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 2x4r_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.310 176.300 0.017 0.000 1.140 0 M CA 0.000 55.304 55.300 0.006 0.000 0.988 0 M CB 0.000 32.610 32.600 0.017 0.000 1.302 1 I N 3.183 123.752 120.570 -0.003 0.000 2.775 1 I HA 0.018 4.167 4.170 -0.036 0.000 0.290 1 I C -0.386 175.783 176.117 0.087 0.000 1.203 1 I CA 0.734 62.032 61.300 -0.004 0.000 1.433 1 I CB 0.374 38.297 38.000 -0.128 0.000 1.354 1 I HN 0.588 nan 8.210 nan 0.000 0.579 2 Q N 6.586 126.452 119.800 0.111 0.000 2.275 2 Q HA 0.460 4.778 4.340 -0.036 0.000 0.258 2 Q C -1.316 174.800 176.000 0.194 0.000 0.960 2 Q CA -0.774 55.147 55.803 0.196 0.000 0.801 2 Q CB 2.506 31.334 28.738 0.149 0.000 1.302 2 Q HN 0.567 nan 8.270 nan 0.000 0.433 3 R N 0.804 121.463 120.500 0.266 0.000 2.711 3 R HA 0.607 4.926 4.340 -0.036 0.000 0.284 3 R C -0.563 175.870 176.300 0.221 0.000 0.968 3 R CA -0.830 55.392 56.100 0.203 0.000 0.924 3 R CB 1.756 32.160 30.300 0.174 0.000 1.162 3 R HN 0.328 nan 8.270 nan 0.000 0.465 4 T N 4.003 118.651 114.554 0.157 0.000 2.856 4 T HA 0.235 4.564 4.350 -0.036 0.000 0.292 4 T C -2.273 172.485 174.700 0.096 0.000 0.980 4 T CA -1.358 60.820 62.100 0.130 0.000 1.091 4 T CB 1.070 69.999 68.868 0.102 0.000 0.936 4 T HN 0.284 nan 8.240 nan 0.000 0.503 5 P HA 0.247 nan 4.420 nan 0.000 0.271 5 P C -0.586 176.739 177.300 0.042 0.000 1.216 5 P CA -0.394 62.730 63.100 0.040 0.000 0.771 5 P CB 0.463 32.072 31.700 -0.153 0.000 0.864 6 K N 2.797 123.233 120.400 0.061 0.000 2.183 6 K HA 0.504 4.802 4.320 -0.036 0.000 0.274 6 K C -0.191 176.429 176.600 0.034 0.000 1.009 6 K CA -0.352 55.964 56.287 0.047 0.000 0.888 6 K CB 0.745 33.279 32.500 0.058 0.000 1.078 6 K HN 0.409 nan 8.250 nan 0.000 0.459 7 I N 2.836 123.437 120.570 0.053 0.000 2.433 7 I HA 0.194 4.343 4.170 -0.036 0.000 0.292 7 I C -0.422 175.780 176.117 0.141 0.000 1.001 7 I CA -0.643 60.702 61.300 0.075 0.000 1.119 7 I CB 1.739 39.768 38.000 0.048 0.000 1.289 7 I HN 0.396 nan 8.210 nan 0.000 0.438 8 Q N 5.493 125.434 119.800 0.234 0.000 2.340 8 Q HA 0.600 4.919 4.340 -0.036 0.000 0.268 8 Q C -1.383 174.879 176.000 0.437 0.000 1.031 8 Q CA -0.824 55.166 55.803 0.311 0.000 0.804 8 Q CB 3.364 32.279 28.738 0.296 0.000 1.286 8 Q HN 0.391 nan 8.270 nan 0.000 0.448 9 V N 3.781 123.938 119.914 0.404 0.000 2.409 9 V HA 0.629 4.727 4.120 -0.036 0.000 0.291 9 V C -0.873 175.556 176.094 0.559 0.000 1.020 9 V CA -0.708 61.809 62.300 0.361 0.000 0.848 9 V CB 0.208 32.185 31.823 0.256 0.000 0.990 9 V HN 0.783 nan 8.190 nan 0.000 0.430 10 Y N 1.688 122.099 120.300 0.185 0.000 2.750 10 Y HA 0.785 5.314 4.550 -0.036 0.000 0.335 10 Y C -0.326 175.630 175.900 0.093 0.000 1.252 10 Y CA -1.110 57.166 58.100 0.294 0.000 1.064 10 Y CB 1.181 39.764 38.460 0.205 0.000 1.321 10 Y HN 0.533 nan 8.280 nan 0.000 0.451 11 S N 0.600 116.465 115.700 0.277 0.000 2.593 11 S HA 0.450 4.898 4.470 -0.036 0.000 0.297 11 S C 0.624 175.316 174.600 0.152 0.000 1.112 11 S CA -0.641 57.623 58.200 0.107 0.000 1.043 11 S CB 2.279 65.700 63.200 0.368 0.000 1.054 11 S HN 1.008 nan 8.310 nan 0.000 0.516 12 R N 0.792 121.325 120.500 0.055 0.000 2.073 12 R HA -0.067 4.252 4.340 -0.036 0.000 0.234 12 R C 0.273 176.433 176.300 -0.233 0.000 1.134 12 R CA 1.297 57.321 56.100 -0.125 0.000 0.952 12 R CB -0.256 29.885 30.300 -0.265 0.000 0.850 12 R HN 0.826 nan 8.270 nan 0.000 0.433 13 H N -0.665 118.517 119.070 0.187 0.000 2.693 13 H HA 0.361 4.896 4.556 -0.035 0.000 0.348 13 H C -2.313 173.124 175.328 0.183 0.000 1.222 13 H CA -2.714 53.426 56.048 0.153 0.000 1.270 13 H CB 0.672 30.506 29.762 0.120 0.000 1.798 13 H HN 0.027 nan 8.280 nan 0.000 0.592 14 P HA 0.010 nan 4.420 nan 0.000 0.266 14 P C -0.635 176.807 177.300 0.237 0.000 1.195 14 P CA 0.053 63.287 63.100 0.223 0.000 0.768 14 P CB 0.309 32.100 31.700 0.151 0.000 0.838 15 A N 3.393 126.375 122.820 0.270 0.000 2.444 15 A HA 0.197 4.495 4.320 -0.036 0.000 0.273 15 A C 0.091 177.765 177.584 0.150 0.000 1.136 15 A CA 0.149 52.359 52.037 0.288 0.000 0.799 15 A CB -0.394 18.870 19.000 0.441 0.000 1.081 15 A HN 0.528 nan 8.150 nan 0.000 0.509 16 E N 2.508 122.763 120.200 0.091 0.000 2.241 16 E HA 0.184 4.513 4.350 -0.036 0.000 0.263 16 E C -1.048 175.560 176.600 0.014 0.000 0.882 16 E CA -0.996 55.430 56.400 0.044 0.000 0.769 16 E CB 1.202 30.917 29.700 0.024 0.000 1.185 16 E HN 0.728 nan 8.360 nan 0.000 0.415 17 N N 1.039 119.754 118.700 0.025 0.000 2.357 17 N HA 0.047 4.766 4.740 -0.036 0.000 0.257 17 N C 1.032 176.533 175.510 -0.015 0.000 1.250 17 N CA 1.556 54.614 53.050 0.015 0.000 0.862 17 N CB 0.600 39.104 38.487 0.028 0.000 1.066 17 N HN 0.869 nan 8.380 nan 0.000 0.468 18 G N 0.798 109.577 108.800 -0.035 0.000 2.168 18 G HA2 -0.322 3.617 3.960 -0.036 0.000 0.263 18 G HA3 -0.322 3.617 3.960 -0.036 0.000 0.263 18 G C -0.113 174.747 174.900 -0.068 0.000 0.977 18 G CA 0.359 45.432 45.100 -0.045 0.000 0.659 18 G HN 0.560 nan 8.290 nan 0.000 0.533 19 K N 0.420 120.766 120.400 -0.091 0.000 2.270 19 K HA 0.582 4.881 4.320 -0.036 0.000 0.255 19 K C 0.177 176.675 176.600 -0.170 0.000 0.936 19 K CA -0.425 55.800 56.287 -0.103 0.000 0.809 19 K CB 1.865 34.322 32.500 -0.071 0.000 1.131 19 K HN 0.098 nan 8.250 nan 0.000 0.427 20 S N 1.867 117.472 115.700 -0.159 0.000 2.579 20 S HA 0.200 4.648 4.470 -0.036 0.000 0.275 20 S C -0.301 174.202 174.600 -0.162 0.000 1.345 20 S CA -0.095 57.986 58.200 -0.199 0.000 1.031 20 S CB 0.246 63.356 63.200 -0.150 0.000 0.892 20 S HN 0.662 nan 8.310 nan 0.000 0.529 21 N N 0.668 119.259 118.700 -0.181 0.000 3.339 21 N HA 0.422 5.141 4.740 -0.036 0.000 0.275 21 N C -2.196 173.400 175.510 0.143 0.000 1.514 21 N CA -0.540 52.568 53.050 0.097 0.000 0.879 21 N CB 0.531 39.050 38.487 0.053 0.000 1.557 21 N HN 0.491 nan 8.380 nan 0.000 0.524 22 F N 0.846 121.003 119.950 0.346 0.000 2.507 22 F HA 0.513 5.019 4.527 -0.035 0.000 0.325 22 F C -0.088 175.655 175.800 -0.094 0.000 1.116 22 F CA -0.800 57.314 58.000 0.190 0.000 0.930 22 F CB 1.611 40.648 39.000 0.063 0.000 1.146 22 F HN 0.245 nan 8.300 nan 0.000 0.447 23 L N 5.443 126.404 121.223 -0.437 0.000 2.257 23 L HA 0.480 4.799 4.340 -0.036 0.000 0.290 23 L C -0.723 175.857 176.870 -0.483 0.000 1.044 23 L CA -0.099 54.147 54.840 -0.990 0.000 0.810 23 L CB -0.063 40.965 42.059 -1.717 0.000 1.193 23 L HN 0.451 nan 8.230 nan 0.000 0.425 24 N N 3.610 121.993 118.700 -0.527 0.000 2.472 24 N HA 0.463 5.182 4.740 -0.036 0.000 0.289 24 N C -1.319 174.002 175.510 -0.314 0.000 1.156 24 N CA -0.383 52.415 53.050 -0.421 0.000 0.940 24 N CB 1.825 39.827 38.487 -0.808 0.000 1.200 24 N HN 0.622 nan 8.380 nan 0.000 0.511 25 c N 2.644 121.230 118.600 -0.024 0.000 2.571 25 c HA 0.338 4.887 4.570 -0.036 0.000 0.343 25 c C -1.174 173.118 174.090 0.337 0.000 1.082 25 c CA -0.773 55.634 56.329 0.131 0.000 1.339 25 c CB -1.244 41.308 42.510 0.071 0.000 1.893 25 c HN 0.663 nan 8.230 nan 0.000 0.445 26 Y N 5.817 126.299 120.300 0.302 0.000 2.350 26 Y HA 0.635 5.164 4.550 -0.035 0.000 0.340 26 Y C -0.333 175.726 175.900 0.264 0.000 1.006 26 Y CA -0.222 58.071 58.100 0.322 0.000 1.166 26 Y CB 1.034 39.709 38.460 0.358 0.000 1.168 26 Y HN 0.532 nan 8.280 nan 0.000 0.502 27 V N 5.974 125.823 119.914 -0.108 0.000 2.495 27 V HA 0.709 4.808 4.120 -0.036 0.000 0.298 27 V C -0.580 175.442 176.094 -0.121 0.000 1.031 27 V CA -0.557 61.680 62.300 -0.105 0.000 0.871 27 V CB 1.159 32.950 31.823 -0.053 0.000 0.988 27 V HN 0.830 nan 8.190 nan 0.000 0.432 28 S N 1.636 117.315 115.700 -0.035 0.000 2.607 28 S HA 0.824 5.273 4.470 -0.036 0.000 0.273 28 S C 0.451 175.164 174.600 0.188 0.000 1.148 28 S CA -0.074 58.160 58.200 0.057 0.000 0.833 28 S CB 1.755 64.839 63.200 -0.193 0.000 1.130 28 S HN 2.288 nan 8.310 nan 0.000 0.470 29 G N 0.337 109.213 108.800 0.126 0.000 2.143 29 G HA2 -0.172 3.766 3.960 -0.036 0.000 0.248 29 G HA3 -0.172 3.766 3.960 -0.036 0.000 0.248 29 G C -0.266 174.723 174.900 0.148 0.000 0.991 29 G CA 0.408 45.571 45.100 0.105 0.000 0.689 29 G HN 1.680 nan 8.290 nan 0.000 0.522 30 F N -0.233 119.754 119.950 0.061 0.000 2.425 30 F HA 0.909 5.416 4.527 -0.032 0.000 0.331 30 F C -0.010 175.927 175.800 0.229 0.000 1.085 30 F CA -1.848 56.146 58.000 -0.010 0.000 1.028 30 F CB 1.496 40.280 39.000 -0.360 0.000 1.177 30 F HN 0.180 nan 8.300 nan 0.000 0.487 31 H N 1.639 120.914 119.070 0.343 0.000 3.129 31 H HA 0.331 4.875 4.556 -0.019 0.000 0.342 31 H C -2.991 172.620 175.328 0.472 0.000 1.092 31 H CA -1.561 54.723 56.048 0.394 0.000 1.310 31 H CB 2.918 32.786 29.762 0.177 0.000 1.932 31 H HN 0.396 nan 8.280 nan 0.000 0.507 32 P HA -0.014 nan 4.420 nan 0.000 0.285 32 P C 0.702 178.199 177.300 0.329 0.000 1.282 32 P CA 0.357 63.611 63.100 0.257 0.000 0.778 32 P CB 0.670 32.475 31.700 0.175 0.000 1.222 33 S N -2.792 112.884 115.700 -0.040 0.000 2.501 33 S HA 0.017 4.465 4.470 -0.036 0.000 0.220 33 S C -0.007 174.655 174.600 0.102 0.000 0.997 33 S CA 0.102 58.152 58.200 -0.251 0.000 0.919 33 S CB -1.071 61.467 63.200 -1.102 0.000 0.778 33 S HN 0.313 nan 8.310 nan 0.000 0.523 34 D N 1.750 122.204 120.400 0.090 0.000 2.349 34 D HA 0.467 5.085 4.640 -0.036 0.000 0.266 34 D C -0.649 175.710 176.300 0.098 0.000 1.293 34 D CA 0.414 54.438 54.000 0.039 0.000 0.926 34 D CB 0.418 41.208 40.800 -0.017 0.000 1.090 34 D HN 0.368 nan 8.370 nan 0.000 0.502 35 I N 1.447 122.015 120.570 -0.004 0.000 2.656 35 I HA 0.223 4.371 4.170 -0.036 0.000 0.292 35 I C -1.168 174.860 176.117 -0.148 0.000 1.144 35 I CA -0.900 60.332 61.300 -0.113 0.000 1.038 35 I CB 1.827 39.538 38.000 -0.481 0.000 1.244 35 I HN 0.079 nan 8.210 nan 0.000 0.420 36 E N 5.884 125.986 120.200 -0.164 0.000 2.092 36 E HA 0.471 4.799 4.350 -0.036 0.000 0.271 36 E C -1.296 175.130 176.600 -0.290 0.000 0.919 36 E CA -0.287 56.004 56.400 -0.183 0.000 0.760 36 E CB 1.959 31.585 29.700 -0.122 0.000 1.106 36 E HN 0.231 nan 8.360 nan 0.000 0.408 37 V N 4.203 123.833 119.914 -0.473 0.000 2.407 37 V HA 0.356 4.454 4.120 -0.036 0.000 0.291 37 V C -0.685 175.071 176.094 -0.563 0.000 1.018 37 V CA -0.828 61.070 62.300 -0.670 0.000 0.842 37 V CB 1.633 32.710 31.823 -1.243 0.000 0.996 37 V HN 0.604 nan 8.190 nan 0.000 0.426 38 D N 4.874 125.084 120.400 -0.317 0.000 2.375 38 D HA 0.539 5.157 4.640 -0.036 0.000 0.247 38 D C -0.607 175.612 176.300 -0.135 0.000 1.061 38 D CA -0.295 53.593 54.000 -0.187 0.000 0.834 38 D CB 2.961 43.693 40.800 -0.115 0.000 1.247 38 D HN 0.302 nan 8.370 nan 0.000 0.489 39 L N 2.215 123.385 121.223 -0.089 0.000 2.307 39 L HA 0.468 4.787 4.340 -0.036 0.000 0.282 39 L C -0.188 176.677 176.870 -0.009 0.000 1.051 39 L CA -0.636 54.172 54.840 -0.053 0.000 0.804 39 L CB 0.991 43.010 42.059 -0.066 0.000 1.197 39 L HN 0.125 nan 8.230 nan 0.000 0.431 40 L N 3.435 124.673 121.223 0.026 0.000 2.342 40 L HA 0.571 4.890 4.340 -0.036 0.000 0.271 40 L C -0.355 176.553 176.870 0.063 0.000 1.008 40 L CA -0.747 54.112 54.840 0.032 0.000 0.818 40 L CB 1.923 43.987 42.059 0.008 0.000 1.296 40 L HN 0.501 nan 8.230 nan 0.000 0.427 41 K N 2.443 122.834 120.400 -0.016 0.000 2.521 41 K HA 0.325 4.624 4.320 -0.036 0.000 0.248 41 K C -0.369 176.119 176.600 -0.188 0.000 0.978 41 K CA -0.347 55.818 56.287 -0.204 0.000 0.947 41 K CB 0.352 32.807 32.500 -0.074 0.000 1.165 41 K HN 0.745 nan 8.250 nan 0.000 0.445 42 N N 2.885 121.455 118.700 -0.216 0.000 2.741 42 N HA -0.241 4.477 4.740 -0.036 0.000 0.250 42 N C 0.442 175.915 175.510 -0.062 0.000 1.115 42 N CA 0.805 53.783 53.050 -0.119 0.000 0.724 42 N CB -0.838 37.584 38.487 -0.108 0.000 1.090 42 N HN 0.997 nan 8.380 nan 0.000 0.558 43 G N -1.122 107.650 108.800 -0.047 0.000 2.201 43 G HA2 -0.264 3.674 3.960 -0.036 0.000 0.212 43 G HA3 -0.264 3.674 3.960 -0.036 0.000 0.212 43 G C -0.330 174.556 174.900 -0.022 0.000 0.994 43 G CA 0.155 45.240 45.100 -0.026 0.000 0.644 43 G HN 0.460 nan 8.290 nan 0.000 0.508 44 E N 0.603 120.788 120.200 -0.026 0.000 2.166 44 E HA 0.465 4.794 4.350 -0.036 0.000 0.275 44 E C 0.230 176.824 176.600 -0.010 0.000 0.941 44 E CA -0.906 55.484 56.400 -0.017 0.000 0.784 44 E CB 1.132 30.822 29.700 -0.016 0.000 1.115 44 E HN 0.208 nan 8.360 nan 0.000 0.399 45 R N 2.914 123.407 120.500 -0.011 0.000 2.507 45 R HA 0.040 4.358 4.340 -0.036 0.000 0.341 45 R C 0.047 176.347 176.300 -0.001 0.000 0.960 45 R CA 0.144 56.237 56.100 -0.012 0.000 1.032 45 R CB -0.302 29.988 30.300 -0.017 0.000 0.933 45 R HN 0.414 nan 8.270 nan 0.000 0.418 46 I N 3.177 123.751 120.570 0.007 0.000 2.710 46 I HA -0.148 4.000 4.170 -0.036 0.000 0.286 46 I C 1.549 177.671 176.117 0.009 0.000 1.181 46 I CA 0.501 61.812 61.300 0.017 0.000 1.430 46 I CB 0.681 38.697 38.000 0.027 0.000 1.367 46 I HN 0.628 nan 8.210 nan 0.000 0.577 47 E N 4.348 124.555 120.200 0.011 0.000 2.033 47 E HA -0.093 4.236 4.350 -0.036 0.000 0.189 47 E C 1.036 177.639 176.600 0.005 0.000 0.979 47 E CA 0.707 57.111 56.400 0.008 0.000 0.802 47 E CB 0.093 29.797 29.700 0.007 0.000 0.763 47 E HN 0.413 nan 8.360 nan 0.000 0.449 48 K N 2.031 122.432 120.400 0.001 0.000 3.192 48 K HA 0.119 4.417 4.320 -0.036 0.000 0.269 48 K C -1.137 175.442 176.600 -0.034 0.000 1.270 48 K CA -0.131 56.150 56.287 -0.011 0.000 1.249 48 K CB 0.008 32.504 32.500 -0.006 0.000 1.528 48 K HN -0.095 nan 8.250 nan 0.000 0.360 49 V N 2.810 122.710 119.914 -0.024 0.000 2.364 49 V HA 0.162 4.260 4.120 -0.036 0.000 0.272 49 V C -0.125 175.917 176.094 -0.086 0.000 1.036 49 V CA -0.623 61.651 62.300 -0.043 0.000 0.880 49 V CB 1.091 32.940 31.823 0.043 0.000 0.991 49 V HN 0.441 nan 8.190 nan 0.000 0.460 50 E N 3.742 123.723 120.200 -0.365 0.000 2.232 50 E HA 0.702 5.031 4.350 -0.036 0.000 0.265 50 E C -0.834 175.355 176.600 -0.685 0.000 1.001 50 E CA -0.801 55.285 56.400 -0.523 0.000 0.870 50 E CB 1.511 30.831 29.700 -0.635 0.000 1.175 50 E HN 0.954 nan 8.360 nan 0.000 0.407 51 H N -2.118 116.660 119.070 -0.485 0.000 2.907 51 H HA 0.587 5.121 4.556 -0.036 0.000 0.361 51 H C -0.596 174.736 175.328 0.007 0.000 1.194 51 H CA -1.228 54.580 56.048 -0.399 0.000 1.152 51 H CB 0.998 30.170 29.762 -0.984 0.000 1.867 51 H HN 0.481 nan 8.280 nan 0.000 0.561 52 S N -0.056 115.754 115.700 0.184 0.000 2.655 52 S HA 0.166 4.614 4.470 -0.036 0.000 0.265 52 S C -0.367 174.301 174.600 0.114 0.000 1.240 52 S CA -0.953 57.325 58.200 0.131 0.000 0.986 52 S CB 0.586 63.878 63.200 0.154 0.000 0.985 52 S HN 0.676 nan 8.310 nan 0.000 0.562 53 D N 0.794 121.237 120.400 0.072 0.000 2.304 53 D HA 0.201 4.819 4.640 -0.036 0.000 0.250 53 D C -0.058 176.276 176.300 0.057 0.000 1.107 53 D CA -0.377 53.665 54.000 0.069 0.000 0.885 53 D CB 0.904 41.724 40.800 0.034 0.000 1.192 53 D HN 0.444 nan 8.370 nan 0.000 0.436 54 L N 2.236 123.499 121.223 0.067 0.000 2.628 54 L HA -0.017 4.301 4.340 -0.036 0.000 0.274 54 L C 0.246 177.133 176.870 0.028 0.000 1.209 54 L CA 1.047 55.912 54.840 0.043 0.000 0.930 54 L CB 0.108 42.177 42.059 0.017 0.000 1.183 54 L HN 0.242 nan 8.230 nan 0.000 0.492 55 S N 3.923 119.518 115.700 -0.173 0.000 2.740 55 S HA 0.894 5.342 4.470 -0.036 0.000 0.300 55 S C -0.949 173.461 174.600 -0.317 0.000 1.147 55 S CA -0.538 57.473 58.200 -0.314 0.000 0.871 55 S CB 0.930 63.806 63.200 -0.541 0.000 1.173 55 S HN 0.483 nan 8.310 nan 0.000 0.510 56 F N -0.924 118.862 119.950 -0.274 0.000 2.685 56 F HA 0.831 5.341 4.527 -0.027 0.000 0.315 56 F C -0.150 175.689 175.800 0.065 0.000 1.126 56 F CA -0.958 56.946 58.000 -0.160 0.000 0.950 56 F CB 0.954 39.782 39.000 -0.286 0.000 1.360 56 F HN 0.397 nan 8.300 nan 0.000 0.469 57 S N 0.129 115.979 115.700 0.249 0.000 2.719 57 S HA 0.304 4.753 4.470 -0.036 0.000 0.285 57 S C 0.962 175.521 174.600 -0.069 0.000 1.137 57 S CA -0.831 57.431 58.200 0.103 0.000 1.012 57 S CB 1.474 64.735 63.200 0.101 0.000 1.134 57 S HN 0.774 nan 8.310 nan 0.000 0.544 58 K N 0.836 121.149 120.400 -0.144 0.000 2.152 58 K HA -0.170 4.129 4.320 -0.036 0.000 0.206 58 K C 0.712 177.069 176.600 -0.405 0.000 1.048 58 K CA 1.822 57.939 56.287 -0.283 0.000 0.933 58 K CB -0.314 32.075 32.500 -0.186 0.000 0.721 58 K HN 0.641 nan 8.250 nan 0.000 0.447 59 D N -1.989 118.283 120.400 -0.215 0.000 2.328 59 D HA -0.117 4.502 4.640 -0.036 0.000 0.226 59 D C -0.129 176.169 176.300 -0.003 0.000 1.066 59 D CA 0.064 53.987 54.000 -0.129 0.000 0.861 59 D CB -0.527 40.260 40.800 -0.022 0.000 0.912 59 D HN 0.458 nan 8.370 nan 0.000 0.521 60 W N 0.081 121.368 121.300 -0.022 0.000 1.619 60 W HA -0.285 4.359 4.660 -0.027 0.000 0.250 60 W C 0.327 176.666 176.519 -0.300 0.000 1.014 60 W CA 0.456 57.706 57.345 -0.159 0.000 0.427 60 W CB -2.335 26.968 29.460 -0.262 0.000 2.027 60 W HN 0.181 nan 8.180 nan 0.000 1.216 61 S N 0.721 116.426 115.700 0.009 0.000 2.576 61 S HA 0.563 5.011 4.470 -0.036 0.000 0.276 61 S C -0.212 174.230 174.600 -0.264 0.000 1.339 61 S CA -0.576 57.567 58.200 -0.095 0.000 1.039 61 S CB 0.737 63.945 63.200 0.013 0.000 0.902 61 S HN 0.065 nan 8.310 nan 0.000 0.516 62 F N 1.933 121.645 119.950 -0.397 0.000 2.389 62 F HA 0.500 5.008 4.527 -0.032 0.000 0.337 62 F C 0.299 175.777 175.800 -0.538 0.000 1.112 62 F CA -0.629 56.988 58.000 -0.637 0.000 1.192 62 F CB 0.640 38.944 39.000 -1.161 0.000 1.185 62 F HN 0.735 nan 8.300 nan 0.000 0.552 63 Y N 0.214 120.531 120.300 0.028 0.000 2.545 63 Y HA 0.868 5.396 4.550 -0.037 0.000 0.348 63 Y C -1.835 174.238 175.900 0.289 0.000 1.002 63 Y CA -1.845 56.332 58.100 0.129 0.000 1.039 63 Y CB 1.248 39.771 38.460 0.105 0.000 1.271 63 Y HN 0.494 nan 8.280 nan 0.000 0.467 64 L N 3.418 124.932 121.223 0.485 0.000 2.466 64 L HA 0.486 4.805 4.340 -0.036 0.000 0.258 64 L C -1.766 175.405 176.870 0.502 0.000 0.973 64 L CA -1.099 53.997 54.840 0.427 0.000 0.826 64 L CB 2.640 44.936 42.059 0.394 0.000 1.372 64 L HN 0.751 nan 8.230 nan 0.000 0.409 65 L N 2.480 123.971 121.223 0.447 0.000 2.305 65 L HA 0.508 4.827 4.340 -0.036 0.000 0.284 65 L C -1.396 175.680 176.870 0.343 0.000 1.013 65 L CA 0.044 55.164 54.840 0.466 0.000 0.819 65 L CB 0.975 43.256 42.059 0.371 0.000 1.227 65 L HN 0.283 nan 8.230 nan 0.000 0.417 66 Y N 5.533 126.011 120.300 0.297 0.000 2.342 66 Y HA 0.603 5.131 4.550 -0.037 0.000 0.334 66 Y C -0.557 175.461 175.900 0.197 0.000 1.067 66 Y CA -0.102 58.114 58.100 0.194 0.000 1.128 66 Y CB 1.422 39.917 38.460 0.060 0.000 1.200 66 Y HN 0.627 nan 8.280 nan 0.000 0.464 67 Y N -0.760 119.617 120.300 0.128 0.000 2.638 67 Y HA 0.802 5.331 4.550 -0.037 0.000 0.335 67 Y C -1.005 174.956 175.900 0.102 0.000 1.155 67 Y CA -1.184 56.951 58.100 0.059 0.000 1.046 67 Y CB 2.036 40.516 38.460 0.034 0.000 1.303 67 Y HN 0.492 nan 8.280 nan 0.000 0.460 68 T N 0.836 115.522 114.554 0.219 0.000 2.957 68 T HA 0.198 4.527 4.350 -0.036 0.000 0.336 68 T C -1.918 172.802 174.700 0.034 0.000 1.462 68 T CA -0.680 61.487 62.100 0.111 0.000 1.073 68 T CB 1.655 70.499 68.868 -0.040 0.000 1.319 68 T HN 0.864 nan 8.240 nan 0.000 0.485 69 E N 3.355 123.450 120.200 -0.176 0.000 2.257 69 E HA 0.534 4.862 4.350 -0.036 0.000 0.278 69 E C -0.740 175.784 176.600 -0.128 0.000 1.049 69 E CA -0.360 55.702 56.400 -0.563 0.000 0.876 69 E CB 0.320 29.665 29.700 -0.592 0.000 1.035 69 E HN 0.478 nan 8.360 nan 0.000 0.419 70 F N 0.642 120.367 119.950 -0.376 0.000 2.626 70 F HA 0.544 5.050 4.527 -0.035 0.000 0.311 70 F C -1.013 174.669 175.800 -0.197 0.000 1.088 70 F CA -1.034 56.815 58.000 -0.252 0.000 0.949 70 F CB 1.873 40.670 39.000 -0.338 0.000 1.322 70 F HN 0.019 nan 8.300 nan 0.000 0.461 71 T N 3.460 117.751 114.554 -0.438 0.000 2.788 71 T HA 0.405 4.733 4.350 -0.036 0.000 0.296 71 T C -2.690 171.717 174.700 -0.489 0.000 1.009 71 T CA -1.353 60.435 62.100 -0.520 0.000 0.949 71 T CB 1.125 69.863 68.868 -0.217 0.000 0.946 71 T HN 0.329 nan 8.240 nan 0.000 0.453 72 P HA 0.216 nan 4.420 nan 0.000 0.268 72 P C 0.092 177.417 177.300 0.043 0.000 1.204 72 P CA -0.090 62.911 63.100 -0.166 0.000 0.768 72 P CB 0.589 32.255 31.700 -0.056 0.000 0.842 73 T N -1.583 113.091 114.554 0.199 0.000 2.604 73 T HA 0.362 4.690 4.350 -0.036 0.000 0.267 73 T C 0.812 175.612 174.700 0.165 0.000 0.923 73 T CA -0.397 61.785 62.100 0.138 0.000 1.077 73 T CB 1.288 70.219 68.868 0.106 0.000 1.392 73 T HN 0.293 nan 8.240 nan 0.000 0.531 74 E N 0.107 120.371 120.200 0.107 0.000 2.099 74 E HA 0.196 4.524 4.350 -0.036 0.000 0.191 74 E C 1.312 177.962 176.600 0.084 0.000 0.962 74 E CA 0.245 56.696 56.400 0.086 0.000 0.826 74 E CB 0.199 29.930 29.700 0.051 0.000 0.788 74 E HN 0.547 nan 8.360 nan 0.000 0.461 75 K N 0.803 121.244 120.400 0.068 0.000 2.469 75 K HA 0.110 4.408 4.320 -0.036 0.000 0.201 75 K C -0.950 175.672 176.600 0.037 0.000 1.028 75 K CA -0.065 56.249 56.287 0.045 0.000 1.170 75 K CB 0.566 33.082 32.500 0.027 0.000 0.874 75 K HN -0.012 nan 8.250 nan 0.000 0.507 76 D N 2.072 122.517 120.400 0.075 0.000 2.373 76 D HA 0.106 4.724 4.640 -0.036 0.000 0.227 76 D C -0.432 175.868 176.300 0.000 0.000 1.091 76 D CA -0.198 53.799 54.000 -0.006 0.000 0.840 76 D CB 1.006 41.835 40.800 0.048 0.000 1.060 76 D HN 0.072 nan 8.370 nan 0.000 0.502 77 E N 1.484 121.622 120.200 -0.103 0.000 2.349 77 E HA 0.398 4.727 4.350 -0.036 0.000 0.265 77 E C -0.707 175.774 176.600 -0.198 0.000 1.064 77 E CA -0.387 56.005 56.400 -0.012 0.000 0.886 77 E CB 1.126 30.824 29.700 -0.003 0.000 1.036 77 E HN 0.339 nan 8.360 nan 0.000 0.413 78 Y N -0.301 120.142 120.300 0.238 0.000 2.534 78 Y HA 0.625 5.154 4.550 -0.036 0.000 0.345 78 Y C -0.234 175.755 175.900 0.149 0.000 1.031 78 Y CA -0.680 57.512 58.100 0.154 0.000 1.022 78 Y CB 2.321 40.837 38.460 0.093 0.000 1.292 78 Y HN 0.640 nan 8.280 nan 0.000 0.459 79 A N 0.556 123.507 122.820 0.219 0.000 2.588 79 A HA 0.740 5.038 4.320 -0.036 0.000 0.290 79 A C -1.903 175.718 177.584 0.061 0.000 1.136 79 A CA -0.743 51.378 52.037 0.141 0.000 0.681 79 A CB 1.270 20.329 19.000 0.098 0.000 1.282 79 A HN 0.811 nan 8.150 nan 0.000 0.421 80 c N 0.574 119.199 118.600 0.041 0.000 2.340 80 c HA 0.777 5.325 4.570 -0.036 0.000 0.323 80 c C -0.009 174.064 174.090 -0.029 0.000 1.260 80 c CA -0.470 55.850 56.329 -0.014 0.000 1.464 80 c CB 0.248 42.752 42.510 -0.010 0.000 2.156 80 c HN 0.825 nan 8.230 nan 0.000 0.476 81 R N 4.847 125.309 120.500 -0.063 0.000 2.229 81 R HA 0.687 5.006 4.340 -0.036 0.000 0.332 81 R C -1.362 174.868 176.300 -0.118 0.000 0.989 81 R CA -0.240 55.819 56.100 -0.069 0.000 0.842 81 R CB 0.972 31.236 30.300 -0.059 0.000 1.119 81 R HN 0.663 nan 8.270 nan 0.000 0.456 82 V N 4.630 124.482 119.914 -0.104 0.000 2.459 82 V HA 0.345 4.443 4.120 -0.036 0.000 0.295 82 V C -0.398 175.636 176.094 -0.100 0.000 1.029 82 V CA -0.909 61.305 62.300 -0.143 0.000 0.874 82 V CB 1.740 33.474 31.823 -0.148 0.000 0.985 82 V HN 0.707 nan 8.190 nan 0.000 0.438 83 N N 2.806 121.440 118.700 -0.109 0.000 2.314 83 N HA 0.476 5.195 4.740 -0.036 0.000 0.294 83 N C -1.310 174.198 175.510 -0.003 0.000 1.029 83 N CA -0.364 52.653 53.050 -0.055 0.000 0.845 83 N CB 1.506 39.955 38.487 -0.063 0.000 1.321 83 N HN 0.918 nan 8.380 nan 0.000 0.481 84 H N 1.766 120.778 119.070 -0.096 0.000 3.016 84 H HA 0.196 4.729 4.556 -0.039 0.000 0.362 84 H C 0.027 175.340 175.328 -0.025 0.000 1.233 84 H CA -0.515 55.487 56.048 -0.076 0.000 1.124 84 H CB 2.019 31.728 29.762 -0.089 0.000 1.850 84 H HN 0.236 nan 8.280 nan 0.000 0.549 85 V N 2.659 122.239 119.914 -0.557 0.000 2.867 85 V HA -0.161 3.938 4.120 -0.036 0.000 0.260 85 V C 1.581 177.614 176.094 -0.101 0.000 1.099 85 V CA 2.543 64.666 62.300 -0.295 0.000 1.122 85 V CB -0.565 31.067 31.823 -0.319 0.000 0.708 85 V HN 0.826 nan 8.190 nan 0.000 0.490 86 T N -1.415 113.168 114.554 0.049 0.000 3.330 86 T HA 0.442 4.771 4.350 -0.036 0.000 0.249 86 T C -0.179 174.593 174.700 0.120 0.000 0.980 86 T CA -0.194 62.006 62.100 0.167 0.000 0.920 86 T CB -0.602 68.462 68.868 0.327 0.000 1.065 86 T HN 0.304 nan 8.240 nan 0.000 0.588 87 L N -0.117 121.146 121.223 0.065 0.000 2.543 87 L HA 0.381 4.699 4.340 -0.036 0.000 0.265 87 L C 0.874 177.754 176.870 0.016 0.000 0.945 87 L CA -0.874 53.992 54.840 0.044 0.000 0.869 87 L CB 2.074 44.161 42.059 0.047 0.000 1.294 87 L HN -0.080 nan 8.230 nan 0.000 0.405 88 S N 0.494 116.202 115.700 0.014 0.000 2.399 88 S HA -0.104 4.345 4.470 -0.036 0.000 0.231 88 S C 0.386 174.986 174.600 -0.001 0.000 1.022 88 S CA 1.118 59.320 58.200 0.004 0.000 0.983 88 S CB -0.020 63.184 63.200 0.007 0.000 0.803 88 S HN 0.669 nan 8.310 nan 0.000 0.480 89 Q N -0.127 119.673 119.800 0.001 0.000 2.462 89 Q HA 0.347 4.666 4.340 -0.036 0.000 0.285 89 Q C -3.180 172.816 176.000 -0.006 0.000 1.035 89 Q CA -2.320 53.480 55.803 -0.005 0.000 0.799 89 Q CB 1.570 30.306 28.738 -0.003 0.000 1.452 89 Q HN -0.077 nan 8.270 nan 0.000 0.404 90 P HA 0.026 nan 4.420 nan 0.000 0.263 90 P C -1.493 175.799 177.300 -0.014 0.000 1.195 90 P CA 0.287 63.374 63.100 -0.022 0.000 0.762 90 P CB 0.321 32.003 31.700 -0.029 0.000 0.799 91 K N 3.921 124.312 120.400 -0.015 0.000 2.262 91 K HA 0.324 4.623 4.320 -0.036 0.000 0.282 91 K C -0.677 175.919 176.600 -0.006 0.000 1.066 91 K CA -0.423 55.861 56.287 -0.005 0.000 0.901 91 K CB -0.040 32.461 32.500 0.001 0.000 1.089 91 K HN 0.278 nan 8.250 nan 0.000 0.476 92 I N 5.429 126.002 120.570 0.005 0.000 2.291 92 I HA 0.135 4.284 4.170 -0.036 0.000 0.290 92 I C -0.750 175.386 176.117 0.033 0.000 1.050 92 I CA -0.627 60.681 61.300 0.013 0.000 1.245 92 I CB 1.362 39.370 38.000 0.014 0.000 1.405 92 I HN 0.209 nan 8.210 nan 0.000 0.478 93 V N 6.901 126.841 119.914 0.043 0.000 2.364 93 V HA 0.306 4.404 4.120 -0.036 0.000 0.272 93 V C 0.640 176.799 176.094 0.107 0.000 1.036 93 V CA -0.881 61.462 62.300 0.072 0.000 0.880 93 V CB 0.652 32.523 31.823 0.080 0.000 0.991 93 V HN 0.620 nan 8.190 nan 0.000 0.460 94 K N 2.765 123.236 120.400 0.119 0.000 2.136 94 K HA 0.248 4.546 4.320 -0.036 0.000 0.237 94 K C -0.685 176.074 176.600 0.265 0.000 1.048 94 K CA -0.395 55.993 56.287 0.168 0.000 0.880 94 K CB 0.750 33.325 32.500 0.126 0.000 1.105 94 K HN 0.672 nan 8.250 nan 0.000 0.507 95 W N 1.400 122.760 121.300 0.099 0.000 2.478 95 W HA 0.212 4.850 4.660 -0.036 0.000 0.318 95 W C -1.147 175.441 176.519 0.115 0.000 1.062 95 W CA -0.670 56.742 57.345 0.112 0.000 1.210 95 W CB 1.017 30.556 29.460 0.132 0.000 1.325 95 W HN 0.328 nan 8.180 nan 0.000 0.496 96 D N 5.193 125.384 120.400 -0.347 0.000 2.462 96 D HA 0.172 4.790 4.640 -0.036 0.000 0.249 96 D C 0.678 176.568 176.300 -0.684 0.000 1.117 96 D CA -0.437 53.303 54.000 -0.433 0.000 0.900 96 D CB 0.698 41.413 40.800 -0.143 0.000 1.039 96 D HN 0.589 nan 8.370 nan 0.000 0.516 97 R N 1.791 121.645 120.500 -1.076 0.000 2.823 97 R HA 0.133 4.452 4.340 -0.036 0.000 0.250 97 R C 0.400 176.517 176.300 -0.304 0.000 1.332 97 R CA -0.364 55.271 56.100 -0.776 0.000 1.259 97 R CB 0.220 29.877 30.300 -1.072 0.000 1.225 97 R HN 0.080 nan 8.270 nan 0.000 0.545 98 D N 0.759 121.027 120.400 -0.221 0.000 2.119 98 D HA 0.032 4.651 4.640 -0.036 0.000 0.231 98 D C 0.650 176.919 176.300 -0.051 0.000 0.999 98 D CA 1.054 54.988 54.000 -0.110 0.000 0.915 98 D CB 0.348 41.096 40.800 -0.087 0.000 1.017 98 D HN 0.275 nan 8.370 nan 0.000 0.437 99 M N 0.000 119.582 119.600 -0.029 0.000 2.572 99 M HA 0.000 4.459 4.480 -0.036 0.000 0.227 99 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 99 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411