.364 116.082 115.700 0.030 0.000 2.383 118 S HA -0.147 4.324 4.470 0.001 0.000 0.229 118 S C 2.264 176.894 174.600 0.050 0.000 1.030 118 S CA 1.115 59.339 58.200 0.039 0.000 1.002 118 S CB -0.586 62.625 63.200 0.020 0.000 0.829 118 S HN 0.277 nan 8.310 nan 0.000 0.467 119 L N 1.092 122.337 121.223 0.036 0.000 2.072 119 L HA -0.030 4.311 4.340 0.001 0.000 0.205 119 L C 2.490 179.395 176.870 0.059 0.000 1.079 119 L CA 1.349 56.213 54.840 0.041 0.000 0.752 119 L CB -0.663 41.409 42.059 0.022 0.000 0.906 119 L HN 0.235 nan 8.230 nan 0.000 0.436 120 D N 0.047 120.477 120.400 0.050 0.000 2.123 120 D HA -0.240 4.401 4.640 0.001 0.000 0.196 120 D C 2.009 178.348 176.300 0.066 0.000 0.992 120 D CA 1.278 55.309 54.000 0.052 0.000 0.833 120 D CB 0.020 40.843 40.800 0.038 0.000 0.954 120 D HN 0.343 nan 8.370 nan 0.000 0.455 121 E N 0.234 120.478 120.200 0.074 0.000 2.072 121 E HA -0.123 4.228 4.350 0.001 0.000 0.191 121 E C 2.009 178.694 176.600 0.142 0.000 0.985 121 E CA 0.965 57.417 56.400 0.088 0.000 0.801 121 E CB 0.005 29.758 29.700 0.088 0.000 0.750 121 E HN 0.171 nan 8.360 nan 0.000 0.452 122 A N 1.052 123.995 122.820 0.205 0.000 1.908 122 A HA -0.291 4.030 4.320 0.001 0.000 0.218 122 A C 2.165 179.901 177.584 0.253 0.000 1.181 122 A CA 1.864 54.117 52.037 0.360 0.000 0.627 122 A CB -0.740 18.413 19.000 0.255 0.000 0.818 122 A HN 0.434 nan 8.150 nan 0.000 0.445 123 Q N -0.613 119.279 119.800 0.153 0.000 2.050 123 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 123 Q C 2.203 178.258 176.000 0.092 0.000 0.980 123 Q CA 1.763 57.639 55.803 0.121 0.000 0.840 123 Q CB -0.337 28.459 28.738 0.097 0.000 0.898 123 Q HN 0.602 nan 8.270 nan 0.000 0.424 124 A N 0.763 123.624 122.820 0.069 0.000 1.930 124 A HA -0.158 4.163 4.320 0.001 0.000 0.217 124 A C 1.957 179.544 177.584 0.004 0.000 1.175 124 A CA 1.493 53.552 52.037 0.037 0.000 0.627 124 A CB -0.288 18.729 19.000 0.028 0.000 0.815 124 A HN 0.314 nan 8.150 nan 0.000 0.443 125 K N -0.468 119.917 120.400 -0.025 0.000 2.057 125 K HA 0.017 4.338 4.320 0.001 0.000 0.206 125 K C 1.753 178.271 176.600 -0.137 0.000 1.050 125 K CA 1.351 57.554 56.287 -0.140 0.000 0.935 125 K CB -0.299 32.006 32.500 -0.324 0.000 0.715 125 K HN 0.521 nan 8.250 nan 0.000 0.439 126 I N 1.291 121.838 120.570 -0.038 0.000 2.179 126 I HA -0.294 3.877 4.170 0.001 0.000 0.242 126 I C 2.120 178.258 176.117 0.036 0.000 1.088 126 I CA 1.346 62.662 61.300 0.027 0.000 1.357 126 I CB -0.169 37.915 38.000 0.141 0.000 1.051 126 I HN 0.103 nan 8.210 nan 0.000 0.409 127 K N 0.879 121.309 120.400 0.050 0.000 2.063 127 K HA -0.165 4.155 4.320 0.001 0.000 0.208 127 K C 2.270 178.884 176.600 0.024 0.000 1.048 127 K CA 1.557 57.876 56.287 0.053 0.000 0.928 127 K CB -0.280 32.253 32.500 0.055 0.000 0.713 127 K HN 0.325 nan 8.250 nan 0.000 0.442 128 A N 1.520 124.338 122.820 -0.002 0.000 1.902 128 A HA -0.115 4.206 4.320 0.001 0.000 0.217 128 A C 2.378 179.950 177.584 -0.021 0.000 1.181 128 A CA 1.829 53.856 52.037 -0.016 0.000 0.623 128 A CB -0.652 18.327 19.000 -0.035 0.000 0.818 128 A HN 0.337 nan 8.150 nan 0.000 0.443 129 A N -0.210 122.588 122.820 -0.037 0.000 1.902 129 A HA -0.041 4.279 4.320 0.001 0.000 0.217 129 A C 2.162 179.744 177.584 -0.003 0.000 1.181 129 A CA 1.485 53.501 52.037 -0.036 0.000 0.623 129 A CB -0.631 18.332 19.000 -0.062 0.000 0.818 129 A HN 0.472 nan 8.150 nan 0.000 0.443 130 L N -0.776 120.460 121.223 0.021 0.000 2.083 130 L HA -0.214 4.127 4.340 0.001 0.000 0.209 130 L C 3.083 179.978 176.870 0.041 0.000 1.083 130 L CA 1.054 55.923 54.840 0.049 0.000 0.752 130 L CB -0.555 41.562 42.059 0.097 0.000 0.899 130 L HN 0.448 nan 8.230 nan 0.000 0.433 131 A N -0.479 122.357 122.820 0.028 0.000 1.933 131 A HA -0.242 4.079 4.320 0.001 0.000 0.218 131 A C 2.223 179.814 177.584 0.011 0.000 1.175 131 A CA 1.519 53.568 52.037 0.019 0.000 0.628 131 A CB -0.407 18.599 19.000 0.011 0.000 0.814 131 A HN 0.481 nan 8.150 nan 0.000 0.444 132 Q N -0.633 119.169 119.800 0.003 0.000 2.167 132 Q HA 0.004 4.344 4.340 0.001 0.000 0.202 132 Q C 1.964 177.965 176.000 0.002 0.000 0.970 132 Q CA 1.155 56.957 55.803 -0.002 0.000 0.855 132 Q CB -0.233 28.499 28.738 -0.011 0.000 0.911 132 Q HN 0.675 nan 8.270 nan 0.000 0.438 133 L N 0.307 121.534 121.223 0.007 0.000 2.156 133 L HA -0.004 4.337 4.340 0.001 0.000 0.208 133 L C 1.353 178.233 176.870 0.017 0.000 1.095 133 L CA -0.086 54.759 54.840 0.009 0.000 0.770 133 L CB -0.482 41.584 42.059 0.011 0.000 0.914 133 L HN 0.092 nan 8.230 nan 0.000 0.439 134 A N 0.000 122.835 122.820 0.025 0.000 2.254 134 A HA 0.000 4.321 4.320 0.001 0.000 0.244 134 A CA 0.000 52.055 52.037 0.031 0.000 0.836 134 A CB 0.000 19.021 19.000 0.034 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486