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 3prm_1_A DATA FIRST_RESID 2 DATA SEQUENCE DFLRSLDWTQ VIAGQYVSNP RFNISDYFEI VRQPGDGNCF YHSIAELTXP DATA SEQUENCE NKTDHSYHYI KRLTESAARK YYQEEPEARL VGLSLEDYLK RXLSDNEWGS DATA SEQUENCE TLEASXLAKE XGITIIIWTV AASDEVEAGI KFGDGDVFTA VNLLHSGQTH DATA SEQUENCE FDALRILPQF E 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.323 176.300 0.038 0.000 2.045 2 D CA 0.000 54.058 54.000 0.097 0.000 0.868 2 D CB 0.000 40.866 40.800 0.110 0.000 0.688 3 F N 3.025 122.891 119.950 -0.140 0.000 2.113 3 F HA 0.081 4.577 4.527 -0.052 0.000 0.297 3 F C 2.272 177.834 175.800 -0.397 0.000 1.103 3 F CA 1.445 59.272 58.000 -0.288 0.000 1.248 3 F CB -0.250 38.492 39.000 -0.430 0.000 0.999 3 F HN -0.013 nan 8.300 nan 0.000 0.475 4 L N 0.315 121.105 121.223 -0.722 0.000 2.129 4 L HA -0.232 4.079 4.340 -0.049 0.000 0.212 4 L C 2.226 178.874 176.870 -0.369 0.000 1.087 4 L CA 1.501 55.890 54.840 -0.751 0.000 0.757 4 L CB -0.608 41.029 42.059 -0.702 0.000 0.896 4 L HN 0.144 nan 8.230 nan 0.000 0.434 5 R N -0.685 119.775 120.500 -0.067 0.000 2.310 5 R HA -0.007 4.303 4.340 -0.049 0.000 0.202 5 R C 2.024 178.288 176.300 -0.061 0.000 0.933 5 R CA 0.792 56.936 56.100 0.072 0.000 1.054 5 R CB 0.003 30.387 30.300 0.139 0.000 0.985 5 R HN 0.363 nan 8.270 nan 0.000 0.489 6 S N -0.302 115.270 115.700 -0.213 0.000 2.540 6 S HA 0.172 4.612 4.470 -0.049 0.000 0.218 6 S C 0.609 175.049 174.600 -0.267 0.000 0.977 6 S CA -0.484 57.600 58.200 -0.192 0.000 0.918 6 S CB 0.048 63.144 63.200 -0.173 0.000 0.806 6 S HN 0.065 nan 8.310 nan 0.000 0.496 7 L N 2.551 123.547 121.223 -0.379 0.000 2.525 7 L HA 0.231 4.541 4.340 -0.049 0.000 0.278 7 L C 0.155 176.811 176.870 -0.358 0.000 1.218 7 L CA -0.006 54.556 54.840 -0.462 0.000 0.878 7 L CB 0.059 41.799 42.059 -0.531 0.000 1.127 7 L HN 0.164 nan 8.230 nan 0.000 0.492 8 D N 2.863 123.039 120.400 -0.373 0.000 2.467 8 D HA 0.220 4.830 4.640 -0.049 0.000 0.220 8 D C -1.140 175.009 176.300 -0.252 0.000 1.103 8 D CA -0.291 53.581 54.000 -0.212 0.000 0.886 8 D CB 0.299 41.027 40.800 -0.119 0.000 1.025 8 D HN 0.158 nan 8.370 nan 0.000 0.514 9 W N 2.888 124.193 121.300 0.009 0.000 2.335 9 W HA 0.296 4.925 4.660 -0.051 0.000 0.306 9 W C 0.407 177.000 176.519 0.124 0.000 1.216 9 W CA -0.718 56.660 57.345 0.054 0.000 1.237 9 W CB 1.339 30.791 29.460 -0.014 0.000 1.243 9 W HN 0.116 nan 8.180 nan 0.000 0.493 10 T N 3.762 118.506 114.554 0.316 0.000 2.744 10 T HA 0.088 4.408 4.350 -0.049 0.000 0.291 10 T C -0.200 174.589 174.700 0.149 0.000 0.957 10 T CA -0.606 61.607 62.100 0.189 0.000 1.002 10 T CB 0.885 69.805 68.868 0.087 0.000 0.919 10 T HN 0.319 nan 8.240 nan 0.000 0.468 11 Q N 3.692 123.494 119.800 0.003 0.000 2.381 11 Q HA 0.189 4.499 4.340 -0.049 0.000 0.243 11 Q C 1.264 177.120 176.000 -0.241 0.000 1.154 11 Q CA -0.511 55.048 55.803 -0.406 0.000 0.899 11 Q CB 0.237 28.639 28.738 -0.560 0.000 1.396 11 Q HN 0.737 nan 8.270 nan 0.000 0.485 12 V N 2.813 122.609 119.914 -0.197 0.000 2.346 12 V HA 0.089 4.180 4.120 -0.049 0.000 0.244 12 V C 0.880 176.899 176.094 -0.124 0.000 1.037 12 V CA 0.861 63.092 62.300 -0.114 0.000 1.029 12 V CB -0.357 31.424 31.823 -0.071 0.000 0.663 12 V HN 0.681 nan 8.190 nan 0.000 0.454 13 I N 0.096 120.569 120.570 -0.161 0.000 2.730 13 I HA 0.793 4.934 4.170 -0.049 0.000 0.298 13 I C 0.379 176.377 176.117 -0.197 0.000 1.089 13 I CA -0.766 60.452 61.300 -0.138 0.000 1.041 13 I CB 1.658 39.606 38.000 -0.086 0.000 1.235 13 I HN 0.270 nan 8.210 nan 0.000 0.423 14 A N 4.781 127.508 122.820 -0.156 0.000 2.591 14 A HA 0.360 4.651 4.320 -0.049 0.000 0.244 14 A C 1.437 178.935 177.584 -0.145 0.000 1.031 14 A CA 0.997 52.940 52.037 -0.158 0.000 0.767 14 A CB -1.122 17.825 19.000 -0.089 0.000 0.942 14 A HN 2.109 nan 8.150 nan 0.000 0.514 15 G N 1.544 110.244 108.800 -0.166 0.000 2.184 15 G HA2 -0.250 3.681 3.960 -0.049 0.000 0.264 15 G HA3 -0.250 3.681 3.960 -0.049 0.000 0.264 15 G C 0.118 174.993 174.900 -0.041 0.000 0.975 15 G CA 0.822 45.896 45.100 -0.043 0.000 0.642 15 G HN 1.097 nan 8.290 nan 0.000 0.536 16 Q N -0.581 119.074 119.800 -0.241 0.000 2.321 16 Q HA 0.663 4.974 4.340 -0.049 0.000 0.270 16 Q C -1.388 174.389 176.000 -0.372 0.000 1.032 16 Q CA -0.688 54.974 55.803 -0.235 0.000 0.784 16 Q CB 1.821 30.472 28.738 -0.145 0.000 1.264 16 Q HN 0.353 nan 8.270 nan 0.000 0.448 17 Y N -0.015 120.130 120.300 -0.259 0.000 2.499 17 Y HA 0.607 5.126 4.550 -0.051 0.000 0.347 17 Y C -0.139 175.798 175.900 0.061 0.000 0.987 17 Y CA -0.943 57.111 58.100 -0.076 0.000 1.044 17 Y CB 1.758 40.152 38.460 -0.109 0.000 1.245 17 Y HN 0.301 nan 8.280 nan 0.000 0.461 18 V N 0.871 120.997 119.914 0.353 0.000 2.960 18 V HA 0.790 4.881 4.120 -0.049 0.000 0.315 18 V C -0.600 175.601 176.094 0.179 0.000 1.087 18 V CA -0.698 61.749 62.300 0.245 0.000 0.982 18 V CB 2.160 34.033 31.823 0.084 0.000 1.039 18 V HN 0.758 nan 8.190 nan 0.000 0.437 19 S N 1.520 117.183 115.700 -0.061 0.000 2.537 19 S HA 0.455 4.895 4.470 -0.049 0.000 0.271 19 S C -1.073 173.454 174.600 -0.121 0.000 1.148 19 S CA -0.741 57.260 58.200 -0.332 0.000 0.868 19 S CB 1.360 63.898 63.200 -1.104 0.000 1.115 19 S HN 0.959 nan 8.310 nan 0.000 0.461 20 N N 2.225 120.879 118.700 -0.076 0.000 2.679 20 N HA 0.254 4.964 4.740 -0.049 0.000 0.302 20 N C -2.970 172.569 175.510 0.049 0.000 1.941 20 N CA -0.981 52.079 53.050 0.017 0.000 0.875 20 N CB 0.869 39.366 38.487 0.017 0.000 1.278 20 N HN 0.339 nan 8.380 nan 0.000 0.490 21 P HA 0.236 nan 4.420 nan 0.000 0.273 21 P C -0.596 176.861 177.300 0.262 0.000 1.250 21 P CA -0.231 62.996 63.100 0.212 0.000 0.793 21 P CB 1.261 33.136 31.700 0.291 0.000 1.011 22 R N 0.872 121.553 120.500 0.302 0.000 2.513 22 R HA 0.666 4.976 4.340 -0.049 0.000 0.301 22 R C -0.701 175.758 176.300 0.266 0.000 0.968 22 R CA -0.433 55.765 56.100 0.163 0.000 0.872 22 R CB 1.206 31.555 30.300 0.080 0.000 1.177 22 R HN 0.587 nan 8.270 nan 0.000 0.444 23 F N -1.327 118.618 119.950 -0.008 0.000 2.807 23 F HA 0.391 4.903 4.527 -0.026 0.000 0.316 23 F C -1.482 174.330 175.800 0.019 0.000 1.162 23 F CA -1.468 56.513 58.000 -0.031 0.000 0.910 23 F CB 0.948 39.915 39.000 -0.056 0.000 1.314 23 F HN 0.138 nan 8.300 nan 0.000 0.454 24 N N 2.509 121.329 118.700 0.199 0.000 2.422 24 N HA 0.236 4.946 4.740 -0.049 0.000 0.264 24 N C 1.144 176.807 175.510 0.255 0.000 1.063 24 N CA -0.364 52.743 53.050 0.094 0.000 0.959 24 N CB 1.762 40.286 38.487 0.062 0.000 1.087 24 N HN 0.587 nan 8.380 nan 0.000 0.483 25 I N 1.538 122.172 120.570 0.106 0.000 2.151 25 I HA -0.298 3.843 4.170 -0.049 0.000 0.243 25 I C 2.243 178.579 176.117 0.365 0.000 1.080 25 I CA 1.661 63.122 61.300 0.270 0.000 1.339 25 I CB -0.890 37.160 38.000 0.084 0.000 1.039 25 I HN 0.505 nan 8.210 nan 0.000 0.409 26 S N -0.436 115.376 115.700 0.188 0.000 2.515 26 S HA -0.115 4.326 4.470 -0.049 0.000 0.231 26 S C 1.419 176.055 174.600 0.059 0.000 0.987 26 S CA 0.686 58.968 58.200 0.136 0.000 0.936 26 S CB -0.301 62.943 63.200 0.073 0.000 0.766 26 S HN 0.339 nan 8.310 nan 0.000 0.528 27 D N 0.744 121.140 120.400 -0.006 0.000 2.219 27 D HA -0.003 4.608 4.640 -0.049 0.000 0.205 27 D C 0.788 176.760 176.300 -0.546 0.000 0.970 27 D CA 1.169 54.973 54.000 -0.327 0.000 0.851 27 D CB -0.108 40.363 40.800 -0.550 0.000 0.943 27 D HN 0.672 nan 8.370 nan 0.000 0.488 28 Y N -2.351 117.973 120.300 0.041 0.000 2.452 28 Y HA 0.275 4.792 4.550 -0.055 0.000 0.262 28 Y C 0.174 175.860 175.900 -0.357 0.000 1.089 28 Y CA -0.392 57.553 58.100 -0.257 0.000 1.262 28 Y CB 0.522 38.523 38.460 -0.764 0.000 1.236 28 Y HN -0.240 nan 8.280 nan 0.000 0.512 29 F N 0.605 120.694 119.950 0.233 0.000 2.579 29 F HA 0.399 4.897 4.527 -0.048 0.000 0.324 29 F C 0.087 175.967 175.800 0.133 0.000 1.058 29 F CA -1.557 56.551 58.000 0.180 0.000 0.944 29 F CB 1.287 40.382 39.000 0.158 0.000 1.245 29 F HN -0.288 nan 8.300 nan 0.000 0.477 30 E N 2.296 122.690 120.200 0.323 0.000 2.227 30 E HA 0.419 4.740 4.350 -0.049 0.000 0.282 30 E C -1.133 175.591 176.600 0.207 0.000 1.015 30 E CA -0.413 56.113 56.400 0.210 0.000 0.823 30 E CB 0.940 30.732 29.700 0.154 0.000 1.081 30 E HN 0.547 nan 8.360 nan 0.000 0.396 31 I N 4.346 125.004 120.570 0.147 0.000 2.325 31 I HA 0.139 4.279 4.170 -0.049 0.000 0.291 31 I C -0.494 175.677 176.117 0.091 0.000 1.019 31 I CA -0.810 60.558 61.300 0.114 0.000 1.302 31 I CB 1.518 39.572 38.000 0.089 0.000 1.401 31 I HN 0.261 nan 8.210 nan 0.000 0.485 32 V N 6.895 126.861 119.914 0.087 0.000 2.294 32 V HA 0.319 4.409 4.120 -0.049 0.000 0.272 32 V C 0.385 176.517 176.094 0.064 0.000 1.027 32 V CA -0.908 61.432 62.300 0.068 0.000 0.823 32 V CB 0.578 32.439 31.823 0.064 0.000 1.030 32 V HN 0.601 nan 8.190 nan 0.000 0.457 33 R N 3.788 124.322 120.500 0.057 0.000 2.570 33 R HA 0.270 4.580 4.340 -0.049 0.000 0.277 33 R C -0.103 176.233 176.300 0.060 0.000 1.039 33 R CA 0.012 56.154 56.100 0.070 0.000 1.065 33 R CB 0.407 30.730 30.300 0.038 0.000 0.964 33 R HN 0.607 nan 8.270 nan 0.000 0.428 34 Q N 2.351 122.224 119.800 0.121 0.000 2.348 34 Q HA 0.491 4.802 4.340 -0.049 0.000 0.271 34 Q C -2.219 173.835 176.000 0.090 0.000 1.067 34 Q CA -2.353 53.472 55.803 0.037 0.000 0.839 34 Q CB 1.314 30.064 28.738 0.020 0.000 1.354 34 Q HN 0.279 nan 8.270 nan 0.000 0.447 35 P HA 0.070 nan 4.420 nan 0.000 0.269 35 P C 0.022 177.408 177.300 0.143 0.000 1.209 35 P CA -0.009 63.097 63.100 0.010 0.000 0.776 35 P CB 0.430 32.067 31.700 -0.104 0.000 0.876 36 G N 1.478 110.363 108.800 0.141 0.000 3.343 36 G HA2 0.195 4.126 3.960 -0.049 0.000 0.279 36 G HA3 0.195 4.126 3.960 -0.049 0.000 0.279 36 G C -0.166 174.783 174.900 0.081 0.000 0.919 36 G CA -0.315 44.870 45.100 0.141 0.000 1.812 36 G HN 0.507 nan 8.290 nan 0.000 0.584 37 D N 0.072 120.513 120.400 0.069 0.000 2.538 37 D HA 0.218 4.828 4.640 -0.049 0.000 0.231 37 D C 1.514 177.850 176.300 0.061 0.000 1.229 37 D CA -0.147 53.893 54.000 0.066 0.000 0.828 37 D CB 0.017 40.853 40.800 0.061 0.000 1.035 37 D HN 0.526 nan 8.370 nan 0.000 0.495 38 G N 1.161 109.988 108.800 0.044 0.000 2.253 38 G HA2 -0.332 3.598 3.960 -0.049 0.000 0.251 38 G HA3 -0.332 3.598 3.960 -0.049 0.000 0.251 38 G C 0.909 175.832 174.900 0.038 0.000 0.998 38 G CA 0.206 45.381 45.100 0.125 0.000 0.621 38 G HN 0.384 nan 8.290 nan 0.000 0.524 39 N N 0.152 118.785 118.700 -0.112 0.000 2.205 39 N HA 0.068 4.779 4.740 -0.049 0.000 0.201 39 N C 2.134 177.467 175.510 -0.296 0.000 1.128 39 N CA 0.946 53.827 53.050 -0.283 0.000 0.867 39 N CB -0.247 37.631 38.487 -1.015 0.000 0.996 39 N HN 0.840 nan 8.380 nan 0.000 0.503 40 C N -0.496 118.729 119.300 -0.125 0.000 2.419 40 C HA 0.012 4.442 4.460 -0.049 0.000 0.283 40 C C 2.374 177.327 174.990 -0.062 0.000 1.373 40 C CA -0.251 58.742 59.018 -0.042 0.000 1.781 40 C CB -1.988 25.581 27.740 -0.284 0.000 1.886 40 C HN 0.297 nan 8.230 nan 0.000 0.520 41 F N 1.889 121.692 119.950 -0.245 0.000 2.075 41 F HA -0.062 4.433 4.527 -0.054 0.000 0.297 41 F C 2.310 177.815 175.800 -0.492 0.000 1.113 41 F CA 1.724 59.410 58.000 -0.523 0.000 1.218 41 F CB -0.624 37.879 39.000 -0.828 0.000 0.984 41 F HN 0.222 nan 8.300 nan 0.000 0.472 42 Y N -0.561 119.635 120.300 -0.174 0.000 2.220 42 Y HA -0.175 4.348 4.550 -0.045 0.000 0.291 42 Y C 2.792 178.600 175.900 -0.154 0.000 1.129 42 Y CA 1.554 59.536 58.100 -0.196 0.000 1.161 42 Y CB -1.334 37.134 38.460 0.014 0.000 0.997 42 Y HN 0.120 nan 8.280 nan 0.000 0.522 43 H N -0.429 118.639 119.070 -0.005 0.000 2.319 43 H HA -0.151 4.375 4.556 -0.051 0.000 0.297 43 H C 2.337 177.621 175.328 -0.073 0.000 1.097 43 H CA 1.676 57.706 56.048 -0.031 0.000 1.285 43 H CB -0.532 29.177 29.762 -0.090 0.000 1.368 43 H HN 0.260 nan 8.280 nan 0.000 0.495 44 S N 0.112 115.793 115.700 -0.032 0.000 2.383 44 S HA -0.030 4.411 4.470 -0.049 0.000 0.227 44 S C 2.399 176.907 174.600 -0.153 0.000 1.026 44 S CA 0.620 58.765 58.200 -0.092 0.000 0.981 44 S CB -0.034 63.080 63.200 -0.144 0.000 0.818 44 S HN 0.287 nan 8.310 nan 0.000 0.472 45 I N 1.348 121.748 120.570 -0.283 0.000 2.500 45 I HA -0.094 4.047 4.170 -0.049 0.000 0.252 45 I C 2.549 178.625 176.117 -0.068 0.000 1.142 45 I CA 0.771 61.932 61.300 -0.232 0.000 1.451 45 I CB -0.345 37.440 38.000 -0.357 0.000 1.093 45 I HN 0.254 nan 8.210 nan 0.000 0.430 46 A N 0.533 123.351 122.820 -0.004 0.000 1.929 46 A HA -0.222 4.069 4.320 -0.049 0.000 0.216 46 A C 2.180 179.802 177.584 0.064 0.000 1.176 46 A CA 1.618 53.695 52.037 0.067 0.000 0.628 46 A CB -0.425 18.652 19.000 0.129 0.000 0.816 46 A HN 0.361 nan 8.150 nan 0.000 0.444 47 E N 0.119 120.351 120.200 0.053 0.000 2.118 47 E HA -0.144 4.176 4.350 -0.049 0.000 0.195 47 E C 1.613 178.242 176.600 0.048 0.000 0.992 47 E CA 1.408 57.839 56.400 0.052 0.000 0.804 47 E CB -0.284 29.442 29.700 0.043 0.000 0.741 47 E HN 0.604 nan 8.360 nan 0.000 0.458 48 L N -0.361 120.882 121.223 0.033 0.000 2.513 48 L HA 0.175 4.485 4.340 -0.049 0.000 0.222 48 L C 1.001 177.895 176.870 0.040 0.000 1.096 48 L CA 0.629 55.493 54.840 0.040 0.000 0.857 48 L CB 0.055 42.131 42.059 0.029 0.000 1.026 48 L HN 0.142 nan 8.230 nan 0.000 0.469 52 N N 0.086 118.823 118.700 0.061 0.000 2.705 52 N HA -0.154 4.556 4.740 -0.049 0.000 0.255 52 N C 0.280 175.837 175.510 0.078 0.000 1.008 52 N CA 0.925 54.013 53.050 0.062 0.000 0.742 52 N CB -0.518 38.002 38.487 0.056 0.000 0.906 52 N HN 0.574 nan 8.380 nan 0.000 0.541 53 K N 1.225 121.673 120.400 0.080 0.000 2.436 53 K HA 0.131 4.421 4.320 -0.049 0.000 0.275 53 K C 0.526 177.180 176.600 0.090 0.000 0.999 53 K CA 0.638 56.982 56.287 0.095 0.000 0.980 53 K CB 0.478 33.031 32.500 0.090 0.000 0.919 53 K HN 0.458 nan 8.250 nan 0.000 0.484 54 T N -0.406 114.216 114.554 0.113 0.000 2.804 54 T HA 0.244 4.564 4.350 -0.049 0.000 0.290 54 T C 0.336 175.128 174.700 0.154 0.000 1.099 54 T CA -0.809 61.357 62.100 0.110 0.000 1.011 54 T CB 0.852 69.787 68.868 0.112 0.000 1.291 54 T HN 0.398 nan 8.240 nan 0.000 0.523 55 D N -0.691 119.796 120.400 0.145 0.000 2.378 55 D HA 0.030 4.641 4.640 -0.049 0.000 0.227 55 D C 1.050 177.575 176.300 0.374 0.000 1.012 55 D CA 0.908 55.022 54.000 0.191 0.000 0.905 55 D CB -0.175 40.686 40.800 0.102 0.000 0.895 55 D HN 0.743 nan 8.370 nan 0.000 0.532 56 H N -1.116 118.059 119.070 0.175 0.000 2.740 56 H HA 0.207 4.733 4.556 -0.049 0.000 0.265 56 H C 1.749 177.007 175.328 -0.118 0.000 0.978 56 H CA 0.308 56.393 56.048 0.061 0.000 1.198 56 H CB 0.579 30.362 29.762 0.034 0.000 1.467 56 H HN -0.164 nan 8.280 nan 0.000 0.511 57 S N 0.035 115.801 115.700 0.109 0.000 2.419 57 S HA -0.184 4.257 4.470 -0.049 0.000 0.233 57 S C 1.609 176.172 174.600 -0.060 0.000 1.016 57 S CA 1.144 59.370 58.200 0.043 0.000 0.974 57 S CB -0.443 62.845 63.200 0.148 0.000 0.786 57 S HN 0.739 nan 8.310 nan 0.000 0.492 58 Y N 0.894 121.115 120.300 -0.131 0.000 2.333 58 Y HA -0.091 4.432 4.550 -0.046 0.000 0.290 58 Y C 2.050 177.784 175.900 -0.276 0.000 1.144 58 Y CA 1.216 59.206 58.100 -0.184 0.000 1.228 58 Y CB -1.021 37.236 38.460 -0.338 0.000 0.985 58 Y HN 0.268 nan 8.280 nan 0.000 0.542 59 H N -0.053 118.359 119.070 -1.096 0.000 2.353 59 H HA -0.204 4.323 4.556 -0.048 0.000 0.298 59 H C 1.728 176.833 175.328 -0.370 0.000 1.103 59 H CA 2.176 57.702 56.048 -0.871 0.000 1.293 59 H CB -0.733 28.428 29.762 -1.001 0.000 1.372 59 H HN 0.447 nan 8.280 nan 0.000 0.501 60 Y N 0.351 120.605 120.300 -0.076 0.000 2.224 60 Y HA -0.152 4.368 4.550 -0.049 0.000 0.289 60 Y C 2.727 178.619 175.900 -0.014 0.000 1.146 60 Y CA 0.161 58.249 58.100 -0.021 0.000 1.182 60 Y CB -0.526 37.944 38.460 0.016 0.000 0.983 60 Y HN 0.130 nan 8.280 nan 0.000 0.524 61 I N 0.352 121.006 120.570 0.140 0.000 2.226 61 I HA -0.277 3.864 4.170 -0.049 0.000 0.245 61 I C 2.041 178.212 176.117 0.091 0.000 1.100 61 I CA 1.415 62.801 61.300 0.143 0.000 1.374 61 I CB -1.150 36.968 38.000 0.196 0.000 1.057 61 I HN 0.230 nan 8.210 nan 0.000 0.413 62 K N 0.149 120.483 120.400 -0.109 0.000 2.147 62 K HA -0.184 4.106 4.320 -0.049 0.000 0.205 62 K C 2.255 178.807 176.600 -0.080 0.000 1.049 62 K CA 1.027 57.146 56.287 -0.280 0.000 0.936 62 K CB -0.097 32.127 32.500 -0.460 0.000 0.722 62 K HN 0.049 nan 8.250 nan 0.000 0.446 63 R N 1.093 121.589 120.500 -0.007 0.000 2.115 63 R HA 0.076 4.386 4.340 -0.049 0.000 0.226 63 R C 2.033 178.366 176.300 0.055 0.000 1.100 63 R CA 0.825 56.945 56.100 0.034 0.000 0.980 63 R CB -0.407 29.949 30.300 0.093 0.000 0.875 63 R HN 0.146 nan 8.270 nan 0.000 0.445 64 L N -0.419 120.853 121.223 0.081 0.000 2.141 64 L HA -0.131 4.180 4.340 -0.049 0.000 0.209 64 L C 1.711 178.650 176.870 0.115 0.000 1.094 64 L CA 1.488 56.382 54.840 0.090 0.000 0.763 64 L CB -0.411 41.708 42.059 0.101 0.000 0.908 64 L HN 0.255 nan 8.230 nan 0.000 0.437 65 T N -1.015 113.621 114.554 0.136 0.000 2.746 65 T HA -0.241 4.080 4.350 -0.049 0.000 0.267 65 T C 1.650 176.445 174.700 0.157 0.000 1.039 65 T CA 1.531 63.743 62.100 0.187 0.000 1.142 65 T CB -0.095 68.930 68.868 0.261 0.000 0.866 65 T HN 0.424 nan 8.240 nan 0.000 0.444 66 E N 1.082 121.335 120.200 0.088 0.000 2.023 66 E HA -0.175 4.145 4.350 -0.049 0.000 0.196 66 E C 2.385 179.023 176.600 0.064 0.000 1.003 66 E CA 1.569 58.007 56.400 0.064 0.000 0.809 66 E CB -0.310 29.395 29.700 0.010 0.000 0.755 66 E HN 0.277 nan 8.360 nan 0.000 0.449 67 S N 0.072 115.801 115.700 0.050 0.000 2.374 67 S HA -0.244 4.197 4.470 -0.049 0.000 0.227 67 S C 1.950 176.574 174.600 0.040 0.000 1.037 67 S CA 1.254 59.473 58.200 0.032 0.000 1.024 67 S CB -0.444 62.774 63.200 0.030 0.000 0.861 67 S HN 0.534 nan 8.310 nan 0.000 0.456 68 A N 1.172 124.056 122.820 0.106 0.000 1.902 68 A HA 0.080 4.371 4.320 -0.049 0.000 0.217 68 A C 2.353 180.040 177.584 0.171 0.000 1.181 68 A CA 1.825 53.975 52.037 0.190 0.000 0.623 68 A CB -1.106 18.044 19.000 0.249 0.000 0.818 68 A HN 0.555 nan 8.150 nan 0.000 0.443 69 A N -0.194 122.724 122.820 0.163 0.000 1.902 69 A HA -0.159 4.132 4.320 -0.049 0.000 0.217 69 A C 2.188 179.824 177.584 0.087 0.000 1.181 69 A CA 1.449 53.585 52.037 0.165 0.000 0.623 69 A CB -0.472 18.654 19.000 0.211 0.000 0.818 69 A HN 0.540 nan 8.150 nan 0.000 0.443 70 R N -0.642 119.875 120.500 0.027 0.000 2.241 70 R HA -0.068 4.243 4.340 -0.049 0.000 0.224 70 R C 1.814 178.057 176.300 -0.094 0.000 1.101 70 R CA 1.419 57.508 56.100 -0.017 0.000 0.995 70 R CB -0.122 30.165 30.300 -0.022 0.000 0.870 70 R HN 0.511 nan 8.270 nan 0.000 0.463 71 K N -1.248 119.018 120.400 -0.223 0.000 2.214 71 K HA 0.026 4.317 4.320 -0.049 0.000 0.201 71 K C 0.902 177.233 176.600 -0.448 0.000 1.049 71 K CA 0.862 56.856 56.287 -0.488 0.000 0.978 71 K CB 0.327 32.208 32.500 -1.032 0.000 0.842 71 K HN 0.089 nan 8.250 nan 0.000 0.474 72 Y N -2.007 118.319 120.300 0.043 0.000 2.444 72 Y HA 0.091 4.612 4.550 -0.049 0.000 0.252 72 Y C 1.644 177.550 175.900 0.010 0.000 1.091 72 Y CA -0.814 57.298 58.100 0.019 0.000 1.276 72 Y CB -0.319 38.146 38.460 0.008 0.000 1.170 72 Y HN 0.026 nan 8.280 nan 0.000 0.517 73 Y N 1.733 122.042 120.300 0.015 0.000 2.181 73 Y HA -0.372 4.148 4.550 -0.050 0.000 0.284 73 Y C 2.457 178.313 175.900 -0.073 0.000 1.179 73 Y CA 2.256 60.298 58.100 -0.097 0.000 1.179 73 Y CB -0.205 38.144 38.460 -0.185 0.000 0.973 73 Y HN 0.203 nan 8.280 nan 0.000 0.519 74 Q N -0.048 119.747 119.800 -0.009 0.000 2.291 74 Q HA -0.145 4.165 4.340 -0.049 0.000 0.205 74 Q C 1.001 176.938 176.000 -0.105 0.000 0.970 74 Q CA 1.651 57.409 55.803 -0.075 0.000 0.876 74 Q CB 0.065 28.806 28.738 0.004 0.000 0.935 74 Q HN 0.607 nan 8.270 nan 0.000 0.455 75 E N -0.074 120.088 120.200 -0.063 0.000 2.548 75 E HA 0.071 4.392 4.350 -0.049 0.000 0.206 75 E C -0.725 175.826 176.600 -0.082 0.000 1.005 75 E CA -0.139 56.229 56.400 -0.054 0.000 0.951 75 E CB 0.657 30.361 29.700 0.006 0.000 1.035 75 E HN 0.196 nan 8.360 nan 0.000 0.470 76 E N 1.528 121.637 120.200 -0.151 0.000 2.194 76 E HA 0.077 4.398 4.350 -0.049 0.000 0.284 76 E C -1.844 174.653 176.600 -0.172 0.000 1.035 76 E CA -1.911 54.399 56.400 -0.151 0.000 0.836 76 E CB 1.383 30.977 29.700 -0.176 0.000 1.070 76 E HN -0.016 nan 8.360 nan 0.000 0.401 77 P HA -0.169 nan 4.420 nan 0.000 0.216 77 P C 1.192 178.432 177.300 -0.100 0.000 1.150 77 P CA 1.068 64.113 63.100 -0.092 0.000 0.837 77 P CB 0.375 32.044 31.700 -0.052 0.000 0.786 78 E N -0.446 119.701 120.200 -0.088 0.000 2.204 78 E HA -0.154 4.166 4.350 -0.049 0.000 0.195 78 E C 1.877 178.411 176.600 -0.109 0.000 0.990 78 E CA 0.797 57.156 56.400 -0.069 0.000 0.821 78 E CB -0.458 29.218 29.700 -0.039 0.000 0.750 78 E HN 0.065 nan 8.360 nan 0.000 0.477 79 A N 0.988 123.672 122.820 -0.227 0.000 2.024 79 A HA -0.205 4.085 4.320 -0.049 0.000 0.220 79 A C 2.013 179.472 177.584 -0.209 0.000 1.164 79 A CA 1.328 53.152 52.037 -0.355 0.000 0.643 79 A CB -0.430 17.947 19.000 -1.038 0.000 0.806 79 A HN 0.183 nan 8.150 nan 0.000 0.451 80 R N -0.944 119.458 120.500 -0.163 0.000 2.193 80 R HA 0.038 4.348 4.340 -0.049 0.000 0.229 80 R C 1.572 177.847 176.300 -0.041 0.000 1.110 80 R CA 0.993 57.038 56.100 -0.091 0.000 0.988 80 R CB -0.298 29.955 30.300 -0.078 0.000 0.871 80 R HN 0.501 nan 8.270 nan 0.000 0.458 81 L N -0.217 120.988 121.223 -0.029 0.000 2.558 81 L HA -0.004 4.307 4.340 -0.049 0.000 0.225 81 L C 1.566 178.451 176.870 0.024 0.000 1.128 81 L CA 0.211 55.051 54.840 -0.000 0.000 0.868 81 L CB 0.404 42.465 42.059 0.004 0.000 1.006 81 L HN 0.053 nan 8.230 nan 0.000 0.454 82 V N -0.765 119.172 119.914 0.039 0.000 2.575 82 V HA 0.149 4.239 4.120 -0.049 0.000 0.242 82 V C 1.680 177.833 176.094 0.098 0.000 1.045 82 V CA 1.213 63.570 62.300 0.095 0.000 1.065 82 V CB 0.039 31.968 31.823 0.176 0.000 0.717 82 V HN 0.580 nan 8.190 nan 0.000 0.467 83 G N 0.686 109.535 108.800 0.082 0.000 2.153 83 G HA2 -0.250 3.681 3.960 -0.049 0.000 0.252 83 G HA3 -0.250 3.681 3.960 -0.049 0.000 0.252 83 G C 0.027 174.994 174.900 0.111 0.000 0.994 83 G CA 0.530 45.672 45.100 0.071 0.000 0.698 83 G HN 0.441 nan 8.290 nan 0.000 0.521 84 L N 1.277 122.616 121.223 0.192 0.000 2.343 84 L HA 0.600 4.910 4.340 -0.049 0.000 0.275 84 L C 1.483 178.496 176.870 0.238 0.000 1.056 84 L CA -0.391 54.563 54.840 0.190 0.000 0.804 84 L CB 1.531 43.704 42.059 0.190 0.000 1.203 84 L HN 0.395 nan 8.230 nan 0.000 0.440 85 S N 1.291 117.078 115.700 0.145 0.000 2.569 85 S HA -0.028 4.412 4.470 -0.049 0.000 0.274 85 S C 0.932 175.581 174.600 0.083 0.000 1.353 85 S CA -0.473 57.805 58.200 0.129 0.000 1.023 85 S CB 0.643 63.883 63.200 0.067 0.000 0.876 85 S HN 0.599 nan 8.310 nan 0.000 0.540 86 L N 1.032 122.290 121.223 0.060 0.000 2.012 86 L HA -0.086 4.224 4.340 -0.049 0.000 0.210 86 L C 2.491 179.320 176.870 -0.068 0.000 1.073 86 L CA 1.969 56.742 54.840 -0.112 0.000 0.748 86 L CB -0.993 41.073 42.059 0.011 0.000 0.891 86 L HN 0.791 nan 8.230 nan 0.000 0.431 87 E N -0.150 120.038 120.200 -0.019 0.000 2.072 87 E HA -0.185 4.136 4.350 -0.049 0.000 0.191 87 E C 1.916 178.496 176.600 -0.033 0.000 0.985 87 E CA 1.332 57.718 56.400 -0.023 0.000 0.801 87 E CB -0.344 29.349 29.700 -0.012 0.000 0.750 87 E HN 0.611 nan 8.360 nan 0.000 0.452 88 D N 0.182 120.573 120.400 -0.014 0.000 2.117 88 D HA -0.165 4.446 4.640 -0.049 0.000 0.197 88 D C 1.861 178.137 176.300 -0.040 0.000 0.987 88 D CA 0.790 54.780 54.000 -0.017 0.000 0.829 88 D CB -0.598 40.211 40.800 0.015 0.000 0.961 88 D HN 0.215 nan 8.370 nan 0.000 0.460 89 Y N 1.774 121.976 120.300 -0.162 0.000 2.081 89 Y HA -0.250 4.269 4.550 -0.051 0.000 0.280 89 Y C 2.183 177.975 175.900 -0.179 0.000 1.163 89 Y CA 1.538 59.502 58.100 -0.226 0.000 1.135 89 Y CB -0.618 37.488 38.460 -0.590 0.000 0.970 89 Y HN -0.082 nan 8.280 nan 0.000 0.498 90 L N 0.488 121.526 121.223 -0.307 0.000 1.971 90 L HA -0.306 4.005 4.340 -0.049 0.000 0.215 90 L C 2.671 179.382 176.870 -0.264 0.000 1.072 90 L CA 2.282 56.941 54.840 -0.301 0.000 0.758 90 L CB -0.840 41.156 42.059 -0.105 0.000 0.889 90 L HN 0.225 nan 8.230 nan 0.000 0.433 91 K N 0.364 120.663 120.400 -0.168 0.000 2.074 91 K HA -0.212 4.078 4.320 -0.049 0.000 0.209 91 K C 1.575 178.089 176.600 -0.143 0.000 1.048 91 K CA 1.097 57.308 56.287 -0.125 0.000 0.926 91 K CB -0.012 32.440 32.500 -0.080 0.000 0.713 91 K HN 0.117 nan 8.250 nan 0.000 0.444 95 S N 1.276 116.938 115.700 -0.063 0.000 2.563 95 S HA 0.043 4.483 4.470 -0.049 0.000 0.284 95 S C -0.161 174.453 174.600 0.024 0.000 1.331 95 S CA -0.064 58.123 58.200 -0.021 0.000 1.047 95 S CB 0.365 63.549 63.200 -0.026 0.000 0.859 95 S HN 0.082 nan 8.310 nan 0.000 0.514 96 D N 3.372 123.799 120.400 0.045 0.000 2.487 96 D HA 0.027 4.638 4.640 -0.049 0.000 0.243 96 D C 0.752 177.107 176.300 0.093 0.000 1.154 96 D CA 0.570 54.619 54.000 0.082 0.000 0.876 96 D CB 0.050 40.896 40.800 0.076 0.000 1.161 96 D HN 0.535 nan 8.370 nan 0.000 0.478 97 N N 0.530 119.301 118.700 0.119 0.000 2.909 97 N HA -0.228 4.483 4.740 -0.049 0.000 0.242 97 N C -0.037 175.630 175.510 0.261 0.000 0.975 97 N CA 0.615 53.762 53.050 0.162 0.000 0.921 97 N CB -0.975 37.602 38.487 0.150 0.000 1.112 97 N HN 0.513 nan 8.380 nan 0.000 0.581 98 E N 0.961 121.283 120.200 0.205 0.000 2.299 98 E HA 0.081 4.402 4.350 -0.049 0.000 0.272 98 E C -0.237 176.604 176.600 0.403 0.000 1.043 98 E CA -0.333 56.195 56.400 0.212 0.000 0.895 98 E CB 0.277 30.034 29.700 0.095 0.000 1.011 98 E HN 0.029 nan 8.360 nan 0.000 0.432 99 W N 3.369 124.722 121.300 0.088 0.000 2.223 99 W HA 0.331 4.963 4.660 -0.047 0.000 0.334 99 W C 1.064 177.608 176.519 0.042 0.000 1.334 99 W CA -0.419 56.979 57.345 0.088 0.000 1.246 99 W CB 0.118 29.622 29.460 0.073 0.000 1.184 99 W HN 0.615 nan 8.180 nan 0.000 0.563 100 G N 1.332 110.182 108.800 0.083 0.000 2.557 100 G HA2 0.611 4.541 3.960 -0.049 0.000 0.292 100 G HA3 0.611 4.541 3.960 -0.049 0.000 0.292 100 G C -0.554 174.021 174.900 -0.541 0.000 1.237 100 G CA -0.155 44.653 45.100 -0.487 0.000 0.978 100 G HN 0.622 nan 8.290 nan 0.000 0.498 101 S N -3.009 112.102 115.700 -0.982 0.000 2.661 101 S HA 0.400 4.841 4.470 -0.049 0.000 0.268 101 S C 1.156 175.407 174.600 -0.582 0.000 1.162 101 S CA 0.457 58.375 58.200 -0.469 0.000 0.817 101 S CB 0.765 63.884 63.200 -0.135 0.000 1.141 101 S HN 1.124 nan 8.310 nan 0.000 0.477 102 T N -0.067 114.348 114.554 -0.233 0.000 2.822 102 T HA -0.146 4.175 4.350 -0.049 0.000 0.270 102 T C 1.720 176.203 174.700 -0.362 0.000 1.064 102 T CA 1.667 63.651 62.100 -0.193 0.000 1.131 102 T CB -0.708 68.224 68.868 0.107 0.000 0.858 102 T HN 0.595 nan 8.240 nan 0.000 0.483 103 L N 1.786 122.868 121.223 -0.235 0.000 1.976 103 L HA 0.007 4.317 4.340 -0.049 0.000 0.209 103 L C 2.381 179.129 176.870 -0.204 0.000 1.071 103 L CA 1.875 56.608 54.840 -0.178 0.000 0.746 103 L CB -1.048 40.986 42.059 -0.043 0.000 0.890 103 L HN 0.097 nan 8.230 nan 0.000 0.432 104 E N 0.206 120.285 120.200 -0.201 0.000 2.118 104 E HA -0.175 4.145 4.350 -0.049 0.000 0.195 104 E C 2.195 178.734 176.600 -0.101 0.000 0.992 104 E CA 1.466 57.812 56.400 -0.090 0.000 0.804 104 E CB -0.680 28.968 29.700 -0.087 0.000 0.741 104 E HN 0.630 nan 8.360 nan 0.000 0.458 105 A N 1.081 123.725 122.820 -0.294 0.000 1.902 105 A HA -0.122 4.168 4.320 -0.049 0.000 0.217 105 A C 1.685 178.927 177.584 -0.570 0.000 1.181 105 A CA 1.292 53.158 52.037 -0.285 0.000 0.623 105 A CB -0.783 17.985 19.000 -0.388 0.000 0.818 105 A HN 0.347 nan 8.150 nan 0.000 0.443 109 A N 1.105 123.896 122.820 -0.048 0.000 1.883 109 A HA -0.230 4.061 4.320 -0.049 0.000 0.217 109 A C 2.036 179.579 177.584 -0.068 0.000 1.186 109 A CA 2.355 54.369 52.037 -0.039 0.000 0.624 109 A CB -0.352 18.646 19.000 -0.003 0.000 0.822 109 A HN 0.397 nan 8.150 nan 0.000 0.444 110 K N -0.163 120.138 120.400 -0.164 0.000 2.057 110 K HA -0.093 4.198 4.320 -0.049 0.000 0.207 110 K C 1.330 177.863 176.600 -0.112 0.000 1.049 110 K CA 1.126 57.243 56.287 -0.285 0.000 0.931 110 K CB -0.123 31.888 32.500 -0.815 0.000 0.714 110 K HN 0.627 nan 8.250 nan 0.000 0.440 114 I N -3.065 117.503 120.570 -0.003 0.000 3.170 114 I HA 0.883 5.023 4.170 -0.049 0.000 0.312 114 I C -0.619 175.489 176.117 -0.014 0.000 1.085 114 I CA -1.176 60.121 61.300 -0.004 0.000 0.999 114 I CB 2.136 40.138 38.000 0.004 0.000 1.233 114 I HN -0.155 nan 8.210 nan 0.000 0.467 115 T N 3.377 117.916 114.554 -0.024 0.000 2.771 115 T HA 0.624 4.944 4.350 -0.049 0.000 0.281 115 T C -0.314 174.370 174.700 -0.028 0.000 0.982 115 T CA -0.140 61.931 62.100 -0.049 0.000 0.978 115 T CB 0.838 69.638 68.868 -0.113 0.000 0.930 115 T HN 0.332 nan 8.240 nan 0.000 0.447 116 I N 4.080 124.659 120.570 0.014 0.000 2.406 116 I HA 0.478 4.619 4.170 -0.049 0.000 0.290 116 I C -0.424 175.705 176.117 0.019 0.000 0.999 116 I CA -0.705 60.619 61.300 0.040 0.000 1.124 116 I CB 1.508 39.556 38.000 0.080 0.000 1.289 116 I HN 0.450 nan 8.210 nan 0.000 0.441 117 I N 6.998 127.519 120.570 -0.082 0.000 2.404 117 I HA 0.435 4.575 4.170 -0.049 0.000 0.293 117 I C -0.445 175.533 176.117 -0.231 0.000 0.992 117 I CA -0.552 60.585 61.300 -0.272 0.000 1.149 117 I CB 1.754 39.501 38.000 -0.422 0.000 1.315 117 I HN 0.363 nan 8.210 nan 0.000 0.446 118 I N 5.224 125.674 120.570 -0.200 0.000 2.330 118 I HA 0.233 4.373 4.170 -0.049 0.000 0.289 118 I C -1.024 175.017 176.117 -0.127 0.000 1.001 118 I CA -0.360 60.928 61.300 -0.021 0.000 1.193 118 I CB 0.860 38.978 38.000 0.196 0.000 1.345 118 I HN 0.471 nan 8.210 nan 0.000 0.461 119 W N 4.927 126.316 121.300 0.149 0.000 2.361 119 W HA 0.426 5.051 4.660 -0.058 0.000 0.309 119 W C 0.533 177.116 176.519 0.106 0.000 1.122 119 W CA -0.518 56.886 57.345 0.099 0.000 1.208 119 W CB 1.569 31.039 29.460 0.015 0.000 1.246 119 W HN 0.266 nan 8.180 nan 0.000 0.490 120 T N 3.735 118.481 114.554 0.319 0.000 2.807 120 T HA 0.550 4.871 4.350 -0.049 0.000 0.279 120 T C -0.801 173.978 174.700 0.132 0.000 0.993 120 T CA -0.624 61.624 62.100 0.247 0.000 0.970 120 T CB 0.433 69.468 68.868 0.279 0.000 0.950 120 T HN 0.317 nan 8.240 nan 0.000 0.441 121 V N 2.749 122.697 119.914 0.056 0.000 2.667 121 V HA 0.983 5.073 4.120 -0.049 0.000 0.308 121 V C 0.497 176.578 176.094 -0.022 0.000 1.048 121 V CA -1.213 61.079 62.300 -0.012 0.000 0.928 121 V CB 0.911 32.705 31.823 -0.048 0.000 1.004 121 V HN 1.068 nan 8.190 nan 0.000 0.444 122 A N 3.203 126.006 122.820 -0.028 0.000 2.366 122 A HA 0.669 4.959 4.320 -0.049 0.000 0.250 122 A C 1.763 179.325 177.584 -0.036 0.000 1.099 122 A CA 0.260 52.282 52.037 -0.024 0.000 0.794 122 A CB -0.054 18.933 19.000 -0.021 0.000 1.056 122 A HN 2.165 nan 8.150 nan 0.000 0.499 123 A N 0.202 123.004 122.820 -0.031 0.000 2.084 123 A HA -0.099 4.191 4.320 -0.049 0.000 0.221 123 A C 2.187 179.751 177.584 -0.034 0.000 1.161 123 A CA 2.385 54.401 52.037 -0.034 0.000 0.653 123 A CB -1.087 17.898 19.000 -0.026 0.000 0.802 123 A HN 1.683 nan 8.150 nan 0.000 0.457 124 S N -1.627 114.054 115.700 -0.031 0.000 2.555 124 S HA 0.020 4.461 4.470 -0.049 0.000 0.230 124 S C 0.608 175.185 174.600 -0.038 0.000 0.978 124 S CA 0.947 59.128 58.200 -0.031 0.000 0.934 124 S CB -0.218 62.965 63.200 -0.028 0.000 0.766 124 S HN 0.531 nan 8.310 nan 0.000 0.533 125 D N 0.578 120.951 120.400 -0.046 0.000 2.495 125 D HA -0.186 4.424 4.640 -0.049 0.000 0.175 125 D C 0.152 176.407 176.300 -0.075 0.000 1.040 125 D CA 1.904 55.872 54.000 -0.053 0.000 1.049 125 D CB -1.645 39.130 40.800 -0.042 0.000 1.105 125 D HN 0.946 nan 8.370 nan 0.000 0.457 126 E N 1.286 121.439 120.200 -0.079 0.000 2.383 126 E HA 0.345 4.665 4.350 -0.049 0.000 0.264 126 E C 0.238 176.735 176.600 -0.171 0.000 1.050 126 E CA -0.642 55.681 56.400 -0.128 0.000 0.896 126 E CB 1.253 30.898 29.700 -0.093 0.000 0.982 126 E HN -0.022 nan 8.360 nan 0.000 0.424 127 V N 2.871 122.578 119.914 -0.345 0.000 2.763 127 V HA -0.100 3.990 4.120 -0.049 0.000 0.306 127 V C 1.195 177.193 176.094 -0.160 0.000 1.059 127 V CA 1.100 63.192 62.300 -0.347 0.000 1.138 127 V CB 0.469 31.757 31.823 -0.891 0.000 0.940 127 V HN 1.004 nan 8.190 nan 0.000 0.489 128 E N 3.102 123.283 120.200 -0.031 0.000 2.603 128 E HA 0.578 4.898 4.350 -0.049 0.000 0.224 128 E C 0.204 176.847 176.600 0.073 0.000 0.896 128 E CA 0.317 56.728 56.400 0.017 0.000 1.224 128 E CB 1.026 30.735 29.700 0.015 0.000 1.206 128 E HN 0.698 nan 8.360 nan 0.000 0.576 129 A N 0.394 123.293 122.820 0.131 0.000 2.609 129 A HA 0.779 5.069 4.320 -0.049 0.000 0.291 129 A C -0.749 176.993 177.584 0.263 0.000 1.096 129 A CA -0.381 51.750 52.037 0.156 0.000 0.684 129 A CB 1.729 20.784 19.000 0.091 0.000 1.282 129 A HN 0.210 nan 8.150 nan 0.000 0.412 130 G N -0.152 108.723 108.800 0.125 0.000 2.620 130 G HA2 0.633 4.563 3.960 -0.049 0.000 0.301 130 G HA3 0.633 4.563 3.960 -0.049 0.000 0.301 130 G C -1.143 173.752 174.900 -0.008 0.000 1.347 130 G CA -0.489 44.544 45.100 -0.112 0.000 0.971 130 G HN 0.711 nan 8.290 nan 0.000 0.488 131 I N 0.685 121.176 120.570 -0.132 0.000 2.465 131 I HA 0.473 4.613 4.170 -0.049 0.000 0.291 131 I C -0.405 175.421 176.117 -0.485 0.000 1.014 131 I CA -0.913 60.256 61.300 -0.219 0.000 1.093 131 I CB 2.503 40.329 38.000 -0.289 0.000 1.267 131 I HN 0.358 nan 8.210 nan 0.000 0.431 132 K N 5.648 125.673 120.400 -0.625 0.000 2.292 132 K HA 0.578 4.868 4.320 -0.049 0.000 0.257 132 K C -1.750 174.425 176.600 -0.709 0.000 0.940 132 K CA -0.428 55.402 56.287 -0.762 0.000 0.811 132 K CB 1.340 33.091 32.500 -1.249 0.000 1.120 132 K HN 0.343 nan 8.250 nan 0.000 0.428 133 F N 3.093 122.939 119.950 -0.173 0.000 2.347 133 F HA 0.552 5.048 4.527 -0.052 0.000 0.366 133 F C 0.717 176.451 175.800 -0.110 0.000 1.107 133 F CA -0.021 57.921 58.000 -0.097 0.000 1.058 133 F CB 1.734 40.682 39.000 -0.086 0.000 1.236 133 F HN 0.802 nan 8.300 nan 0.000 0.456 134 G N 2.884 111.729 108.800 0.075 0.000 2.555 134 G HA2 -0.128 3.802 3.960 -0.049 0.000 0.686 134 G HA3 -0.128 3.802 3.960 -0.049 0.000 0.686 134 G C -0.463 174.375 174.900 -0.103 0.000 1.275 134 G CA -0.878 44.223 45.100 0.002 0.000 0.871 134 G HN 0.404 nan 8.290 nan 0.000 0.603 135 D N 0.009 120.345 120.400 -0.106 0.000 2.350 135 D HA 0.269 4.879 4.640 -0.049 0.000 0.213 135 D C 1.739 177.879 176.300 -0.266 0.000 1.031 135 D CA 1.023 54.905 54.000 -0.197 0.000 0.861 135 D CB 0.047 40.822 40.800 -0.042 0.000 0.926 135 D HN 0.782 nan 8.370 nan 0.000 0.520 136 G N 0.971 109.642 108.800 -0.215 0.000 2.667 136 G HA2 0.262 4.193 3.960 -0.049 0.000 0.250 136 G HA3 0.262 4.193 3.960 -0.049 0.000 0.250 136 G C 0.192 174.957 174.900 -0.225 0.000 1.212 136 G CA -0.387 44.618 45.100 -0.159 0.000 0.874 136 G HN 0.051 nan 8.290 nan 0.000 0.561 137 D N -1.553 118.791 120.400 -0.094 0.000 2.506 137 D HA 0.115 4.725 4.640 -0.049 0.000 0.272 137 D C 1.429 177.725 176.300 -0.008 0.000 1.214 137 D CA -0.587 53.380 54.000 -0.054 0.000 1.067 137 D CB 0.813 41.676 40.800 0.104 0.000 1.117 137 D HN 0.220 nan 8.370 nan 0.000 0.578 138 V N -0.640 119.284 119.914 0.016 0.000 2.594 138 V HA -0.149 3.942 4.120 -0.049 0.000 0.253 138 V C 1.620 177.690 176.094 -0.039 0.000 1.069 138 V CA 1.383 63.694 62.300 0.017 0.000 1.082 138 V CB -0.871 30.967 31.823 0.025 0.000 0.680 138 V HN 0.492 nan 8.190 nan 0.000 0.469 139 F N 0.029 120.045 119.950 0.111 0.000 2.502 139 F HA 0.008 4.508 4.527 -0.045 0.000 0.298 139 F C 2.396 178.247 175.800 0.085 0.000 1.111 139 F CA 1.521 59.578 58.000 0.095 0.000 1.445 139 F CB -0.626 38.409 39.000 0.059 0.000 1.081 139 F HN 0.100 nan 8.300 nan 0.000 0.558 140 T N -1.005 113.676 114.554 0.212 0.000 3.023 140 T HA 0.376 4.696 4.350 -0.049 0.000 0.249 140 T C 1.024 175.779 174.700 0.091 0.000 1.050 140 T CA 0.357 62.534 62.100 0.129 0.000 1.088 140 T CB -0.135 68.782 68.868 0.081 0.000 0.946 140 T HN 0.106 nan 8.240 nan 0.000 0.480 141 A N 1.034 123.905 122.820 0.085 0.000 2.304 141 A HA 0.567 4.857 4.320 -0.049 0.000 0.271 141 A C -0.044 177.594 177.584 0.089 0.000 1.091 141 A CA -0.343 51.727 52.037 0.055 0.000 0.812 141 A CB 0.421 19.427 19.000 0.011 0.000 1.056 141 A HN 0.179 nan 8.150 nan 0.000 0.489 142 V N 3.603 123.547 119.914 0.051 0.000 2.387 142 V HA 0.081 4.172 4.120 -0.049 0.000 0.260 142 V C 0.047 176.171 176.094 0.050 0.000 1.054 142 V CA -0.299 62.028 62.300 0.045 0.000 0.967 142 V CB -0.289 31.533 31.823 -0.002 0.000 1.036 142 V HN 0.771 nan 8.190 nan 0.000 0.481 143 N N 5.166 123.931 118.700 0.108 0.000 2.426 143 N HA 0.507 5.217 4.740 -0.049 0.000 0.275 143 N C -0.982 174.581 175.510 0.089 0.000 1.019 143 N CA -0.567 52.566 53.050 0.139 0.000 0.941 143 N CB 2.287 40.916 38.487 0.238 0.000 1.123 143 N HN 0.292 nan 8.380 nan 0.000 0.486 144 L N 1.988 123.277 121.223 0.110 0.000 2.341 144 L HA 0.530 4.841 4.340 -0.049 0.000 0.267 144 L C -0.462 176.569 176.870 0.268 0.000 1.009 144 L CA -0.891 54.039 54.840 0.150 0.000 0.819 144 L CB 1.548 43.681 42.059 0.124 0.000 1.323 144 L HN 0.372 nan 8.230 nan 0.000 0.425 145 L N 2.463 123.847 121.223 0.269 0.000 2.313 145 L HA 0.438 4.748 4.340 -0.049 0.000 0.283 145 L C -0.724 176.309 176.870 0.271 0.000 1.013 145 L CA -0.025 54.964 54.840 0.249 0.000 0.816 145 L CB 0.879 43.015 42.059 0.129 0.000 1.236 145 L HN 0.605 nan 8.230 nan 0.000 0.419 146 H N 4.312 123.435 119.070 0.089 0.000 2.638 146 H HA 0.616 5.156 4.556 -0.027 0.000 0.303 146 H C -1.254 174.008 175.328 -0.111 0.000 1.034 146 H CA -0.175 55.772 56.048 -0.168 0.000 1.225 146 H CB 1.124 30.804 29.762 -0.138 0.000 1.394 146 H HN 0.791 nan 8.280 nan 0.000 0.477 147 S N 2.054 117.503 115.700 -0.417 0.000 2.632 147 S HA 0.482 4.922 4.470 -0.049 0.000 0.289 147 S C 0.913 175.305 174.600 -0.347 0.000 1.115 147 S CA -0.326 57.701 58.200 -0.288 0.000 0.889 147 S CB 1.671 64.796 63.200 -0.125 0.000 1.116 147 S HN 0.798 nan 8.310 nan 0.000 0.486 148 G N 0.768 109.429 108.800 -0.231 0.000 2.225 148 G HA2 -0.362 3.569 3.960 -0.049 0.000 0.272 148 G HA3 -0.362 3.569 3.960 -0.049 0.000 0.272 148 G C 0.525 175.296 174.900 -0.216 0.000 0.996 148 G CA 0.834 45.826 45.100 -0.179 0.000 0.710 148 G HN 1.164 nan 8.290 nan 0.000 0.522 149 Q N -2.799 116.765 119.800 -0.394 0.000 2.406 149 Q HA -0.314 3.996 4.340 -0.049 0.000 0.236 149 Q C 1.456 177.292 176.000 -0.272 0.000 0.799 149 Q CA 2.255 57.845 55.803 -0.356 0.000 1.286 149 Q CB -2.120 26.605 28.738 -0.022 0.000 1.615 149 Q HN 1.487 nan 8.270 nan 0.000 0.621 150 T N -5.540 108.777 114.554 -0.395 0.000 3.186 150 T HA 0.224 4.545 4.350 -0.049 0.000 0.292 150 T C -0.371 174.033 174.700 -0.494 0.000 0.915 150 T CA 0.150 62.103 62.100 -0.245 0.000 0.902 150 T CB 0.330 69.173 68.868 -0.041 0.000 1.192 150 T HN 0.375 nan 8.240 nan 0.000 0.563 151 H N -0.306 118.399 119.070 -0.608 0.000 2.806 151 H HA 0.649 5.176 4.556 -0.048 0.000 0.367 151 H C -1.913 173.100 175.328 -0.526 0.000 1.136 151 H CA -0.978 54.772 56.048 -0.496 0.000 1.178 151 H CB 1.342 30.913 29.762 -0.318 0.000 1.718 151 H HN 0.088 nan 8.280 nan 0.000 0.540 152 F N 2.505 122.189 119.950 -0.444 0.000 2.469 152 F HA 0.376 4.884 4.527 -0.031 0.000 0.332 152 F C -0.061 175.602 175.800 -0.229 0.000 1.103 152 F CA -0.425 57.467 58.000 -0.180 0.000 0.979 152 F CB 1.542 40.490 39.000 -0.087 0.000 1.137 152 F HN 0.481 nan 8.300 nan 0.000 0.463 153 D N 0.702 121.215 120.400 0.187 0.000 2.493 153 D HA 0.641 5.252 4.640 -0.049 0.000 0.239 153 D C -0.880 175.489 176.300 0.115 0.000 1.049 153 D CA -0.538 53.546 54.000 0.139 0.000 1.008 153 D CB 2.373 43.273 40.800 0.168 0.000 1.398 153 D HN 0.552 nan 8.370 nan 0.000 0.513 154 A N 0.608 123.474 122.820 0.077 0.000 2.293 154 A HA 0.726 5.017 4.320 -0.049 0.000 0.302 154 A C -0.675 176.956 177.584 0.077 0.000 1.119 154 A CA -0.380 51.692 52.037 0.059 0.000 0.823 154 A CB 0.506 19.532 19.000 0.044 0.000 1.097 154 A HN 0.454 nan 8.150 nan 0.000 0.491 155 L N 1.386 122.656 121.223 0.077 0.000 2.386 155 L HA 0.581 4.892 4.340 -0.049 0.000 0.271 155 L C -0.023 176.987 176.870 0.233 0.000 0.993 155 L CA -0.420 54.484 54.840 0.107 0.000 0.819 155 L CB 2.151 44.125 42.059 -0.142 0.000 1.294 155 L HN 0.758 nan 8.230 nan 0.000 0.414 156 R N 2.929 123.622 120.500 0.323 0.000 2.534 156 R HA 0.570 4.880 4.340 -0.049 0.000 0.301 156 R C -0.674 175.876 176.300 0.417 0.000 0.961 156 R CA -0.900 55.395 56.100 0.325 0.000 0.871 156 R CB 2.289 32.711 30.300 0.203 0.000 1.170 156 R HN 0.523 nan 8.270 nan 0.000 0.446 157 I N 4.567 125.355 120.570 0.364 0.000 2.752 157 I HA -0.105 4.036 4.170 -0.049 0.000 0.289 157 I C 0.791 177.010 176.117 0.170 0.000 1.197 157 I CA 0.382 61.785 61.300 0.171 0.000 1.432 157 I CB 0.129 38.227 38.000 0.164 0.000 1.359 157 I HN 0.414 nan 8.210 nan 0.000 0.571 158 L N 8.725 130.045 121.223 0.161 0.000 2.514 158 L HA -0.009 4.302 4.340 -0.049 0.000 0.280 158 L C -1.118 175.792 176.870 0.066 0.000 1.223 158 L CA -1.034 53.882 54.840 0.125 0.000 0.864 158 L CB -0.055 42.073 42.059 0.115 0.000 1.118 158 L HN 0.424 nan 8.230 nan 0.000 0.494 159 P HA -0.255 nan 4.420 nan 0.000 0.216 159 P C 1.331 178.574 177.300 -0.095 0.000 1.154 159 P CA 1.170 64.258 63.100 -0.020 0.000 0.865 159 P CB -0.026 31.657 31.700 -0.029 0.000 0.789 160 Q N -0.993 118.651 119.800 -0.261 0.000 2.226 160 Q HA -0.145 4.166 4.340 -0.049 0.000 0.204 160 Q C 1.246 177.002 176.000 -0.407 0.000 0.975 160 Q CA 1.689 57.242 55.803 -0.417 0.000 0.866 160 Q CB -1.152 27.224 28.738 -0.604 0.000 0.915 160 Q HN 0.282 nan 8.270 nan 0.000 0.440 161 F N 1.349 121.337 119.950 0.063 0.000 2.765 161 F HA 0.327 4.824 4.527 -0.050 0.000 0.302 161 F C 0.219 176.116 175.800 0.163 0.000 1.111 161 F CA -0.110 57.970 58.000 0.134 0.000 1.359 161 F CB 0.025 39.126 39.000 0.167 0.000 1.097 161 F HN 0.027 nan 8.300 nan 0.000 0.577 162 E N 0.000 120.312 120.200 0.187 0.000 2.725 162 E HA 0.000 4.321 4.350 -0.049 0.000 0.291 162 E CA 0.000 56.471 56.400 0.118 0.000 0.976 162 E CB 0.000 29.725 29.700 0.041 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440