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 3bos_1_A DATA FIRST_RESID 12 DATA SEQUENCE LQLSLPVHLP DDETFTSYYP AAGNDELIGA LKSAASGDGV QAIYLWGPVK DATA SEQUENCE SGRTHLIHAA CARANELERR SFYIPLGIHA SISTALLEGL EQFDLICIDD DATA SEQUENCE VDAVAGHPLW EEAIFDLYNR VAEQKRGSLI VSASASPXEA GFVLPDLVSR DATA SEQUENCE XHWGLTYQLQ PXXDDEKLAA LQRRAAXRGL QLPEDVGRFL LNRXARDLRT DATA SEQUENCE LFDVLDRLDK ASXVHQRKLT IPFVKEXLRL 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.883 176.870 0.021 0.000 1.165 12 L CA 0.000 54.851 54.840 0.018 0.000 0.813 12 L CB 0.000 42.071 42.059 0.019 0.000 0.961 13 Q N 1.137 120.951 119.800 0.023 0.000 2.296 13 Q HA 0.637 4.977 4.340 0.000 0.000 0.262 13 Q C 0.080 176.099 176.000 0.032 0.000 0.981 13 Q CA -0.164 55.655 55.803 0.026 0.000 0.905 13 Q CB 0.990 29.743 28.738 0.025 0.000 1.186 13 Q HN 0.805 nan 8.270 nan 0.000 0.399 14 L N 2.204 123.448 121.223 0.036 0.000 2.515 14 L HA 0.195 4.535 4.340 0.000 0.000 0.223 14 L C 0.469 177.372 176.870 0.055 0.000 1.079 14 L CA 0.107 54.974 54.840 0.044 0.000 0.857 14 L CB 0.415 42.500 42.059 0.042 0.000 1.050 14 L HN 0.688 nan 8.230 nan 0.000 0.476 15 S N -0.849 114.883 115.700 0.053 0.000 2.615 15 S HA 0.585 5.055 4.470 0.000 0.000 0.269 15 S C -1.404 173.227 174.600 0.050 0.000 1.161 15 S CA -0.797 57.441 58.200 0.062 0.000 0.817 15 S CB 2.314 65.557 63.200 0.072 0.000 1.131 15 S HN -0.050 nan 8.310 nan 0.000 0.467 16 L N 1.674 122.929 121.223 0.053 0.000 2.356 16 L HA 0.737 5.077 4.340 0.000 0.000 0.277 16 L C -2.693 174.202 176.870 0.040 0.000 0.996 16 L CA -1.568 53.297 54.840 0.042 0.000 0.822 16 L CB 1.032 43.117 42.059 0.042 0.000 1.256 16 L HN 0.651 nan 8.230 nan 0.000 0.413 17 P HA 0.330 nan 4.420 nan 0.000 0.271 17 P C -1.181 176.137 177.300 0.030 0.000 1.220 17 P CA -0.208 62.908 63.100 0.026 0.000 0.768 17 P CB 0.853 32.560 31.700 0.012 0.000 0.848 18 V N 0.392 120.326 119.914 0.033 0.000 3.074 18 V HA 0.824 4.944 4.120 0.000 0.000 0.314 18 V C -0.721 175.415 176.094 0.069 0.000 1.117 18 V CA -0.735 61.593 62.300 0.046 0.000 1.014 18 V CB 2.334 34.167 31.823 0.017 0.000 1.057 18 V HN 0.826 nan 8.190 nan 0.000 0.438 19 H N 2.268 121.262 119.070 -0.126 0.000 3.016 19 H HA 0.672 5.228 4.556 0.000 0.000 0.362 19 H C -2.210 172.939 175.328 -0.298 0.000 1.233 19 H CA -1.357 54.589 56.048 -0.170 0.000 1.124 19 H CB 1.996 31.680 29.762 -0.130 0.000 1.850 19 H HN 0.805 nan 8.280 nan 0.000 0.549 20 L N 3.885 124.710 121.223 -0.663 0.000 2.255 20 L HA 0.419 4.759 4.340 0.000 0.000 0.289 20 L C -2.488 173.855 176.870 -0.878 0.000 1.046 20 L CA -1.727 52.613 54.840 -0.832 0.000 0.816 20 L CB 0.712 42.480 42.059 -0.485 0.000 1.197 20 L HN 0.477 nan 8.230 nan 0.000 0.427 21 P HA 0.096 nan 4.420 nan 0.000 0.263 21 P C -0.249 176.834 177.300 -0.362 0.000 1.195 21 P CA -0.003 62.755 63.100 -0.570 0.000 0.762 21 P CB 0.491 31.931 31.700 -0.433 0.000 0.799 22 D N 1.549 121.826 120.400 -0.205 0.000 2.347 22 D HA -0.153 4.487 4.640 0.000 0.000 0.215 22 D C 0.550 176.760 176.300 -0.150 0.000 0.976 22 D CA 0.779 54.683 54.000 -0.160 0.000 0.884 22 D CB -0.515 40.231 40.800 -0.090 0.000 0.915 22 D HN 0.323 nan 8.370 nan 0.000 0.526 23 D N 0.030 120.336 120.400 -0.156 0.000 2.342 23 D HA -0.023 4.617 4.640 0.000 0.000 0.221 23 D C -0.333 175.833 176.300 -0.223 0.000 1.101 23 D CA -0.226 53.685 54.000 -0.149 0.000 0.837 23 D CB -0.597 40.132 40.800 -0.118 0.000 0.938 23 D HN 0.254 nan 8.370 nan 0.000 0.508 24 E N 0.862 120.862 120.200 -0.335 0.000 2.103 24 E HA 0.284 4.634 4.350 0.000 0.000 0.254 24 E C -0.271 176.073 176.600 -0.427 0.000 0.940 24 E CA -0.326 55.691 56.400 -0.639 0.000 0.771 24 E CB 0.932 30.210 29.700 -0.704 0.000 1.153 24 E HN 0.284 nan 8.360 nan 0.000 0.428 25 T N -2.168 112.278 114.554 -0.180 0.000 2.907 25 T HA 0.324 4.674 4.350 0.000 0.000 0.290 25 T C 0.635 175.347 174.700 0.020 0.000 1.066 25 T CA -0.736 61.273 62.100 -0.153 0.000 1.012 25 T CB 0.550 69.376 68.868 -0.069 0.000 1.184 25 T HN 0.069 nan 8.240 nan 0.000 0.522 26 F N 0.675 120.678 119.950 0.089 0.000 2.216 26 F HA 0.020 4.547 4.527 0.000 0.000 0.300 26 F C 2.931 178.781 175.800 0.083 0.000 1.085 26 F CA 1.333 59.361 58.000 0.047 0.000 1.326 26 F CB -1.369 37.620 39.000 -0.018 0.000 1.027 26 F HN 0.611 nan 8.300 nan 0.000 0.497 27 T N -0.818 113.873 114.554 0.228 0.000 2.777 27 T HA -0.163 4.187 4.350 0.000 0.000 0.266 27 T C 2.257 177.038 174.700 0.134 0.000 1.040 27 T CA 1.672 63.859 62.100 0.144 0.000 1.141 27 T CB -0.505 68.417 68.868 0.090 0.000 0.868 27 T HN 0.398 nan 8.240 nan 0.000 0.444 28 S N 0.095 115.891 115.700 0.159 0.000 2.461 28 S HA 0.015 4.485 4.470 0.000 0.000 0.228 28 S C 0.726 175.437 174.600 0.185 0.000 1.005 28 S CA -0.295 57.985 58.200 0.134 0.000 0.942 28 S CB -0.768 62.484 63.200 0.087 0.000 0.776 28 S HN 0.462 nan 8.310 nan 0.000 0.514 29 Y N 2.712 123.040 120.300 0.046 0.000 2.810 29 Y HA 0.154 4.704 4.550 0.000 0.000 0.332 29 Y C 0.147 176.025 175.900 -0.037 0.000 1.243 29 Y CA -1.063 56.902 58.100 -0.226 0.000 1.537 29 Y CB -0.097 38.196 38.460 -0.280 0.000 1.265 29 Y HN 0.334 nan 8.280 nan 0.000 0.572 30 Y N 9.613 129.625 120.300 -0.481 0.000 2.496 30 Y HA 0.209 4.759 4.550 0.000 0.000 0.334 30 Y C -1.493 174.238 175.900 -0.282 0.000 1.080 30 Y CA -2.483 55.439 58.100 -0.297 0.000 1.355 30 Y CB 0.751 39.063 38.460 -0.248 0.000 1.193 30 Y HN 0.582 nan 8.280 nan 0.000 0.523 31 P HA 0.036 nan 4.420 nan 0.000 0.218 31 P C -0.678 176.413 177.300 -0.347 0.000 1.149 31 P CA 1.702 64.594 63.100 -0.348 0.000 0.817 31 P CB 0.335 31.849 31.700 -0.310 0.000 0.785 32 A N -2.686 119.772 122.820 -0.602 0.000 0.000 32 A HA 0.735 5.055 4.320 0.000 0.000 0.000 32 A C -1.721 nan 177.584 nan 0.000 0.000 32 A CA -0.046 nan 52.037 nan 0.000 0.000 32 A CB 0.384 nan 19.000 nan 0.000 0.000 32 A HN 0.229 nan 8.150 nan 0.000 0.000 33 A N -2.263 nan 122.820 nan 0.000 0.000 33 A HA 0.780 5.100 4.320 0.000 0.000 0.000 33 A C 0.832 178.405 177.584 -0.019 0.000 0.000 33 A CA 0.964 nan 52.037 nan 0.000 0.000 33 A CB -0.531 nan 19.000 nan 0.000 0.000 33 A HN 2.884 nan 8.150 nan 0.000 0.000 34 G N -0.497 108.296 108.800 -0.012 0.000 2.143 34 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 34 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 34 G C 0.093 174.995 174.900 0.003 0.000 0.991 34 G CA 0.785 45.885 45.100 -0.000 0.000 0.689 34 G HN 1.036 nan 8.290 nan 0.000 0.522 35 N N -0.419 118.279 118.700 -0.003 0.000 2.160 35 N HA 0.234 4.974 4.740 0.000 0.000 0.226 35 N C 1.575 177.039 175.510 -0.077 0.000 1.256 35 N CA 1.234 54.275 53.050 -0.016 0.000 0.890 35 N CB 0.091 38.626 38.487 0.080 0.000 1.116 35 N HN 0.593 nan 8.380 nan 0.000 0.517 36 D N 1.438 121.799 120.400 -0.066 0.000 2.088 36 D HA -0.203 4.437 4.640 0.000 0.000 0.191 36 D C 1.572 177.785 176.300 -0.145 0.000 0.992 36 D CA 1.585 55.531 54.000 -0.090 0.000 0.831 36 D CB -0.529 40.236 40.800 -0.059 0.000 0.973 36 D HN 0.443 nan 8.370 nan 0.000 0.447 37 E N -0.621 119.508 120.200 -0.119 0.000 2.097 37 E HA -0.187 4.163 4.350 0.000 0.000 0.196 37 E C 2.199 178.577 176.600 -0.371 0.000 1.000 37 E CA 1.356 57.676 56.400 -0.133 0.000 0.804 37 E CB -0.197 29.516 29.700 0.021 0.000 0.740 37 E HN 0.423 nan 8.360 nan 0.000 0.454 38 L N 0.987 121.842 121.223 -0.614 0.000 2.013 38 L HA -0.232 4.108 4.340 0.000 0.000 0.212 38 L C 2.141 178.677 176.870 -0.558 0.000 1.073 38 L CA 1.753 56.007 54.840 -0.978 0.000 0.753 38 L CB -0.527 41.142 42.059 -0.650 0.000 0.890 38 L HN 0.261 nan 8.230 nan 0.000 0.432 39 I N -0.011 120.319 120.570 -0.401 0.000 2.252 39 I HA -0.158 4.012 4.170 0.000 0.000 0.245 39 I C 2.612 178.420 176.117 -0.514 0.000 1.102 39 I CA 1.405 62.436 61.300 -0.449 0.000 1.385 39 I CB -2.275 35.518 38.000 -0.345 0.000 1.064 39 I HN 0.433 nan 8.210 nan 0.000 0.414 40 G N 0.687 109.276 108.800 -0.351 0.000 2.422 40 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 40 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 40 G C 1.873 176.638 174.900 -0.225 0.000 1.146 40 G CA 1.003 45.941 45.100 -0.270 0.000 0.769 40 G HN 0.485 nan 8.290 nan 0.000 0.547 41 A N 0.648 123.341 122.820 -0.211 0.000 1.877 41 A HA 0.077 4.397 4.320 0.000 0.000 0.216 41 A C 2.449 179.978 177.584 -0.092 0.000 1.186 41 A CA 1.351 53.331 52.037 -0.096 0.000 0.620 41 A CB -0.438 18.559 19.000 -0.005 0.000 0.822 41 A HN 0.353 nan 8.150 nan 0.000 0.443 42 L N -0.769 120.353 121.223 -0.169 0.000 2.046 42 L HA -0.213 4.127 4.340 0.000 0.000 0.208 42 L C 2.600 179.408 176.870 -0.103 0.000 1.077 42 L CA 1.792 56.588 54.840 -0.074 0.000 0.747 42 L CB -0.487 41.577 42.059 0.008 0.000 0.896 42 L HN 0.343 nan 8.230 nan 0.000 0.432 43 K N -0.339 119.824 120.400 -0.395 0.000 2.032 43 K HA -0.151 4.169 4.320 0.000 0.000 0.209 43 K C 2.338 178.885 176.600 -0.089 0.000 1.048 43 K CA 1.719 57.831 56.287 -0.291 0.000 0.927 43 K CB -0.216 32.025 32.500 -0.432 0.000 0.712 43 K HN 0.129 nan 8.250 nan 0.000 0.441 44 S N 0.702 116.347 115.700 -0.091 0.000 2.356 44 S HA -0.172 4.298 4.470 0.000 0.000 0.223 44 S C 2.111 176.715 174.600 0.008 0.000 1.032 44 S CA 1.268 59.449 58.200 -0.032 0.000 1.005 44 S CB -0.285 62.899 63.200 -0.027 0.000 0.867 44 S HN 0.456 nan 8.310 nan 0.000 0.449 45 A N 1.644 124.476 122.820 0.020 0.000 1.883 45 A HA 0.002 4.322 4.320 0.000 0.000 0.217 45 A C 2.368 179.990 177.584 0.063 0.000 1.186 45 A CA 1.895 53.962 52.037 0.050 0.000 0.624 45 A CB -1.202 17.838 19.000 0.066 0.000 0.822 45 A HN 0.541 nan 8.150 nan 0.000 0.444 46 A N -0.002 122.865 122.820 0.079 0.000 1.972 46 A HA -0.080 4.240 4.320 0.000 0.000 0.219 46 A C 2.398 180.029 177.584 0.079 0.000 1.169 46 A CA 2.313 54.411 52.037 0.102 0.000 0.635 46 A CB -0.761 18.336 19.000 0.163 0.000 0.810 46 A HN 1.093 nan 8.150 nan 0.000 0.446 47 S N -2.533 113.201 115.700 0.056 0.000 2.548 47 S HA 0.391 4.861 4.470 0.000 0.000 0.215 47 S C 1.364 175.986 174.600 0.037 0.000 0.976 47 S CA 1.098 59.324 58.200 0.043 0.000 0.908 47 S CB 0.003 63.219 63.200 0.027 0.000 0.781 47 S HN 1.909 nan 8.310 nan 0.000 0.519 48 G N 1.093 109.917 108.800 0.039 0.000 2.159 48 G HA2 -0.158 3.802 3.960 0.000 0.000 0.227 48 G HA3 -0.158 3.802 3.960 0.000 0.000 0.227 48 G C 0.055 174.972 174.900 0.027 0.000 0.986 48 G CA 0.232 45.353 45.100 0.035 0.000 0.651 48 G HN 0.546 nan 8.290 nan 0.000 0.523 49 D N 0.578 120.992 120.400 0.023 0.000 2.462 49 D HA 0.386 5.026 4.640 0.000 0.000 0.221 49 D C 1.270 177.581 176.300 0.018 0.000 1.173 49 D CA 0.803 54.813 54.000 0.016 0.000 0.831 49 D CB 0.747 41.551 40.800 0.008 0.000 1.001 49 D HN 0.592 nan 8.370 nan 0.000 0.499 50 G N 0.264 109.080 108.800 0.027 0.000 3.075 50 G HA2 0.532 4.492 3.960 0.000 0.000 0.253 50 G HA3 0.532 4.492 3.960 0.000 0.000 0.253 50 G C 0.045 174.973 174.900 0.046 0.000 1.353 50 G CA -0.513 44.607 45.100 0.034 0.000 1.051 50 G HN 0.018 nan 8.290 nan 0.000 0.553 51 V N -1.789 118.162 119.914 0.062 0.000 3.133 51 V HA 0.332 4.452 4.120 0.000 0.000 0.305 51 V C 1.124 177.264 176.094 0.076 0.000 1.084 51 V CA -0.030 62.313 62.300 0.072 0.000 1.089 51 V CB 1.208 33.085 31.823 0.090 0.000 1.073 51 V HN 0.634 nan 8.190 nan 0.000 0.477 52 Q N 1.703 121.552 119.800 0.082 0.000 2.245 52 Q HA 0.420 4.760 4.340 0.000 0.000 0.201 52 Q C 0.702 176.755 176.000 0.088 0.000 0.955 52 Q CA 1.419 57.270 55.803 0.079 0.000 0.870 52 Q CB 0.019 28.810 28.738 0.088 0.000 0.945 52 Q HN 1.115 nan 8.270 nan 0.000 0.461 53 A N 0.204 123.104 122.820 0.132 0.000 2.427 53 A HA 0.685 5.005 4.320 0.000 0.000 0.298 53 A C -1.239 176.461 177.584 0.193 0.000 1.036 53 A CA -0.606 51.534 52.037 0.171 0.000 0.701 53 A CB 1.187 20.387 19.000 0.334 0.000 1.250 53 A HN 0.163 nan 8.150 nan 0.000 0.412 54 I N 1.632 122.319 120.570 0.195 0.000 2.545 54 I HA 0.364 4.534 4.170 0.000 0.000 0.292 54 I C -1.435 174.861 176.117 0.299 0.000 1.040 54 I CA -0.666 60.781 61.300 0.244 0.000 1.068 54 I CB 2.256 40.393 38.000 0.229 0.000 1.251 54 I HN 0.747 nan 8.210 nan 0.000 0.424 55 Y N 6.809 127.227 120.300 0.197 0.000 2.326 55 Y HA 0.630 5.180 4.550 0.000 0.000 0.331 55 Y C -1.441 174.626 175.900 0.279 0.000 0.962 55 Y CA -0.677 57.555 58.100 0.220 0.000 1.167 55 Y CB 1.212 39.794 38.460 0.205 0.000 1.148 55 Y HN 0.352 nan 8.280 nan 0.000 0.463 56 L N 7.242 128.587 121.223 0.203 0.000 2.307 56 L HA 0.519 4.859 4.340 0.000 0.000 0.284 56 L C -0.858 176.149 176.870 0.228 0.000 1.023 56 L CA -0.680 54.294 54.840 0.224 0.000 0.810 56 L CB 1.001 43.129 42.059 0.114 0.000 1.231 56 L HN 0.691 nan 8.230 nan 0.000 0.423 57 W N 2.494 123.882 121.300 0.147 0.000 3.029 57 W HA 0.896 5.556 4.660 0.000 0.000 0.339 57 W C -0.546 176.048 176.519 0.124 0.000 1.198 57 W CA -1.067 56.350 57.345 0.120 0.000 1.148 57 W CB 1.584 31.185 29.460 0.234 0.000 1.451 57 W HN 0.667 nan 8.180 nan 0.000 0.564 58 G N 1.020 110.008 108.800 0.312 0.000 2.313 58 G HA2 0.438 4.398 3.960 0.000 0.000 0.296 58 G HA3 0.438 4.398 3.960 0.000 0.000 0.296 58 G C -3.420 171.599 174.900 0.197 0.000 1.356 58 G CA -1.003 44.160 45.100 0.105 0.000 0.833 58 G HN 0.306 nan 8.290 nan 0.000 0.552 59 P HA 0.416 nan 4.420 nan 0.000 0.276 59 P C 0.485 177.835 177.300 0.084 0.000 1.261 59 P CA -0.368 62.802 63.100 0.116 0.000 0.800 59 P CB 1.289 33.040 31.700 0.086 0.000 1.066 60 V N 2.346 122.302 119.914 0.069 0.000 2.788 60 V HA -0.086 4.034 4.120 0.000 0.000 0.307 60 V C 1.090 177.210 176.094 0.043 0.000 1.069 60 V CA 0.684 63.016 62.300 0.053 0.000 1.173 60 V CB -0.970 30.877 31.823 0.039 0.000 0.925 60 V HN 0.688 nan 8.190 nan 0.000 0.492 61 K N 2.396 122.823 120.400 0.046 0.000 3.407 61 K HA -0.190 4.130 4.320 0.000 0.000 0.312 61 K C 1.222 177.850 176.600 0.048 0.000 1.302 61 K CA 0.983 57.295 56.287 0.042 0.000 0.931 61 K CB -2.155 30.354 32.500 0.015 0.000 1.257 61 K HN 1.007 nan 8.250 nan 0.000 0.454 62 S N -0.579 115.158 115.700 0.063 0.000 2.496 62 S HA 0.179 4.649 4.470 0.000 0.000 0.224 62 S C 1.370 176.048 174.600 0.130 0.000 0.996 62 S CA 0.820 59.061 58.200 0.068 0.000 0.927 62 S CB 0.741 63.974 63.200 0.056 0.000 0.774 62 S HN 0.910 nan 8.310 nan 0.000 0.524 63 G N 1.212 110.110 108.800 0.164 0.000 2.148 63 G HA2 -0.184 3.777 3.960 0.000 0.000 0.157 63 G HA3 -0.184 3.777 3.960 0.000 0.000 0.157 63 G C 0.716 175.748 174.900 0.219 0.000 1.012 63 G CA 0.035 45.311 45.100 0.293 0.000 0.677 63 G HN 0.440 nan 8.290 nan 0.000 0.506 64 R N -0.095 120.479 120.500 0.123 0.000 2.080 64 R HA -0.041 4.299 4.340 0.000 0.000 0.236 64 R C 2.705 179.021 176.300 0.027 0.000 1.137 64 R CA 2.201 58.340 56.100 0.065 0.000 0.943 64 R CB -0.629 29.704 30.300 0.055 0.000 0.846 64 R HN 0.341 nan 8.270 nan 0.000 0.431 65 T N -0.299 114.259 114.554 0.007 0.000 2.708 65 T HA -0.208 4.142 4.350 0.000 0.000 0.266 65 T C 1.609 176.181 174.700 -0.213 0.000 1.037 65 T CA 1.725 63.737 62.100 -0.146 0.000 1.146 65 T CB -0.423 68.359 68.868 -0.144 0.000 0.865 65 T HN 0.474 nan 8.240 nan 0.000 0.435 66 H N 0.742 119.767 119.070 -0.075 0.000 2.265 66 H HA -0.065 4.491 4.556 0.000 0.000 0.293 66 H C 2.119 177.392 175.328 -0.091 0.000 1.089 66 H CA 1.585 57.640 56.048 0.011 0.000 1.244 66 H CB -0.286 29.590 29.762 0.190 0.000 1.355 66 H HN 0.217 nan 8.280 nan 0.000 0.485 67 L N 0.021 121.315 121.223 0.119 0.000 2.083 67 L HA -0.166 4.174 4.340 0.000 0.000 0.209 67 L C 2.582 179.422 176.870 -0.050 0.000 1.083 67 L CA 0.928 55.740 54.840 -0.046 0.000 0.752 67 L CB -0.278 41.695 42.059 -0.142 0.000 0.899 67 L HN 0.433 nan 8.230 nan 0.000 0.433 68 I N -0.781 119.764 120.570 -0.041 0.000 2.179 68 I HA -0.344 3.826 4.170 0.000 0.000 0.242 68 I C 2.453 178.545 176.117 -0.041 0.000 1.088 68 I CA 1.516 62.807 61.300 -0.015 0.000 1.357 68 I CB -0.452 37.569 38.000 0.035 0.000 1.051 68 I HN 0.320 nan 8.210 nan 0.000 0.409 69 H N 0.223 119.190 119.070 -0.171 0.000 2.352 69 H HA -0.181 4.375 4.556 0.000 0.000 0.299 69 H C 2.362 177.494 175.328 -0.326 0.000 1.097 69 H CA 1.056 56.923 56.048 -0.301 0.000 1.311 69 H CB -0.013 29.530 29.762 -0.364 0.000 1.377 69 H HN 0.398 nan 8.280 nan 0.000 0.504 70 A N 1.040 123.691 122.820 -0.283 0.000 1.933 70 A HA -0.142 4.178 4.320 0.000 0.000 0.218 70 A C 2.541 179.711 177.584 -0.690 0.000 1.175 70 A CA 1.388 53.027 52.037 -0.664 0.000 0.628 70 A CB -0.850 17.505 19.000 -1.075 0.000 0.814 70 A HN 0.486 nan 8.150 nan 0.000 0.444 71 A N -0.947 121.673 122.820 -0.332 0.000 1.898 71 A HA -0.157 4.163 4.320 0.000 0.000 0.216 71 A C 2.315 179.916 177.584 0.028 0.000 1.181 71 A CA 1.647 53.720 52.037 0.060 0.000 0.620 71 A CB -1.277 17.827 19.000 0.173 0.000 0.819 71 A HN 0.596 nan 8.150 nan 0.000 0.442 72 C N -0.966 118.323 119.300 -0.018 0.000 2.429 72 C HA 0.033 4.493 4.460 0.000 0.000 0.277 72 C C 3.325 178.291 174.990 -0.041 0.000 1.262 72 C CA 0.778 59.790 59.018 -0.011 0.000 1.733 72 C CB -1.388 26.333 27.740 -0.033 0.000 2.010 72 C HN 0.704 nan 8.230 nan 0.000 0.483 73 A N 0.640 123.396 122.820 -0.107 0.000 1.908 73 A HA -0.241 4.079 4.320 0.000 0.000 0.218 73 A C 2.146 179.705 177.584 -0.042 0.000 1.181 73 A CA 2.303 54.275 52.037 -0.108 0.000 0.627 73 A CB -0.535 18.359 19.000 -0.177 0.000 0.818 73 A HN 0.517 nan 8.150 nan 0.000 0.445 74 R N 0.108 120.605 120.500 -0.006 0.000 2.066 74 R HA 0.032 4.372 4.340 0.000 0.000 0.232 74 R C 2.196 178.541 176.300 0.076 0.000 1.131 74 R CA 1.924 58.076 56.100 0.088 0.000 0.955 74 R CB -1.067 29.389 30.300 0.260 0.000 0.851 74 R HN 0.384 nan 8.270 nan 0.000 0.432 75 A N 0.861 123.726 122.820 0.075 0.000 1.883 75 A HA -0.195 4.125 4.320 0.000 0.000 0.217 75 A C 1.852 179.471 177.584 0.058 0.000 1.186 75 A CA 1.891 53.972 52.037 0.074 0.000 0.624 75 A CB -0.743 18.309 19.000 0.086 0.000 0.822 75 A HN 0.468 nan 8.150 nan 0.000 0.444 76 N N 0.048 118.773 118.700 0.041 0.000 2.084 76 N HA -0.153 4.587 4.740 0.000 0.000 0.190 76 N C 1.618 177.143 175.510 0.025 0.000 1.030 76 N CA 1.525 54.594 53.050 0.031 0.000 0.849 76 N CB -0.586 37.906 38.487 0.007 0.000 1.012 76 N HN 0.651 nan 8.380 nan 0.000 0.423 77 E N 0.394 120.605 120.200 0.019 0.000 2.086 77 E HA -0.159 4.192 4.350 0.000 0.000 0.200 77 E C 1.218 177.834 176.600 0.026 0.000 1.012 77 E CA 0.871 57.283 56.400 0.020 0.000 0.812 77 E CB -0.167 29.549 29.700 0.026 0.000 0.743 77 E HN 0.342 nan 8.360 nan 0.000 0.453 78 L N 0.653 121.897 121.223 0.035 0.000 2.627 78 L HA 0.020 4.360 4.340 0.000 0.000 0.232 78 L C 0.069 176.958 176.870 0.033 0.000 1.150 78 L CA 0.082 54.943 54.840 0.034 0.000 0.917 78 L CB -0.035 42.048 42.059 0.041 0.000 1.104 78 L HN 0.071 nan 8.230 nan 0.000 0.445 79 E N 0.212 120.431 120.200 0.033 0.000 2.637 79 E HA -0.207 4.143 4.350 0.000 0.000 0.265 79 E C 0.028 176.652 176.600 0.041 0.000 1.073 79 E CA 0.653 57.072 56.400 0.033 0.000 0.778 79 E CB -1.114 28.600 29.700 0.024 0.000 1.362 79 E HN 0.576 nan 8.360 nan 0.000 0.413 80 R N 0.310 120.843 120.500 0.054 0.000 2.604 80 R HA 0.466 4.806 4.340 0.000 0.000 0.287 80 R C 0.431 176.794 176.300 0.106 0.000 0.970 80 R CA -0.743 55.399 56.100 0.071 0.000 0.946 80 R CB 1.447 31.789 30.300 0.071 0.000 1.127 80 R HN -0.062 nan 8.270 nan 0.000 0.473 81 R N 1.124 121.710 120.500 0.142 0.000 2.265 81 R HA 0.211 4.552 4.340 0.000 0.000 0.314 81 R C -0.294 176.236 176.300 0.383 0.000 1.053 81 R CA -0.235 56.018 56.100 0.256 0.000 0.931 81 R CB 1.410 31.840 30.300 0.218 0.000 1.024 81 R HN 0.716 nan 8.270 nan 0.000 0.457 82 S N 2.311 118.208 115.700 0.330 0.000 2.568 82 S HA 0.623 5.093 4.470 0.000 0.000 0.302 82 S C -0.868 173.750 174.600 0.030 0.000 1.082 82 S CA -0.802 57.513 58.200 0.192 0.000 1.009 82 S CB 1.642 64.901 63.200 0.098 0.000 1.069 82 S HN 0.497 nan 8.310 nan 0.000 0.500 83 F N 2.147 121.877 119.950 -0.366 0.000 2.539 83 F HA 0.572 5.099 4.527 0.000 0.000 0.318 83 F C -1.421 174.274 175.800 -0.174 0.000 1.135 83 F CA -0.962 56.731 58.000 -0.511 0.000 0.915 83 F CB 1.648 39.965 39.000 -1.140 0.000 1.176 83 F HN 0.814 nan 8.300 nan 0.000 0.440 84 Y N 7.061 126.948 120.300 -0.688 0.000 2.352 84 Y HA 0.740 5.290 4.550 0.000 0.000 0.339 84 Y C -1.350 174.294 175.900 -0.427 0.000 0.992 84 Y CA -1.001 56.862 58.100 -0.395 0.000 1.100 84 Y CB 1.040 39.341 38.460 -0.265 0.000 1.192 84 Y HN 0.461 nan 8.280 nan 0.000 0.458 85 I N 9.139 129.254 120.570 -0.758 0.000 2.418 85 I HA 0.354 4.524 4.170 0.000 0.000 0.287 85 I C -2.500 173.132 176.117 -0.808 0.000 1.008 85 I CA -2.234 58.735 61.300 -0.552 0.000 1.104 85 I CB 2.242 40.141 38.000 -0.168 0.000 1.264 85 I HN 0.499 nan 8.210 nan 0.000 0.438 86 P HA 0.105 nan 4.420 nan 0.000 0.274 86 P C 0.275 177.457 177.300 -0.197 0.000 1.504 86 P CA -0.385 62.507 63.100 -0.346 0.000 1.011 86 P CB 1.253 32.926 31.700 -0.045 0.000 1.366 87 L N 3.786 124.882 121.223 -0.211 0.000 2.622 87 L HA 0.138 4.478 4.340 0.000 0.000 0.233 87 L C 2.209 179.018 176.870 -0.102 0.000 1.156 87 L CA 1.208 55.924 54.840 -0.207 0.000 0.866 87 L CB -1.315 40.571 42.059 -0.287 0.000 0.980 87 L HN 0.354 nan 8.230 nan 0.000 0.448 88 G N 0.617 109.382 108.800 -0.059 0.000 2.485 88 G HA2 -0.260 3.700 3.960 0.000 0.000 0.221 88 G HA3 -0.260 3.700 3.960 0.000 0.000 0.221 88 G C 1.162 176.022 174.900 -0.066 0.000 1.115 88 G CA 1.006 46.101 45.100 -0.008 0.000 0.751 88 G HN 0.558 nan 8.290 nan 0.000 0.567 89 I N -0.423 120.092 120.570 -0.092 0.000 3.864 89 I HA 0.272 4.442 4.170 0.000 0.000 0.326 89 I C 1.476 177.501 176.117 -0.153 0.000 1.444 89 I CA -1.449 59.771 61.300 -0.134 0.000 1.195 89 I CB -0.887 37.078 38.000 -0.057 0.000 1.124 89 I HN 0.322 nan 8.210 nan 0.000 0.407 90 H N 0.661 119.662 119.070 -0.115 0.000 2.460 90 H HA -0.027 4.529 4.556 0.000 0.000 0.297 90 H C 1.929 177.311 175.328 0.090 0.000 1.103 90 H CA 1.374 57.360 56.048 -0.104 0.000 1.292 90 H CB -0.621 28.900 29.762 -0.402 0.000 1.376 90 H HN 0.374 nan 8.280 nan 0.000 0.531 91 A N 0.265 122.846 122.820 -0.398 0.000 2.125 91 A HA -0.063 4.257 4.320 0.000 0.000 0.219 91 A C 1.938 179.533 177.584 0.019 0.000 1.156 91 A CA 1.437 53.408 52.037 -0.111 0.000 0.671 91 A CB -0.239 18.650 19.000 -0.185 0.000 0.794 91 A HN 0.475 nan 8.150 nan 0.000 0.459 92 S N -1.121 114.589 115.700 0.018 0.000 2.749 92 S HA 0.438 4.908 4.470 0.000 0.000 0.246 92 S C 0.094 174.750 174.600 0.092 0.000 1.023 92 S CA -0.047 58.181 58.200 0.048 0.000 1.012 92 S CB -0.418 62.791 63.200 0.016 0.000 0.942 92 S HN 0.634 nan 8.310 nan 0.000 0.531 93 I N -2.529 118.137 120.570 0.160 0.000 3.174 93 I HA 0.808 4.978 4.170 0.000 0.000 0.313 93 I C -0.667 175.627 176.117 0.295 0.000 1.155 93 I CA -0.924 60.502 61.300 0.211 0.000 0.977 93 I CB 2.008 40.144 38.000 0.227 0.000 1.248 93 I HN -0.086 nan 8.210 nan 0.000 0.453 94 S N 0.220 116.039 115.700 0.198 0.000 2.532 94 S HA 0.408 4.878 4.470 0.000 0.000 0.301 94 S C 0.995 175.505 174.600 -0.150 0.000 1.083 94 S CA 0.106 58.315 58.200 0.016 0.000 1.025 94 S CB 1.469 64.664 63.200 -0.008 0.000 1.056 94 S HN 0.947 nan 8.310 nan 0.000 0.494 95 T N 1.883 116.061 114.554 -0.628 0.000 2.897 95 T HA -0.094 4.256 4.350 0.000 0.000 0.271 95 T C 1.888 176.441 174.700 -0.246 0.000 1.084 95 T CA 1.301 62.960 62.100 -0.734 0.000 1.123 95 T CB -0.738 67.663 68.868 -0.780 0.000 0.865 95 T HN 0.788 nan 8.240 nan 0.000 0.496 96 A N 1.393 124.121 122.820 -0.154 0.000 2.024 96 A HA 0.066 4.386 4.320 0.000 0.000 0.220 96 A C 2.239 179.807 177.584 -0.026 0.000 1.164 96 A CA 1.418 53.413 52.037 -0.069 0.000 0.643 96 A CB -0.888 18.084 19.000 -0.046 0.000 0.806 96 A HN 0.501 nan 8.150 nan 0.000 0.451 97 L N -0.226 121.005 121.223 0.014 0.000 2.127 97 L HA -0.123 4.217 4.340 0.000 0.000 0.211 97 L C 2.052 178.928 176.870 0.008 0.000 1.089 97 L CA 1.633 56.500 54.840 0.046 0.000 0.757 97 L CB -0.396 41.754 42.059 0.150 0.000 0.899 97 L HN 0.443 nan 8.230 nan 0.000 0.434 98 L N -0.880 120.365 121.223 0.038 0.000 2.376 98 L HA -0.040 4.301 4.340 0.000 0.000 0.219 98 L C 0.716 177.582 176.870 -0.006 0.000 1.133 98 L CA 0.039 54.899 54.840 0.032 0.000 0.816 98 L CB -0.603 41.506 42.059 0.083 0.000 0.933 98 L HN 0.266 nan 8.230 nan 0.000 0.449 99 E N 0.432 120.621 120.200 -0.019 0.000 2.376 99 E HA 0.188 4.538 4.350 0.000 0.000 0.266 99 E C 1.102 177.688 176.600 -0.023 0.000 1.009 99 E CA 0.524 56.912 56.400 -0.020 0.000 0.902 99 E CB 0.593 30.279 29.700 -0.023 0.000 0.972 99 E HN 0.290 nan 8.360 nan 0.000 0.439 100 G N 2.948 111.741 108.800 -0.013 0.000 2.189 100 G HA2 -0.332 3.628 3.960 0.000 0.000 0.267 100 G HA3 -0.332 3.628 3.960 0.000 0.000 0.267 100 G C 0.813 175.728 174.900 0.025 0.000 0.975 100 G CA 0.423 45.517 45.100 -0.010 0.000 0.644 100 G HN 0.554 nan 8.290 nan 0.000 0.537 101 L N 1.116 122.363 121.223 0.040 0.000 2.275 101 L HA -0.035 4.305 4.340 0.000 0.000 0.215 101 L C 2.853 179.849 176.870 0.211 0.000 1.119 101 L CA 1.593 56.520 54.840 0.145 0.000 0.790 101 L CB -0.347 41.708 42.059 -0.007 0.000 0.919 101 L HN 0.603 nan 8.230 nan 0.000 0.443 102 E N -0.018 120.234 120.200 0.087 0.000 2.401 102 E HA -0.243 4.108 4.350 0.000 0.000 0.199 102 E C 1.408 178.036 176.600 0.047 0.000 1.023 102 E CA 0.804 57.242 56.400 0.063 0.000 0.859 102 E CB -0.204 29.508 29.700 0.020 0.000 0.780 102 E HN 0.521 nan 8.360 nan 0.000 0.523 103 Q N 0.039 119.844 119.800 0.009 0.000 2.369 103 Q HA 0.075 4.415 4.340 0.000 0.000 0.206 103 Q C 0.183 176.069 176.000 -0.189 0.000 0.963 103 Q CA 0.376 56.111 55.803 -0.113 0.000 0.894 103 Q CB -0.295 28.320 28.738 -0.206 0.000 0.965 103 Q HN 0.300 nan 8.270 nan 0.000 0.475 104 F N 1.078 121.027 119.950 -0.003 0.000 2.382 104 F HA 0.045 4.572 4.527 0.000 0.000 0.331 104 F C 1.576 177.395 175.800 0.031 0.000 1.121 104 F CA -0.214 57.804 58.000 0.030 0.000 1.183 104 F CB 0.693 39.733 39.000 0.067 0.000 1.207 104 F HN -0.100 nan 8.300 nan 0.000 0.555 105 D N 0.844 121.380 120.400 0.226 0.000 2.194 105 D HA -0.000 4.640 4.640 0.000 0.000 0.204 105 D C 0.023 176.410 176.300 0.145 0.000 0.964 105 D CA 1.234 55.320 54.000 0.142 0.000 0.846 105 D CB 0.300 41.167 40.800 0.111 0.000 0.962 105 D HN 0.104 nan 8.370 nan 0.000 0.490 106 L N 0.745 122.080 121.223 0.186 0.000 2.439 106 L HA 0.349 4.689 4.340 0.000 0.000 0.270 106 L C -1.720 175.222 176.870 0.119 0.000 0.972 106 L CA -0.632 54.286 54.840 0.130 0.000 0.836 106 L CB 1.914 44.041 42.059 0.113 0.000 1.255 106 L HN -0.311 nan 8.230 nan 0.000 0.404 107 I N 4.530 125.143 120.570 0.072 0.000 2.406 107 I HA 0.509 4.679 4.170 0.000 0.000 0.290 107 I C -0.742 175.379 176.117 0.007 0.000 0.999 107 I CA -0.183 61.139 61.300 0.036 0.000 1.124 107 I CB 1.711 39.723 38.000 0.021 0.000 1.289 107 I HN 0.503 nan 8.210 nan 0.000 0.441 108 C N 6.836 126.137 119.300 0.001 0.000 2.369 108 C HA 0.641 5.101 4.460 0.000 0.000 0.322 108 C C 0.085 174.992 174.990 -0.139 0.000 1.258 108 C CA -0.865 58.138 59.018 -0.025 0.000 1.487 108 C CB 0.430 28.212 27.740 0.069 0.000 2.165 108 C HN 0.552 nan 8.230 nan 0.000 0.483 109 I N 2.766 123.249 120.570 -0.145 0.000 2.405 109 I HA 0.207 4.377 4.170 0.000 0.000 0.280 109 I C -0.384 175.614 176.117 -0.199 0.000 1.027 109 I CA 0.084 61.263 61.300 -0.202 0.000 1.161 109 I CB 0.643 38.573 38.000 -0.117 0.000 1.300 109 I HN 0.568 nan 8.210 nan 0.000 0.463 110 D N 6.275 126.491 120.400 -0.306 0.000 2.350 110 D HA 0.053 4.693 4.640 0.000 0.000 0.249 110 D C 0.151 176.367 176.300 -0.139 0.000 1.119 110 D CA 0.624 54.514 54.000 -0.183 0.000 0.886 110 D CB 0.792 41.491 40.800 -0.167 0.000 1.195 110 D HN 0.496 nan 8.370 nan 0.000 0.437 111 D N 2.167 122.521 120.400 -0.077 0.000 2.699 111 D HA -0.174 4.466 4.640 0.000 0.000 0.239 111 D C 1.256 177.524 176.300 -0.054 0.000 1.136 111 D CA 0.192 54.162 54.000 -0.050 0.000 0.668 111 D CB -1.197 39.579 40.800 -0.041 0.000 1.060 111 D HN 0.251 nan 8.370 nan 0.000 0.429 112 V N 1.124 121.022 119.914 -0.026 0.000 2.568 112 V HA -0.281 3.839 4.120 0.000 0.000 0.253 112 V C 1.975 178.184 176.094 0.191 0.000 1.072 112 V CA 2.645 64.977 62.300 0.052 0.000 1.084 112 V CB -0.024 31.853 31.823 0.090 0.000 0.676 112 V HN 0.346 nan 8.190 nan 0.000 0.469 113 D N 0.140 120.634 120.400 0.156 0.000 2.378 113 D HA 0.007 4.647 4.640 0.000 0.000 0.227 113 D C 1.821 178.021 176.300 -0.166 0.000 1.012 113 D CA 0.967 54.926 54.000 -0.069 0.000 0.905 113 D CB -0.197 40.522 40.800 -0.136 0.000 0.895 113 D HN 0.498 nan 8.370 nan 0.000 0.532 114 A N 0.760 123.508 122.820 -0.120 0.000 2.070 114 A HA -0.024 4.296 4.320 0.000 0.000 0.220 114 A C 2.012 179.393 177.584 -0.340 0.000 1.159 114 A CA 1.506 53.452 52.037 -0.152 0.000 0.656 114 A CB -0.395 18.573 19.000 -0.053 0.000 0.800 114 A HN 0.393 nan 8.150 nan 0.000 0.453 115 V N -4.296 115.411 119.914 -0.346 0.000 3.176 115 V HA 0.684 4.804 4.120 0.000 0.000 0.332 115 V C 0.690 176.739 176.094 -0.075 0.000 1.414 115 V CA -0.382 61.704 62.300 -0.357 0.000 1.133 115 V CB -0.938 30.500 31.823 -0.640 0.000 1.088 115 V HN 0.562 nan 8.190 nan 0.000 0.473 116 A N 0.962 123.653 122.820 -0.215 0.000 2.546 116 A HA 0.493 4.813 4.320 0.000 0.000 0.243 116 A C 1.699 179.199 177.584 -0.140 0.000 1.063 116 A CA 1.016 52.811 52.037 -0.403 0.000 0.757 116 A CB -0.689 17.726 19.000 -0.976 0.000 0.991 116 A HN 2.094 nan 8.150 nan 0.000 0.503 117 G N 0.879 109.680 108.800 0.002 0.000 2.176 117 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 117 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 117 G C 0.320 175.271 174.900 0.085 0.000 0.979 117 G CA 0.463 45.577 45.100 0.023 0.000 0.641 117 G HN 1.327 nan 8.290 nan 0.000 0.530 118 H N 2.224 121.332 119.070 0.063 0.000 2.934 118 H HA 0.350 4.906 4.556 0.000 0.000 0.273 118 H C -1.063 174.351 175.328 0.144 0.000 1.121 118 H CA -1.245 54.873 56.048 0.117 0.000 1.451 118 H CB 1.594 31.469 29.762 0.189 0.000 1.469 118 H HN 0.126 nan 8.280 nan 0.000 0.476 119 P HA -0.168 nan 4.420 nan 0.000 0.218 119 P C 1.524 178.953 177.300 0.215 0.000 1.148 119 P CA 0.619 63.807 63.100 0.146 0.000 0.822 119 P CB 0.545 32.267 31.700 0.037 0.000 0.784 120 L N -2.847 118.580 121.223 0.340 0.000 2.095 120 L HA 0.018 4.358 4.340 0.000 0.000 0.204 120 L C 2.494 179.407 176.870 0.072 0.000 1.080 120 L CA 1.165 56.104 54.840 0.165 0.000 0.759 120 L CB -2.173 39.952 42.059 0.111 0.000 0.914 120 L HN 0.009 nan 8.230 nan 0.000 0.439 121 W N 1.174 122.529 121.300 0.092 0.000 2.358 121 W HA -0.137 4.523 4.660 0.000 0.000 0.303 121 W C 2.606 179.175 176.519 0.084 0.000 1.208 121 W CA 0.902 58.230 57.345 -0.030 0.000 1.274 121 W CB -0.030 29.302 29.460 -0.213 0.000 1.138 121 W HN 0.224 nan 8.180 nan 0.000 0.515 122 E N 0.030 120.455 120.200 0.375 0.000 2.058 122 E HA -0.291 4.059 4.350 0.000 0.000 0.194 122 E C 1.908 178.643 176.600 0.226 0.000 0.997 122 E CA 1.587 58.152 56.400 0.276 0.000 0.801 122 E CB -0.345 29.490 29.700 0.225 0.000 0.746 122 E HN 0.411 nan 8.360 nan 0.000 0.450 123 E N 0.401 120.711 120.200 0.183 0.000 2.077 123 E HA -0.194 4.156 4.350 0.000 0.000 0.193 123 E C 2.038 178.771 176.600 0.221 0.000 0.989 123 E CA 0.927 57.437 56.400 0.184 0.000 0.800 123 E CB -0.037 29.730 29.700 0.112 0.000 0.746 123 E HN 0.213 nan 8.360 nan 0.000 0.452 124 A N 0.863 123.775 122.820 0.153 0.000 1.902 124 A HA -0.157 4.163 4.320 0.000 0.000 0.217 124 A C 2.123 179.820 177.584 0.187 0.000 1.181 124 A CA 1.259 53.364 52.037 0.115 0.000 0.623 124 A CB -0.540 18.457 19.000 -0.005 0.000 0.818 124 A HN 0.305 nan 8.150 nan 0.000 0.443 125 I N -1.882 118.850 120.570 0.271 0.000 2.252 125 I HA -0.188 3.982 4.170 0.000 0.000 0.245 125 I C 2.315 178.652 176.117 0.366 0.000 1.102 125 I CA 1.350 62.829 61.300 0.299 0.000 1.385 125 I CB -0.348 37.841 38.000 0.314 0.000 1.064 125 I HN 0.442 nan 8.210 nan 0.000 0.414 126 F N 2.322 122.374 119.950 0.170 0.000 2.091 126 F HA -0.311 4.216 4.527 0.000 0.000 0.299 126 F C 2.102 177.989 175.800 0.145 0.000 1.103 126 F CA 1.946 60.011 58.000 0.109 0.000 1.228 126 F CB -0.449 38.561 39.000 0.017 0.000 0.984 126 F HN 0.097 nan 8.300 nan 0.000 0.477 127 D N 0.395 120.806 120.400 0.018 0.000 2.144 127 D HA -0.175 4.465 4.640 0.000 0.000 0.199 127 D C 2.263 178.519 176.300 -0.074 0.000 0.984 127 D CA 1.401 55.339 54.000 -0.103 0.000 0.834 127 D CB -0.641 40.179 40.800 0.033 0.000 0.955 127 D HN 0.362 nan 8.370 nan 0.000 0.465 128 L N -0.207 121.028 121.223 0.020 0.000 2.046 128 L HA -0.165 4.175 4.340 0.000 0.000 0.208 128 L C 2.053 178.915 176.870 -0.013 0.000 1.077 128 L CA 1.521 56.366 54.840 0.008 0.000 0.747 128 L CB -0.830 41.243 42.059 0.023 0.000 0.896 128 L HN 0.009 nan 8.230 nan 0.000 0.432 129 Y N 0.377 120.627 120.300 -0.082 0.000 2.114 129 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 129 Y C 2.543 178.375 175.900 -0.113 0.000 1.165 129 Y CA 2.179 60.232 58.100 -0.079 0.000 1.148 129 Y CB -0.453 37.958 38.460 -0.081 0.000 0.972 129 Y HN 0.379 nan 8.280 nan 0.000 0.504 130 N N -0.336 118.327 118.700 -0.062 0.000 2.216 130 N HA -0.099 4.642 4.740 0.000 0.000 0.183 130 N C 1.811 177.291 175.510 -0.051 0.000 1.017 130 N CA 1.120 54.105 53.050 -0.107 0.000 0.861 130 N CB -0.355 37.971 38.487 -0.269 0.000 0.986 130 N HN 0.363 nan 8.380 nan 0.000 0.428 131 R N 0.398 120.868 120.500 -0.049 0.000 2.081 131 R HA 0.008 4.348 4.340 0.000 0.000 0.235 131 R C 2.082 178.378 176.300 -0.008 0.000 1.131 131 R CA 0.784 56.869 56.100 -0.024 0.000 0.960 131 R CB -0.399 29.889 30.300 -0.020 0.000 0.856 131 R HN 0.036 nan 8.270 nan 0.000 0.436 132 V N 1.108 121.017 119.914 -0.009 0.000 2.343 132 V HA -0.246 3.874 4.120 0.000 0.000 0.247 132 V C 2.486 178.588 176.094 0.015 0.000 1.051 132 V CA 1.926 64.226 62.300 0.000 0.000 1.036 132 V CB -0.735 31.071 31.823 -0.028 0.000 0.654 132 V HN 0.396 nan 8.190 nan 0.000 0.451 133 A N 0.034 122.870 122.820 0.026 0.000 1.859 133 A HA -0.298 4.022 4.320 0.000 0.000 0.217 133 A C 2.396 179.994 177.584 0.024 0.000 1.198 133 A CA 2.399 54.460 52.037 0.039 0.000 0.629 133 A CB -0.876 18.158 19.000 0.058 0.000 0.830 133 A HN 0.482 nan 8.150 nan 0.000 0.446 134 E N -0.645 119.563 120.200 0.013 0.000 2.118 134 E HA -0.228 4.122 4.350 0.000 0.000 0.195 134 E C 2.245 178.849 176.600 0.007 0.000 0.992 134 E CA 1.688 58.093 56.400 0.007 0.000 0.804 134 E CB -0.457 29.243 29.700 -0.001 0.000 0.741 134 E HN 0.682 nan 8.360 nan 0.000 0.458 135 Q N -0.295 119.509 119.800 0.007 0.000 2.230 135 Q HA 0.021 4.362 4.340 0.000 0.000 0.202 135 Q C 1.275 177.281 176.000 0.010 0.000 0.963 135 Q CA 1.371 57.178 55.803 0.006 0.000 0.866 135 Q CB -0.125 28.616 28.738 0.006 0.000 0.931 135 Q HN 0.567 nan 8.270 nan 0.000 0.452 136 K N -0.601 119.808 120.400 0.016 0.000 3.274 136 K HA -0.257 4.063 4.320 0.000 0.000 0.300 136 K C 0.992 177.603 176.600 0.019 0.000 1.230 136 K CA 1.269 57.567 56.287 0.018 0.000 0.884 136 K CB -1.120 31.388 32.500 0.014 0.000 1.242 136 K HN 0.380 nan 8.250 nan 0.000 0.467 137 R N -0.539 119.974 120.500 0.022 0.000 2.237 137 R HA 0.231 4.571 4.340 0.000 0.000 0.195 137 R C 1.069 177.391 176.300 0.036 0.000 0.956 137 R CA 0.576 56.691 56.100 0.024 0.000 1.029 137 R CB 0.644 30.955 30.300 0.019 0.000 0.972 137 R HN 0.164 nan 8.270 nan 0.000 0.493 138 G N -0.501 108.324 108.800 0.041 0.000 2.664 138 G HA2 0.489 4.449 3.960 0.000 0.000 0.303 138 G HA3 0.489 4.449 3.960 0.000 0.000 0.303 138 G C -1.477 173.452 174.900 0.047 0.000 1.243 138 G CA -0.640 44.491 45.100 0.052 0.000 0.826 138 G HN 0.066 nan 8.290 nan 0.000 0.498 139 S N -1.128 114.603 115.700 0.050 0.000 2.569 139 S HA 0.657 5.127 4.470 0.000 0.000 0.280 139 S C -1.676 172.932 174.600 0.014 0.000 1.111 139 S CA -0.420 57.803 58.200 0.038 0.000 0.887 139 S CB 1.934 65.167 63.200 0.054 0.000 1.095 139 S HN 0.817 nan 8.310 nan 0.000 0.476 140 L N 2.860 124.064 121.223 -0.033 0.000 2.305 140 L HA 0.672 5.013 4.340 0.000 0.000 0.284 140 L C -1.489 175.347 176.870 -0.056 0.000 1.013 140 L CA -0.269 54.508 54.840 -0.104 0.000 0.819 140 L CB 0.521 42.394 42.059 -0.309 0.000 1.227 140 L HN 0.638 nan 8.230 nan 0.000 0.417 141 I N 6.093 126.650 120.570 -0.021 0.000 2.378 141 I HA 0.574 4.744 4.170 0.000 0.000 0.291 141 I C -0.476 175.634 176.117 -0.013 0.000 0.992 141 I CA -0.917 60.397 61.300 0.024 0.000 1.154 141 I CB 1.907 39.941 38.000 0.056 0.000 1.315 141 I HN 0.498 nan 8.210 nan 0.000 0.448 142 V N 2.576 122.488 119.914 -0.002 0.000 2.914 142 V HA 0.870 4.990 4.120 0.000 0.000 0.314 142 V C -0.256 175.753 176.094 -0.141 0.000 1.084 142 V CA -0.461 61.799 62.300 -0.066 0.000 0.963 142 V CB 1.841 33.643 31.823 -0.036 0.000 1.025 142 V HN 0.791 nan 8.190 nan 0.000 0.432 143 S N 2.166 117.774 115.700 -0.153 0.000 2.566 143 S HA 1.024 5.494 4.470 0.000 0.000 0.298 143 S C -0.341 174.161 174.600 -0.163 0.000 1.083 143 S CA -0.114 57.993 58.200 -0.155 0.000 0.978 143 S CB 1.798 64.971 63.200 -0.044 0.000 1.073 143 S HN 2.476 nan 8.310 nan 0.000 0.491 144 A N 0.779 123.542 122.820 -0.095 0.000 2.588 144 A HA 0.790 5.110 4.320 0.000 0.000 0.290 144 A C 0.141 177.829 177.584 0.173 0.000 1.136 144 A CA -0.655 51.392 52.037 0.017 0.000 0.681 144 A CB 0.683 19.687 19.000 0.007 0.000 1.282 144 A HN 0.855 nan 8.150 nan 0.000 0.421 145 S N -0.490 115.305 115.700 0.158 0.000 2.556 145 S HA 0.555 5.025 4.470 0.000 0.000 0.216 145 S C 0.439 175.188 174.600 0.249 0.000 0.970 145 S CA 0.657 58.980 58.200 0.205 0.000 0.912 145 S CB 0.031 63.293 63.200 0.103 0.000 0.790 145 S HN 1.583 nan 8.310 nan 0.000 0.504 146 A N 1.290 124.184 122.820 0.122 0.000 2.610 146 A HA 0.703 5.023 4.320 0.000 0.000 0.291 146 A C -0.092 177.095 177.584 -0.662 0.000 1.086 146 A CA -0.733 51.102 52.037 -0.337 0.000 0.677 146 A CB 0.430 19.290 19.000 -0.233 0.000 1.278 146 A HN 0.282 nan 8.150 nan 0.000 0.414 147 S N 0.753 115.637 115.700 -1.361 0.000 2.580 147 S HA 0.528 4.998 4.470 0.000 0.000 0.266 147 S C -2.231 172.133 174.600 -0.394 0.000 1.354 147 S CA -0.518 57.080 58.200 -1.003 0.000 1.008 147 S CB -0.226 62.514 63.200 -0.767 0.000 0.898 147 S HN 0.486 nan 8.310 nan 0.000 0.555 151 A N 0.376 123.110 122.820 -0.144 0.000 2.235 151 A HA 0.537 4.858 4.320 0.000 0.000 0.208 151 A C 2.032 179.397 177.584 -0.366 0.000 1.172 151 A CA 1.330 53.247 52.037 -0.200 0.000 0.786 151 A CB -0.530 18.429 19.000 -0.067 0.000 0.804 151 A HN 1.283 nan 8.150 nan 0.000 0.479 152 G N -2.071 106.568 108.800 -0.268 0.000 2.157 152 G HA2 -0.218 3.742 3.960 0.000 0.000 0.239 152 G HA3 -0.218 3.742 3.960 0.000 0.000 0.239 152 G C -0.061 174.681 174.900 -0.263 0.000 0.982 152 G CA -0.077 44.869 45.100 -0.256 0.000 0.650 152 G HN 0.282 nan 8.290 nan 0.000 0.527 153 F N -0.149 119.773 119.950 -0.046 0.000 2.529 153 F HA 0.462 4.989 4.527 0.000 0.000 0.365 153 F C 1.626 177.386 175.800 -0.067 0.000 1.102 153 F CA 0.356 58.331 58.000 -0.040 0.000 1.271 153 F CB 1.399 40.377 39.000 -0.038 0.000 1.120 153 F HN -0.090 nan 8.300 nan 0.000 0.579 154 V N 2.306 122.303 119.914 0.137 0.000 2.806 154 V HA 0.040 4.160 4.120 0.000 0.000 0.239 154 V C 0.363 176.450 176.094 -0.012 0.000 1.113 154 V CA -0.109 62.209 62.300 0.031 0.000 1.137 154 V CB -0.188 31.643 31.823 0.013 0.000 0.865 154 V HN 0.489 nan 8.190 nan 0.000 0.482 155 L N 3.534 124.751 121.223 -0.011 0.000 2.745 155 L HA 0.085 4.425 4.340 0.000 0.000 0.273 155 L C -1.434 175.335 176.870 -0.168 0.000 1.156 155 L CA -0.582 54.197 54.840 -0.102 0.000 0.982 155 L CB 0.343 42.329 42.059 -0.121 0.000 1.295 155 L HN 0.049 nan 8.230 nan 0.000 0.483 156 P HA -0.126 nan 4.420 nan 0.000 0.216 156 P C 0.795 177.928 177.300 -0.279 0.000 1.150 156 P CA 1.141 64.123 63.100 -0.197 0.000 0.837 156 P CB 0.249 31.856 31.700 -0.155 0.000 0.786 157 D N -1.083 119.107 120.400 -0.350 0.000 2.144 157 D HA -0.124 4.516 4.640 0.000 0.000 0.199 157 D C 1.819 177.898 176.300 -0.367 0.000 0.984 157 D CA 0.808 54.553 54.000 -0.425 0.000 0.834 157 D CB -0.704 39.642 40.800 -0.756 0.000 0.955 157 D HN 0.058 nan 8.370 nan 0.000 0.465 158 L N 0.440 121.445 121.223 -0.364 0.000 2.027 158 L HA -0.116 4.224 4.340 0.000 0.000 0.206 158 L C 2.185 178.822 176.870 -0.389 0.000 1.074 158 L CA 1.289 55.981 54.840 -0.246 0.000 0.745 158 L CB -0.512 41.441 42.059 -0.177 0.000 0.898 158 L HN -0.133 nan 8.230 nan 0.000 0.433 159 V N -0.749 118.959 119.914 -0.343 0.000 2.392 159 V HA -0.278 3.842 4.120 0.000 0.000 0.249 159 V C 2.603 178.413 176.094 -0.473 0.000 1.059 159 V CA 1.829 63.917 62.300 -0.353 0.000 1.051 159 V CB -0.805 30.872 31.823 -0.243 0.000 0.658 159 V HN 0.510 nan 8.190 nan 0.000 0.455 160 S N -0.871 114.468 115.700 -0.601 0.000 2.359 160 S HA -0.095 4.375 4.470 0.000 0.000 0.224 160 S C 1.312 175.246 174.600 -1.110 0.000 1.035 160 S CA 0.933 58.464 58.200 -1.115 0.000 1.018 160 S CB -0.220 62.185 63.200 -1.325 0.000 0.876 160 S HN 0.431 nan 8.310 nan 0.000 0.448 164 W N 2.072 123.327 121.300 -0.075 0.000 2.658 164 W HA 0.503 5.163 4.660 0.000 0.000 0.263 164 W C 1.537 178.021 176.519 -0.058 0.000 1.274 164 W CA 0.921 58.215 57.345 -0.086 0.000 1.343 164 W CB -0.773 28.677 29.460 -0.016 0.000 1.106 164 W HN 0.248 nan 8.180 nan 0.000 0.615 165 G N 0.624 109.541 108.800 0.195 0.000 2.570 165 G HA2 0.353 4.313 3.960 0.000 0.000 0.276 165 G HA3 0.353 4.313 3.960 0.000 0.000 0.276 165 G C -0.403 174.536 174.900 0.065 0.000 1.346 165 G CA -0.733 44.459 45.100 0.153 0.000 1.034 165 G HN -0.134 nan 8.290 nan 0.000 0.512 166 L N -0.315 120.949 121.223 0.070 0.000 2.397 166 L HA 0.348 4.688 4.340 0.000 0.000 0.271 166 L C 0.221 177.067 176.870 -0.040 0.000 1.148 166 L CA 0.079 54.895 54.840 -0.040 0.000 0.825 166 L CB 1.199 43.278 42.059 0.033 0.000 1.117 166 L HN 0.323 nan 8.230 nan 0.000 0.456 167 T N 1.825 116.241 114.554 -0.229 0.000 2.881 167 T HA 0.505 4.855 4.350 0.000 0.000 0.291 167 T C -1.190 173.342 174.700 -0.279 0.000 0.990 167 T CA -0.474 61.600 62.100 -0.043 0.000 0.976 167 T CB 0.741 69.647 68.868 0.062 0.000 0.970 167 T HN 0.135 nan 8.240 nan 0.000 0.438 168 Y N 1.759 122.186 120.300 0.212 0.000 2.376 168 Y HA 0.477 5.028 4.550 0.000 0.000 0.340 168 Y C 0.333 176.157 175.900 -0.126 0.000 0.965 168 Y CA -0.993 57.140 58.100 0.056 0.000 1.078 168 Y CB 1.812 40.284 38.460 0.021 0.000 1.193 168 Y HN 0.497 nan 8.280 nan 0.000 0.452 169 Q N 3.989 123.678 119.800 -0.185 0.000 2.278 169 Q HA 0.498 4.839 4.340 0.000 0.000 0.257 169 Q C -1.447 174.327 176.000 -0.378 0.000 0.928 169 Q CA -0.553 54.798 55.803 -0.753 0.000 0.932 169 Q CB 0.870 29.114 28.738 -0.824 0.000 1.221 169 Q HN 0.726 nan 8.270 nan 0.000 0.434 170 L N 3.900 124.901 121.223 -0.369 0.000 2.292 170 L HA 0.287 4.627 4.340 0.000 0.000 0.284 170 L C 0.260 177.042 176.870 -0.145 0.000 1.065 170 L CA -0.744 54.011 54.840 -0.142 0.000 0.806 170 L CB 1.240 43.278 42.059 -0.036 0.000 1.175 170 L HN 0.566 nan 8.230 nan 0.000 0.431 171 Q N 3.538 123.299 119.800 -0.066 0.000 2.306 171 Q HA 0.351 4.691 4.340 0.000 0.000 0.241 171 Q C -1.891 174.102 176.000 -0.011 0.000 0.948 171 Q CA -1.486 54.290 55.803 -0.045 0.000 0.886 171 Q CB 0.789 29.516 28.738 -0.018 0.000 1.227 171 Q HN 0.400 nan 8.270 nan 0.000 0.457 176 D N 1.094 121.471 120.400 -0.038 0.000 2.363 176 D HA -0.033 4.608 4.640 0.000 0.000 0.226 176 D C 0.914 177.189 176.300 -0.041 0.000 1.020 176 D CA 0.688 54.668 54.000 -0.033 0.000 0.892 176 D CB -0.185 40.606 40.800 -0.015 0.000 0.900 176 D HN 0.455 nan 8.370 nan 0.000 0.531 177 E N -0.092 120.068 120.200 -0.067 0.000 2.472 177 E HA 0.080 4.430 4.350 0.000 0.000 0.196 177 E C 1.483 177.936 176.600 -0.244 0.000 1.033 177 E CA -0.150 56.184 56.400 -0.111 0.000 0.886 177 E CB 0.302 29.964 29.700 -0.064 0.000 0.944 177 E HN 0.245 nan 8.360 nan 0.000 0.492 178 K N 0.668 120.952 120.400 -0.193 0.000 2.057 178 K HA -0.156 4.164 4.320 0.000 0.000 0.207 178 K C 2.058 178.563 176.600 -0.158 0.000 1.049 178 K CA 0.857 57.019 56.287 -0.209 0.000 0.931 178 K CB -0.059 32.340 32.500 -0.167 0.000 0.714 178 K HN 0.039 nan 8.250 nan 0.000 0.440 179 L N 1.153 122.315 121.223 -0.102 0.000 2.046 179 L HA -0.158 4.182 4.340 0.000 0.000 0.208 179 L C 2.239 179.091 176.870 -0.030 0.000 1.077 179 L CA 1.787 56.597 54.840 -0.050 0.000 0.747 179 L CB -0.645 41.398 42.059 -0.026 0.000 0.896 179 L HN 0.146 nan 8.230 nan 0.000 0.432 180 A N -0.503 122.289 122.820 -0.048 0.000 1.908 180 A HA -0.200 4.120 4.320 0.000 0.000 0.218 180 A C 2.463 180.044 177.584 -0.005 0.000 1.181 180 A CA 2.088 54.128 52.037 0.005 0.000 0.627 180 A CB -1.250 17.789 19.000 0.065 0.000 0.818 180 A HN 0.583 nan 8.150 nan 0.000 0.445 181 A N -0.503 122.173 122.820 -0.239 0.000 1.877 181 A HA -0.050 4.270 4.320 0.000 0.000 0.216 181 A C 2.163 179.833 177.584 0.144 0.000 1.186 181 A CA 1.824 53.742 52.037 -0.197 0.000 0.620 181 A CB -0.681 18.059 19.000 -0.434 0.000 0.822 181 A HN 0.821 nan 8.150 nan 0.000 0.443 182 L N -0.214 121.115 121.223 0.176 0.000 1.994 182 L HA -0.221 4.119 4.340 0.000 0.000 0.208 182 L C 2.433 179.411 176.870 0.180 0.000 1.071 182 L CA 2.579 57.598 54.840 0.298 0.000 0.745 182 L CB -0.940 41.197 42.059 0.130 0.000 0.892 182 L HN 0.513 nan 8.230 nan 0.000 0.431 183 Q N -0.737 119.126 119.800 0.105 0.000 2.096 183 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 183 Q C 2.427 178.473 176.000 0.077 0.000 0.982 183 Q CA 2.161 58.012 55.803 0.081 0.000 0.850 183 Q CB -0.285 28.491 28.738 0.064 0.000 0.901 183 Q HN 0.516 nan 8.270 nan 0.000 0.422 184 R N 0.317 120.871 120.500 0.090 0.000 2.073 184 R HA -0.110 4.230 4.340 0.000 0.000 0.234 184 R C 2.141 178.461 176.300 0.034 0.000 1.134 184 R CA 1.131 57.279 56.100 0.080 0.000 0.952 184 R CB 0.091 30.475 30.300 0.140 0.000 0.850 184 R HN 0.080 nan 8.270 nan 0.000 0.433 185 R N 0.147 120.646 120.500 -0.002 0.000 2.096 185 R HA -0.059 4.281 4.340 0.000 0.000 0.235 185 R C 2.190 178.468 176.300 -0.035 0.000 1.127 185 R CA 1.320 57.354 56.100 -0.110 0.000 0.968 185 R CB -0.550 29.502 30.300 -0.414 0.000 0.861 185 R HN 0.339 nan 8.270 nan 0.000 0.440 186 A N 1.607 124.447 122.820 0.033 0.000 1.873 186 A HA 0.071 4.391 4.320 0.000 0.000 0.215 186 A C 1.517 179.121 177.584 0.033 0.000 1.186 186 A CA 1.143 53.210 52.037 0.049 0.000 0.616 186 A CB -0.522 18.523 19.000 0.075 0.000 0.823 186 A HN 0.367 nan 8.150 nan 0.000 0.442 190 G N 2.156 110.965 108.800 0.014 0.000 2.258 190 G HA2 -0.297 3.663 3.960 0.000 0.000 0.274 190 G HA3 -0.297 3.663 3.960 0.000 0.000 0.274 190 G C -0.229 174.685 174.900 0.023 0.000 1.021 190 G CA 0.683 45.794 45.100 0.017 0.000 0.798 190 G HN 0.119 nan 8.290 nan 0.000 0.507 191 L N 0.122 121.364 121.223 0.031 0.000 2.260 191 L HA 0.702 5.042 4.340 0.000 0.000 0.289 191 L C 0.277 177.174 176.870 0.044 0.000 1.057 191 L CA -1.051 53.815 54.840 0.042 0.000 0.811 191 L CB 1.224 43.315 42.059 0.053 0.000 1.184 191 L HN 0.154 nan 8.230 nan 0.000 0.429 192 Q N 4.163 123.988 119.800 0.042 0.000 2.281 192 Q HA 0.420 4.760 4.340 0.000 0.000 0.267 192 Q C -1.086 174.945 176.000 0.052 0.000 1.053 192 Q CA 0.464 56.290 55.803 0.040 0.000 0.905 192 Q CB 0.981 29.736 28.738 0.029 0.000 1.195 192 Q HN 0.558 nan 8.270 nan 0.000 0.398 193 L N 6.082 127.337 121.223 0.053 0.000 2.388 193 L HA 0.546 4.886 4.340 0.000 0.000 0.267 193 L C -2.571 174.330 176.870 0.052 0.000 0.995 193 L CA -2.056 52.821 54.840 0.063 0.000 0.864 193 L CB 1.470 43.573 42.059 0.073 0.000 1.216 193 L HN 0.422 nan 8.230 nan 0.000 0.430 194 P HA 0.043 nan 4.420 nan 0.000 0.265 194 P C 0.553 177.878 177.300 0.042 0.000 1.187 194 P CA 0.127 63.248 63.100 0.036 0.000 0.766 194 P CB 0.692 32.408 31.700 0.026 0.000 0.820 195 E N 1.536 121.758 120.200 0.035 0.000 2.058 195 E HA -0.271 4.079 4.350 0.000 0.000 0.194 195 E C 0.798 177.425 176.600 0.044 0.000 0.997 195 E CA 1.508 57.931 56.400 0.038 0.000 0.801 195 E CB -0.025 29.693 29.700 0.029 0.000 0.746 195 E HN 0.404 nan 8.360 nan 0.000 0.450 196 D N -0.303 120.120 120.400 0.039 0.000 2.183 196 D HA -0.100 4.540 4.640 0.000 0.000 0.203 196 D C 1.976 178.322 176.300 0.077 0.000 0.969 196 D CA 0.565 54.594 54.000 0.048 0.000 0.842 196 D CB 0.072 40.886 40.800 0.025 0.000 0.957 196 D HN 0.101 nan 8.370 nan 0.000 0.484 197 V N 0.709 120.662 119.914 0.064 0.000 2.427 197 V HA -0.106 4.015 4.120 0.000 0.000 0.248 197 V C 2.523 178.709 176.094 0.155 0.000 1.051 197 V CA 1.833 64.192 62.300 0.099 0.000 1.048 197 V CB -0.852 31.008 31.823 0.061 0.000 0.666 197 V HN 0.215 nan 8.190 nan 0.000 0.456 198 G N -0.025 108.837 108.800 0.103 0.000 2.421 198 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 198 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 198 G C 1.766 176.710 174.900 0.073 0.000 1.171 198 G CA 0.713 45.863 45.100 0.084 0.000 0.775 198 G HN 0.423 nan 8.290 nan 0.000 0.543 199 R N -0.877 119.671 120.500 0.080 0.000 2.081 199 R HA -0.005 4.335 4.340 0.000 0.000 0.235 199 R C 2.297 178.650 176.300 0.088 0.000 1.131 199 R CA 1.178 57.315 56.100 0.061 0.000 0.960 199 R CB -0.543 29.793 30.300 0.059 0.000 0.856 199 R HN 0.416 nan 8.270 nan 0.000 0.436 200 F N 1.635 121.576 119.950 -0.015 0.000 2.069 200 F HA -0.216 4.311 4.527 0.000 0.000 0.298 200 F C 1.900 177.684 175.800 -0.026 0.000 1.113 200 F CA 1.553 59.542 58.000 -0.017 0.000 1.214 200 F CB -0.267 38.728 39.000 -0.010 0.000 0.978 200 F HN -0.099 nan 8.300 nan 0.000 0.474 201 L N -0.508 120.749 121.223 0.057 0.000 2.017 201 L HA -0.217 4.123 4.340 0.000 0.000 0.208 201 L C 2.466 179.245 176.870 -0.151 0.000 1.073 201 L CA 1.074 55.868 54.840 -0.077 0.000 0.745 201 L CB -0.921 41.161 42.059 0.040 0.000 0.894 201 L HN 0.287 nan 8.230 nan 0.000 0.432 202 L N 0.306 121.468 121.223 -0.101 0.000 2.013 202 L HA -0.258 4.082 4.340 0.000 0.000 0.212 202 L C 2.192 178.973 176.870 -0.149 0.000 1.073 202 L CA 1.942 56.705 54.840 -0.128 0.000 0.753 202 L CB -0.801 41.203 42.059 -0.093 0.000 0.890 202 L HN 0.303 nan 8.230 nan 0.000 0.432 203 N N -0.893 117.716 118.700 -0.152 0.000 2.457 203 N HA -0.044 4.696 4.740 0.000 0.000 0.180 203 N C 0.682 176.057 175.510 -0.226 0.000 1.050 203 N CA 0.277 53.232 53.050 -0.159 0.000 0.906 203 N CB 0.094 38.512 38.487 -0.115 0.000 0.968 203 N HN 0.318 nan 8.380 nan 0.000 0.445 207 R N -0.297 120.131 120.500 -0.120 0.000 3.641 207 R HA -0.220 4.120 4.340 0.000 0.000 0.286 207 R C -0.580 175.639 176.300 -0.135 0.000 1.153 207 R CA 1.267 57.292 56.100 -0.125 0.000 0.775 207 R CB -1.906 28.334 30.300 -0.099 0.000 1.215 207 R HN 0.695 nan 8.270 nan 0.000 0.474 208 D N 0.054 120.367 120.400 -0.144 0.000 2.359 208 D HA 0.230 4.870 4.640 0.000 0.000 0.230 208 D C 1.302 177.472 176.300 -0.218 0.000 1.118 208 D CA -0.405 53.510 54.000 -0.141 0.000 0.844 208 D CB 0.803 41.542 40.800 -0.102 0.000 1.059 208 D HN 0.068 nan 8.370 nan 0.000 0.493 209 L N 3.283 124.353 121.223 -0.255 0.000 2.083 209 L HA -0.103 4.237 4.340 0.000 0.000 0.209 209 L C 2.434 179.054 176.870 -0.418 0.000 1.083 209 L CA 0.844 55.389 54.840 -0.492 0.000 0.752 209 L CB -0.259 41.583 42.059 -0.362 0.000 0.899 209 L HN 0.527 nan 8.230 nan 0.000 0.433 210 R N -0.217 120.212 120.500 -0.119 0.000 2.073 210 R HA -0.152 4.188 4.340 0.000 0.000 0.234 210 R C 2.242 178.529 176.300 -0.021 0.000 1.134 210 R CA 2.050 58.159 56.100 0.014 0.000 0.952 210 R CB -0.245 30.084 30.300 0.049 0.000 0.850 210 R HN 0.220 nan 8.270 nan 0.000 0.433 211 T N 1.880 116.391 114.554 -0.072 0.000 2.684 211 T HA -0.177 4.173 4.350 0.000 0.000 0.267 211 T C 1.673 176.318 174.700 -0.092 0.000 1.036 211 T CA 1.377 63.437 62.100 -0.067 0.000 1.148 211 T CB -0.326 68.494 68.868 -0.080 0.000 0.863 211 T HN 0.153 nan 8.240 nan 0.000 0.436 212 L N 0.636 121.740 121.223 -0.199 0.000 2.012 212 L HA -0.050 4.290 4.340 0.000 0.000 0.210 212 L C 1.942 178.749 176.870 -0.106 0.000 1.073 212 L CA 1.839 56.539 54.840 -0.235 0.000 0.748 212 L CB -0.953 40.843 42.059 -0.439 0.000 0.891 212 L HN 0.158 nan 8.230 nan 0.000 0.431 213 F N -0.112 119.836 119.950 -0.002 0.000 2.234 213 F HA -0.118 4.409 4.527 0.000 0.000 0.299 213 F C 2.346 178.149 175.800 0.005 0.000 1.087 213 F CA 0.840 58.844 58.000 0.007 0.000 1.340 213 F CB -1.190 37.820 39.000 0.017 0.000 1.031 213 F HN 0.185 nan 8.300 nan 0.000 0.500 214 D N 0.119 120.609 120.400 0.150 0.000 2.097 214 D HA -0.135 4.506 4.640 0.000 0.000 0.195 214 D C 2.606 178.943 176.300 0.061 0.000 0.989 214 D CA 1.165 55.216 54.000 0.086 0.000 0.827 214 D CB -0.602 40.227 40.800 0.049 0.000 0.966 214 D HN 0.085 nan 8.370 nan 0.000 0.456 215 V N 0.998 120.937 119.914 0.042 0.000 2.343 215 V HA -0.210 3.910 4.120 0.000 0.000 0.247 215 V C 2.486 178.611 176.094 0.052 0.000 1.051 215 V CA 1.014 63.328 62.300 0.025 0.000 1.036 215 V CB -0.412 31.408 31.823 -0.004 0.000 0.654 215 V HN 0.133 nan 8.190 nan 0.000 0.451 216 L N 0.672 121.952 121.223 0.095 0.000 2.042 216 L HA -0.220 4.120 4.340 0.000 0.000 0.210 216 L C 2.104 179.028 176.870 0.091 0.000 1.076 216 L CA 2.584 57.494 54.840 0.117 0.000 0.749 216 L CB -0.816 41.363 42.059 0.201 0.000 0.893 216 L HN 0.460 nan 8.230 nan 0.000 0.432 217 D N -1.001 119.449 120.400 0.084 0.000 2.104 217 D HA -0.278 4.362 4.640 0.000 0.000 0.194 217 D C 2.316 178.643 176.300 0.045 0.000 0.994 217 D CA 1.358 55.391 54.000 0.056 0.000 0.830 217 D CB -0.074 40.755 40.800 0.047 0.000 0.959 217 D HN 0.236 nan 8.370 nan 0.000 0.452 218 R N 0.220 120.742 120.500 0.037 0.000 2.083 218 R HA -0.063 4.277 4.340 0.000 0.000 0.237 218 R C 2.240 178.562 176.300 0.036 0.000 1.137 218 R CA 1.427 57.541 56.100 0.025 0.000 0.951 218 R CB -0.810 29.493 30.300 0.005 0.000 0.851 218 R HN 0.317 nan 8.270 nan 0.000 0.434 219 L N 0.252 121.500 121.223 0.041 0.000 2.093 219 L HA -0.106 4.235 4.340 0.000 0.000 0.208 219 L C 2.179 179.126 176.870 0.129 0.000 1.085 219 L CA 1.443 56.323 54.840 0.067 0.000 0.755 219 L CB -0.688 41.408 42.059 0.063 0.000 0.904 219 L HN 0.314 nan 8.230 nan 0.000 0.435 220 D N 0.760 121.218 120.400 0.098 0.000 2.092 220 D HA -0.198 4.443 4.640 0.000 0.000 0.193 220 D C 2.128 178.481 176.300 0.089 0.000 0.994 220 D CA 1.500 55.554 54.000 0.090 0.000 0.828 220 D CB 0.133 40.970 40.800 0.062 0.000 0.963 220 D HN 0.153 nan 8.370 nan 0.000 0.450 221 K N 0.070 120.512 120.400 0.070 0.000 2.057 221 K HA -0.067 4.253 4.320 0.000 0.000 0.207 221 K C 2.211 178.861 176.600 0.085 0.000 1.049 221 K CA 1.187 57.508 56.287 0.055 0.000 0.931 221 K CB -0.185 32.334 32.500 0.033 0.000 0.714 221 K HN 0.108 nan 8.250 nan 0.000 0.440 222 A N 1.333 124.241 122.820 0.146 0.000 1.933 222 A HA -0.098 4.222 4.320 0.000 0.000 0.218 222 A C 1.631 179.484 177.584 0.447 0.000 1.175 222 A CA 1.016 53.225 52.037 0.287 0.000 0.628 222 A CB -0.390 18.769 19.000 0.264 0.000 0.814 222 A HN 0.282 nan 8.150 nan 0.000 0.444 226 H N 1.708 120.799 119.070 0.035 0.000 2.539 226 H HA 0.273 4.829 4.556 0.000 0.000 0.269 226 H C 0.406 175.675 175.328 -0.097 0.000 0.980 226 H CA 0.490 56.526 56.048 -0.020 0.000 1.152 226 H CB 0.287 30.046 29.762 -0.004 0.000 1.407 226 H HN 0.593 nan 8.280 nan 0.000 0.564 227 Q N 0.818 120.615 119.800 -0.005 0.000 2.447 227 Q HA -0.206 4.134 4.340 0.000 0.000 0.348 227 Q C -0.452 175.481 176.000 -0.112 0.000 1.421 227 Q CA 0.579 56.354 55.803 -0.046 0.000 0.978 227 Q CB -1.031 27.688 28.738 -0.031 0.000 1.191 227 Q HN 0.464 nan 8.270 nan 0.000 0.371 228 R N 0.219 120.594 120.500 -0.209 0.000 2.725 228 R HA 0.470 4.810 4.340 0.000 0.000 0.277 228 R C -0.503 175.615 176.300 -0.303 0.000 0.987 228 R CA -1.016 54.860 56.100 -0.373 0.000 0.901 228 R CB 1.771 31.538 30.300 -0.888 0.000 1.207 228 R HN 0.012 nan 8.270 nan 0.000 0.463 229 K N 1.627 121.902 120.400 -0.208 0.000 2.126 229 K HA 0.287 4.607 4.320 0.000 0.000 0.257 229 K C -0.064 176.530 176.600 -0.010 0.000 1.007 229 K CA -0.397 55.843 56.287 -0.078 0.000 0.928 229 K CB 0.716 33.190 32.500 -0.042 0.000 1.013 229 K HN 0.325 nan 8.250 nan 0.000 0.473 230 L N 3.383 124.673 121.223 0.111 0.000 2.448 230 L HA 0.059 4.399 4.340 0.000 0.000 0.278 230 L C 0.698 177.649 176.870 0.135 0.000 1.201 230 L CA -0.361 54.615 54.840 0.228 0.000 1.036 230 L CB -0.880 41.291 42.059 0.187 0.000 1.325 230 L HN 0.732 nan 8.230 nan 0.000 0.441 231 T N -2.381 112.259 114.554 0.144 0.000 2.927 231 T HA 0.348 4.698 4.350 0.000 0.000 0.281 231 T C 1.581 176.295 174.700 0.023 0.000 0.998 231 T CA -0.961 61.172 62.100 0.055 0.000 1.019 231 T CB 1.962 70.851 68.868 0.035 0.000 1.061 231 T HN 0.109 nan 8.240 nan 0.000 0.518 232 I N 1.289 121.802 120.570 -0.094 0.000 2.118 232 I HA -0.062 4.109 4.170 0.000 0.000 0.241 232 I C -0.569 175.478 176.117 -0.117 0.000 1.070 232 I CA 1.133 62.297 61.300 -0.228 0.000 1.327 232 I CB -2.567 35.210 38.000 -0.373 0.000 1.034 232 I HN 0.551 nan 8.210 nan 0.000 0.405 233 P HA -0.211 nan 4.420 nan 0.000 0.216 233 P C 1.969 179.311 177.300 0.070 0.000 1.153 233 P CA 1.425 64.525 63.100 0.001 0.000 0.858 233 P CB -0.190 31.517 31.700 0.012 0.000 0.789 234 F N -0.001 119.915 119.950 -0.056 0.000 2.146 234 F HA -0.134 4.393 4.527 0.000 0.000 0.298 234 F C 2.008 177.798 175.800 -0.017 0.000 1.096 234 F CA 1.125 59.099 58.000 -0.044 0.000 1.275 234 F CB -0.957 38.023 39.000 -0.034 0.000 1.008 234 F HN -0.312 nan 8.300 nan 0.000 0.480 235 V N 0.703 120.567 119.914 -0.083 0.000 2.343 235 V HA -0.314 3.806 4.120 0.000 0.000 0.247 235 V C 2.385 178.433 176.094 -0.076 0.000 1.051 235 V CA 2.202 64.430 62.300 -0.121 0.000 1.036 235 V CB -0.664 31.185 31.823 0.043 0.000 0.654 235 V HN 0.267 nan 8.190 nan 0.000 0.451 236 K N -0.108 120.278 120.400 -0.023 0.000 2.057 236 K HA -0.130 4.190 4.320 0.000 0.000 0.207 236 K C 1.324 177.900 176.600 -0.041 0.000 1.049 236 K CA 0.856 57.151 56.287 0.013 0.000 0.931 236 K CB -0.073 32.439 32.500 0.021 0.000 0.714 236 K HN 0.566 nan 8.250 nan 0.000 0.440 240 R N 1.134 121.611 120.500 -0.038 0.000 3.422 240 R HA -0.125 4.215 4.340 0.000 0.000 0.267 240 R C -0.076 176.219 176.300 -0.007 0.000 1.074 240 R CA 0.505 56.592 56.100 -0.022 0.000 0.718 240 R CB -2.078 28.209 30.300 -0.021 0.000 1.157 240 R HN 0.348 nan 8.270 nan 0.000 0.440 241 L N 0.000 121.228 121.223 0.009 0.000 2.949 241 L HA 0.000 4.340 4.340 0.000 0.000 0.249 241 L CA 0.000 54.858 54.840 0.031 0.000 0.813 241 L CB 0.000 42.109 42.059 0.083 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502