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 2c4p_1_A DATA FIRST_RESID -2 DATA SEQUENCE RGSMALKRIQ KELSDLQRDP PAHCSAGPVG DDLFHWQATI MGPPDSAYQG DATA SEQUENCE GVFFLTVHFP TDYPFKPPKI AFTTKIYHPN INSNGSICLD ILRSQWSPAL DATA SEQUENCE TVSKVLLSIC SLLCDPNPDD PLVPDIAQIY KSDKEKYNRH AREWTQKYAM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.362 176.300 0.103 0.000 0.893 -2 R CA 0.000 56.151 56.100 0.085 0.000 0.921 -2 R CB 0.000 30.399 30.300 0.164 0.000 0.687 -1 G N 1.084 109.917 108.800 0.055 0.000 3.487 -1 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.295 -1 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.295 -1 G C 0.628 175.585 174.900 0.095 0.000 1.454 -1 G CA 1.132 46.266 45.100 0.058 0.000 1.039 -1 G HN 0.620 nan 8.290 nan 0.000 0.624 0 S N -0.134 115.629 115.700 0.106 0.000 2.760 0 S HA 0.209 4.679 4.470 -0.000 0.000 0.263 0 S C 1.546 176.211 174.600 0.108 0.000 1.007 0 S CA 0.983 59.247 58.200 0.107 0.000 1.358 0 S CB 0.327 63.570 63.200 0.071 0.000 1.228 0 S HN 0.921 nan 8.310 nan 0.000 0.684 1 M N 1.311 120.984 119.600 0.120 0.000 2.384 1 M HA 0.461 4.941 4.480 -0.000 0.000 0.258 1 M C 2.085 178.476 176.300 0.151 0.000 1.130 1 M CA 1.394 56.763 55.300 0.115 0.000 1.187 1 M CB -0.726 31.934 32.600 0.099 0.000 1.307 1 M HN 0.089 nan 8.290 nan 0.000 0.468 2 A N 1.173 124.125 122.820 0.221 0.000 1.940 2 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 2 A C 2.217 179.921 177.584 0.200 0.000 1.176 2 A CA 1.853 54.072 52.037 0.304 0.000 0.631 2 A CB -1.101 18.178 19.000 0.465 0.000 0.814 2 A HN 0.633 nan 8.150 nan 0.000 0.446 3 L N -0.445 120.903 121.223 0.208 0.000 2.017 3 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 3 L C 2.086 178.931 176.870 -0.041 0.000 1.073 3 L CA 2.182 57.026 54.840 0.008 0.000 0.745 3 L CB -0.395 41.767 42.059 0.171 0.000 0.894 3 L HN 0.151 nan 8.230 nan 0.000 0.432 4 K N -0.346 120.075 120.400 0.035 0.000 2.148 4 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 4 K C 2.274 178.889 176.600 0.026 0.000 1.050 4 K CA 1.068 57.371 56.287 0.026 0.000 0.942 4 K CB -0.434 32.092 32.500 0.043 0.000 0.724 4 K HN 0.218 nan 8.250 nan 0.000 0.446 5 R N 1.625 122.156 120.500 0.052 0.000 2.105 5 R HA -0.008 4.332 4.340 -0.000 0.000 0.239 5 R C 2.099 178.434 176.300 0.059 0.000 1.135 5 R CA 1.125 57.273 56.100 0.080 0.000 0.967 5 R CB -0.533 29.855 30.300 0.146 0.000 0.861 5 R HN 0.176 nan 8.270 nan 0.000 0.442 6 I N -0.016 120.514 120.570 -0.068 0.000 2.133 6 I HA -0.269 3.901 4.170 -0.000 0.000 0.238 6 I C 2.223 178.315 176.117 -0.041 0.000 1.074 6 I CA 1.318 62.462 61.300 -0.259 0.000 1.342 6 I CB -0.453 37.161 38.000 -0.642 0.000 1.053 6 I HN 0.177 nan 8.210 nan 0.000 0.404 7 Q N 1.272 121.057 119.800 -0.025 0.000 2.096 7 Q HA -0.266 4.074 4.340 -0.000 0.000 0.208 7 Q C 2.507 178.543 176.000 0.060 0.000 0.993 7 Q CA 3.082 58.904 55.803 0.032 0.000 0.862 7 Q CB -0.721 28.023 28.738 0.010 0.000 0.915 7 Q HN 0.531 nan 8.270 nan 0.000 0.416 8 K N 0.831 121.261 120.400 0.049 0.000 2.057 8 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 8 K C 1.852 178.503 176.600 0.085 0.000 1.049 8 K CA 1.640 57.961 56.287 0.056 0.000 0.931 8 K CB -0.784 31.743 32.500 0.045 0.000 0.714 8 K HN 0.265 nan 8.250 nan 0.000 0.440 9 E N 0.024 120.288 120.200 0.107 0.000 2.160 9 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 9 E C 2.022 178.763 176.600 0.234 0.000 0.991 9 E CA 1.060 57.550 56.400 0.151 0.000 0.810 9 E CB -0.069 29.706 29.700 0.126 0.000 0.742 9 E HN 0.576 nan 8.360 nan 0.000 0.466 10 L N 0.705 122.097 121.223 0.282 0.000 2.071 10 L HA -0.126 4.214 4.340 -0.000 0.000 0.201 10 L C 2.609 179.552 176.870 0.121 0.000 1.076 10 L CA 1.227 56.238 54.840 0.285 0.000 0.755 10 L CB -0.334 41.867 42.059 0.238 0.000 0.915 10 L HN 0.123 nan 8.230 nan 0.000 0.445 11 S N -1.333 114.417 115.700 0.082 0.000 2.402 11 S HA -0.286 4.184 4.470 -0.000 0.000 0.233 11 S C 1.673 176.301 174.600 0.047 0.000 1.030 11 S CA 1.705 59.932 58.200 0.045 0.000 1.003 11 S CB -0.491 62.729 63.200 0.033 0.000 0.813 11 S HN 0.581 nan 8.310 nan 0.000 0.477 12 D N 0.489 120.928 120.400 0.064 0.000 2.271 12 D HA -0.004 4.636 4.640 -0.000 0.000 0.206 12 D C 2.011 178.351 176.300 0.065 0.000 0.967 12 D CA 0.210 54.242 54.000 0.055 0.000 0.867 12 D CB -0.138 40.694 40.800 0.052 0.000 0.960 12 D HN 0.316 nan 8.370 nan 0.000 0.509 13 L N 1.495 122.777 121.223 0.098 0.000 2.013 13 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 13 L C 2.310 179.219 176.870 0.066 0.000 1.073 13 L CA 2.689 57.595 54.840 0.110 0.000 0.753 13 L CB -1.431 40.735 42.059 0.179 0.000 0.890 13 L HN 0.274 nan 8.230 nan 0.000 0.432 14 Q N -0.982 118.845 119.800 0.045 0.000 2.319 14 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 14 Q C 2.026 178.035 176.000 0.016 0.000 0.896 14 Q CA 0.197 56.013 55.803 0.021 0.000 0.942 14 Q CB -0.556 28.183 28.738 0.001 0.000 1.083 14 Q HN 0.541 nan 8.270 nan 0.000 0.510 15 R N 0.220 120.733 120.500 0.021 0.000 2.096 15 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 15 R C 0.030 176.339 176.300 0.014 0.000 1.127 15 R CA 1.464 57.573 56.100 0.015 0.000 0.968 15 R CB 0.187 30.498 30.300 0.018 0.000 0.861 15 R HN 0.488 nan 8.270 nan 0.000 0.440 16 D N 0.507 120.918 120.400 0.019 0.000 2.404 16 D HA 0.171 4.811 4.640 -0.000 0.000 0.267 16 D C -2.504 173.809 176.300 0.022 0.000 1.194 16 D CA -2.089 51.921 54.000 0.018 0.000 0.910 16 D CB 0.934 41.745 40.800 0.018 0.000 1.090 16 D HN -0.087 nan 8.370 nan 0.000 0.511 17 P HA 0.108 nan 4.420 nan 0.000 0.267 17 P C -1.651 175.664 177.300 0.025 0.000 1.209 17 P CA -0.940 62.170 63.100 0.017 0.000 0.763 17 P CB 0.725 32.428 31.700 0.004 0.000 0.816 18 P HA -0.182 nan 4.420 nan 0.000 0.224 18 P C 0.880 178.223 177.300 0.072 0.000 1.142 18 P CA 1.260 64.394 63.100 0.058 0.000 0.778 18 P CB -0.283 31.455 31.700 0.063 0.000 0.764 19 A N -1.356 121.483 122.820 0.032 0.000 3.292 19 A HA -0.292 4.028 4.320 -0.000 0.000 0.273 19 A C 1.569 179.135 177.584 -0.030 0.000 1.153 19 A CA 2.255 54.288 52.037 -0.008 0.000 0.998 19 A CB -2.505 16.484 19.000 -0.018 0.000 0.977 19 A HN 0.475 nan 8.150 nan 0.000 0.707 20 H N -3.620 115.454 119.070 0.007 0.000 3.580 20 H HA 0.246 4.802 4.556 -0.000 0.000 0.245 20 H C 0.330 175.662 175.328 0.006 0.000 1.015 20 H CA 1.008 57.065 56.048 0.014 0.000 1.113 20 H CB 0.621 30.400 29.762 0.028 0.000 1.469 20 H HN 0.614 nan 8.280 nan 0.000 0.554 21 C N 1.132 120.513 119.300 0.135 0.000 2.719 21 C HA 0.767 5.227 4.460 -0.000 0.000 0.327 21 C C -0.206 174.790 174.990 0.011 0.000 1.238 21 C CA -0.505 58.545 59.018 0.054 0.000 1.727 21 C CB 1.614 29.375 27.740 0.036 0.000 2.256 21 C HN 0.559 nan 8.230 nan 0.000 0.489 22 S N 0.304 115.985 115.700 -0.031 0.000 2.535 22 S HA 0.869 5.339 4.470 -0.000 0.000 0.272 22 S C -1.159 173.404 174.600 -0.062 0.000 1.149 22 S CA -0.343 57.828 58.200 -0.049 0.000 0.888 22 S CB 1.407 64.558 63.200 -0.081 0.000 1.110 22 S HN 1.742 nan 8.310 nan 0.000 0.463 23 A N 1.006 123.807 122.820 -0.032 0.000 2.549 23 A HA 1.056 5.376 4.320 -0.000 0.000 0.297 23 A C -0.047 177.446 177.584 -0.151 0.000 1.061 23 A CA -0.333 51.709 52.037 0.007 0.000 0.690 23 A CB 1.277 20.398 19.000 0.201 0.000 1.287 23 A HN 2.238 nan 8.150 nan 0.000 0.402 24 G N 0.338 108.906 108.800 -0.387 0.000 2.506 24 G HA2 0.700 4.660 3.960 -0.000 0.000 0.292 24 G HA3 0.700 4.660 3.960 -0.000 0.000 0.292 24 G C -3.505 170.608 174.900 -1.312 0.000 1.425 24 G CA -0.784 43.683 45.100 -1.056 0.000 0.788 24 G HN 0.588 nan 8.290 nan 0.000 0.490 25 P HA 0.318 nan 4.420 nan 0.000 0.276 25 P C -0.059 177.006 177.300 -0.391 0.000 1.235 25 P CA -0.071 62.447 63.100 -0.971 0.000 0.772 25 P CB 1.575 32.894 31.700 -0.635 0.000 0.871 26 V N 4.211 124.015 119.914 -0.182 0.000 2.427 26 V HA 0.419 4.539 4.120 -0.000 0.000 0.268 26 V C 1.493 177.606 176.094 0.032 0.000 1.046 26 V CA 1.130 63.395 62.300 -0.058 0.000 0.970 26 V CB -0.315 31.506 31.823 -0.002 0.000 1.001 26 V HN 1.105 nan 8.190 nan 0.000 0.476 27 G N 5.477 114.277 108.800 -0.001 0.000 2.550 27 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.277 27 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.277 27 G C 0.095 175.002 174.900 0.012 0.000 1.190 27 G CA 0.360 45.473 45.100 0.021 0.000 0.971 27 G HN 0.682 nan 8.290 nan 0.000 0.559 28 D N 1.522 121.946 120.400 0.041 0.000 2.460 28 D HA 0.351 4.991 4.640 -0.000 0.000 0.229 28 D C -0.005 176.343 176.300 0.081 0.000 1.170 28 D CA 0.398 54.423 54.000 0.042 0.000 0.827 28 D CB 0.417 41.241 40.800 0.040 0.000 0.973 28 D HN 0.341 nan 8.370 nan 0.000 0.496 29 D N 0.997 121.467 120.400 0.117 0.000 2.461 29 D HA 0.082 4.722 4.640 -0.000 0.000 0.240 29 D C 1.005 177.435 176.300 0.216 0.000 1.094 29 D CA -0.498 53.623 54.000 0.203 0.000 0.868 29 D CB 0.947 41.915 40.800 0.279 0.000 1.062 29 D HN -0.190 nan 8.370 nan 0.000 0.530 30 L N 2.961 124.269 121.223 0.142 0.000 2.551 30 L HA 0.021 4.361 4.340 -0.000 0.000 0.228 30 L C 1.147 177.931 176.870 -0.143 0.000 1.153 30 L CA 0.748 55.633 54.840 0.075 0.000 0.851 30 L CB -0.642 41.339 42.059 -0.129 0.000 0.959 30 L HN 0.441 nan 8.230 nan 0.000 0.451 31 F N -2.014 118.018 119.950 0.136 0.000 2.749 31 F HA 0.083 4.610 4.527 0.000 0.000 0.300 31 F C 0.991 177.025 175.800 0.390 0.000 1.103 31 F CA -0.154 57.909 58.000 0.105 0.000 1.342 31 F CB 0.018 39.093 39.000 0.125 0.000 1.098 31 F HN 0.061 nan 8.300 nan 0.000 0.586 32 H N -0.536 118.817 119.070 0.472 0.000 2.762 32 H HA 0.307 4.863 4.556 0.000 0.000 0.310 32 H C -1.149 174.478 175.328 0.499 0.000 1.004 32 H CA -1.214 55.085 56.048 0.418 0.000 1.267 32 H CB 0.217 30.162 29.762 0.305 0.000 1.437 32 H HN -0.110 nan 8.280 nan 0.000 0.498 33 W N 2.734 123.935 121.300 -0.166 0.000 2.703 33 W HA 0.560 5.220 4.660 -0.000 0.000 0.359 33 W C -0.495 175.825 176.519 -0.333 0.000 1.168 33 W CA -0.590 56.651 57.345 -0.173 0.000 1.177 33 W CB 1.371 30.878 29.460 0.077 0.000 1.434 33 W HN 0.438 nan 8.180 nan 0.000 0.618 34 Q N 0.861 120.652 119.800 -0.016 0.000 2.340 34 Q HA 0.696 5.036 4.340 -0.000 0.000 0.276 34 Q C -1.620 174.332 176.000 -0.079 0.000 1.048 34 Q CA -0.510 55.237 55.803 -0.092 0.000 0.832 34 Q CB 2.451 31.130 28.738 -0.099 0.000 1.373 34 Q HN 0.619 nan 8.270 nan 0.000 0.409 35 A N 1.489 124.236 122.820 -0.122 0.000 2.532 35 A HA 0.943 5.263 4.320 -0.000 0.000 0.290 35 A C -1.226 176.188 177.584 -0.283 0.000 1.143 35 A CA -0.467 51.477 52.037 -0.155 0.000 0.728 35 A CB 2.084 21.024 19.000 -0.100 0.000 1.317 35 A HN 0.605 nan 8.150 nan 0.000 0.414 36 T N 1.409 115.802 114.554 -0.268 0.000 2.991 36 T HA 0.470 4.820 4.350 -0.000 0.000 0.303 36 T C -1.124 173.501 174.700 -0.125 0.000 1.015 36 T CA -0.211 61.692 62.100 -0.327 0.000 1.007 36 T CB 1.020 69.600 68.868 -0.480 0.000 1.034 36 T HN 0.563 nan 8.240 nan 0.000 0.446 37 I N 3.484 124.045 120.570 -0.014 0.000 2.493 37 I HA 0.630 4.800 4.170 -0.000 0.000 0.298 37 I C -0.844 175.411 176.117 0.230 0.000 0.998 37 I CA -1.430 59.926 61.300 0.094 0.000 1.137 37 I CB 1.868 39.914 38.000 0.077 0.000 1.310 37 I HN 0.730 nan 8.210 nan 0.000 0.445 38 M N 5.743 125.474 119.600 0.218 0.000 2.268 38 M HA 0.527 5.007 4.480 -0.000 0.000 0.344 38 M C 0.156 176.588 176.300 0.221 0.000 1.106 38 M CA -0.203 55.260 55.300 0.272 0.000 1.010 38 M CB 1.469 34.344 32.600 0.459 0.000 1.649 38 M HN 0.622 nan 8.290 nan 0.000 0.443 39 G N 5.354 114.351 108.800 0.327 0.000 2.299 39 G HA2 0.292 4.252 3.960 -0.000 0.000 0.256 39 G HA3 0.292 4.252 3.960 -0.000 0.000 0.256 39 G C -2.677 172.312 174.900 0.148 0.000 1.259 39 G CA -0.964 44.331 45.100 0.326 0.000 0.943 39 G HN 0.528 nan 8.290 nan 0.000 0.479 40 P HA 0.029 nan 4.420 nan 0.000 0.260 40 P C -1.684 175.668 177.300 0.086 0.000 1.185 40 P CA -0.796 62.293 63.100 -0.019 0.000 0.763 40 P CB 0.710 32.406 31.700 -0.006 0.000 0.776 41 P HA -0.240 nan 4.420 nan 0.000 0.219 41 P C 0.390 177.746 177.300 0.093 0.000 1.151 41 P CA 1.671 64.846 63.100 0.125 0.000 0.850 41 P CB -0.006 31.778 31.700 0.140 0.000 0.784 42 D N -1.850 118.599 120.400 0.082 0.000 2.427 42 D HA 0.072 4.712 4.640 -0.000 0.000 0.224 42 D C 0.112 176.457 176.300 0.074 0.000 1.157 42 D CA -0.071 53.970 54.000 0.069 0.000 0.828 42 D CB 0.034 40.871 40.800 0.062 0.000 0.974 42 D HN 0.192 nan 8.370 nan 0.000 0.498 43 S N -1.455 114.300 115.700 0.093 0.000 2.689 43 S HA 0.664 5.134 4.470 -0.000 0.000 0.306 43 S C 1.394 176.022 174.600 0.047 0.000 1.104 43 S CA -0.517 57.746 58.200 0.105 0.000 0.973 43 S CB 1.856 65.171 63.200 0.191 0.000 1.121 43 S HN -0.044 nan 8.310 nan 0.000 0.523 44 A N 0.078 122.848 122.820 -0.084 0.000 2.024 44 A HA 0.012 4.332 4.320 -0.000 0.000 0.220 44 A C 0.953 178.367 177.584 -0.283 0.000 1.164 44 A CA 1.115 52.974 52.037 -0.298 0.000 0.643 44 A CB -1.061 17.572 19.000 -0.612 0.000 0.806 44 A HN 0.861 nan 8.150 nan 0.000 0.451 45 Y N 0.775 121.152 120.300 0.128 0.000 2.645 45 Y HA 0.248 4.798 4.550 -0.000 0.000 0.307 45 Y C 0.913 176.965 175.900 0.253 0.000 1.151 45 Y CA -0.299 57.954 58.100 0.255 0.000 1.291 45 Y CB -0.705 37.952 38.460 0.328 0.000 1.135 45 Y HN 0.580 nan 8.280 nan 0.000 0.523 46 Q N -0.183 119.765 119.800 0.247 0.000 2.394 46 Q HA 0.430 4.770 4.340 -0.000 0.000 0.248 46 Q C 1.259 177.354 176.000 0.159 0.000 0.992 46 Q CA 0.363 56.285 55.803 0.199 0.000 0.888 46 Q CB 1.044 29.863 28.738 0.136 0.000 1.257 46 Q HN 0.479 nan 8.270 nan 0.000 0.462 47 G N 1.038 109.925 108.800 0.145 0.000 2.212 47 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.266 47 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.266 47 G C 0.322 175.258 174.900 0.059 0.000 0.978 47 G CA -0.080 45.078 45.100 0.095 0.000 0.632 47 G HN 1.093 nan 8.290 nan 0.000 0.537 48 G N -1.046 107.787 108.800 0.055 0.000 2.412 48 G HA2 0.651 4.611 3.960 -0.000 0.000 0.318 48 G HA3 0.651 4.611 3.960 -0.000 0.000 0.318 48 G C -0.486 174.257 174.900 -0.262 0.000 1.146 48 G CA 0.016 45.031 45.100 -0.142 0.000 0.882 48 G HN 0.922 nan 8.290 nan 0.000 0.501 49 V N 1.380 121.096 119.914 -0.330 0.000 2.384 49 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 49 V C -1.011 174.957 176.094 -0.209 0.000 1.020 49 V CA -0.548 61.663 62.300 -0.149 0.000 0.850 49 V CB 0.812 32.684 31.823 0.081 0.000 0.987 49 V HN 0.515 nan 8.190 nan 0.000 0.436 50 F N 4.502 124.615 119.950 0.271 0.000 2.444 50 F HA 0.653 5.180 4.527 -0.000 0.000 0.342 50 F C -0.261 175.645 175.800 0.177 0.000 1.121 50 F CA -0.782 57.436 58.000 0.364 0.000 0.997 50 F CB 1.406 40.695 39.000 0.482 0.000 1.130 50 F HN 0.274 nan 8.300 nan 0.000 0.454 51 F N 4.178 124.232 119.950 0.173 0.000 2.404 51 F HA 0.556 5.083 4.527 0.000 0.000 0.339 51 F C -0.381 175.346 175.800 -0.122 0.000 1.105 51 F CA -0.887 57.123 58.000 0.016 0.000 1.087 51 F CB 1.067 40.091 39.000 0.040 0.000 1.143 51 F HN 0.059 nan 8.300 nan 0.000 0.491 52 L N 2.111 123.274 121.223 -0.100 0.000 2.362 52 L HA 0.455 4.795 4.340 -0.000 0.000 0.271 52 L C -0.068 176.728 176.870 -0.122 0.000 1.002 52 L CA -0.503 54.209 54.840 -0.213 0.000 0.818 52 L CB 1.866 43.705 42.059 -0.367 0.000 1.298 52 L HN 0.488 nan 8.230 nan 0.000 0.420 53 T N 2.334 116.811 114.554 -0.128 0.000 2.772 53 T HA 0.606 4.956 4.350 -0.000 0.000 0.288 53 T C -0.687 173.798 174.700 -0.358 0.000 0.994 53 T CA -0.303 61.672 62.100 -0.209 0.000 0.951 53 T CB 0.605 69.410 68.868 -0.105 0.000 0.933 53 T HN 0.253 nan 8.240 nan 0.000 0.447 54 V N 7.393 127.093 119.914 -0.357 0.000 2.370 54 V HA 0.452 4.572 4.120 -0.000 0.000 0.279 54 V C -0.217 175.650 176.094 -0.379 0.000 1.029 54 V CA -0.875 61.208 62.300 -0.362 0.000 0.870 54 V CB 1.075 32.751 31.823 -0.245 0.000 0.984 54 V HN 0.822 nan 8.190 nan 0.000 0.451 55 H N 4.556 123.572 119.070 -0.091 0.000 2.511 55 H HA 0.433 4.989 4.556 0.000 0.000 0.328 55 H C -0.907 174.344 175.328 -0.129 0.000 1.044 55 H CA -0.569 55.516 56.048 0.061 0.000 1.212 55 H CB 1.318 31.126 29.762 0.075 0.000 1.428 55 H HN 0.441 nan 8.280 nan 0.000 0.483 56 F N 4.788 124.740 119.950 0.004 0.000 2.410 56 F HA 0.211 4.738 4.527 -0.000 0.000 0.348 56 F C -1.602 174.244 175.800 0.077 0.000 1.106 56 F CA -2.271 55.653 58.000 -0.126 0.000 1.163 56 F CB 0.792 39.676 39.000 -0.192 0.000 1.129 56 F HN 0.321 nan 8.300 nan 0.000 0.516 57 P HA 0.050 nan 4.420 nan 0.000 0.276 57 P C 0.540 177.983 177.300 0.238 0.000 1.230 57 P CA -0.078 63.108 63.100 0.144 0.000 0.776 57 P CB 1.122 32.881 31.700 0.098 0.000 0.888 58 T N 0.971 115.579 114.554 0.090 0.000 2.822 58 T HA -0.158 4.192 4.350 -0.000 0.000 0.270 58 T C 1.097 175.882 174.700 0.141 0.000 1.064 58 T CA 1.971 64.084 62.100 0.022 0.000 1.131 58 T CB -0.559 68.267 68.868 -0.071 0.000 0.858 58 T HN 0.637 nan 8.240 nan 0.000 0.483 59 D N -0.786 119.717 120.400 0.170 0.000 2.325 59 D HA -0.036 4.604 4.640 -0.000 0.000 0.225 59 D C 0.443 176.934 176.300 0.318 0.000 1.096 59 D CA -0.440 53.668 54.000 0.180 0.000 0.844 59 D CB -0.392 40.477 40.800 0.115 0.000 0.925 59 D HN 0.304 nan 8.370 nan 0.000 0.513 60 Y N 2.814 123.264 120.300 0.249 0.000 2.607 60 Y HA 0.046 4.596 4.550 0.000 0.000 0.348 60 Y C -1.286 174.811 175.900 0.329 0.000 1.261 60 Y CA -1.208 57.073 58.100 0.301 0.000 1.480 60 Y CB 0.762 39.418 38.460 0.327 0.000 1.358 60 Y HN -0.119 nan 8.280 nan 0.000 0.630 61 P HA -0.042 nan 4.420 nan 0.000 0.253 61 P C 0.996 178.203 177.300 -0.154 0.000 1.260 61 P CA 0.709 63.262 63.100 -0.912 0.000 0.800 61 P CB -0.124 31.088 31.700 -0.812 0.000 1.162 62 F N 1.559 121.518 119.950 0.015 0.000 2.171 62 F HA -0.076 4.452 4.527 0.000 0.000 0.300 62 F C 1.624 177.642 175.800 0.362 0.000 1.090 62 F CA 1.278 59.368 58.000 0.151 0.000 1.293 62 F CB -0.318 38.741 39.000 0.099 0.000 1.013 62 F HN -0.077 nan 8.300 nan 0.000 0.486 63 K N 1.247 121.918 120.400 0.452 0.000 2.123 63 K HA 0.302 4.622 4.320 -0.000 0.000 0.248 63 K C -2.818 173.684 176.600 -0.164 0.000 0.969 63 K CA -2.092 54.322 56.287 0.211 0.000 0.882 63 K CB 1.618 34.191 32.500 0.120 0.000 1.080 63 K HN -0.250 nan 8.250 nan 0.000 0.441 64 P HA 0.153 nan 4.420 nan 0.000 0.274 64 P C -2.674 174.183 177.300 -0.740 0.000 1.237 64 P CA -1.440 60.687 63.100 -1.620 0.000 0.793 64 P CB 0.333 31.148 31.700 -1.475 0.000 0.977 65 P HA 0.192 nan 4.420 nan 0.000 0.284 65 P C -0.529 176.506 177.300 -0.442 0.000 1.253 65 P CA -0.415 62.265 63.100 -0.699 0.000 0.800 65 P CB 0.574 31.692 31.700 -0.972 0.000 0.961 66 K N 4.911 125.134 120.400 -0.294 0.000 2.250 66 K HA 0.241 4.561 4.320 -0.000 0.000 0.285 66 K C -0.043 176.517 176.600 -0.067 0.000 1.097 66 K CA -0.361 55.864 56.287 -0.104 0.000 0.913 66 K CB -0.968 31.554 32.500 0.036 0.000 1.179 66 K HN 0.363 nan 8.250 nan 0.000 0.462 67 I N 0.783 121.287 120.570 -0.110 0.000 2.530 67 I HA 0.842 5.012 4.170 -0.000 0.000 0.297 67 I C -1.035 175.060 176.117 -0.037 0.000 1.011 67 I CA -1.175 60.054 61.300 -0.118 0.000 1.107 67 I CB 1.154 39.042 38.000 -0.186 0.000 1.285 67 I HN 0.539 nan 8.210 nan 0.000 0.436 68 A N 4.660 127.466 122.820 -0.022 0.000 2.454 68 A HA 0.758 5.078 4.320 -0.000 0.000 0.302 68 A C -1.696 175.908 177.584 0.034 0.000 1.079 68 A CA -0.467 51.601 52.037 0.051 0.000 0.731 68 A CB 1.308 20.373 19.000 0.109 0.000 1.299 68 A HN 0.592 nan 8.150 nan 0.000 0.413 69 F N 1.687 121.648 119.950 0.018 0.000 2.375 69 F HA 0.348 4.874 4.527 -0.000 0.000 0.362 69 F C 1.515 177.365 175.800 0.083 0.000 1.129 69 F CA 0.307 58.329 58.000 0.038 0.000 1.154 69 F CB 1.522 40.515 39.000 -0.012 0.000 1.205 69 F HN 0.635 nan 8.300 nan 0.000 0.513 70 T N 1.712 116.438 114.554 0.286 0.000 2.942 70 T HA -0.040 4.310 4.350 -0.000 0.000 0.265 70 T C 0.786 175.656 174.700 0.284 0.000 1.062 70 T CA 0.993 63.238 62.100 0.242 0.000 1.139 70 T CB -0.079 68.904 68.868 0.192 0.000 0.883 70 T HN 0.412 nan 8.240 nan 0.000 0.468 71 T N 3.005 117.847 114.554 0.480 0.000 2.817 71 T HA 0.340 4.690 4.350 -0.000 0.000 0.293 71 T C 0.058 175.010 174.700 0.420 0.000 0.964 71 T CA -0.636 61.746 62.100 0.470 0.000 1.085 71 T CB 1.138 70.408 68.868 0.670 0.000 0.921 71 T HN -0.023 nan 8.240 nan 0.000 0.502 72 K N 2.596 123.121 120.400 0.207 0.000 2.489 72 K HA 0.355 4.675 4.320 -0.000 0.000 0.278 72 K C -0.315 176.488 176.600 0.339 0.000 1.000 72 K CA 0.254 56.592 56.287 0.085 0.000 1.012 72 K CB 0.166 32.362 32.500 -0.506 0.000 0.903 72 K HN 0.541 nan 8.250 nan 0.000 0.485 73 I N 2.666 123.379 120.570 0.238 0.000 2.644 73 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 73 I C -1.488 174.727 176.117 0.165 0.000 1.180 73 I CA -1.107 60.311 61.300 0.196 0.000 1.040 73 I CB 1.109 38.785 38.000 -0.540 0.000 1.255 73 I HN 0.596 nan 8.210 nan 0.000 0.422 74 Y N 7.458 127.800 120.300 0.070 0.000 2.632 74 Y HA 0.369 4.919 4.550 -0.000 0.000 0.336 74 Y C -0.984 174.929 175.900 0.021 0.000 1.237 74 Y CA 0.147 58.025 58.100 -0.369 0.000 1.595 74 Y CB -0.403 37.529 38.460 -0.881 0.000 1.508 74 Y HN 0.540 nan 8.280 nan 0.000 0.480 75 H N 5.740 124.596 119.070 -0.357 0.000 2.717 75 H HA 0.354 4.910 4.556 -0.000 0.000 0.366 75 H C -2.038 173.094 175.328 -0.326 0.000 1.132 75 H CA -2.289 53.611 56.048 -0.246 0.000 1.180 75 H CB 2.389 31.955 29.762 -0.327 0.000 1.678 75 H HN 0.202 nan 8.280 nan 0.000 0.537 76 P HA -0.099 nan 4.420 nan 0.000 0.221 76 P C -0.031 177.105 177.300 -0.273 0.000 1.150 76 P CA 0.975 63.797 63.100 -0.463 0.000 0.800 76 P CB 0.596 31.952 31.700 -0.574 0.000 0.787 77 N N 0.227 118.823 118.700 -0.174 0.000 2.276 77 N HA 0.190 4.930 4.740 -0.000 0.000 0.212 77 N C 0.428 175.952 175.510 0.023 0.000 1.127 77 N CA 0.324 53.367 53.050 -0.013 0.000 0.834 77 N CB 0.587 39.116 38.487 0.071 0.000 1.014 77 N HN 0.339 nan 8.380 nan 0.000 0.491 78 I N -0.133 120.425 120.570 -0.022 0.000 2.752 78 I HA 0.245 4.415 4.170 -0.000 0.000 0.295 78 I C -0.452 175.624 176.117 -0.067 0.000 1.219 78 I CA -1.041 60.225 61.300 -0.056 0.000 1.030 78 I CB 2.201 40.102 38.000 -0.165 0.000 1.259 78 I HN -0.036 nan 8.210 nan 0.000 0.423 79 N N 1.516 120.198 118.700 -0.029 0.000 2.879 79 N HA 0.307 5.047 4.740 -0.000 0.000 0.329 79 N C 0.837 176.363 175.510 0.028 0.000 1.337 79 N CA -0.448 52.598 53.050 -0.007 0.000 0.844 79 N CB 1.205 39.693 38.487 0.002 0.000 1.236 79 N HN 0.602 nan 8.380 nan 0.000 0.601 80 S N -0.884 114.845 115.700 0.049 0.000 2.469 80 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 80 S C 0.694 175.322 174.600 0.048 0.000 0.998 80 S CA 1.291 59.529 58.200 0.063 0.000 0.957 80 S CB -1.056 62.182 63.200 0.064 0.000 0.764 80 S HN 0.771 nan 8.310 nan 0.000 0.514 81 N N 0.156 118.884 118.700 0.047 0.000 2.214 81 N HA 0.445 5.185 4.740 -0.000 0.000 0.214 81 N C 1.059 176.617 175.510 0.081 0.000 1.132 81 N CA 0.178 53.261 53.050 0.055 0.000 0.856 81 N CB 0.239 38.753 38.487 0.044 0.000 1.020 81 N HN 0.390 nan 8.380 nan 0.000 0.509 82 G N -0.396 108.459 108.800 0.091 0.000 2.162 82 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.260 82 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.260 82 G C -0.050 174.938 174.900 0.146 0.000 0.976 82 G CA 0.351 45.544 45.100 0.156 0.000 0.655 82 G HN 0.393 nan 8.290 nan 0.000 0.533 83 S N 0.104 115.854 115.700 0.083 0.000 2.549 83 S HA 0.494 4.964 4.470 -0.000 0.000 0.286 83 S C 0.621 175.254 174.600 0.056 0.000 1.314 83 S CA 0.180 58.417 58.200 0.062 0.000 1.062 83 S CB 0.786 64.007 63.200 0.034 0.000 0.865 83 S HN 0.407 nan 8.310 nan 0.000 0.498 84 I N 2.650 123.252 120.570 0.054 0.000 2.404 84 I HA 0.311 4.481 4.170 -0.000 0.000 0.293 84 I C -0.051 176.073 176.117 0.012 0.000 0.992 84 I CA -0.733 60.593 61.300 0.043 0.000 1.149 84 I CB 1.375 39.416 38.000 0.069 0.000 1.315 84 I HN 0.683 nan 8.210 nan 0.000 0.446 85 C N 5.990 125.293 119.300 0.006 0.000 2.242 85 C HA 0.737 5.197 4.460 -0.000 0.000 0.317 85 C C -0.565 174.426 174.990 0.002 0.000 1.087 85 C CA -0.806 58.211 59.018 -0.001 0.000 1.535 85 C CB -0.460 27.275 27.740 -0.008 0.000 1.893 85 C HN 0.645 nan 8.230 nan 0.000 0.426 86 L N 4.051 125.275 121.223 0.003 0.000 2.346 86 L HA 0.547 4.887 4.340 -0.000 0.000 0.276 86 L C 0.944 177.828 176.870 0.023 0.000 1.006 86 L CA 0.269 55.116 54.840 0.011 0.000 0.817 86 L CB 1.367 43.432 42.059 0.010 0.000 1.272 86 L HN 0.799 nan 8.230 nan 0.000 0.421 87 D N 3.537 123.954 120.400 0.028 0.000 2.133 87 D HA -0.304 4.336 4.640 -0.000 0.000 0.192 87 D C 1.613 177.957 176.300 0.073 0.000 1.001 87 D CA 2.407 56.431 54.000 0.040 0.000 0.844 87 D CB -0.585 40.234 40.800 0.032 0.000 0.944 87 D HN 0.678 nan 8.370 nan 0.000 0.447 88 I N -2.246 118.379 120.570 0.091 0.000 3.083 88 I HA -0.019 4.151 4.170 -0.000 0.000 0.273 88 I C 1.171 177.433 176.117 0.243 0.000 1.297 88 I CA 0.478 61.880 61.300 0.170 0.000 1.452 88 I CB -0.122 37.970 38.000 0.153 0.000 1.078 88 I HN -0.076 nan 8.210 nan 0.000 0.484 89 L N 0.813 122.099 121.223 0.104 0.000 2.552 89 L HA 0.076 4.416 4.340 -0.000 0.000 0.227 89 L C 1.939 178.777 176.870 -0.054 0.000 1.146 89 L CA 1.236 56.074 54.840 -0.004 0.000 0.858 89 L CB -0.807 41.227 42.059 -0.043 0.000 0.969 89 L HN 0.501 nan 8.230 nan 0.000 0.451 90 R N -3.355 117.180 120.500 0.057 0.000 2.305 90 R HA 0.043 4.383 4.340 -0.000 0.000 0.040 90 R C 1.879 178.245 176.300 0.109 0.000 0.818 90 R CA 1.023 57.155 56.100 0.053 0.000 3.145 90 R CB -0.644 29.648 30.300 -0.013 0.000 1.118 90 R HN -0.002 nan 8.270 nan 0.000 0.538 91 S N 0.788 116.536 115.700 0.081 0.000 2.382 91 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 91 S C 0.587 175.238 174.600 0.085 0.000 1.027 91 S CA 1.244 59.486 58.200 0.069 0.000 0.991 91 S CB -0.048 63.178 63.200 0.043 0.000 0.823 91 S HN 0.388 nan 8.310 nan 0.000 0.469 92 Q N -0.258 119.608 119.800 0.109 0.000 2.333 92 Q HA 0.149 4.489 4.340 -0.000 0.000 0.365 92 Q C -1.143 174.927 176.000 0.116 0.000 0.882 92 Q CA -0.276 55.578 55.803 0.083 0.000 1.124 92 Q CB 0.727 29.491 28.738 0.043 0.000 1.345 92 Q HN 0.561 nan 8.270 nan 0.000 0.409 93 W N 1.061 122.349 121.300 -0.020 0.000 2.381 93 W HA 0.616 5.276 4.660 0.001 0.000 0.329 93 W C -1.129 175.362 176.519 -0.046 0.000 1.157 93 W CA -0.267 57.062 57.345 -0.027 0.000 1.240 93 W CB 1.766 31.218 29.460 -0.013 0.000 1.199 93 W HN 0.062 nan 8.180 nan 0.000 0.579 94 S N 5.047 119.984 115.700 -1.272 0.000 2.541 94 S HA 0.440 4.910 4.470 -0.000 0.000 0.280 94 S C -1.880 171.868 174.600 -1.420 0.000 1.112 94 S CA -1.443 56.130 58.200 -1.045 0.000 0.925 94 S CB 2.220 65.081 63.200 -0.565 0.000 1.067 94 S HN 0.279 nan 8.310 nan 0.000 0.479 95 P HA -0.063 nan 4.420 nan 0.000 0.218 95 P C 1.287 178.233 177.300 -0.590 0.000 1.146 95 P CA 1.577 64.262 63.100 -0.692 0.000 0.813 95 P CB 0.048 31.329 31.700 -0.698 0.000 0.778 96 A N -0.375 122.129 122.820 -0.526 0.000 1.865 96 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 96 A C 1.141 178.526 177.584 -0.332 0.000 1.191 96 A CA 0.982 52.806 52.037 -0.356 0.000 0.623 96 A CB -1.587 17.240 19.000 -0.289 0.000 0.826 96 A HN 0.107 nan 8.150 nan 0.000 0.444 97 L N 0.962 121.906 121.223 -0.466 0.000 2.529 97 L HA 0.138 4.478 4.340 -0.000 0.000 0.287 97 L C 0.950 177.744 176.870 -0.127 0.000 1.241 97 L CA 0.299 54.951 54.840 -0.313 0.000 0.857 97 L CB 0.028 41.856 42.059 -0.384 0.000 1.113 97 L HN 0.560 nan 8.230 nan 0.000 0.504 98 T N -1.505 113.070 114.554 0.034 0.000 2.950 98 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 98 T C 1.064 175.875 174.700 0.184 0.000 1.035 98 T CA -0.964 61.223 62.100 0.146 0.000 1.028 98 T CB 1.726 70.651 68.868 0.094 0.000 1.109 98 T HN 0.197 nan 8.240 nan 0.000 0.514 99 V N 1.533 121.550 119.914 0.171 0.000 2.392 99 V HA -0.190 3.930 4.120 -0.000 0.000 0.249 99 V C 2.943 179.080 176.094 0.071 0.000 1.059 99 V CA 2.423 64.761 62.300 0.063 0.000 1.051 99 V CB -1.351 30.463 31.823 -0.014 0.000 0.658 99 V HN 1.013 nan 8.190 nan 0.000 0.455 100 S N -0.381 115.377 115.700 0.095 0.000 2.359 100 S HA -0.295 4.175 4.470 -0.000 0.000 0.223 100 S C 2.032 176.663 174.600 0.052 0.000 1.039 100 S CA 1.911 60.157 58.200 0.076 0.000 1.042 100 S CB -0.382 62.864 63.200 0.077 0.000 0.915 100 S HN 0.456 nan 8.310 nan 0.000 0.439 101 K N 1.212 121.645 120.400 0.055 0.000 2.020 101 K HA -0.076 4.244 4.320 -0.000 0.000 0.212 101 K C 1.953 178.577 176.600 0.040 0.000 1.050 101 K CA 1.330 57.641 56.287 0.040 0.000 0.929 101 K CB -1.060 31.460 32.500 0.034 0.000 0.714 101 K HN 0.217 nan 8.250 nan 0.000 0.443 102 V N 1.292 121.243 119.914 0.062 0.000 2.453 102 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 102 V C 2.161 178.253 176.094 -0.002 0.000 1.068 102 V CA 1.695 64.019 62.300 0.041 0.000 1.070 102 V CB -0.604 31.238 31.823 0.032 0.000 0.664 102 V HN 0.249 nan 8.190 nan 0.000 0.461 103 L N -0.711 120.510 121.223 -0.004 0.000 1.994 103 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 103 L C 2.440 179.297 176.870 -0.022 0.000 1.071 103 L CA 1.192 56.017 54.840 -0.024 0.000 0.745 103 L CB -0.663 41.392 42.059 -0.006 0.000 0.892 103 L HN 0.290 nan 8.230 nan 0.000 0.431 104 L N -0.611 120.609 121.223 -0.005 0.000 2.131 104 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 104 L C 2.658 179.520 176.870 -0.013 0.000 1.092 104 L CA 1.421 56.257 54.840 -0.007 0.000 0.759 104 L CB -1.932 40.130 42.059 0.005 0.000 0.903 104 L HN 0.192 nan 8.230 nan 0.000 0.435 105 S N 0.204 115.900 115.700 -0.006 0.000 2.356 105 S HA -0.083 4.387 4.470 -0.000 0.000 0.223 105 S C 1.990 176.575 174.600 -0.025 0.000 1.032 105 S CA 0.951 59.148 58.200 -0.005 0.000 1.005 105 S CB -0.122 63.085 63.200 0.011 0.000 0.867 105 S HN 0.264 nan 8.310 nan 0.000 0.449 106 I N 1.084 121.629 120.570 -0.041 0.000 2.439 106 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 106 I C 2.607 178.661 176.117 -0.105 0.000 1.139 106 I CA 0.444 61.699 61.300 -0.075 0.000 1.438 106 I CB -1.675 36.285 38.000 -0.067 0.000 1.085 106 I HN 0.390 nan 8.210 nan 0.000 0.427 107 C N 0.805 120.060 119.300 -0.075 0.000 2.413 107 C HA -0.157 4.303 4.460 -0.000 0.000 0.276 107 C C 3.229 178.183 174.990 -0.059 0.000 1.248 107 C CA 1.700 60.672 59.018 -0.076 0.000 1.742 107 C CB -0.789 26.916 27.740 -0.059 0.000 2.017 107 C HN 0.509 nan 8.230 nan 0.000 0.481 108 S N 0.133 115.812 115.700 -0.035 0.000 2.414 108 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 108 S C 1.703 176.304 174.600 0.002 0.000 1.022 108 S CA 0.842 59.040 58.200 -0.004 0.000 0.958 108 S CB -0.402 62.802 63.200 0.006 0.000 0.797 108 S HN 0.691 nan 8.310 nan 0.000 0.493 109 L N 1.567 122.771 121.223 -0.033 0.000 2.079 109 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 109 L C 1.949 178.796 176.870 -0.038 0.000 1.081 109 L CA 1.230 56.054 54.840 -0.027 0.000 0.752 109 L CB -0.307 41.708 42.059 -0.074 0.000 0.896 109 L HN 0.332 nan 8.230 nan 0.000 0.433 110 L N -1.561 119.540 121.223 -0.203 0.000 2.017 110 L HA -0.302 4.038 4.340 -0.000 0.000 0.208 110 L C 2.741 179.740 176.870 0.216 0.000 1.073 110 L CA 1.387 56.063 54.840 -0.273 0.000 0.745 110 L CB -0.865 40.935 42.059 -0.432 0.000 0.894 110 L HN 0.406 nan 8.230 nan 0.000 0.432 111 C N -0.298 119.091 119.300 0.149 0.000 2.442 111 C HA -0.168 4.292 4.460 -0.000 0.000 0.279 111 C C 1.301 176.408 174.990 0.196 0.000 1.237 111 C CA 0.716 59.847 59.018 0.188 0.000 1.722 111 C CB -0.572 27.236 27.740 0.114 0.000 2.056 111 C HN 0.436 nan 8.230 nan 0.000 0.469 112 D N 0.436 120.918 120.400 0.137 0.000 2.477 112 D HA 0.328 4.968 4.640 -0.000 0.000 0.239 112 D C -2.221 174.112 176.300 0.056 0.000 1.102 112 D CA -1.588 52.483 54.000 0.117 0.000 0.901 112 D CB 0.812 41.673 40.800 0.101 0.000 1.026 112 D HN 0.301 nan 8.370 nan 0.000 0.515 113 P HA 0.132 nan 4.420 nan 0.000 0.274 113 P C -0.558 176.613 177.300 -0.213 0.000 1.256 113 P CA -0.596 62.373 63.100 -0.217 0.000 0.795 113 P CB 0.762 32.018 31.700 -0.740 0.000 1.038 114 N N 1.360 119.954 118.700 -0.177 0.000 2.609 114 N HA 0.145 4.885 4.740 -0.000 0.000 0.234 114 N C -1.549 173.886 175.510 -0.125 0.000 1.001 114 N CA -2.396 50.600 53.050 -0.091 0.000 0.926 114 N CB 0.785 39.245 38.487 -0.046 0.000 1.130 114 N HN 0.191 nan 8.380 nan 0.000 0.510 115 P HA -0.069 nan 4.420 nan 0.000 0.215 115 P C 0.393 177.668 177.300 -0.041 0.000 1.157 115 P CA 1.074 64.157 63.100 -0.029 0.000 0.863 115 P CB 0.551 32.340 31.700 0.150 0.000 0.787 116 D N -0.522 119.866 120.400 -0.020 0.000 2.378 116 D HA -0.088 4.552 4.640 -0.000 0.000 0.227 116 D C 0.702 176.984 176.300 -0.030 0.000 1.012 116 D CA 0.939 54.925 54.000 -0.023 0.000 0.905 116 D CB -0.727 40.066 40.800 -0.013 0.000 0.895 116 D HN 0.231 nan 8.370 nan 0.000 0.532 117 D N 0.041 120.416 120.400 -0.041 0.000 2.755 117 D HA 0.082 4.722 4.640 -0.000 0.000 0.257 117 D C -2.326 173.937 176.300 -0.061 0.000 1.291 117 D CA -1.789 52.186 54.000 -0.041 0.000 0.836 117 D CB 0.332 41.113 40.800 -0.032 0.000 1.059 117 D HN 0.035 nan 8.370 nan 0.000 0.486 118 P HA -0.049 nan 4.420 nan 0.000 0.268 118 P C 0.216 177.474 177.300 -0.070 0.000 1.208 118 P CA -0.313 62.731 63.100 -0.094 0.000 0.777 118 P CB 1.758 33.404 31.700 -0.090 0.000 0.875 119 L N 2.585 123.761 121.223 -0.079 0.000 2.749 119 L HA 0.235 4.575 4.340 -0.000 0.000 0.242 119 L C 0.194 177.029 176.870 -0.058 0.000 1.103 119 L CA 0.699 55.506 54.840 -0.055 0.000 0.906 119 L CB 0.606 42.636 42.059 -0.048 0.000 1.228 119 L HN 0.102 nan 8.230 nan 0.000 0.517 120 V N 0.825 120.686 119.914 -0.088 0.000 2.538 120 V HA 0.289 4.409 4.120 -0.000 0.000 0.265 120 V C -1.702 174.332 176.094 -0.100 0.000 0.977 120 V CA -0.849 61.399 62.300 -0.087 0.000 0.852 120 V CB 1.193 32.949 31.823 -0.111 0.000 1.058 120 V HN -0.039 nan 8.190 nan 0.000 0.462 121 P HA -0.223 nan 4.420 nan 0.000 0.218 121 P C 1.270 178.535 177.300 -0.059 0.000 1.154 121 P CA 1.685 64.750 63.100 -0.058 0.000 0.872 121 P CB 0.447 32.127 31.700 -0.034 0.000 0.790 122 D N -1.437 118.935 120.400 -0.045 0.000 2.117 122 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 122 D C 1.742 178.014 176.300 -0.047 0.000 0.982 122 D CA 0.596 54.580 54.000 -0.027 0.000 0.828 122 D CB -0.572 40.230 40.800 0.003 0.000 0.967 122 D HN 0.074 nan 8.370 nan 0.000 0.464 123 I N -0.554 119.947 120.570 -0.115 0.000 2.676 123 I HA -0.075 4.095 4.170 -0.000 0.000 0.259 123 I C 1.796 177.755 176.117 -0.264 0.000 1.194 123 I CA 0.785 61.956 61.300 -0.215 0.000 1.473 123 I CB 0.081 37.757 38.000 -0.539 0.000 1.096 123 I HN 0.013 nan 8.210 nan 0.000 0.443 124 A N -0.040 122.648 122.820 -0.220 0.000 1.970 124 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 124 A C 2.273 179.793 177.584 -0.107 0.000 1.170 124 A CA 1.206 53.119 52.037 -0.207 0.000 0.645 124 A CB -0.448 18.453 19.000 -0.164 0.000 0.816 124 A HN 0.602 nan 8.150 nan 0.000 0.447 125 Q N -0.544 119.210 119.800 -0.076 0.000 2.187 125 Q HA -0.009 4.331 4.340 -0.000 0.000 0.199 125 Q C 1.877 177.860 176.000 -0.028 0.000 0.957 125 Q CA 1.192 56.969 55.803 -0.043 0.000 0.857 125 Q CB -0.153 28.570 28.738 -0.026 0.000 0.929 125 Q HN 0.715 nan 8.270 nan 0.000 0.453 126 I N -0.063 120.501 120.570 -0.009 0.000 2.286 126 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 126 I C 2.032 178.164 176.117 0.024 0.000 1.104 126 I CA 0.961 62.295 61.300 0.056 0.000 1.397 126 I CB -0.125 37.978 38.000 0.171 0.000 1.072 126 I HN 0.330 nan 8.210 nan 0.000 0.417 127 Y N 1.939 122.066 120.300 -0.287 0.000 2.049 127 Y HA -0.334 4.216 4.550 -0.000 0.000 0.277 127 Y C 2.579 178.350 175.900 -0.215 0.000 1.143 127 Y CA 1.898 59.718 58.100 -0.465 0.000 1.115 127 Y CB -0.552 37.394 38.460 -0.858 0.000 0.975 127 Y HN -0.033 nan 8.280 nan 0.000 0.487 128 K N 0.355 120.611 120.400 -0.240 0.000 2.001 128 K HA -0.202 4.118 4.320 -0.000 0.000 0.214 128 K C 2.472 178.952 176.600 -0.200 0.000 1.050 128 K CA 2.053 58.179 56.287 -0.269 0.000 0.934 128 K CB -0.932 31.504 32.500 -0.107 0.000 0.718 128 K HN 0.579 nan 8.250 nan 0.000 0.443 129 S N 0.063 115.697 115.700 -0.110 0.000 2.382 129 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 129 S C 0.592 175.155 174.600 -0.062 0.000 1.027 129 S CA 1.269 59.428 58.200 -0.069 0.000 0.991 129 S CB 0.081 63.263 63.200 -0.031 0.000 0.823 129 S HN 0.310 nan 8.310 nan 0.000 0.469 130 D N -0.206 120.163 120.400 -0.051 0.000 2.318 130 D HA 0.285 4.925 4.640 -0.000 0.000 0.233 130 D C -0.027 176.298 176.300 0.041 0.000 1.348 130 D CA -0.371 53.622 54.000 -0.012 0.000 0.983 130 D CB 1.035 41.852 40.800 0.028 0.000 1.416 130 D HN 0.144 nan 8.370 nan 0.000 0.558 131 K N 1.522 121.920 120.400 -0.004 0.000 2.228 131 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 131 K C 1.553 178.266 176.600 0.187 0.000 1.051 131 K CA 0.429 56.802 56.287 0.143 0.000 0.960 131 K CB 0.548 33.063 32.500 0.026 0.000 0.743 131 K HN 0.434 nan 8.250 nan 0.000 0.458 132 E N 1.952 122.203 120.200 0.084 0.000 2.130 132 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 132 E C 1.453 178.083 176.600 0.051 0.000 0.998 132 E CA 1.490 57.922 56.400 0.054 0.000 0.806 132 E CB 0.211 29.924 29.700 0.023 0.000 0.738 132 E HN 0.220 nan 8.360 nan 0.000 0.459 133 K N -0.764 119.688 120.400 0.087 0.000 2.137 133 K HA -0.114 4.206 4.320 -0.000 0.000 0.202 133 K C 2.099 178.781 176.600 0.136 0.000 1.052 133 K CA 0.871 57.192 56.287 0.056 0.000 0.961 133 K CB -0.283 32.288 32.500 0.118 0.000 0.741 133 K HN 0.182 nan 8.250 nan 0.000 0.452 134 Y N 2.781 123.190 120.300 0.182 0.000 2.128 134 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 134 Y C 1.076 177.093 175.900 0.194 0.000 1.154 134 Y CA 1.619 59.912 58.100 0.321 0.000 1.149 134 Y CB -0.543 38.092 38.460 0.291 0.000 0.976 134 Y HN 0.061 nan 8.280 nan 0.000 0.505 135 N N -0.044 118.622 118.700 -0.057 0.000 2.627 135 N HA -0.041 4.699 4.740 -0.000 0.000 0.196 135 N C 1.294 176.680 175.510 -0.207 0.000 1.268 135 N CA 0.092 53.010 53.050 -0.220 0.000 0.904 135 N CB 0.054 38.509 38.487 -0.053 0.000 1.016 135 N HN 0.451 nan 8.380 nan 0.000 0.448 136 R N -0.737 119.636 120.500 -0.212 0.000 2.167 136 R HA 0.149 4.489 4.340 -0.000 0.000 0.195 136 R C 1.508 177.658 176.300 -0.249 0.000 1.027 136 R CA -0.059 55.907 56.100 -0.224 0.000 1.114 136 R CB -0.113 30.033 30.300 -0.256 0.000 1.075 136 R HN 0.284 nan 8.270 nan 0.000 0.538 137 H N 1.288 120.193 119.070 -0.275 0.000 2.289 137 H HA -0.139 4.417 4.556 -0.000 0.000 0.294 137 H C 2.068 177.138 175.328 -0.430 0.000 1.095 137 H CA 1.991 57.748 56.048 -0.485 0.000 1.256 137 H CB -0.321 28.675 29.762 -1.277 0.000 1.359 137 H HN 0.273 nan 8.280 nan 0.000 0.487 138 A N 1.553 124.193 122.820 -0.300 0.000 1.917 138 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 138 A C 2.562 180.119 177.584 -0.044 0.000 1.182 138 A CA 1.899 53.821 52.037 -0.192 0.000 0.633 138 A CB -0.487 18.119 19.000 -0.656 0.000 0.819 138 A HN 0.395 nan 8.150 nan 0.000 0.448 139 R N -0.485 119.955 120.500 -0.100 0.000 2.075 139 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 139 R C 2.118 178.469 176.300 0.085 0.000 1.126 139 R CA 1.462 57.555 56.100 -0.012 0.000 0.963 139 R CB -0.395 29.871 30.300 -0.056 0.000 0.858 139 R HN 0.695 nan 8.270 nan 0.000 0.435 140 E N -0.285 119.976 120.200 0.103 0.000 2.118 140 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 140 E C 1.630 178.361 176.600 0.219 0.000 0.992 140 E CA 1.175 57.658 56.400 0.138 0.000 0.804 140 E CB -0.087 29.713 29.700 0.167 0.000 0.741 140 E HN 0.408 nan 8.360 nan 0.000 0.458 141 W N 0.749 122.080 121.300 0.051 0.000 2.476 141 W HA -0.013 4.647 4.660 0.000 0.000 0.281 141 W C 2.409 179.075 176.519 0.245 0.000 1.230 141 W CA 0.854 58.323 57.345 0.207 0.000 1.287 141 W CB -0.766 28.933 29.460 0.398 0.000 1.108 141 W HN -0.031 nan 8.180 nan 0.000 0.567 142 T N 0.559 115.378 114.554 0.443 0.000 2.746 142 T HA -0.254 4.096 4.350 -0.000 0.000 0.267 142 T C 1.633 176.424 174.700 0.151 0.000 1.039 142 T CA 2.012 64.316 62.100 0.341 0.000 1.142 142 T CB -0.319 68.730 68.868 0.301 0.000 0.866 142 T HN 0.404 nan 8.240 nan 0.000 0.444 143 Q N 0.200 120.051 119.800 0.085 0.000 2.403 143 Q HA 0.211 4.551 4.340 -0.000 0.000 0.203 143 Q C 1.918 177.880 176.000 -0.063 0.000 0.932 143 Q CA 0.615 56.423 55.803 0.009 0.000 0.945 143 Q CB 0.087 28.825 28.738 -0.000 0.000 1.045 143 Q HN 0.238 nan 8.270 nan 0.000 0.511 144 K N -0.611 119.706 120.400 -0.138 0.000 2.360 144 K HA 0.063 4.383 4.320 -0.000 0.000 0.196 144 K C -0.043 176.257 176.600 -0.501 0.000 1.049 144 K CA 0.270 56.324 56.287 -0.388 0.000 1.049 144 K CB 0.650 32.770 32.500 -0.634 0.000 0.881 144 K HN 0.234 nan 8.250 nan 0.000 0.542 145 Y N -1.607 118.716 120.300 0.039 0.000 2.476 145 Y HA 0.353 4.903 4.550 -0.000 0.000 0.261 145 Y C 0.951 176.876 175.900 0.042 0.000 1.077 145 Y CA -0.051 58.081 58.100 0.053 0.000 1.240 145 Y CB 1.199 39.737 38.460 0.130 0.000 1.317 145 Y HN 0.071 nan 8.280 nan 0.000 0.540 146 A N -0.701 122.190 122.820 0.117 0.000 2.603 146 A HA 0.413 4.733 4.320 -0.000 0.000 0.277 146 A C 0.467 178.014 177.584 -0.062 0.000 1.158 146 A CA -0.083 51.915 52.037 -0.066 0.000 0.962 146 A CB 0.072 18.807 19.000 -0.441 0.000 1.189 146 A HN -0.021 nan 8.150 nan 0.000 0.552 147 M N 0.000 119.592 119.600 -0.014 0.000 2.572 147 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 147 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 147 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411