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 3fq0_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLFEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.658 174.700 -0.070 0.000 1.109 1 T CA 0.000 61.988 62.100 -0.187 0.000 1.349 1 T CB 0.000 68.560 68.868 -0.514 0.000 0.612 2 L N 2.891 124.124 121.223 0.016 0.000 2.319 2 L HA 0.833 5.173 4.340 -0.001 0.000 0.281 2 L C -0.689 176.253 176.870 0.119 0.000 1.005 2 L CA 0.140 55.027 54.840 0.078 0.000 0.828 2 L CB 1.317 43.457 42.059 0.134 0.000 1.227 2 L HN 0.724 nan 8.230 nan 0.000 0.415 3 S N 4.985 120.748 115.700 0.105 0.000 2.542 3 S HA 0.642 5.111 4.470 -0.001 0.000 0.293 3 S C -0.307 174.477 174.600 0.306 0.000 1.089 3 S CA -0.589 57.744 58.200 0.222 0.000 0.961 3 S CB 1.696 65.083 63.200 0.312 0.000 1.062 3 S HN 0.522 nan 8.310 nan 0.000 0.483 4 I N 2.224 122.993 120.570 0.331 0.000 2.472 4 I HA 0.332 4.501 4.170 -0.001 0.000 0.290 4 I C -0.943 175.433 176.117 0.431 0.000 1.016 4 I CA -0.483 61.047 61.300 0.382 0.000 1.348 4 I CB 1.038 39.200 38.000 0.270 0.000 1.417 4 I HN 0.338 nan 8.210 nan 0.000 0.521 5 L N 8.310 129.816 121.223 0.471 0.000 2.404 5 L HA 0.711 5.050 4.340 -0.001 0.000 0.272 5 L C -1.193 175.814 176.870 0.228 0.000 0.980 5 L CA -0.402 54.663 54.840 0.375 0.000 0.836 5 L CB 1.529 43.837 42.059 0.414 0.000 1.238 5 L HN 0.374 nan 8.230 nan 0.000 0.408 6 V N 4.053 123.970 119.914 0.004 0.000 3.077 6 V HA 0.922 5.041 4.120 -0.001 0.000 0.299 6 V C -1.319 174.688 176.094 -0.144 0.000 1.276 6 V CA 0.055 62.253 62.300 -0.171 0.000 0.993 6 V CB 2.288 33.643 31.823 -0.781 0.000 1.076 6 V HN 1.063 nan 8.190 nan 0.000 0.434 7 A N 4.006 126.802 122.820 -0.039 0.000 2.304 7 A HA 0.941 5.260 4.320 -0.001 0.000 0.314 7 A C -0.935 176.701 177.584 0.088 0.000 1.187 7 A CA -0.151 51.869 52.037 -0.028 0.000 0.810 7 A CB 0.603 19.688 19.000 0.142 0.000 1.183 7 A HN 1.767 nan 8.150 nan 0.000 0.487 8 H N 0.313 119.317 119.070 -0.110 0.000 2.895 8 H HA 0.728 5.283 4.556 -0.002 0.000 0.373 8 H C -0.647 174.587 175.328 -0.157 0.000 1.174 8 H CA -0.717 55.319 56.048 -0.020 0.000 1.144 8 H CB 1.099 30.839 29.762 -0.036 0.000 1.793 8 H HN 0.511 nan 8.280 nan 0.000 0.551 9 D N 1.517 122.020 120.400 0.172 0.000 2.478 9 D HA 0.028 4.667 4.640 -0.001 0.000 0.274 9 D C 1.170 177.606 176.300 0.227 0.000 1.234 9 D CA -0.759 53.276 54.000 0.059 0.000 1.069 9 D CB 0.533 41.436 40.800 0.171 0.000 1.113 9 D HN 0.605 nan 8.370 nan 0.000 0.571 10 L N -1.292 120.021 121.223 0.150 0.000 2.261 10 L HA -0.150 4.189 4.340 -0.001 0.000 0.216 10 L C 1.816 178.775 176.870 0.149 0.000 1.114 10 L CA 1.244 56.165 54.840 0.135 0.000 0.777 10 L CB -0.464 41.645 42.059 0.083 0.000 0.910 10 L HN 0.377 nan 8.230 nan 0.000 0.440 11 Q N -0.617 119.293 119.800 0.184 0.000 2.172 11 Q HA 0.195 4.534 4.340 -0.001 0.000 0.217 11 Q C 0.077 176.248 176.000 0.286 0.000 0.832 11 Q CA -0.236 55.696 55.803 0.216 0.000 1.010 11 Q CB 0.795 29.687 28.738 0.256 0.000 1.133 11 Q HN 0.234 nan 8.270 nan 0.000 0.489 12 R N -0.840 119.761 120.500 0.168 0.000 3.951 12 R HA -0.139 4.200 4.340 -0.001 0.000 0.352 12 R C -0.413 175.949 176.300 0.103 0.000 1.178 12 R CA 0.265 56.400 56.100 0.058 0.000 0.949 12 R CB -2.179 28.156 30.300 0.059 0.000 1.452 12 R HN 0.046 nan 8.270 nan 0.000 0.540 13 V N 2.114 121.983 119.914 -0.076 0.000 2.599 13 V HA -0.056 4.063 4.120 -0.001 0.000 0.300 13 V C 1.853 177.974 176.094 0.045 0.000 1.034 13 V CA 1.457 63.523 62.300 -0.389 0.000 1.115 13 V CB 0.708 32.414 31.823 -0.194 0.000 0.934 13 V HN 0.365 nan 8.190 nan 0.000 0.485 14 I N 1.683 122.231 120.570 -0.037 0.000 4.312 14 I HA 0.648 4.817 4.170 -0.001 0.000 0.324 14 I C 0.761 176.782 176.117 -0.159 0.000 1.298 14 I CA 0.313 61.659 61.300 0.077 0.000 1.231 14 I CB 0.783 38.917 38.000 0.223 0.000 1.152 14 I HN 0.616 nan 8.210 nan 0.000 0.421 15 G N 0.944 109.647 108.800 -0.162 0.000 2.704 15 G HA2 0.581 4.540 3.960 -0.001 0.000 0.293 15 G HA3 0.581 4.540 3.960 -0.001 0.000 0.293 15 G C -2.196 172.698 174.900 -0.010 0.000 1.421 15 G CA -0.489 44.516 45.100 -0.159 0.000 0.870 15 G HN 0.102 nan 8.290 nan 0.000 0.492 16 F N 0.407 120.248 119.950 -0.181 0.000 2.588 16 F HA 0.490 5.016 4.527 -0.002 0.000 0.318 16 F C 0.417 176.169 175.800 -0.080 0.000 1.155 16 F CA -0.459 57.482 58.000 -0.098 0.000 0.967 16 F CB 1.776 40.731 39.000 -0.074 0.000 1.236 16 F HN 0.750 nan 8.300 nan 0.000 0.455 17 E N 4.837 124.625 120.200 -0.688 0.000 2.297 17 E HA -0.334 4.015 4.350 -0.001 0.000 0.228 17 E C -0.147 176.298 176.600 -0.259 0.000 1.213 17 E CA 0.828 56.902 56.400 -0.544 0.000 0.712 17 E CB -1.060 28.214 29.700 -0.710 0.000 1.202 17 E HN 0.791 nan 8.360 nan 0.000 0.376 18 N N -0.666 117.925 118.700 -0.181 0.000 2.741 18 N HA -0.203 4.537 4.740 -0.001 0.000 0.251 18 N C -0.334 175.105 175.510 -0.118 0.000 1.112 18 N CA 1.785 54.763 53.050 -0.121 0.000 0.750 18 N CB -0.623 37.805 38.487 -0.098 0.000 1.119 18 N HN 0.580 nan 8.380 nan 0.000 0.561 19 Q N -0.480 119.240 119.800 -0.133 0.000 2.528 19 Q HA 0.575 4.914 4.340 -0.001 0.000 0.289 19 Q C -0.019 175.850 176.000 -0.217 0.000 1.091 19 Q CA -0.904 54.814 55.803 -0.142 0.000 0.797 19 Q CB 1.678 30.351 28.738 -0.107 0.000 1.466 19 Q HN 0.129 nan 8.270 nan 0.000 0.436 20 L N 1.854 122.894 121.223 -0.305 0.000 2.416 20 L HA 0.153 4.492 4.340 -0.001 0.000 0.272 20 L C -1.637 174.849 176.870 -0.639 0.000 1.161 20 L CA -1.282 53.194 54.840 -0.606 0.000 0.845 20 L CB 0.107 41.776 42.059 -0.652 0.000 1.119 20 L HN 0.456 nan 8.230 nan 0.000 0.464 21 P HA -0.029 nan 4.420 nan 0.000 0.233 21 P C -0.989 176.091 177.300 -0.366 0.000 1.167 21 P CA 0.554 63.332 63.100 -0.537 0.000 0.770 21 P CB 0.122 31.535 31.700 -0.478 0.000 0.837 22 W N -1.731 119.403 121.300 -0.276 0.000 2.992 22 W HA 0.630 5.289 4.660 -0.002 0.000 0.342 22 W C -0.968 175.534 176.519 -0.028 0.000 1.176 22 W CA -1.259 55.969 57.345 -0.194 0.000 1.118 22 W CB 0.094 29.271 29.460 -0.471 0.000 1.457 22 W HN -0.218 nan 8.180 nan 0.000 0.573 23 H N 1.670 120.879 119.070 0.232 0.000 2.638 23 H HA 0.624 5.179 4.556 -0.001 0.000 0.317 23 H C -1.801 173.610 175.328 0.138 0.000 1.006 23 H CA -0.904 55.227 56.048 0.139 0.000 1.222 23 H CB 1.179 30.993 29.762 0.086 0.000 1.419 23 H HN 0.546 nan 8.280 nan 0.000 0.489 24 L N 8.547 129.633 121.223 -0.229 0.000 2.514 24 L HA 0.377 4.716 4.340 -0.001 0.000 0.257 24 L C -2.231 174.491 176.870 -0.246 0.000 1.101 24 L CA -1.776 52.898 54.840 -0.277 0.000 0.911 24 L CB 1.728 43.639 42.059 -0.245 0.000 1.162 24 L HN 0.525 nan 8.230 nan 0.000 0.477 25 P HA -0.127 nan 4.420 nan 0.000 0.216 25 P C 0.894 178.169 177.300 -0.040 0.000 1.154 25 P CA 1.296 64.316 63.100 -0.134 0.000 0.865 25 P CB 0.291 31.929 31.700 -0.102 0.000 0.789 26 N N -0.707 117.976 118.700 -0.029 0.000 2.223 26 N HA -0.168 4.571 4.740 -0.001 0.000 0.185 26 N C 1.498 177.102 175.510 0.157 0.000 1.016 26 N CA 1.401 54.502 53.050 0.084 0.000 0.863 26 N CB -0.967 37.638 38.487 0.196 0.000 0.983 26 N HN 0.251 nan 8.380 nan 0.000 0.429 27 D N 0.237 120.686 120.400 0.083 0.000 2.149 27 D HA 0.012 4.651 4.640 -0.001 0.000 0.201 27 D C 2.030 178.432 176.300 0.170 0.000 0.972 27 D CA 0.436 54.554 54.000 0.197 0.000 0.835 27 D CB 0.001 40.839 40.800 0.063 0.000 0.966 27 D HN 0.121 nan 8.370 nan 0.000 0.476 28 L N 0.199 121.475 121.223 0.088 0.000 2.042 28 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 28 L C 2.522 179.418 176.870 0.043 0.000 1.076 28 L CA 1.193 56.075 54.840 0.071 0.000 0.749 28 L CB -0.350 41.736 42.059 0.045 0.000 0.893 28 L HN 0.046 nan 8.230 nan 0.000 0.432 29 K N -1.075 119.347 120.400 0.037 0.000 2.057 29 K HA -0.249 4.071 4.320 -0.001 0.000 0.207 29 K C 2.103 178.686 176.600 -0.029 0.000 1.049 29 K CA 1.619 57.907 56.287 0.002 0.000 0.931 29 K CB -0.368 32.137 32.500 0.008 0.000 0.714 29 K HN 0.302 nan 8.250 nan 0.000 0.440 30 H N 1.138 120.131 119.070 -0.128 0.000 2.290 30 H HA -0.116 4.439 4.556 -0.002 0.000 0.298 30 H C 1.851 177.062 175.328 -0.195 0.000 1.087 30 H CA 1.873 57.778 56.048 -0.239 0.000 1.291 30 H CB -0.277 29.312 29.762 -0.288 0.000 1.369 30 H HN -0.110 nan 8.280 nan 0.000 0.492 31 V N 0.825 120.658 119.914 -0.134 0.000 2.287 31 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 31 V C 2.577 178.512 176.094 -0.266 0.000 1.053 31 V CA 2.294 64.476 62.300 -0.197 0.000 1.027 31 V CB -0.611 31.244 31.823 0.053 0.000 0.646 31 V HN 0.448 nan 8.190 nan 0.000 0.447 32 K N 0.280 120.581 120.400 -0.165 0.000 2.032 32 K HA -0.262 4.057 4.320 -0.001 0.000 0.209 32 K C 2.327 178.811 176.600 -0.193 0.000 1.048 32 K CA 1.996 58.190 56.287 -0.156 0.000 0.927 32 K CB -0.190 32.256 32.500 -0.090 0.000 0.712 32 K HN 0.389 nan 8.250 nan 0.000 0.441 33 K N 0.635 120.910 120.400 -0.209 0.000 2.026 33 K HA -0.124 4.195 4.320 -0.001 0.000 0.208 33 K C 2.174 178.613 176.600 -0.269 0.000 1.048 33 K CA 1.282 57.446 56.287 -0.205 0.000 0.929 33 K CB -0.064 32.321 32.500 -0.192 0.000 0.713 33 K HN 0.162 nan 8.250 nan 0.000 0.439 34 L N 0.552 121.500 121.223 -0.458 0.000 2.056 34 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 34 L C 2.320 178.834 176.870 -0.594 0.000 1.078 34 L CA 1.619 56.090 54.840 -0.615 0.000 0.749 34 L CB -0.200 41.256 42.059 -1.004 0.000 0.901 34 L HN 0.343 nan 8.230 nan 0.000 0.433 35 S N -3.375 111.969 115.700 -0.593 0.000 2.523 35 S HA 0.070 4.539 4.470 -0.001 0.000 0.217 35 S C 0.866 175.375 174.600 -0.152 0.000 0.996 35 S CA -0.410 57.483 58.200 -0.511 0.000 0.921 35 S CB -0.161 62.611 63.200 -0.714 0.000 0.829 35 S HN 0.141 nan 8.310 nan 0.000 0.495 36 T N 2.805 117.269 114.554 -0.149 0.000 2.902 36 T HA 0.452 4.801 4.350 -0.001 0.000 0.301 36 T C 1.339 175.929 174.700 -0.183 0.000 1.012 36 T CA 1.067 63.087 62.100 -0.133 0.000 1.151 36 T CB 0.309 69.106 68.868 -0.119 0.000 0.946 36 T HN 0.969 nan 8.240 nan 0.000 0.542 37 G N 2.433 111.103 108.800 -0.217 0.000 2.179 37 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.260 37 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.260 37 G C 0.263 174.864 174.900 -0.498 0.000 0.977 37 G CA 0.266 45.157 45.100 -0.348 0.000 0.641 37 G HN 0.789 nan 8.290 nan 0.000 0.533 38 H N -0.545 118.531 119.070 0.009 0.000 3.878 38 H HA 0.685 5.240 4.556 -0.001 0.000 0.332 38 H C -0.257 175.099 175.328 0.047 0.000 1.613 38 H CA 0.454 56.545 56.048 0.072 0.000 1.413 38 H CB 0.621 30.497 29.762 0.190 0.000 1.066 38 H HN 0.140 nan 8.280 nan 0.000 0.797 39 T N 1.945 116.650 114.554 0.252 0.000 2.848 39 T HA 0.467 4.817 4.350 -0.001 0.000 0.285 39 T C -0.174 174.608 174.700 0.136 0.000 0.995 39 T CA -0.675 61.499 62.100 0.122 0.000 0.970 39 T CB 1.174 70.096 68.868 0.090 0.000 0.976 39 T HN 0.159 nan 8.240 nan 0.000 0.441 40 L N 2.791 124.016 121.223 0.004 0.000 2.307 40 L HA 0.718 5.057 4.340 -0.001 0.000 0.284 40 L C -0.569 176.303 176.870 0.004 0.000 1.023 40 L CA -1.137 53.680 54.840 -0.039 0.000 0.810 40 L CB 1.662 43.507 42.059 -0.358 0.000 1.231 40 L HN 0.311 nan 8.230 nan 0.000 0.423 41 V N 4.762 124.720 119.914 0.075 0.000 2.417 41 V HA 0.559 4.678 4.120 -0.001 0.000 0.291 41 V C 0.054 176.198 176.094 0.083 0.000 1.024 41 V CA -0.436 61.886 62.300 0.037 0.000 0.861 41 V CB 1.604 33.432 31.823 0.008 0.000 0.985 41 V HN 0.823 nan 8.190 nan 0.000 0.436 42 M N 3.461 123.086 119.600 0.041 0.000 2.575 42 M HA 0.865 5.344 4.480 -0.001 0.000 0.284 42 M C 0.036 176.318 176.300 -0.031 0.000 1.253 42 M CA -0.563 54.774 55.300 0.061 0.000 0.861 42 M CB 2.168 34.902 32.600 0.223 0.000 1.733 42 M HN 0.581 nan 8.290 nan 0.000 0.462 43 G N 0.862 109.629 108.800 -0.056 0.000 2.572 43 G HA2 0.231 4.191 3.960 -0.001 0.000 0.261 43 G HA3 0.231 4.191 3.960 -0.001 0.000 0.261 43 G C 0.432 175.312 174.900 -0.034 0.000 1.197 43 G CA -0.538 44.517 45.100 -0.075 0.000 0.870 43 G HN 0.921 nan 8.290 nan 0.000 0.548 44 R N 0.415 120.874 120.500 -0.068 0.000 2.091 44 R HA -0.097 4.242 4.340 -0.001 0.000 0.238 44 R C 2.256 178.614 176.300 0.097 0.000 1.136 44 R CA 1.733 57.821 56.100 -0.020 0.000 0.959 44 R CB -0.388 29.876 30.300 -0.060 0.000 0.856 44 R HN 0.644 nan 8.270 nan 0.000 0.437 45 K N -0.750 119.677 120.400 0.044 0.000 2.097 45 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 45 K C 2.115 178.737 176.600 0.037 0.000 1.050 45 K CA 1.848 58.157 56.287 0.038 0.000 0.938 45 K CB -0.146 32.355 32.500 0.003 0.000 0.718 45 K HN 0.207 nan 8.250 nan 0.000 0.442 46 T N 1.364 115.940 114.554 0.036 0.000 2.708 46 T HA -0.167 4.182 4.350 -0.001 0.000 0.266 46 T C 1.490 176.250 174.700 0.100 0.000 1.037 46 T CA 1.313 63.436 62.100 0.038 0.000 1.146 46 T CB -0.375 68.506 68.868 0.021 0.000 0.865 46 T HN 0.224 nan 8.240 nan 0.000 0.435 47 F N 2.295 122.272 119.950 0.045 0.000 2.095 47 F HA -0.152 4.374 4.527 -0.001 0.000 0.298 47 F C 2.419 178.269 175.800 0.084 0.000 1.104 47 F CA 1.376 59.426 58.000 0.083 0.000 1.232 47 F CB -0.096 38.966 39.000 0.104 0.000 0.987 47 F HN 0.005 nan 8.300 nan 0.000 0.475 48 E N -0.200 120.019 120.200 0.031 0.000 2.153 48 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 48 E C 2.384 178.896 176.600 -0.146 0.000 0.988 48 E CA 1.169 57.529 56.400 -0.067 0.000 0.811 48 E CB -0.744 29.013 29.700 0.095 0.000 0.746 48 E HN 0.413 nan 8.360 nan 0.000 0.466 49 S N 0.298 115.937 115.700 -0.102 0.000 2.371 49 S HA -0.057 4.412 4.470 -0.001 0.000 0.224 49 S C 2.069 176.590 174.600 -0.133 0.000 1.029 49 S CA 0.497 58.636 58.200 -0.101 0.000 0.978 49 S CB -0.103 63.052 63.200 -0.075 0.000 0.833 49 S HN 0.156 nan 8.310 nan 0.000 0.466 50 I N 0.660 121.134 120.570 -0.161 0.000 2.226 50 I HA -0.006 4.163 4.170 -0.001 0.000 0.245 50 I C 2.264 178.235 176.117 -0.242 0.000 1.100 50 I CA 1.125 62.330 61.300 -0.158 0.000 1.374 50 I CB -0.540 37.403 38.000 -0.096 0.000 1.057 50 I HN 0.589 nan 8.210 nan 0.000 0.413 51 G N 1.049 109.584 108.800 -0.442 0.000 2.258 51 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.233 51 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.233 51 G C 0.334 174.994 174.900 -0.401 0.000 1.006 51 G CA 0.342 45.214 45.100 -0.380 0.000 0.620 51 G HN 0.536 nan 8.290 nan 0.000 0.511 52 K N -0.383 119.782 120.400 -0.392 0.000 2.597 52 K HA 0.618 4.937 4.320 -0.001 0.000 0.282 52 K C -3.417 173.224 176.600 0.069 0.000 0.975 52 K CA -1.760 54.462 56.287 -0.108 0.000 0.867 52 K CB 2.354 34.837 32.500 -0.027 0.000 1.465 52 K HN 0.046 nan 8.250 nan 0.000 0.417 53 P HA 0.109 nan 4.420 nan 0.000 0.272 53 P C -0.358 176.999 177.300 0.095 0.000 1.223 53 P CA -0.349 62.912 63.100 0.268 0.000 0.784 53 P CB 0.597 32.415 31.700 0.197 0.000 0.923 54 L N 4.048 125.297 121.223 0.043 0.000 2.380 54 L HA 0.230 4.569 4.340 -0.001 0.000 0.273 54 L C -1.848 175.002 176.870 -0.034 0.000 1.138 54 L CA -1.866 52.962 54.840 -0.021 0.000 0.832 54 L CB 0.083 42.087 42.059 -0.090 0.000 1.124 54 L HN 0.227 nan 8.230 nan 0.000 0.454 55 P HA 0.074 nan 4.420 nan 0.000 0.269 55 P C -0.453 176.815 177.300 -0.054 0.000 1.209 55 P CA -0.044 63.036 63.100 -0.034 0.000 0.776 55 P CB 0.279 31.962 31.700 -0.028 0.000 0.876 56 N N -0.957 117.713 118.700 -0.050 0.000 2.776 56 N HA -0.201 4.538 4.740 -0.001 0.000 0.250 56 N C -0.129 175.332 175.510 -0.082 0.000 1.112 56 N CA 0.434 53.446 53.050 -0.063 0.000 0.733 56 N CB -1.058 37.390 38.487 -0.066 0.000 1.097 56 N HN 0.600 nan 8.380 nan 0.000 0.558 57 R N -0.966 119.489 120.500 -0.075 0.000 2.712 57 R HA 0.407 4.746 4.340 -0.001 0.000 0.272 57 R C -1.442 174.825 176.300 -0.055 0.000 1.032 57 R CA -1.016 55.038 56.100 -0.076 0.000 0.874 57 R CB 1.203 31.443 30.300 -0.101 0.000 1.256 57 R HN 0.087 nan 8.270 nan 0.000 0.468 58 R N 1.645 122.122 120.500 -0.037 0.000 2.347 58 R HA 0.192 4.531 4.340 -0.001 0.000 0.304 58 R C -0.867 175.408 176.300 -0.041 0.000 1.072 58 R CA -0.087 55.995 56.100 -0.029 0.000 0.980 58 R CB 0.517 30.810 30.300 -0.012 0.000 0.986 58 R HN 0.585 nan 8.270 nan 0.000 0.448 59 N N 3.778 122.453 118.700 -0.041 0.000 2.425 59 N HA 0.196 4.935 4.740 -0.001 0.000 0.268 59 N C -1.265 174.204 175.510 -0.068 0.000 0.991 59 N CA -0.416 52.605 53.050 -0.047 0.000 0.931 59 N CB 2.241 40.725 38.487 -0.004 0.000 1.130 59 N HN 0.205 nan 8.380 nan 0.000 0.493 60 V N 2.851 122.719 119.914 -0.076 0.000 2.448 60 V HA 0.357 4.476 4.120 -0.001 0.000 0.295 60 V C 0.026 176.029 176.094 -0.150 0.000 1.025 60 V CA -0.734 61.500 62.300 -0.109 0.000 0.859 60 V CB 2.020 33.792 31.823 -0.085 0.000 0.988 60 V HN 0.287 nan 8.190 nan 0.000 0.431 61 V N 5.885 125.648 119.914 -0.251 0.000 2.417 61 V HA 0.456 4.575 4.120 -0.001 0.000 0.291 61 V C -0.389 175.473 176.094 -0.386 0.000 1.024 61 V CA -0.657 61.430 62.300 -0.354 0.000 0.861 61 V CB 1.782 33.230 31.823 -0.626 0.000 0.985 61 V HN 0.671 nan 8.190 nan 0.000 0.436 62 L N 5.134 126.184 121.223 -0.288 0.000 2.264 62 L HA 0.807 5.146 4.340 -0.001 0.000 0.289 62 L C -0.064 176.658 176.870 -0.247 0.000 1.044 62 L CA 0.977 55.670 54.840 -0.245 0.000 0.807 62 L CB 1.302 43.267 42.059 -0.156 0.000 1.192 62 L HN 0.851 nan 8.230 nan 0.000 0.425 63 T N 1.266 115.691 114.554 -0.215 0.000 2.885 63 T HA 0.316 4.665 4.350 -0.001 0.000 0.322 63 T C 0.682 175.429 174.700 0.079 0.000 1.387 63 T CA 0.101 62.124 62.100 -0.128 0.000 1.041 63 T CB 1.261 69.950 68.868 -0.299 0.000 1.287 63 T HN 0.685 nan 8.240 nan 0.000 0.491 64 S N 1.580 117.309 115.700 0.049 0.000 2.496 64 S HA 0.090 4.559 4.470 -0.001 0.000 0.224 64 S C 0.610 175.219 174.600 0.015 0.000 0.996 64 S CA 0.207 58.433 58.200 0.044 0.000 0.927 64 S CB -0.205 62.999 63.200 0.007 0.000 0.774 64 S HN 0.723 nan 8.310 nan 0.000 0.524 65 D N 2.834 123.275 120.400 0.069 0.000 2.356 65 D HA 0.121 4.760 4.640 -0.001 0.000 0.272 65 D C 0.734 177.100 176.300 0.110 0.000 1.337 65 D CA 0.325 54.383 54.000 0.097 0.000 0.970 65 D CB 0.711 41.618 40.800 0.179 0.000 1.092 65 D HN 0.227 nan 8.370 nan 0.000 0.516 66 T N 1.358 115.895 114.554 -0.028 0.000 2.977 66 T HA -0.108 4.241 4.350 -0.001 0.000 0.271 66 T C 1.660 176.393 174.700 0.055 0.000 1.105 66 T CA 0.828 62.880 62.100 -0.079 0.000 1.116 66 T CB 0.099 68.903 68.868 -0.106 0.000 0.878 66 T HN 0.241 nan 8.240 nan 0.000 0.509 67 S N 0.300 116.055 115.700 0.092 0.000 2.575 67 S HA 0.283 4.752 4.470 -0.001 0.000 0.215 67 S C 0.282 174.952 174.600 0.117 0.000 0.966 67 S CA -0.567 57.683 58.200 0.083 0.000 0.911 67 S CB -0.270 62.960 63.200 0.050 0.000 0.780 67 S HN 0.509 nan 8.310 nan 0.000 0.514 68 F N 3.889 123.871 119.950 0.053 0.000 2.533 68 F HA 0.188 4.714 4.527 -0.001 0.000 0.378 68 F C 0.573 176.384 175.800 0.018 0.000 1.070 68 F CA 0.190 58.212 58.000 0.037 0.000 1.172 68 F CB 0.054 39.079 39.000 0.041 0.000 1.085 68 F HN 0.055 nan 8.300 nan 0.000 0.552 69 N N 5.628 124.209 118.700 -0.198 0.000 2.701 69 N HA 0.291 5.030 4.740 -0.001 0.000 0.258 69 N C -2.133 173.228 175.510 -0.249 0.000 1.262 69 N CA -0.399 52.582 53.050 -0.116 0.000 0.780 69 N CB 0.975 39.442 38.487 -0.033 0.000 1.380 69 N HN 0.309 nan 8.380 nan 0.000 0.548 70 V N 1.996 121.730 119.914 -0.300 0.000 2.513 70 V HA 0.275 4.394 4.120 -0.001 0.000 0.299 70 V C 0.372 176.409 176.094 -0.096 0.000 1.035 70 V CA -0.782 61.366 62.300 -0.254 0.000 0.889 70 V CB 1.612 33.210 31.823 -0.374 0.000 0.988 70 V HN 0.577 nan 8.190 nan 0.000 0.440 71 E N 3.031 123.201 120.200 -0.051 0.000 2.417 71 E HA 0.298 4.647 4.350 -0.001 0.000 0.261 71 E C 1.136 177.739 176.600 0.006 0.000 1.000 71 E CA 0.967 57.356 56.400 -0.019 0.000 0.919 71 E CB 0.328 30.021 29.700 -0.011 0.000 0.955 71 E HN 1.102 nan 8.360 nan 0.000 0.455 72 G N 2.751 111.551 108.800 -0.000 0.000 2.143 72 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.249 72 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.249 72 G C -0.199 174.702 174.900 0.002 0.000 0.981 72 G CA 0.143 45.248 45.100 0.008 0.000 0.665 72 G HN 0.505 nan 8.290 nan 0.000 0.528 73 V N 0.715 120.616 119.914 -0.022 0.000 2.638 73 V HA 0.551 4.670 4.120 -0.001 0.000 0.306 73 V C -0.941 175.129 176.094 -0.040 0.000 1.052 73 V CA -1.118 61.147 62.300 -0.058 0.000 0.885 73 V CB 2.049 33.782 31.823 -0.149 0.000 0.999 73 V HN 0.198 nan 8.190 nan 0.000 0.424 74 D N 2.802 123.168 120.400 -0.057 0.000 2.177 74 D HA 0.531 5.170 4.640 -0.001 0.000 0.247 74 D C -0.358 175.882 176.300 -0.101 0.000 1.063 74 D CA -0.104 53.861 54.000 -0.058 0.000 0.867 74 D CB 2.200 42.965 40.800 -0.058 0.000 1.168 74 D HN 0.251 nan 8.370 nan 0.000 0.445 75 V N 2.733 122.584 119.914 -0.106 0.000 2.532 75 V HA 0.535 4.654 4.120 -0.001 0.000 0.295 75 V C 0.494 176.376 176.094 -0.354 0.000 1.041 75 V CA -0.822 61.336 62.300 -0.236 0.000 0.926 75 V CB 1.232 32.963 31.823 -0.152 0.000 0.992 75 V HN 0.422 nan 8.190 nan 0.000 0.457 76 I N 0.306 120.606 120.570 -0.449 0.000 2.785 76 I HA 0.612 4.781 4.170 -0.001 0.000 0.302 76 I C 0.025 175.816 176.117 -0.544 0.000 1.069 76 I CA -0.618 60.426 61.300 -0.427 0.000 1.045 76 I CB 2.477 40.343 38.000 -0.223 0.000 1.236 76 I HN 0.507 nan 8.210 nan 0.000 0.429 77 H N 1.918 120.946 119.070 -0.069 0.000 3.058 77 H HA 0.390 4.945 4.556 -0.001 0.000 0.266 77 H C -0.154 175.144 175.328 -0.050 0.000 1.135 77 H CA 0.003 56.014 56.048 -0.062 0.000 1.174 77 H CB 1.021 30.760 29.762 -0.038 0.000 1.581 77 H HN 0.673 nan 8.280 nan 0.000 0.553 78 S N 0.123 115.834 115.700 0.018 0.000 2.564 78 S HA 0.300 4.769 4.470 -0.001 0.000 0.274 78 S C 0.965 175.540 174.600 -0.041 0.000 1.124 78 S CA -0.613 57.592 58.200 0.008 0.000 0.869 78 S CB 1.019 64.238 63.200 0.032 0.000 1.105 78 S HN -0.065 nan 8.310 nan 0.000 0.472 79 I N 2.661 123.211 120.570 -0.033 0.000 2.208 79 I HA -0.088 4.081 4.170 -0.001 0.000 0.245 79 I C 2.168 178.205 176.117 -0.133 0.000 1.097 79 I CA 1.608 62.860 61.300 -0.080 0.000 1.363 79 I CB -1.236 36.757 38.000 -0.013 0.000 1.051 79 I HN 0.732 nan 8.210 nan 0.000 0.413 80 E N 0.978 121.191 120.200 0.022 0.000 2.219 80 E HA -0.212 4.137 4.350 -0.001 0.000 0.198 80 E C 1.700 178.333 176.600 0.055 0.000 0.998 80 E CA 0.980 57.466 56.400 0.144 0.000 0.818 80 E CB -0.250 29.543 29.700 0.156 0.000 0.741 80 E HN 0.417 nan 8.360 nan 0.000 0.477 81 D N -0.285 120.094 120.400 -0.034 0.000 2.218 81 D HA -0.121 4.518 4.640 -0.001 0.000 0.204 81 D C 1.865 178.102 176.300 -0.105 0.000 0.976 81 D CA 0.621 54.592 54.000 -0.048 0.000 0.853 81 D CB -0.112 40.650 40.800 -0.064 0.000 0.939 81 D HN 0.284 nan 8.370 nan 0.000 0.481 82 I N 0.355 120.777 120.570 -0.247 0.000 2.208 82 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 82 I C 1.782 177.759 176.117 -0.233 0.000 1.097 82 I CA 1.095 62.210 61.300 -0.308 0.000 1.363 82 I CB -0.324 37.389 38.000 -0.479 0.000 1.051 82 I HN 0.023 nan 8.210 nan 0.000 0.413 83 Y N 0.380 120.688 120.300 0.014 0.000 2.616 83 Y HA -0.103 4.446 4.550 -0.001 0.000 0.296 83 Y C 2.263 178.169 175.900 0.010 0.000 1.154 83 Y CA 0.379 58.488 58.100 0.014 0.000 1.325 83 Y CB -0.519 37.950 38.460 0.014 0.000 1.007 83 Y HN 0.242 nan 8.280 nan 0.000 0.542 84 Q N 0.020 119.884 119.800 0.106 0.000 2.356 84 Q HA 0.190 4.529 4.340 -0.001 0.000 0.205 84 Q C 0.163 176.187 176.000 0.040 0.000 0.901 84 Q CA 0.202 56.047 55.803 0.068 0.000 0.938 84 Q CB 0.243 29.010 28.738 0.049 0.000 1.081 84 Q HN 0.442 nan 8.270 nan 0.000 0.517 85 L N 4.046 125.285 121.223 0.026 0.000 2.360 85 L HA 0.182 4.521 4.340 -0.001 0.000 0.276 85 L C -1.795 175.097 176.870 0.037 0.000 1.121 85 L CA -1.433 53.419 54.840 0.019 0.000 0.845 85 L CB 0.047 42.107 42.059 0.002 0.000 1.143 85 L HN -0.057 nan 8.230 nan 0.000 0.452 86 P HA 0.387 nan 4.420 nan 0.000 0.276 86 P C 0.241 177.578 177.300 0.062 0.000 1.244 86 P CA 0.148 63.274 63.100 0.044 0.000 0.801 86 P CB 1.325 33.047 31.700 0.036 0.000 1.006 87 G N 0.226 109.066 108.800 0.067 0.000 2.632 87 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.224 87 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.224 87 G C -0.845 174.123 174.900 0.112 0.000 1.341 87 G CA -0.294 44.870 45.100 0.107 0.000 0.880 87 G HN 0.949 nan 8.290 nan 0.000 0.566 88 H N -0.513 118.572 119.070 0.025 0.000 2.800 88 H HA 0.479 5.035 4.556 -0.001 0.000 0.291 88 H C -0.024 175.201 175.328 -0.173 0.000 1.076 88 H CA -0.407 55.536 56.048 -0.176 0.000 1.452 88 H CB 0.499 30.012 29.762 -0.415 0.000 1.461 88 H HN 0.406 nan 8.280 nan 0.000 0.488 89 V N 7.316 127.241 119.914 0.020 0.000 2.384 89 V HA 0.170 4.289 4.120 -0.001 0.000 0.287 89 V C -0.638 175.355 176.094 -0.169 0.000 1.020 89 V CA -0.544 61.743 62.300 -0.022 0.000 0.850 89 V CB 0.963 32.805 31.823 0.031 0.000 0.987 89 V HN 0.604 nan 8.190 nan 0.000 0.436 90 F N 4.827 124.800 119.950 0.039 0.000 2.388 90 F HA 0.513 5.040 4.527 -0.001 0.000 0.358 90 F C 0.341 176.238 175.800 0.161 0.000 1.122 90 F CA -0.835 57.216 58.000 0.084 0.000 1.056 90 F CB 1.234 40.231 39.000 -0.004 0.000 1.155 90 F HN 0.222 nan 8.300 nan 0.000 0.461 91 I N 4.691 125.480 120.570 0.365 0.000 2.505 91 I HA -0.086 4.083 4.170 -0.001 0.000 0.287 91 I C 0.622 177.049 176.117 0.517 0.000 1.104 91 I CA 0.555 62.062 61.300 0.345 0.000 1.387 91 I CB -0.321 37.872 38.000 0.322 0.000 1.404 91 I HN 0.745 nan 8.210 nan 0.000 0.528 92 F N 4.625 124.674 119.950 0.165 0.000 2.720 92 F HA 0.424 4.950 4.527 -0.002 0.000 0.301 92 F C 1.125 176.941 175.800 0.027 0.000 1.103 92 F CA 0.661 58.764 58.000 0.172 0.000 1.291 92 F CB 0.793 39.849 39.000 0.094 0.000 1.086 92 F HN 0.639 nan 8.300 nan 0.000 0.592 93 G N 0.036 108.559 108.800 -0.462 0.000 2.343 93 G HA2 0.230 4.190 3.960 -0.001 0.000 0.465 93 G HA3 0.230 4.190 3.960 -0.001 0.000 0.465 93 G C -0.224 174.369 174.900 -0.511 0.000 1.282 93 G CA -0.670 43.803 45.100 -1.046 0.000 0.996 93 G HN 0.429 nan 8.290 nan 0.000 0.521 94 G N -1.514 107.055 108.800 -0.386 0.000 3.022 94 G HA2 0.480 4.439 3.960 -0.001 0.000 0.157 94 G HA3 0.480 4.439 3.960 -0.001 0.000 0.157 94 G C 1.161 175.869 174.900 -0.320 0.000 1.468 94 G CA 1.135 46.025 45.100 -0.351 0.000 1.058 94 G HN 0.998 nan 8.290 nan 0.000 0.581 95 Q N -0.596 119.211 119.800 0.012 0.000 2.077 95 Q HA -0.211 4.128 4.340 -0.001 0.000 0.206 95 Q C 2.591 178.627 176.000 0.060 0.000 0.989 95 Q CA 3.144 59.040 55.803 0.155 0.000 0.853 95 Q CB -0.686 28.153 28.738 0.168 0.000 0.907 95 Q HN 0.643 nan 8.270 nan 0.000 0.418 96 T N -0.576 113.973 114.554 -0.008 0.000 2.708 96 T HA -0.189 4.161 4.350 -0.001 0.000 0.266 96 T C 1.854 176.531 174.700 -0.039 0.000 1.037 96 T CA 1.249 63.341 62.100 -0.014 0.000 1.146 96 T CB -0.477 68.378 68.868 -0.022 0.000 0.865 96 T HN 0.253 nan 8.240 nan 0.000 0.435 97 L N 0.136 121.284 121.223 -0.125 0.000 2.046 97 L HA 0.142 4.481 4.340 -0.001 0.000 0.208 97 L C 2.284 179.131 176.870 -0.038 0.000 1.077 97 L CA 1.471 56.230 54.840 -0.136 0.000 0.747 97 L CB -1.132 40.784 42.059 -0.237 0.000 0.896 97 L HN 0.199 nan 8.230 nan 0.000 0.432 98 F N 0.259 120.235 119.950 0.043 0.000 2.126 98 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 98 F C 2.511 178.249 175.800 -0.104 0.000 1.096 98 F CA 1.408 59.406 58.000 -0.003 0.000 1.255 98 F CB -1.013 37.984 39.000 -0.005 0.000 0.997 98 F HN 0.227 nan 8.300 nan 0.000 0.479 99 E N -0.110 120.145 120.200 0.091 0.000 2.110 99 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 99 E C 2.025 178.649 176.600 0.039 0.000 0.988 99 E CA 1.347 57.761 56.400 0.023 0.000 0.804 99 E CB -0.239 29.475 29.700 0.022 0.000 0.745 99 E HN 0.522 nan 8.360 nan 0.000 0.458 100 E N -0.359 119.871 120.200 0.048 0.000 2.208 100 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 100 E C 1.562 178.213 176.600 0.085 0.000 0.988 100 E CA 0.705 57.136 56.400 0.053 0.000 0.828 100 E CB 0.207 29.925 29.700 0.031 0.000 0.763 100 E HN 0.197 nan 8.360 nan 0.000 0.478 101 M N -0.328 119.339 119.600 0.112 0.000 2.331 101 M HA 0.160 4.639 4.480 -0.001 0.000 0.266 101 M C 1.987 178.398 176.300 0.186 0.000 1.055 101 M CA 0.106 55.499 55.300 0.154 0.000 1.048 101 M CB -0.025 32.673 32.600 0.163 0.000 1.460 101 M HN 0.103 nan 8.290 nan 0.000 0.519 102 I N 1.377 122.038 120.570 0.153 0.000 2.208 102 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 102 I C 1.186 177.447 176.117 0.241 0.000 1.097 102 I CA 1.685 63.084 61.300 0.165 0.000 1.363 102 I CB 0.097 38.105 38.000 0.014 0.000 1.051 102 I HN 0.150 nan 8.210 nan 0.000 0.413 103 D N 0.775 121.278 120.400 0.172 0.000 2.378 103 D HA -0.076 4.563 4.640 -0.001 0.000 0.227 103 D C 1.644 178.024 176.300 0.133 0.000 1.012 103 D CA 0.600 54.687 54.000 0.145 0.000 0.905 103 D CB 0.107 40.962 40.800 0.092 0.000 0.895 103 D HN 0.442 nan 8.370 nan 0.000 0.532 104 K N 0.039 120.544 120.400 0.175 0.000 2.399 104 K HA 0.111 4.430 4.320 -0.001 0.000 0.196 104 K C 1.045 177.764 176.600 0.199 0.000 1.117 104 K CA 0.072 56.467 56.287 0.179 0.000 0.965 104 K CB 0.382 33.034 32.500 0.253 0.000 0.983 104 K HN 0.092 nan 8.250 nan 0.000 0.531 105 V N 0.860 120.920 119.914 0.243 0.000 2.924 105 V HA 0.145 4.265 4.120 -0.001 0.000 0.305 105 V C 0.826 177.067 176.094 0.244 0.000 1.073 105 V CA -0.161 62.288 62.300 0.250 0.000 1.098 105 V CB 0.858 32.846 31.823 0.274 0.000 1.000 105 V HN -0.001 nan 8.190 nan 0.000 0.484 106 D N 0.787 121.303 120.400 0.193 0.000 2.183 106 D HA 0.080 4.719 4.640 -0.001 0.000 0.203 106 D C 0.158 176.604 176.300 0.244 0.000 0.969 106 D CA 1.505 55.595 54.000 0.149 0.000 0.842 106 D CB 0.258 41.111 40.800 0.090 0.000 0.957 106 D HN 0.815 nan 8.370 nan 0.000 0.484 107 D N -1.061 119.517 120.400 0.298 0.000 2.736 107 D HA 0.347 4.987 4.640 -0.001 0.000 0.223 107 D C -1.083 175.306 176.300 0.149 0.000 1.231 107 D CA -0.425 53.720 54.000 0.241 0.000 0.818 107 D CB 1.972 42.907 40.800 0.224 0.000 1.587 107 D HN -0.248 nan 8.370 nan 0.000 0.463 108 M N 2.217 121.787 119.600 -0.049 0.000 2.263 108 M HA 0.334 4.813 4.480 -0.001 0.000 0.295 108 M C -1.358 174.853 176.300 -0.148 0.000 1.028 108 M CA -0.771 54.441 55.300 -0.147 0.000 0.921 108 M CB 2.232 34.530 32.600 -0.503 0.000 1.601 108 M HN 0.274 nan 8.290 nan 0.000 0.440 109 Y N 3.810 124.189 120.300 0.131 0.000 2.434 109 Y HA 0.552 5.101 4.550 -0.001 0.000 0.341 109 Y C -0.191 175.736 175.900 0.044 0.000 0.965 109 Y CA -0.347 57.847 58.100 0.156 0.000 1.205 109 Y CB 0.693 39.261 38.460 0.179 0.000 1.121 109 Y HN 0.509 nan 8.280 nan 0.000 0.507 110 I N 3.185 123.796 120.570 0.069 0.000 2.406 110 I HA 0.292 4.461 4.170 -0.001 0.000 0.290 110 I C -0.345 175.718 176.117 -0.089 0.000 0.999 110 I CA -0.644 60.568 61.300 -0.147 0.000 1.124 110 I CB 1.877 39.674 38.000 -0.338 0.000 1.289 110 I HN 0.446 nan 8.210 nan 0.000 0.441 111 T N 5.742 120.206 114.554 -0.150 0.000 2.738 111 T HA 0.280 4.629 4.350 -0.001 0.000 0.298 111 T C 0.044 174.470 174.700 -0.457 0.000 0.962 111 T CA -0.404 61.536 62.100 -0.267 0.000 0.972 111 T CB 0.946 69.692 68.868 -0.203 0.000 0.928 111 T HN 0.185 nan 8.240 nan 0.000 0.474 112 V N 5.822 125.468 119.914 -0.447 0.000 2.389 112 V HA 0.214 4.333 4.120 -0.001 0.000 0.264 112 V C 0.425 176.280 176.094 -0.399 0.000 1.049 112 V CA -0.733 61.292 62.300 -0.457 0.000 0.932 112 V CB 0.193 31.854 31.823 -0.270 0.000 1.011 112 V HN 0.722 nan 8.190 nan 0.000 0.475 113 I N 5.160 125.443 120.570 -0.479 0.000 2.322 113 I HA 0.220 4.390 4.170 -0.001 0.000 0.292 113 I C 0.952 176.923 176.117 -0.242 0.000 1.060 113 I CA -0.022 60.968 61.300 -0.516 0.000 1.309 113 I CB 0.895 38.232 38.000 -1.105 0.000 1.415 113 I HN 0.627 nan 8.210 nan 0.000 0.492 114 E N 5.976 126.087 120.200 -0.149 0.000 2.515 114 E HA 0.341 4.690 4.350 -0.001 0.000 0.315 114 E C 0.617 177.208 176.600 -0.016 0.000 1.523 114 E CA -0.127 56.231 56.400 -0.071 0.000 1.704 114 E CB 0.500 30.151 29.700 -0.083 0.000 1.395 114 E HN 0.813 nan 8.360 nan 0.000 0.490 115 G N 0.415 109.243 108.800 0.047 0.000 2.727 115 G HA2 0.510 4.469 3.960 -0.001 0.000 0.289 115 G HA3 0.510 4.469 3.960 -0.001 0.000 0.289 115 G C -1.061 173.900 174.900 0.102 0.000 1.418 115 G CA -0.802 44.327 45.100 0.049 0.000 0.818 115 G HN -0.011 nan 8.290 nan 0.000 0.486 116 K N 0.506 120.871 120.400 -0.059 0.000 2.507 116 K HA 0.469 4.788 4.320 -0.001 0.000 0.253 116 K C -1.449 175.082 176.600 -0.115 0.000 0.969 116 K CA -0.243 56.056 56.287 0.020 0.000 0.908 116 K CB 1.640 34.138 32.500 -0.004 0.000 1.127 116 K HN 0.309 nan 8.250 nan 0.000 0.437 117 F N 0.878 120.866 119.950 0.063 0.000 2.483 117 F HA 0.428 4.954 4.527 -0.001 0.000 0.329 117 F C 0.838 176.620 175.800 -0.031 0.000 1.064 117 F CA -1.089 56.939 58.000 0.047 0.000 0.986 117 F CB 1.249 40.351 39.000 0.171 0.000 1.218 117 F HN 0.274 nan 8.300 nan 0.000 0.484 118 R N 1.004 121.520 120.500 0.028 0.000 2.401 118 R HA 0.519 4.858 4.340 -0.001 0.000 0.299 118 R C -0.372 175.821 176.300 -0.178 0.000 1.064 118 R CA 0.006 56.011 56.100 -0.158 0.000 1.000 118 R CB 0.083 30.119 30.300 -0.441 0.000 0.973 118 R HN 0.864 nan 8.270 nan 0.000 0.438 119 G N 1.809 110.596 108.800 -0.021 0.000 2.605 119 G HA2 0.251 4.210 3.960 -0.001 0.000 0.296 119 G HA3 0.251 4.210 3.960 -0.001 0.000 0.296 119 G C -0.815 174.258 174.900 0.288 0.000 1.304 119 G CA -0.615 44.522 45.100 0.060 0.000 0.941 119 G HN 0.752 nan 8.290 nan 0.000 0.475 120 D N -1.920 118.669 120.400 0.316 0.000 2.520 120 D HA 0.152 4.791 4.640 -0.001 0.000 0.223 120 D C 0.699 177.162 176.300 0.272 0.000 1.186 120 D CA 0.312 54.501 54.000 0.316 0.000 0.821 120 D CB 0.483 41.417 40.800 0.224 0.000 1.072 120 D HN 0.526 nan 8.370 nan 0.000 0.518 121 T N -2.357 112.284 114.554 0.147 0.000 2.909 121 T HA 0.710 5.059 4.350 -0.001 0.000 0.299 121 T C -0.929 173.801 174.700 0.051 0.000 1.073 121 T CA -0.777 61.443 62.100 0.200 0.000 0.999 121 T CB 1.596 70.532 68.868 0.112 0.000 1.098 121 T HN -0.042 nan 8.240 nan 0.000 0.477 122 F N 0.674 120.721 119.950 0.160 0.000 2.588 122 F HA 0.631 5.157 4.527 -0.002 0.000 0.310 122 F C -0.461 175.479 175.800 0.233 0.000 1.082 122 F CA -1.403 56.706 58.000 0.181 0.000 0.929 122 F CB 1.908 40.978 39.000 0.117 0.000 1.254 122 F HN 0.689 nan 8.300 nan 0.000 0.455 123 F N 5.470 125.559 119.950 0.231 0.000 2.429 123 F HA 0.416 4.941 4.527 -0.002 0.000 0.348 123 F C -2.016 173.866 175.800 0.137 0.000 1.109 123 F CA -2.372 55.703 58.000 0.127 0.000 1.232 123 F CB 0.545 39.513 39.000 -0.055 0.000 1.157 123 F HN 0.131 nan 8.300 nan 0.000 0.564 124 P HA 0.147 nan 4.420 nan 0.000 0.272 124 P C -2.727 174.545 177.300 -0.047 0.000 1.223 124 P CA -1.217 61.761 63.100 -0.203 0.000 0.784 124 P CB -0.155 31.383 31.700 -0.270 0.000 0.923 125 P HA 0.090 nan 4.420 nan 0.000 0.267 125 P C -0.960 176.409 177.300 0.114 0.000 1.200 125 P CA 0.588 63.693 63.100 0.009 0.000 0.772 125 P CB -0.076 31.609 31.700 -0.026 0.000 0.855 126 Y N -1.877 118.417 120.300 -0.010 0.000 2.597 126 Y HA 0.766 5.315 4.550 -0.002 0.000 0.340 126 Y C -0.823 175.065 175.900 -0.020 0.000 1.097 126 Y CA -1.209 56.903 58.100 0.021 0.000 1.037 126 Y CB 1.001 39.451 38.460 -0.017 0.000 1.305 126 Y HN 0.303 nan 8.280 nan 0.000 0.463 127 T N 1.258 115.922 114.554 0.185 0.000 2.841 127 T HA 0.409 4.758 4.350 -0.001 0.000 0.283 127 T C -0.306 174.522 174.700 0.214 0.000 1.000 127 T CA -0.573 61.582 62.100 0.093 0.000 0.977 127 T CB 0.431 69.368 68.868 0.115 0.000 0.979 127 T HN 0.589 nan 8.240 nan 0.000 0.446 128 F N 1.800 121.910 119.950 0.266 0.000 2.641 128 F HA 0.117 4.643 4.527 -0.002 0.000 0.298 128 F C 2.175 178.095 175.800 0.199 0.000 1.146 128 F CA 0.530 58.697 58.000 0.279 0.000 1.464 128 F CB -0.178 38.929 39.000 0.178 0.000 1.101 128 F HN 0.710 nan 8.300 nan 0.000 0.585 129 E N -0.048 120.315 120.200 0.272 0.000 2.204 129 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 129 E C 1.126 177.774 176.600 0.080 0.000 0.990 129 E CA 1.282 57.772 56.400 0.151 0.000 0.821 129 E CB -0.090 29.670 29.700 0.100 0.000 0.750 129 E HN 0.386 nan 8.360 nan 0.000 0.477 130 D N -1.402 119.037 120.400 0.065 0.000 2.367 130 D HA 0.031 4.670 4.640 -0.001 0.000 0.207 130 D C -0.508 175.516 176.300 -0.460 0.000 1.034 130 D CA 0.380 54.243 54.000 -0.228 0.000 0.861 130 D CB 0.221 40.820 40.800 -0.334 0.000 0.943 130 D HN 0.110 nan 8.370 nan 0.000 0.515 131 W N 1.499 122.851 121.300 0.086 0.000 2.781 131 W HA 0.328 4.987 4.660 -0.000 0.000 0.333 131 W C 0.005 176.613 176.519 0.148 0.000 1.047 131 W CA -0.976 56.419 57.345 0.082 0.000 1.236 131 W CB 1.292 30.779 29.460 0.046 0.000 1.394 131 W HN -0.325 nan 8.180 nan 0.000 0.466 132 E N 1.832 122.195 120.200 0.273 0.000 2.283 132 E HA 0.362 4.712 4.350 -0.001 0.000 0.278 132 E C -0.746 175.964 176.600 0.184 0.000 1.027 132 E CA -0.468 56.043 56.400 0.185 0.000 0.843 132 E CB 1.172 30.919 29.700 0.079 0.000 1.062 132 E HN 0.292 nan 8.360 nan 0.000 0.401 133 V N 5.395 125.404 119.914 0.158 0.000 2.352 133 V HA 0.077 4.196 4.120 -0.001 0.000 0.253 133 V C 1.112 177.235 176.094 0.049 0.000 1.083 133 V CA 0.494 62.864 62.300 0.117 0.000 0.993 133 V CB 0.038 31.908 31.823 0.078 0.000 1.111 133 V HN 0.873 nan 8.190 nan 0.000 0.490 134 A N 4.430 127.245 122.820 -0.007 0.000 1.930 134 A HA 0.118 4.437 4.320 -0.001 0.000 0.217 134 A C 1.141 178.766 177.584 0.068 0.000 1.175 134 A CA 1.311 53.336 52.037 -0.019 0.000 0.627 134 A CB -0.004 18.885 19.000 -0.186 0.000 0.815 134 A HN 1.008 nan 8.150 nan 0.000 0.443 135 S N -2.620 113.144 115.700 0.108 0.000 2.552 135 S HA 0.575 5.044 4.470 -0.001 0.000 0.272 135 S C -0.817 173.860 174.600 0.128 0.000 1.150 135 S CA 0.128 58.405 58.200 0.129 0.000 0.849 135 S CB 1.277 64.584 63.200 0.179 0.000 1.113 135 S HN 0.808 nan 8.310 nan 0.000 0.458 136 S N 1.034 116.791 115.700 0.095 0.000 2.736 136 S HA 0.654 5.123 4.470 -0.001 0.000 0.285 136 S C -1.664 172.975 174.600 0.065 0.000 1.163 136 S CA -0.460 57.784 58.200 0.075 0.000 1.025 136 S CB 0.890 64.106 63.200 0.027 0.000 1.030 136 S HN 1.041 nan 8.310 nan 0.000 0.486 137 V N 5.073 125.043 119.914 0.093 0.000 2.482 137 V HA 0.432 4.551 4.120 -0.001 0.000 0.295 137 V C -0.079 176.043 176.094 0.046 0.000 1.026 137 V CA -0.816 61.543 62.300 0.099 0.000 0.856 137 V CB 1.678 33.605 31.823 0.173 0.000 1.001 137 V HN 0.887 nan 8.190 nan 0.000 0.424 138 E N 2.793 122.971 120.200 -0.037 0.000 2.376 138 E HA 0.305 4.654 4.350 -0.001 0.000 0.266 138 E C 0.680 177.170 176.600 -0.183 0.000 1.009 138 E CA 0.055 56.362 56.400 -0.154 0.000 0.902 138 E CB 1.147 30.769 29.700 -0.130 0.000 0.972 138 E HN 0.859 nan 8.360 nan 0.000 0.439 139 G N 3.272 111.762 108.800 -0.517 0.000 2.483 139 G HA2 0.056 4.015 3.960 -0.001 0.000 0.248 139 G HA3 0.056 4.015 3.960 -0.001 0.000 0.248 139 G C -0.159 174.508 174.900 -0.387 0.000 1.248 139 G CA -0.569 44.157 45.100 -0.623 0.000 0.838 139 G HN 0.279 nan 8.290 nan 0.000 0.566 140 K N 1.459 121.809 120.400 -0.084 0.000 2.234 140 K HA 0.259 4.578 4.320 -0.001 0.000 0.282 140 K C 0.199 176.812 176.600 0.021 0.000 1.039 140 K CA -0.199 56.073 56.287 -0.025 0.000 0.928 140 K CB 1.793 34.310 32.500 0.028 0.000 1.039 140 K HN 0.297 nan 8.250 nan 0.000 0.470 141 L N 2.266 123.490 121.223 0.001 0.000 2.357 141 L HA 0.333 4.672 4.340 -0.001 0.000 0.273 141 L C 0.137 177.029 176.870 0.037 0.000 1.080 141 L CA -0.372 54.488 54.840 0.034 0.000 0.803 141 L CB 0.957 43.021 42.059 0.008 0.000 1.174 141 L HN 0.526 nan 8.230 nan 0.000 0.443 142 D N -0.888 119.540 120.400 0.047 0.000 2.652 142 D HA 0.120 4.759 4.640 -0.001 0.000 0.285 142 D C 0.575 176.900 176.300 0.041 0.000 1.173 142 D CA -0.414 53.611 54.000 0.041 0.000 0.981 142 D CB 1.357 42.184 40.800 0.046 0.000 1.440 142 D HN 0.507 nan 8.370 nan 0.000 0.485 143 E N 0.473 120.696 120.200 0.039 0.000 2.153 143 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 143 E C 0.663 177.298 176.600 0.059 0.000 0.988 143 E CA 1.299 57.725 56.400 0.043 0.000 0.811 143 E CB -0.023 29.699 29.700 0.038 0.000 0.746 143 E HN 0.361 nan 8.360 nan 0.000 0.466 144 K N 0.243 120.678 120.400 0.058 0.000 2.356 144 K HA 0.148 4.467 4.320 -0.001 0.000 0.195 144 K C 0.338 176.959 176.600 0.036 0.000 1.037 144 K CA 0.101 56.430 56.287 0.070 0.000 1.014 144 K CB 0.337 32.873 32.500 0.060 0.000 0.815 144 K HN 0.061 nan 8.250 nan 0.000 0.507 145 N N 1.452 120.173 118.700 0.034 0.000 2.623 145 N HA 0.055 4.795 4.740 -0.001 0.000 0.256 145 N C -0.174 175.370 175.510 0.057 0.000 1.045 145 N CA 0.057 53.119 53.050 0.021 0.000 0.863 145 N CB 1.856 40.375 38.487 0.052 0.000 1.182 145 N HN 0.058 nan 8.380 nan 0.000 0.523 146 T N -2.041 112.546 114.554 0.055 0.000 3.044 146 T HA 0.331 4.680 4.350 -0.001 0.000 0.260 146 T C 0.605 175.342 174.700 0.061 0.000 1.019 146 T CA 0.083 62.220 62.100 0.061 0.000 0.921 146 T CB 0.139 69.048 68.868 0.068 0.000 1.053 146 T HN 0.238 nan 8.240 nan 0.000 0.533 147 I N 2.818 123.428 120.570 0.066 0.000 2.354 147 I HA 0.435 4.604 4.170 -0.001 0.000 0.292 147 I C -2.634 173.539 176.117 0.093 0.000 0.989 147 I CA -2.962 58.375 61.300 0.062 0.000 1.188 147 I CB 1.600 39.632 38.000 0.053 0.000 1.342 147 I HN -0.126 nan 8.210 nan 0.000 0.457 148 P HA 0.124 nan 4.420 nan 0.000 0.268 148 P C -1.124 176.147 177.300 -0.049 0.000 1.205 148 P CA 0.338 63.416 63.100 -0.037 0.000 0.771 148 P CB 0.406 32.060 31.700 -0.077 0.000 0.858 149 H N -1.196 117.704 119.070 -0.283 0.000 3.064 149 H HA 0.569 5.124 4.556 -0.002 0.000 0.352 149 H C -1.504 173.525 175.328 -0.499 0.000 1.260 149 H CA -0.864 54.925 56.048 -0.431 0.000 1.160 149 H CB 0.683 30.109 29.762 -0.560 0.000 1.879 149 H HN 0.166 nan 8.280 nan 0.000 0.544 150 T N 2.373 116.633 114.554 -0.491 0.000 2.881 150 T HA 0.377 4.727 4.350 -0.001 0.000 0.290 150 T C -0.754 173.658 174.700 -0.479 0.000 1.000 150 T CA -0.554 61.276 62.100 -0.450 0.000 0.978 150 T CB 0.666 69.396 68.868 -0.231 0.000 0.997 150 T HN 0.311 nan 8.240 nan 0.000 0.443 151 F N 3.099 122.970 119.950 -0.131 0.000 2.404 151 F HA 0.476 5.002 4.527 -0.002 0.000 0.358 151 F C 0.270 176.056 175.800 -0.024 0.000 1.120 151 F CA -1.019 56.894 58.000 -0.144 0.000 1.144 151 F CB 0.340 39.191 39.000 -0.249 0.000 1.133 151 F HN 0.202 nan 8.300 nan 0.000 0.495 152 L N 3.871 125.187 121.223 0.154 0.000 2.317 152 L HA 0.422 4.762 4.340 -0.001 0.000 0.281 152 L C -0.267 176.732 176.870 0.215 0.000 1.024 152 L CA -0.668 54.265 54.840 0.156 0.000 0.810 152 L CB 1.682 43.806 42.059 0.109 0.000 1.240 152 L HN 0.625 nan 8.230 nan 0.000 0.427 153 H N 4.166 123.273 119.070 0.062 0.000 2.638 153 H HA 0.413 4.968 4.556 -0.001 0.000 0.317 153 H C -1.470 173.827 175.328 -0.052 0.000 1.006 153 H CA -1.006 54.990 56.048 -0.087 0.000 1.222 153 H CB 1.344 31.073 29.762 -0.055 0.000 1.419 153 H HN 0.272 nan 8.280 nan 0.000 0.489 154 L N 6.769 127.911 121.223 -0.135 0.000 2.307 154 L HA 0.419 4.758 4.340 -0.001 0.000 0.284 154 L C -0.219 176.653 176.870 0.003 0.000 1.023 154 L CA -0.554 54.258 54.840 -0.047 0.000 0.810 154 L CB 1.438 43.428 42.059 -0.114 0.000 1.231 154 L HN 0.613 nan 8.230 nan 0.000 0.423 155 I N 2.793 123.439 120.570 0.128 0.000 2.465 155 I HA 0.421 4.590 4.170 -0.001 0.000 0.291 155 I C 0.366 176.596 176.117 0.188 0.000 1.014 155 I CA -0.911 60.466 61.300 0.129 0.000 1.093 155 I CB 1.834 39.789 38.000 -0.075 0.000 1.267 155 I HN 0.520 nan 8.210 nan 0.000 0.431 156 R N 5.999 126.502 120.500 0.006 0.000 2.484 156 R HA 0.116 4.455 4.340 -0.001 0.000 0.293 156 R C -0.024 176.109 176.300 -0.280 0.000 1.023 156 R CA 0.008 55.797 56.100 -0.518 0.000 1.037 156 R CB 0.533 30.487 30.300 -0.576 0.000 0.951 156 R HN 0.566 nan 8.270 nan 0.000 0.418 157 K N 0.000 120.222 120.400 -0.297 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 157 K CA 0.000 56.190 56.287 -0.161 0.000 0.838 157 K CB 0.000 32.425 32.500 -0.126 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543